Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_toluene.com Output=Isavuconazole_GALJUC_2113413_opt_toluene.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-22907.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 22909. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Dec-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=toluene) ---------------------------------------------------------------------- 1/7=1,14=-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=2,16=1,25=1,30=1,70=2101,71=1,72=13,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-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=2,16=1,25=1,30=1,70=2105,71=1,72=13,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 7/30=1/1,2,3,16; 1/7=1,14=-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 Number of steps in this run= 270 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 3103.1099694527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3270 439. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1117 589. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43470810 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93720 -24.72685 -24.71208 -19.15461 -14.42384 Alpha occ. eigenvalues -- -14.36265 -14.35738 -14.34122 -14.32540 -10.28708 Alpha occ. eigenvalues -- -10.28207 -10.27958 -10.27921 -10.25367 -10.25132 Alpha occ. eigenvalues -- -10.24279 -10.24204 -10.24017 -10.23620 -10.23167 Alpha occ. eigenvalues -- -10.23008 -10.22773 -10.22355 -10.22127 -10.22008 Alpha occ. eigenvalues -- -10.21583 -10.21562 -10.21294 -10.21177 -10.20780 Alpha occ. eigenvalues -- -10.19152 -7.99843 -5.96226 -5.95863 -5.95577 Alpha occ. eigenvalues -- -1.23368 -1.22437 -1.07717 -1.03994 -0.98944 Alpha occ. eigenvalues -- -0.91255 -0.90525 -0.88322 -0.88204 -0.84516 Alpha occ. eigenvalues -- -0.82996 -0.82096 -0.80465 -0.78219 -0.77170 Alpha occ. eigenvalues -- -0.76135 -0.74409 -0.73779 -0.67931 -0.66654 Alpha occ. eigenvalues -- -0.65211 -0.63776 -0.63326 -0.62404 -0.60995 Alpha occ. eigenvalues -- -0.59955 -0.59556 -0.56699 -0.56511 -0.54853 Alpha occ. eigenvalues -- -0.54066 -0.53859 -0.52739 -0.51872 -0.50266 Alpha occ. eigenvalues -- -0.49420 -0.48512 -0.48173 -0.47550 -0.46679 Alpha occ. eigenvalues -- -0.46576 -0.46357 -0.45490 -0.44769 -0.44455 Alpha occ. eigenvalues -- -0.44243 -0.43909 -0.43346 -0.43101 -0.42789 Alpha occ. eigenvalues -- -0.41872 -0.41437 -0.40615 -0.40460 -0.38949 Alpha occ. eigenvalues -- -0.38749 -0.38473 -0.38239 -0.37617 -0.37099 Alpha occ. eigenvalues -- -0.36518 -0.36080 -0.35447 -0.35328 -0.34621 Alpha occ. eigenvalues -- -0.33559 -0.32989 -0.30875 -0.30397 -0.29281 Alpha occ. eigenvalues -- -0.28907 -0.28755 -0.27857 -0.27661 -0.27050 Alpha occ. eigenvalues -- -0.26070 -0.24845 -0.23910 Alpha virt. eigenvalues -- -0.07094 -0.04256 -0.02812 -0.02250 -0.00862 Alpha virt. eigenvalues -- -0.00229 0.00630 0.02604 0.03072 0.05334 Alpha virt. eigenvalues -- 0.06857 0.07601 0.08835 0.09523 0.09760 Alpha virt. eigenvalues -- 0.10848 0.11365 0.12143 0.12528 0.12975 Alpha virt. eigenvalues -- 0.13991 0.14032 0.14462 0.14802 0.15618 Alpha virt. eigenvalues -- 0.15922 0.16124 0.16642 0.16744 0.17036 Alpha virt. eigenvalues -- 0.17369 0.18267 0.18648 0.19551 0.20219 Alpha virt. eigenvalues -- 0.21362 0.21776 0.22007 0.22399 0.23601 Alpha virt. eigenvalues -- 0.24295 0.24759 0.25454 0.25807 0.26724 Alpha virt. eigenvalues -- 0.27784 0.29017 0.29231 0.30364 0.31080 Alpha virt. eigenvalues -- 0.31674 0.32312 0.32872 0.33733 0.35200 Alpha virt. eigenvalues -- 0.35649 0.37237 0.37718 0.38824 0.39483 Alpha virt. eigenvalues -- 0.42010 0.42192 0.43071 0.45831 0.46607 Alpha virt. eigenvalues -- 0.47495 0.48133 0.48761 0.49417 0.50044 Alpha virt. eigenvalues -- 0.50526 0.51395 0.51828 0.52127 0.52497 Alpha virt. eigenvalues -- 0.53396 0.53447 0.53783 0.54579 0.54840 Alpha virt. eigenvalues -- 0.55309 0.55869 0.56273 0.56811 0.57150 Alpha virt. eigenvalues -- 0.57258 0.57650 0.57763 0.58393 0.58627 Alpha virt. eigenvalues -- 0.59101 0.59460 0.59552 0.60659 0.61062 Alpha virt. eigenvalues -- 0.62128 0.62241 0.63492 0.63928 0.64252 Alpha virt. eigenvalues -- 0.64538 0.65134 0.65691 0.66417 0.66727 Alpha virt. eigenvalues -- 0.68541 0.69100 0.69484 0.70151 0.71212 Alpha virt. eigenvalues -- 0.71612 0.72362 0.72884 0.73921 0.75267 Alpha virt. eigenvalues -- 0.75629 0.76004 0.76812 0.77053 0.77352 Alpha virt. eigenvalues -- 0.77943 0.78200 0.78769 0.79361 0.80313 Alpha virt. eigenvalues -- 0.80325 0.80780 0.81109 0.81605 0.82348 Alpha virt. eigenvalues -- 0.82720 0.83181 0.83548 0.84045 0.84748 Alpha virt. eigenvalues -- 0.85223 0.86029 0.86444 0.86708 0.87132 Alpha virt. eigenvalues -- 0.87415 0.87836 0.88522 0.89242 0.90307 Alpha virt. eigenvalues -- 0.90893 0.91077 0.92345 0.92656 0.93046 Alpha virt. eigenvalues -- 0.94058 0.94848 0.95162 0.96480 0.96837 Alpha virt. eigenvalues -- 0.98388 0.98755 0.99937 1.00557 1.00939 Alpha virt. eigenvalues -- 1.01593 1.03426 1.05499 1.07057 1.08159 Alpha virt. eigenvalues -- 1.09319 1.09799 1.10095 1.10670 1.11859 Alpha virt. eigenvalues -- 1.12626 1.13511 1.15208 1.16007 1.16376 Alpha virt. eigenvalues -- 1.18082 1.18889 1.19426 1.19675 1.21249 Alpha virt. eigenvalues -- 1.21792 1.22352 1.23560 1.25923 1.26474 Alpha virt. eigenvalues -- 1.26707 1.27666 1.28033 1.29398 1.30922 Alpha virt. eigenvalues -- 1.32247 1.33098 1.33484 1.34580 1.35110 Alpha virt. eigenvalues -- 1.35596 1.36187 1.36610 1.37183 1.37573 Alpha virt. eigenvalues -- 1.37737 1.38488 1.39431 1.39717 1.41695 Alpha virt. eigenvalues -- 1.42365 1.42566 1.43168 1.44783 1.45705 Alpha virt. eigenvalues -- 1.46124 1.47447 1.48465 1.49016 1.49639 Alpha virt. eigenvalues -- 1.50335 1.51189 1.52426 1.52560 1.53536 Alpha virt. eigenvalues -- 1.54779 1.56104 1.58276 1.59344 1.61436 Alpha virt. eigenvalues -- 1.62575 1.65029 1.65982 1.67034 1.68372 Alpha virt. eigenvalues -- 1.68921 1.72081 1.73754 1.74147 1.74882 Alpha virt. eigenvalues -- 1.75838 1.76451 1.76810 1.77735 1.78603 Alpha virt. eigenvalues -- 1.79211 1.79472 1.80917 1.81213 1.81869 Alpha virt. eigenvalues -- 1.82165 1.83175 1.83401 1.84798 1.85298 Alpha virt. eigenvalues -- 1.85798 1.87130 1.87653 1.88496 1.89650 Alpha virt. eigenvalues -- 1.90572 1.90753 1.91903 1.92285 1.92606 Alpha virt. eigenvalues -- 1.92875 1.93302 1.93579 1.94141 1.95253 Alpha virt. eigenvalues -- 1.95558 1.95962 1.96304 1.97006 1.97418 Alpha virt. eigenvalues -- 1.99164 2.00053 2.01447 2.01802 2.03679 Alpha virt. eigenvalues -- 2.04070 2.05151 2.05545 2.05988 2.06720 Alpha virt. eigenvalues -- 2.08126 2.08671 2.09233 2.10040 2.10271 Alpha virt. eigenvalues -- 2.10661 2.12251 2.13105 2.13837 2.15142 Alpha virt. eigenvalues -- 2.15452 2.16947 2.19677 2.20825 2.21592 Alpha virt. eigenvalues -- 2.21931 2.22999 2.23467 2.25202 2.25506 Alpha virt. eigenvalues -- 2.26224 2.27200 2.27821 2.28490 2.29098 Alpha virt. eigenvalues -- 2.29516 2.31146 2.31218 2.31556 2.32208 Alpha virt. eigenvalues -- 2.33584 2.33925 2.34951 2.35264 2.35921 Alpha virt. eigenvalues -- 2.38091 2.38442 2.39138 2.39341 2.39853 Alpha virt. eigenvalues -- 2.40124 2.41702 2.42927 2.43712 2.44834 Alpha virt. eigenvalues -- 2.46152 2.47565 2.47969 2.48623 2.48992 Alpha virt. eigenvalues -- 2.49445 2.50357 2.50746 2.52173 2.52856 Alpha virt. eigenvalues -- 2.54538 2.55791 2.56581 2.56682 2.57858 Alpha virt. eigenvalues -- 2.58074 2.58813 2.60724 2.61383 2.62311 Alpha virt. eigenvalues -- 2.62674 2.63516 2.63950 2.64438 2.64839 Alpha virt. eigenvalues -- 2.65070 2.67667 2.67806 2.68786 2.69098 Alpha virt. eigenvalues -- 2.70400 2.71875 2.73252 2.74338 2.74525 Alpha virt. eigenvalues -- 2.76032 2.77146 2.78546 2.79998 2.81317 Alpha virt. eigenvalues -- 2.81936 2.82955 2.83351 2.85156 2.86823 Alpha virt. eigenvalues -- 2.88022 2.89624 2.90099 2.91752 2.93012 Alpha virt. eigenvalues -- 2.95016 2.95737 3.00531 3.02106 3.04263 Alpha virt. eigenvalues -- 3.04408 3.05335 3.06706 3.07500 3.10995 Alpha virt. eigenvalues -- 3.12382 3.16189 3.16831 3.18189 3.19956 Alpha virt. eigenvalues -- 3.21356 3.23882 3.25253 3.27858 3.31853 Alpha virt. eigenvalues -- 3.34588 3.34918 3.37039 3.38199 3.44053 Alpha virt. eigenvalues -- 3.45284 3.46439 3.47299 3.48109 3.49737 Alpha virt. eigenvalues -- 3.50645 3.55419 3.56858 3.75952 3.77354 Alpha virt. eigenvalues -- 3.81700 3.93355 4.01869 4.03663 4.04043 Alpha virt. eigenvalues -- 4.07488 4.09227 4.10753 4.12714 4.13555 Alpha virt. eigenvalues -- 4.16838 4.19926 4.22045 4.24554 4.29115 Alpha virt. eigenvalues -- 4.31840 4.35831 4.37912 4.40864 4.42139 Alpha virt. eigenvalues -- 4.42983 4.45386 4.50514 4.61509 4.62291 Alpha virt. eigenvalues -- 4.65640 4.73233 4.83411 4.88897 5.26189 Alpha virt. eigenvalues -- 5.69244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.357216 -0.000066 0.000000 -0.000385 -0.000005 -0.000003 2 F -0.000066 9.103702 0.000000 0.000017 -0.000009 -0.000001 3 F 0.000000 0.000000 9.083997 0.000000 0.000000 0.000000 4 O -0.000385 0.000017 0.000000 8.223433 -0.002261 0.002780 5 N -0.000005 -0.000009 0.000000 -0.002261 6.681944 0.283997 6 N -0.000003 -0.000001 0.000000 0.002780 0.283997 6.791970 7 N 0.000000 0.000000 0.000000 -0.000047 -0.075301 -0.063308 8 N -0.081005 0.000000 0.000000 -0.013750 -0.000020 -0.000041 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000297 -0.109773 0.462972 11 C 0.000000 -0.000013 0.000000 0.000610 0.377890 -0.102010 12 C 0.001254 -0.006821 0.000000 -0.056189 0.255527 -0.051399 13 C 0.001256 0.001600 -0.000028 0.228519 -0.049116 -0.002324 14 C -0.055519 -0.007271 0.000000 -0.044830 0.003550 0.000009 15 C 0.000502 -0.000123 0.000000 -0.005877 -0.000079 0.000000 16 C 0.295713 0.000257 0.000000 -0.009830 0.000104 -0.000048 17 C 0.304849 0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.075538 0.000000 0.000000 0.000435 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004019 0.000000 0.000000 0.000073 0.000000 -0.000004 21 C 0.000279 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 0.000054 0.000000 0.000000 -0.000102 0.000000 0.000004 26 C -0.000196 -0.059749 0.003450 -0.045827 -0.003247 -0.000055 27 C 0.000003 0.002791 -0.038710 -0.008026 0.000953 0.000021 28 C 0.000000 -0.000046 0.291655 0.000735 -0.000010 0.000001 29 C 0.000000 0.002823 -0.043777 -0.000005 0.000010 0.000000 30 C -0.000001 -0.042573 0.003252 -0.000064 -0.000007 0.000000 31 C -0.000028 0.277747 0.000110 0.002949 -0.000971 -0.000013 32 H 0.000000 0.000000 0.000000 0.000003 0.005729 -0.050461 33 H 0.000000 -0.000068 0.000000 0.000022 -0.045497 0.003709 34 H 0.001022 0.000001 0.000000 0.279167 -0.000763 0.003291 35 H -0.001938 0.016589 0.000000 0.003550 0.000008 -0.000002 36 H -0.030841 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000050 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 0.000057 0.000000 0.000000 0.000112 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000871 0.016465 -0.000029 0.000005 42 H 0.000000 -0.000020 -0.001072 0.000000 0.000000 0.000000 43 H 0.000000 0.000029 -0.000019 0.000000 0.000000 0.000000 44 H 0.000117 0.015266 0.000000 0.003326 -0.032057 0.003102 45 H -0.000598 0.000123 0.000000 -0.002233 -0.032967 0.005442 46 H 0.000130 -0.000005 0.000000 0.011889 -0.000001 0.000000 47 H 0.003108 -0.000002 0.000000 0.000166 0.000001 0.000000 48 H -0.000260 0.000042 0.000000 0.000037 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.081005 0.000000 0.000000 0.000000 0.001254 2 F 0.000000 0.000000 0.000000 0.000000 -0.000013 -0.006821 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000047 -0.013750 0.000000 0.000297 0.000610 -0.056189 5 N -0.075301 -0.000020 0.000000 -0.109773 0.377890 0.255527 6 N -0.063308 -0.000041 0.000000 0.462972 -0.102010 -0.051399 7 N 6.732091 0.000000 0.000000 0.450789 0.508823 0.005825 8 N 0.000000 6.959104 0.000000 0.000000 -0.000003 -0.005116 9 N 0.000000 0.000000 6.715079 0.000000 0.000000 0.000000 10 C 0.450789 0.000000 0.000000 4.685625 -0.115183 0.008341 11 C 0.508823 -0.000003 0.000000 -0.115183 4.691817 -0.037080 12 C 0.005825 -0.005116 0.000000 0.008341 -0.037080 5.036112 13 C -0.000010 -0.003206 0.000000 0.000276 -0.003474 0.328642 14 C 0.000000 -0.056934 0.000000 0.000004 0.000101 -0.062512 15 C 0.000000 -0.005263 0.000000 0.000000 0.000000 0.004647 16 C 0.000000 0.405457 0.000000 0.000001 -0.000009 -0.007829 17 C 0.000000 -0.099134 0.000000 0.000000 0.000000 -0.000065 18 C 0.000000 0.399923 0.000000 0.000000 0.000000 0.000010 19 C 0.000000 0.000000 0.890020 0.000000 0.000000 0.000000 20 C 0.000000 -0.061365 0.000013 0.000000 0.000000 0.000021 21 C 0.000000 0.004775 -0.000090 0.000000 0.000000 0.000000 22 C 0.000000 -0.000113 -0.000152 0.000000 0.000000 0.000000 23 C 0.000000 -0.000011 -0.099809 0.000000 0.000000 0.000000 24 C 0.000000 0.000634 -0.000082 0.000000 0.000000 0.000000 25 C 0.000000 -0.007722 -0.000090 0.000000 0.000000 -0.000004 26 C -0.000182 0.000056 0.000000 -0.000038 0.003700 -0.060908 27 C -0.000158 -0.000005 0.000000 0.000047 0.001998 0.000504 28 C -0.000015 0.000000 0.000000 0.000002 0.000001 -0.000023 29 C -0.000001 0.000000 0.000000 0.000000 -0.000065 0.000003 30 C 0.000003 0.000000 0.000000 0.000000 -0.000293 -0.000072 31 C 0.000031 0.000005 0.000000 0.000001 -0.000067 -0.001464 32 H -0.043607 0.000000 0.000000 0.398064 0.006222 -0.000153 33 H -0.031656 0.000000 0.000000 0.005578 0.383823 0.002173 34 H 0.000006 0.048777 0.000000 0.000026 0.000065 -0.003149 35 H 0.000000 0.004234 0.000000 0.000000 -0.000002 -0.001532 36 H 0.000000 0.004596 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000001 -0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000001 0.000577 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000545 0.000000 0.000000 0.000000 40 H 0.000000 0.011270 0.000000 0.000000 0.000000 0.000005 41 H 0.000003 0.000002 0.000000 0.000028 -0.000026 0.000480 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000005 44 H 0.000101 0.000168 0.000000 -0.000228 -0.000788 0.356265 45 H -0.000206 0.002694 0.000000 0.000007 0.004342 0.368058 46 H 0.000000 0.004364 0.000000 0.000000 0.000000 0.000419 47 H 0.000000 -0.000338 0.000000 0.000000 0.000000 -0.000068 48 H 0.000000 0.000133 0.000000 0.000000 0.000000 0.000070 13 14 15 16 17 18 1 S 0.001256 -0.055519 0.000502 0.295713 0.304849 -0.075538 2 F 0.001600 -0.007271 -0.000123 0.000257 0.000000 0.000000 3 F -0.000028 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.228519 -0.044830 -0.005877 -0.009830 -0.000033 0.000435 5 N -0.049116 0.003550 -0.000079 0.000104 0.000000 -0.000001 6 N -0.002324 0.000009 0.000000 -0.000048 0.000001 -0.000003 7 N -0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 8 N -0.003206 -0.056934 -0.005263 0.405457 -0.099134 0.399923 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000276 0.000004 0.000000 0.000001 0.000000 0.000000 11 C -0.003474 0.000101 0.000000 -0.000009 0.000000 0.000000 12 C 0.328642 -0.062512 0.004647 -0.007829 -0.000065 0.000010 13 C 4.902359 0.321870 -0.035971 -0.025856 -0.000042 0.000291 14 C 0.321870 5.142262 0.355495 0.317339 0.002384 0.004704 15 C -0.035971 0.355495 4.954773 -0.052247 -0.000015 0.000064 16 C -0.025856 0.317339 -0.052247 5.125603 -0.063180 -0.051681 17 C -0.000042 0.002384 -0.000015 -0.063180 5.407728 0.506649 18 C 0.000291 0.004704 0.000064 -0.051681 0.506649 4.719067 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C -0.000020 -0.000133 0.000007 0.012084 -0.071709 0.330719 21 C 0.000000 0.000002 0.000000 -0.000081 -0.019501 -0.045677 22 C 0.000000 0.000000 0.000000 0.000002 0.000169 0.006473 23 C 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000596 24 C 0.000000 0.000000 0.000000 -0.000019 -0.000199 0.006712 25 C 0.000006 -0.000021 -0.000003 -0.000138 0.010788 -0.041271 26 C 0.289575 -0.046328 -0.009667 0.005276 0.000000 0.000005 27 C -0.036345 0.000680 0.001130 -0.000098 0.000000 0.000000 28 C 0.005244 -0.000017 0.000004 0.000001 0.000000 0.000000 29 C -0.000176 0.000016 0.000011 0.000000 0.000000 0.000000 30 C 0.006646 -0.000151 -0.000108 -0.000001 0.000000 0.000000 31 C -0.057284 -0.004148 -0.002287 0.000196 0.000000 0.000000 32 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000226 0.000008 0.000000 0.000000 0.000000 0.000000 34 H -0.027793 -0.007896 0.000412 -0.005276 0.000380 0.000231 35 H -0.028046 0.356641 -0.035094 -0.034948 0.000030 0.000032 36 H 0.000001 -0.000044 0.000001 0.002014 0.358764 -0.006220 37 H 0.000000 0.000000 0.000000 -0.000004 0.005272 -0.011825 38 H 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000178 39 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000171 40 H -0.000028 -0.000007 0.000000 -0.000236 0.000374 -0.012597 41 H -0.014891 0.000450 0.000035 -0.000007 0.000000 0.000000 42 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000134 0.000000 0.000001 0.000000 0.000000 0.000000 44 H -0.030225 0.001379 -0.000132 0.000276 0.000001 -0.000011 45 H -0.033509 -0.010089 0.000072 0.006688 -0.000128 0.000540 46 H -0.006780 -0.033487 0.383175 -0.008391 -0.000005 0.000036 47 H 0.004313 -0.029214 0.378079 -0.003304 -0.000110 -0.000026 48 H -0.008204 -0.028618 0.377936 0.005360 0.000001 0.000000 19 20 21 22 23 24 1 S 0.000000 0.004019 0.000279 0.000001 -0.000001 0.000017 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000073 0.000000 0.000000 0.000000 -0.000001 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 N 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.061365 0.004775 -0.000113 -0.000011 0.000634 9 N 0.890020 0.000013 -0.000090 -0.000152 -0.099809 -0.000082 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000021 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 -0.000020 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.000133 0.000002 0.000000 0.000000 0.000000 15 C 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.012084 -0.000081 0.000002 0.000001 -0.000019 17 C 0.000000 -0.071709 -0.019501 0.000169 -0.000001 -0.000199 18 C 0.000000 0.330719 -0.045677 0.006473 0.000596 0.006712 19 C 4.732250 0.001104 0.005280 -0.041940 0.215072 -0.041813 20 C 0.001104 4.813178 0.528078 -0.022528 -0.023793 -0.023001 21 C 0.005280 0.528078 4.963908 0.495941 -0.032833 -0.049869 22 C -0.041940 -0.022528 0.495941 4.856948 0.530047 -0.029004 23 C 0.215072 -0.023793 -0.032833 0.530047 4.888163 0.527167 24 C -0.041813 -0.023001 -0.049869 -0.029004 0.527167 4.877311 25 C 0.004950 0.486701 -0.062063 -0.048403 -0.030590 0.476482 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 -0.000791 -0.000006 0.000000 0.000000 0.000025 35 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.006472 0.002820 0.000062 0.000000 0.000002 37 H -0.000225 -0.036924 0.364967 -0.035304 0.003742 0.000566 38 H -0.006643 0.003107 -0.031802 0.372402 -0.040640 0.004564 39 H -0.006784 0.003126 0.000578 0.004589 -0.041326 0.373657 40 H -0.000205 -0.038486 0.005202 0.000545 0.003778 -0.037466 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 -0.000031 -0.000001 0.000000 0.000000 0.000000 46 H 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 S 0.000054 -0.000196 0.000003 0.000000 0.000000 -0.000001 2 F 0.000000 -0.059749 0.002791 -0.000046 0.002823 -0.042573 3 F 0.000000 0.003450 -0.038710 0.291655 -0.043777 0.003252 4 O -0.000102 -0.045827 -0.008026 0.000735 -0.000005 -0.000064 5 N 0.000000 -0.003247 0.000953 -0.000010 0.000010 -0.000007 6 N 0.000004 -0.000055 0.000021 0.000001 0.000000 0.000000 7 N 0.000000 -0.000182 -0.000158 -0.000015 -0.000001 0.000003 8 N -0.007722 0.000056 -0.000005 0.000000 0.000000 0.000000 9 N -0.000090 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000038 0.000047 0.000002 0.000000 0.000000 11 C 0.000000 0.003700 0.001998 0.000001 -0.000065 -0.000293 12 C -0.000004 -0.060908 0.000504 -0.000023 0.000003 -0.000072 13 C 0.000006 0.289575 -0.036345 0.005244 -0.000176 0.006646 14 C -0.000021 -0.046328 0.000680 -0.000017 0.000016 -0.000151 15 C -0.000003 -0.009667 0.001130 0.000004 0.000011 -0.000108 16 C -0.000138 0.005276 -0.000098 0.000001 0.000000 -0.000001 17 C 0.010788 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.041271 0.000005 0.000000 0.000000 0.000000 0.000000 19 C 0.004950 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.486701 0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.062063 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.048403 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.030590 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.476482 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.984580 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 5.217932 0.423599 0.000086 -0.025364 -0.063862 27 C 0.000000 0.423599 5.144445 0.437859 -0.077898 -0.037146 28 C 0.000000 0.000086 0.437859 4.539971 0.485326 -0.005218 29 C 0.000000 -0.025364 -0.077898 0.485326 5.050611 0.433203 30 C 0.000000 -0.063862 -0.037146 -0.005218 0.433203 5.014016 31 C 0.000000 0.401067 -0.027360 -0.045338 -0.021526 0.502184 32 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000696 -0.000342 -0.000039 0.000069 0.000880 34 H 0.000332 0.006231 0.000141 -0.000007 0.000000 0.000003 35 H 0.000000 -0.009200 -0.000281 0.000009 -0.000017 0.000246 36 H -0.000194 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.005329 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000602 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.031869 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.370696 -0.000001 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 -0.032097 0.364250 -0.038095 0.006021 -0.000223 42 H 0.000000 -0.000059 0.006138 -0.033214 0.365503 -0.034541 43 H 0.000000 0.006104 0.000235 0.003331 -0.032133 0.359969 44 H 0.000000 -0.009400 -0.000119 0.000007 -0.000014 0.000138 45 H 0.000000 0.005205 -0.000088 0.000001 0.000000 0.000000 46 H -0.000009 -0.001594 0.000452 -0.000002 -0.000001 0.000004 47 H 0.000000 0.000072 0.000015 0.000001 0.000000 0.000000 48 H 0.000000 0.008025 0.000327 -0.000095 -0.000020 -0.000023 31 32 33 34 35 36 1 S -0.000028 0.000000 0.000000 0.001022 -0.001938 -0.030841 2 F 0.277747 0.000000 -0.000068 0.000001 0.016589 0.000000 3 F 0.000110 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.002949 0.000003 0.000022 0.279167 0.003550 0.000000 5 N -0.000971 0.005729 -0.045497 -0.000763 0.000008 0.000000 6 N -0.000013 -0.050461 0.003709 0.003291 -0.000002 0.000000 7 N 0.000031 -0.043607 -0.031656 0.000006 0.000000 0.000000 8 N 0.000005 0.000000 0.000000 0.048777 0.004234 0.004596 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000001 0.398064 0.005578 0.000026 0.000000 0.000000 11 C -0.000067 0.006222 0.383823 0.000065 -0.000002 0.000000 12 C -0.001464 -0.000153 0.002173 -0.003149 -0.001532 0.000000 13 C -0.057284 0.000002 -0.000226 -0.027793 -0.028046 0.000001 14 C -0.004148 0.000000 0.000008 -0.007896 0.356641 -0.000044 15 C -0.002287 0.000000 0.000000 0.000412 -0.035094 0.000001 16 C 0.000196 0.000000 0.000000 -0.005276 -0.034948 0.002014 17 C 0.000000 0.000000 0.000000 0.000380 0.000030 0.358764 18 C 0.000000 0.000000 0.000000 0.000231 0.000032 -0.006220 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 -0.000791 0.000003 -0.006472 21 C 0.000000 0.000000 0.000000 -0.000006 0.000000 0.002820 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000062 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000025 0.000000 0.000002 25 C 0.000000 0.000000 0.000000 0.000332 0.000000 -0.000194 26 C 0.401067 0.000000 0.000696 0.006231 -0.009200 0.000000 27 C -0.027360 0.000001 -0.000342 0.000141 -0.000281 0.000000 28 C -0.045338 0.000000 -0.000039 -0.000007 0.000009 0.000000 29 C -0.021526 0.000000 0.000069 0.000000 -0.000017 0.000000 30 C 0.502184 0.000000 0.000880 0.000003 0.000246 0.000000 31 C 4.684534 0.000000 0.001902 -0.000120 0.002029 0.000000 32 H 0.000000 0.562349 -0.000151 -0.000001 0.000000 0.000000 33 H 0.001902 -0.000151 0.536011 -0.000004 0.000000 0.000000 34 H -0.000120 -0.000001 -0.000004 0.365127 -0.000014 -0.000003 35 H 0.002029 0.000000 0.000000 -0.000014 0.602206 -0.000003 36 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 0.513759 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002225 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 39 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.001428 0.000000 -0.000007 41 H 0.005338 0.000000 0.000004 -0.000316 -0.000025 0.000000 42 H 0.004042 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.030788 0.000000 0.000013 0.000000 0.000001 0.000000 44 H 0.000172 0.000006 0.001091 0.000085 0.000984 0.000000 45 H 0.000132 -0.000018 -0.000116 0.002711 0.000199 -0.000001 46 H 0.000043 0.000000 0.000000 -0.000064 0.005088 0.000000 47 H 0.000070 0.000000 0.000000 -0.000040 -0.003210 0.000000 48 H 0.001731 0.000000 0.000000 -0.000032 -0.003405 0.000000 37 38 39 40 41 42 1 S -0.000050 0.000000 0.000000 0.000057 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 -0.000015 -0.000020 3 F 0.000000 0.000000 0.000000 0.000000 -0.000871 -0.001072 4 O 0.000000 0.000000 0.000000 0.000112 0.016465 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000029 0.000000 6 N 0.000000 0.000000 0.000000 -0.000005 0.000005 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 8 N 0.000001 0.000001 0.000000 0.011270 0.000002 0.000000 9 N -0.000001 0.000577 0.000545 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000028 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000026 0.000000 12 C 0.000000 0.000000 0.000000 0.000005 0.000480 0.000000 13 C 0.000000 0.000000 0.000000 -0.000028 -0.014891 0.000006 14 C 0.000000 0.000000 0.000000 -0.000007 0.000450 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000035 0.000000 16 C -0.000004 0.000000 0.000000 -0.000236 -0.000007 0.000000 17 C 0.005272 0.000004 0.000002 0.000374 0.000000 0.000000 18 C -0.011825 -0.000178 -0.000171 -0.012597 0.000000 0.000000 19 C -0.000225 -0.006643 -0.006784 -0.000205 0.000000 0.000000 20 C -0.036924 0.003107 0.003126 -0.038486 0.000000 0.000000 21 C 0.364967 -0.031802 0.000578 0.005202 0.000000 0.000000 22 C -0.035304 0.372402 0.004589 0.000545 0.000000 0.000000 23 C 0.003742 -0.040640 -0.041326 0.003778 0.000000 0.000000 24 C 0.000566 0.004564 0.373657 -0.037466 0.000000 0.000000 25 C 0.005329 0.000602 -0.031869 0.370696 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.032097 -0.000059 27 C 0.000000 0.000000 0.000000 0.000000 0.364250 0.006138 28 C 0.000000 0.000000 0.000000 0.000000 -0.038095 -0.033214 29 C 0.000000 0.000000 0.000000 0.000000 0.006021 0.365503 30 C 0.000000 0.000000 0.000000 0.000000 -0.000223 -0.034541 31 C 0.000000 0.000000 0.000000 0.000000 0.005338 0.004042 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 34 H 0.000000 0.000000 -0.000001 0.001428 -0.000316 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002225 -0.000001 0.000000 -0.000007 0.000000 0.000000 37 H 0.597898 -0.005289 0.000016 -0.000155 0.000000 0.000000 38 H -0.005289 0.576798 -0.000153 0.000016 0.000000 0.000000 39 H 0.000016 -0.000153 0.574922 -0.005067 0.000000 0.000000 40 H -0.000155 0.000016 -0.005067 0.575350 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.551620 -0.000137 42 H 0.000000 0.000000 0.000000 0.000000 -0.000137 0.574887 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005905 44 H 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 0.000000 0.000000 0.000065 0.000058 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000117 -0.000598 0.000130 0.003108 -0.000260 2 F 0.000029 0.015266 0.000123 -0.000005 -0.000002 0.000042 3 F -0.000019 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003326 -0.002233 0.011889 0.000166 0.000037 5 N 0.000000 -0.032057 -0.032967 -0.000001 0.000001 0.000000 6 N 0.000000 0.003102 0.005442 0.000000 0.000000 0.000000 7 N 0.000000 0.000101 -0.000206 0.000000 0.000000 0.000000 8 N 0.000000 0.000168 0.002694 0.004364 -0.000338 0.000133 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000228 0.000007 0.000000 0.000000 0.000000 11 C -0.000002 -0.000788 0.004342 0.000000 0.000000 0.000000 12 C 0.000005 0.356265 0.368058 0.000419 -0.000068 0.000070 13 C -0.000134 -0.030225 -0.033509 -0.006780 0.004313 -0.008204 14 C 0.000000 0.001379 -0.010089 -0.033487 -0.029214 -0.028618 15 C 0.000001 -0.000132 0.000072 0.383175 0.378079 0.377936 16 C 0.000000 0.000276 0.006688 -0.008391 -0.003304 0.005360 17 C 0.000000 0.000001 -0.000128 -0.000005 -0.000110 0.000001 18 C 0.000000 -0.000011 0.000540 0.000036 -0.000026 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000031 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000000 26 C 0.006104 -0.009400 0.005205 -0.001594 0.000072 0.008025 27 C 0.000235 -0.000119 -0.000088 0.000452 0.000015 0.000327 28 C 0.003331 0.000007 0.000001 -0.000002 0.000001 -0.000095 29 C -0.032133 -0.000014 0.000000 -0.000001 0.000000 -0.000020 30 C 0.359969 0.000138 0.000000 0.000004 0.000000 -0.000023 31 C -0.030788 0.000172 0.000132 0.000043 0.000070 0.001731 32 H 0.000000 0.000006 -0.000018 0.000000 0.000000 0.000000 33 H 0.000013 0.001091 -0.000116 0.000000 0.000000 0.000000 34 H 0.000000 0.000085 0.002711 -0.000064 -0.000040 -0.000032 35 H 0.000001 0.000984 0.000199 0.005088 -0.003210 -0.003405 36 H 0.000000 0.000000 -0.000001 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 0.000003 -0.000002 42 H -0.005905 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.574134 0.000003 0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.572517 -0.023700 -0.000013 0.000000 -0.000006 45 H 0.000000 -0.023700 0.559313 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000009 0.567562 -0.028513 -0.026440 47 H 0.000000 0.000000 -0.000003 -0.028513 0.590934 -0.028246 48 H -0.000001 -0.000006 -0.000005 -0.026440 -0.028246 0.578311 Mulliken charges: 1 1 S 0.276839 2 F -0.304207 3 F -0.297988 4 O -0.585123 5 N -0.257597 6 N -0.287627 7 N -0.483181 8 N -0.512169 9 N -0.506008 10 C 0.213165 11 C 0.279625 12 C -0.073976 13 C 0.273086 14 C -0.119675 15 C -0.309478 16 C 0.086811 17 C -0.343275 18 C 0.268713 19 C 0.248933 20 C 0.103026 21 C -0.129908 22 C -0.089735 23 C 0.100438 24 C -0.085683 25 C -0.118047 26 C -0.003306 27 C -0.159013 28 C 0.357885 29 C -0.142600 30 C -0.136261 31 C 0.307112 32 H 0.122016 33 H 0.142118 34 H 0.336812 35 H 0.125869 36 H 0.159543 37 H 0.109759 38 H 0.126636 39 H 0.127936 40 H 0.125363 41 H 0.142008 42 H 0.124373 43 H 0.125147 44 H 0.141715 45 H 0.148195 46 H 0.132034 47 H 0.116313 48 H 0.123386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.276839 2 F -0.304207 3 F -0.297988 4 O -0.248311 5 N -0.257597 6 N -0.287627 7 N -0.483181 8 N -0.512169 9 N -0.506008 10 C 0.335181 11 C 0.421743 12 C 0.215934 13 C 0.273086 14 C 0.006195 15 C 0.062254 16 C 0.086811 17 C -0.183732 18 C 0.268713 19 C 0.248933 20 C 0.103026 21 C -0.020148 22 C 0.036901 23 C 0.100438 24 C 0.042253 25 C 0.007316 26 C -0.003306 27 C -0.017005 28 C 0.357885 29 C -0.018227 30 C -0.011114 31 C 0.307112 Electronic spatial extent (au): = 100096.1745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.4827 Y= 0.6378 Z= -2.9882 Tot= 9.9628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.6766 YY= -192.5266 ZZ= -227.9963 XY= -76.9615 XZ= -73.4285 YZ= -7.8293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7233 YY= 13.8732 ZZ= -21.5965 XY= -76.9615 XZ= -73.4285 YZ= -7.8293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -275.0002 YYY= -5011.1028 ZZZ= -3819.3182 XYY= -814.4284 XXY= -1661.3264 XXZ= -1190.3162 XZZ= -849.2620 YZZ= -1559.6505 YYZ= -1197.9460 XYZ= -447.4912 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4087.3371 YYYY= -91902.5743 ZZZZ= -57849.4349 XXXY= -2037.1137 XXXZ= -2640.8399 YYYX= -9791.1658 YYYZ= -26810.0210 ZZZX= -10910.2964 ZZZY= -23800.2271 XXYY= -15980.4664 XXZZ= -10639.4303 YYZZ= -21722.1512 XXYZ= -8345.8919 YYXZ= -4058.2166 ZZXY= -4493.4839 N-N= 3.103109969453D+03 E-N=-1.040707900061D+04 KE= 1.781554508523D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000688316 -0.000365355 0.000375101 2 9 0.000639167 -0.000293281 0.000040834 3 9 0.001558922 -0.000484513 -0.000845302 4 8 0.000830143 -0.000820254 0.003439286 5 7 0.001094020 0.001029026 -0.000875923 6 7 0.000076346 0.000811627 -0.000910666 7 7 0.001362794 -0.000119622 0.000802300 8 7 0.001139182 0.000102826 -0.000408471 9 7 0.000495338 -0.000261576 0.000422340 10 6 0.002316903 0.000178818 0.001391958 11 6 -0.003362242 -0.001103096 -0.000876963 12 6 -0.001864624 -0.000236775 0.000113606 13 6 -0.000819926 0.000101828 -0.000247398 14 6 -0.000231101 0.000097304 -0.000100386 15 6 -0.000001633 -0.000253586 -0.000487495 16 6 -0.000892821 0.000427791 -0.000029918 17 6 -0.000355265 -0.000167578 0.000538741 18 6 -0.000362479 0.000260431 -0.000161892 19 6 -0.000788891 0.000446982 -0.000735626 20 6 0.000000288 -0.000113376 -0.000014952 21 6 -0.000711175 0.000363176 0.000665455 22 6 -0.000264139 -0.000040198 0.001073164 23 6 -0.000358621 0.000201863 -0.000291634 24 6 0.001104667 -0.000347430 -0.000567160 25 6 0.000416804 -0.000049089 -0.000368950 26 6 -0.000063643 0.000140968 -0.000015911 27 6 0.000565201 -0.000050827 -0.000190229 28 6 -0.002185211 0.000651034 0.001288121 29 6 0.000264071 0.000054874 -0.000514063 30 6 -0.000266075 0.000159025 -0.000079799 31 6 -0.000286063 0.000141769 -0.000073392 32 1 -0.000162829 -0.000053751 -0.000038773 33 1 0.000044274 -0.000326851 0.000523449 34 1 -0.000444860 0.000190981 -0.002641297 35 1 0.000504445 -0.000181161 0.000131176 36 1 0.000022553 0.000192061 -0.000421795 37 1 0.000544676 -0.000330034 -0.000103858 38 1 -0.000174636 0.000132368 -0.000483808 39 1 -0.000422511 0.000160284 -0.000076436 40 1 0.000055629 -0.000191455 0.000390386 41 1 -0.000290691 0.000028948 -0.000214477 42 1 -0.000237604 -0.000043477 0.000383300 43 1 0.000427553 -0.000244379 0.000056841 44 1 0.000417853 -0.000480427 0.000157149 45 1 -0.000206765 0.000068377 -0.000549346 46 1 -0.000463409 0.000255914 0.000005669 47 1 0.000731290 0.000599268 -0.000125157 48 1 -0.000083219 -0.000239458 0.000652202 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439286 RMS 0.000744145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002659608 RMS 0.000442192 Search for a local minimum. Step number 1 out of a maximum of 270 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=-2.96872169D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03360689 RMS(Int)= 0.00029720 Iteration 2 RMS(Cart)= 0.00051816 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32025 -0.00029 0.00000 -0.00101 -0.00101 3.31924 R2 3.26605 -0.00050 0.00000 -0.00160 -0.00160 3.26445 R3 2.58080 -0.00058 0.00000 -0.00111 -0.00111 2.57968 R4 2.54733 0.00183 0.00000 0.00330 0.00330 2.55063 R5 2.66511 0.00081 0.00000 0.00184 0.00184 2.66694 R6 1.84942 -0.00245 0.00000 -0.00474 -0.00474 1.84469 R7 2.57336 0.00077 0.00000 0.00124 0.00124 2.57460 R8 2.55869 -0.00155 0.00000 -0.00301 -0.00301 2.55567 R9 2.73958 0.00139 0.00000 0.00362 0.00362 2.74320 R10 2.50245 0.00030 0.00000 0.00053 0.00053 2.50297 R11 2.57662 0.00022 0.00000 0.00065 0.00065 2.57727 R12 2.49712 0.00266 0.00000 0.00441 0.00441 2.50153 R13 2.46442 0.00034 0.00000 0.00054 0.00054 2.46496 R14 2.61908 0.00030 0.00000 0.00067 0.00067 2.61975 R15 2.19877 0.00070 0.00000 0.00056 0.00056 2.19933 R16 2.04412 -0.00016 0.00000 -0.00045 -0.00045 2.04367 R17 2.04361 -0.00053 0.00000 -0.00149 -0.00149 2.04212 R18 2.95592 -0.00034 0.00000 -0.00128 -0.00128 2.95464 R19 2.06339 -0.00065 0.00000 -0.00187 -0.00187 2.06152 R20 2.06193 -0.00051 0.00000 -0.00146 -0.00146 2.06047 R21 2.98092 -0.00090 0.00000 -0.00353 -0.00353 2.97738 R22 2.89483 0.00018 0.00000 0.00062 0.00062 2.89545 R23 2.91667 -0.00032 0.00000 -0.00113 -0.00113 2.91554 R24 2.85541 -0.00032 0.00000 -0.00103 -0.00103 2.85438 R25 2.06690 -0.00053 0.00000 -0.00155 -0.00155 2.06536 R26 2.06497 -0.00052 0.00000 -0.00151 -0.00151 2.06346 R27 2.06854 -0.00095 0.00000 -0.00277 -0.00277 2.06577 R28 2.06644 -0.00069 0.00000 -0.00201 -0.00201 2.06443 R29 2.59478 0.00005 0.00000 0.00011 0.00011 2.59490 R30 2.04153 -0.00040 0.00000 -0.00112 -0.00112 2.04041 R31 2.78536 -0.00011 0.00000 -0.00032 -0.00032 2.78504 R32 2.70801 -0.00047 0.00000 -0.00115 -0.00115 2.70686 R33 2.65684 0.00041 0.00000 0.00092 0.00092 2.65776 R34 2.65540 0.00049 0.00000 0.00109 0.00109 2.65649 R35 2.62297 -0.00038 0.00000 -0.00080 -0.00080 2.62216 R36 2.05158 -0.00062 0.00000 -0.00176 -0.00176 2.04982 R37 2.65617 0.00040 0.00000 0.00090 0.00090 2.65707 R38 2.05053 -0.00045 0.00000 -0.00127 -0.00127 2.04926 R39 2.65401 0.00032 0.00000 0.00071 0.00072 2.65472 R40 2.62538 -0.00041 0.00000 -0.00087 -0.00087 2.62450 R41 2.05057 -0.00039 0.00000 -0.00111 -0.00111 2.04946 R42 2.04823 -0.00038 0.00000 -0.00108 -0.00108 2.04715 R43 2.64475 0.00001 0.00000 0.00004 0.00004 2.64479 R44 2.64429 -0.00031 0.00000 -0.00068 -0.00068 2.64360 R45 2.62626 -0.00019 0.00000 -0.00039 -0.00039 2.62587 R46 2.04491 -0.00032 0.00000 -0.00088 -0.00088 2.04403 R47 2.62576 -0.00012 0.00000 -0.00024 -0.00024 2.62552 R48 2.63520 -0.00026 0.00000 -0.00057 -0.00057 2.63463 R49 2.04930 -0.00040 0.00000 -0.00113 -0.00113 2.04817 R50 2.62310 -0.00008 0.00000 -0.00019 -0.00019 2.62291 R51 2.04993 -0.00047 0.00000 -0.00134 -0.00134 2.04860 A1 1.55686 0.00028 0.00000 0.00089 0.00089 1.55776 A2 1.86811 -0.00049 0.00000 -0.00307 -0.00307 1.86504 A3 1.90870 -0.00014 0.00000 -0.00109 -0.00109 1.90761 A4 2.10113 0.00096 0.00000 0.00411 0.00411 2.10525 A5 2.27278 -0.00082 0.00000 -0.00300 -0.00300 2.26979 A6 1.78377 0.00138 0.00000 0.00518 0.00518 1.78895 A7 1.78482 0.00072 0.00000 0.00406 0.00406 1.78889 A8 1.96765 -0.00055 0.00000 -0.00198 -0.00198 1.96568 A9 2.01550 -0.00156 0.00000 -0.00645 -0.00644 2.00905 A10 2.12060 0.00071 0.00000 0.00280 0.00280 2.12340 A11 2.14705 0.00085 0.00000 0.00366 0.00366 2.15071 A12 1.93197 -0.00040 0.00000 -0.00170 -0.00170 1.93027 A13 2.14624 -0.00010 0.00000 -0.00104 -0.00104 2.14521 A14 2.20494 0.00050 0.00000 0.00273 0.00273 2.20767 A15 1.97666 -0.00042 0.00000 -0.00177 -0.00177 1.97489 A16 1.90161 0.00006 0.00000 -0.00111 -0.00111 1.90050 A17 1.84991 0.00045 0.00000 0.00497 0.00497 1.85488 A18 1.92311 0.00007 0.00000 -0.00136 -0.00137 1.92174 A19 1.91395 -0.00004 0.00000 0.00029 0.00029 1.91425 A20 1.89585 -0.00010 0.00000 -0.00079 -0.00079 1.89505 A21 1.92172 0.00015 0.00000 0.00045 0.00044 1.92216 A22 1.92211 -0.00045 0.00000 -0.00392 -0.00393 1.91818 A23 1.86406 0.00045 0.00000 0.00636 0.00636 1.87042 A24 1.91004 -0.00006 0.00000 -0.00303 -0.00303 1.90701 A25 1.91563 -0.00031 0.00000 -0.00121 -0.00121 1.91442 A26 1.92995 0.00023 0.00000 0.00155 0.00155 1.93150 A27 1.94793 0.00012 0.00000 -0.00060 -0.00061 1.94732 A28 1.93787 -0.00082 0.00000 -0.00692 -0.00692 1.93095 A29 1.88237 0.00021 0.00000 0.00175 0.00176 1.88413 A30 1.91027 0.00048 0.00000 0.00158 0.00157 1.91183 A31 1.89765 -0.00013 0.00000 0.00216 0.00215 1.89980 A32 1.88612 0.00015 0.00000 0.00231 0.00231 1.88842 A33 1.92399 -0.00001 0.00000 0.00011 0.00011 1.92409 A34 1.92724 -0.00016 0.00000 -0.00144 -0.00144 1.92579 A35 1.93097 0.00011 0.00000 0.00095 0.00095 1.93191 A36 1.89727 0.00004 0.00000 -0.00021 -0.00022 1.89706 A37 1.89421 0.00004 0.00000 0.00106 0.00106 1.89527 A38 1.88926 -0.00001 0.00000 -0.00044 -0.00044 1.88882 A39 1.97935 0.00012 0.00000 0.00058 0.00058 1.97993 A40 2.13042 0.00067 0.00000 0.00274 0.00273 2.13315 A41 2.17305 -0.00079 0.00000 -0.00311 -0.00312 2.16993 A42 1.93257 -0.00024 0.00000 -0.00115 -0.00115 1.93142 A43 2.10673 -0.00011 0.00000 -0.00086 -0.00086 2.10586 A44 2.24360 0.00035 0.00000 0.00205 0.00205 2.24564 A45 1.98827 0.00039 0.00000 0.00166 0.00166 1.98993 A46 2.08721 -0.00011 0.00000 -0.00049 -0.00049 2.08672 A47 2.20761 -0.00028 0.00000 -0.00116 -0.00116 2.20646 A48 2.11780 -0.00030 0.00000 -0.00123 -0.00123 2.11658 A49 2.09609 -0.00008 0.00000 -0.00037 -0.00037 2.09571 A50 2.06929 0.00038 0.00000 0.00160 0.00160 2.07089 A51 2.11159 -0.00021 0.00000 -0.00086 -0.00086 2.11073 A52 2.09601 0.00027 0.00000 0.00144 0.00144 2.09745 A53 2.07542 -0.00005 0.00000 -0.00056 -0.00056 2.07486 A54 2.09440 -0.00036 0.00000 -0.00152 -0.00152 2.09288 A55 2.10054 -0.00011 0.00000 -0.00104 -0.00104 2.09950 A56 2.08821 0.00047 0.00000 0.00256 0.00256 2.09077 A57 2.09713 -0.00031 0.00000 -0.00129 -0.00129 2.09584 A58 2.10074 -0.00044 0.00000 -0.00182 -0.00182 2.09891 A59 2.08532 0.00075 0.00000 0.00311 0.00311 2.08843 A60 2.09591 -0.00052 0.00000 -0.00223 -0.00223 2.09368 A61 2.08823 0.00050 0.00000 0.00259 0.00259 2.09083 A62 2.09905 0.00002 0.00000 -0.00037 -0.00037 2.09868 A63 2.10982 -0.00004 0.00000 -0.00011 -0.00011 2.10971 A64 2.08094 0.00021 0.00000 0.00125 0.00125 2.08219 A65 2.09240 -0.00017 0.00000 -0.00115 -0.00115 2.09125 A66 2.10196 0.00088 0.00000 0.00350 0.00350 2.10546 A67 2.14143 -0.00076 0.00000 -0.00305 -0.00306 2.13837 A68 2.03966 -0.00012 0.00000 -0.00043 -0.00043 2.03924 A69 2.09578 -0.00023 0.00000 -0.00095 -0.00095 2.09483 A70 2.08856 0.00016 0.00000 0.00074 0.00074 2.08930 A71 2.09883 0.00007 0.00000 0.00023 0.00023 2.09906 A72 2.07182 -0.00036 0.00000 -0.00149 -0.00149 2.07033 A73 2.07506 0.00000 0.00000 -0.00004 -0.00004 2.07502 A74 2.13630 0.00036 0.00000 0.00153 0.00153 2.13783 A75 2.06308 -0.00020 0.00000 -0.00087 -0.00087 2.06221 A76 2.09698 0.00032 0.00000 0.00177 0.00177 2.09875 A77 2.12313 -0.00011 0.00000 -0.00090 -0.00090 2.12223 A78 2.08072 -0.00008 0.00000 -0.00038 -0.00038 2.08034 A79 2.12286 -0.00011 0.00000 -0.00075 -0.00075 2.12212 A80 2.07960 0.00019 0.00000 0.00112 0.00112 2.08072 A81 2.08367 -0.00065 0.00000 -0.00261 -0.00261 2.08106 A82 2.04869 0.00038 0.00000 0.00151 0.00151 2.05019 A83 2.15083 0.00027 0.00000 0.00110 0.00110 2.15192 A84 3.13962 0.00004 0.00000 0.00246 0.00246 3.14209 A85 3.14442 -0.00006 0.00000 -0.00373 -0.00373 3.14069 D1 -0.00067 0.00000 0.00000 -0.00125 -0.00125 -0.00193 D2 3.11304 0.00008 0.00000 0.00687 0.00689 3.11993 D3 0.00675 0.00000 0.00000 0.00064 0.00064 0.00740 D4 -3.11108 -0.00003 0.00000 -0.00084 -0.00084 -3.11192 D5 1.16727 0.00054 0.00000 0.03691 0.03691 1.20418 D6 -0.94057 0.00082 0.00000 0.04292 0.04291 -0.89766 D7 -3.03695 0.00053 0.00000 0.03944 0.03945 -2.99750 D8 0.00300 0.00001 0.00000 0.00010 0.00010 0.00310 D9 3.11201 0.00000 0.00000 0.00075 0.00075 3.11276 D10 -0.00497 0.00003 0.00000 0.00105 0.00105 -0.00392 D11 -3.13905 0.00006 0.00000 0.00227 0.00227 -3.13679 D12 -3.10975 -0.00001 0.00000 0.00014 0.00014 -3.10961 D13 0.03935 0.00003 0.00000 0.00136 0.00136 0.04071 D14 -1.57429 -0.00001 0.00000 0.00231 0.00232 -1.57198 D15 2.56207 0.00015 0.00000 0.00610 0.00610 2.56817 D16 0.52486 0.00000 0.00000 0.00495 0.00495 0.52981 D17 1.52704 0.00000 0.00000 0.00320 0.00320 1.53024 D18 -0.61978 0.00016 0.00000 0.00699 0.00699 -0.61280 D19 -2.65700 0.00001 0.00000 0.00583 0.00583 -2.65117 D20 -0.00019 -0.00003 0.00000 -0.00122 -0.00122 -0.00141 D21 3.13313 0.00000 0.00000 0.00008 0.00008 3.13321 D22 -0.00267 0.00005 0.00000 0.00183 0.00182 -0.00084 D23 -3.13585 0.00001 0.00000 0.00051 0.00051 -3.13534 D24 0.00447 -0.00004 0.00000 -0.00164 -0.00164 0.00283 D25 3.13824 -0.00008 0.00000 -0.00293 -0.00293 3.13531 D26 -0.00563 0.00000 0.00000 0.00151 0.00151 -0.00412 D27 -3.11855 -0.00011 0.00000 -0.00695 -0.00694 -3.12549 D28 0.01114 0.00000 0.00000 -0.00100 -0.00100 0.01014 D29 3.13872 0.00002 0.00000 0.00046 0.00046 3.13918 D30 0.87197 0.00056 0.00000 0.04059 0.04058 0.91255 D31 2.98704 0.00005 0.00000 0.03407 0.03406 3.02110 D32 -1.17523 0.00010 0.00000 0.03329 0.03329 -1.14194 D33 3.00687 0.00039 0.00000 0.03689 0.03689 3.04376 D34 -1.16125 -0.00012 0.00000 0.03037 0.03036 -1.13088 D35 0.95967 -0.00007 0.00000 0.02959 0.02959 0.98927 D36 -1.19035 0.00028 0.00000 0.03525 0.03525 -1.15510 D37 0.92472 -0.00023 0.00000 0.02873 0.02872 0.95344 D38 3.04564 -0.00017 0.00000 0.02795 0.02795 3.07359 D39 -1.04384 -0.00021 0.00000 0.00024 0.00024 -1.04360 D40 1.09267 -0.00010 0.00000 -0.00309 -0.00308 1.08959 D41 -3.12714 -0.00025 0.00000 -0.00317 -0.00316 -3.13031 D42 3.12451 -0.00006 0.00000 0.00411 0.00410 3.12861 D43 -1.02217 0.00005 0.00000 0.00079 0.00079 -1.02138 D44 1.04121 -0.00011 0.00000 0.00070 0.00070 1.04190 D45 1.01225 0.00021 0.00000 0.00659 0.00659 1.01884 D46 -3.13442 0.00033 0.00000 0.00327 0.00327 -3.13115 D47 -1.07105 0.00017 0.00000 0.00318 0.00318 -1.06787 D48 -0.02489 -0.00006 0.00000 0.01968 0.01969 -0.00520 D49 3.13503 -0.00007 0.00000 0.01859 0.01860 -3.12956 D50 2.05802 0.00022 0.00000 0.02326 0.02326 2.08128 D51 -1.06524 0.00020 0.00000 0.02217 0.02217 -1.04308 D52 -2.11622 0.00009 0.00000 0.01969 0.01969 -2.09654 D53 1.04369 0.00007 0.00000 0.01861 0.01860 1.06229 D54 1.00616 -0.00023 0.00000 -0.00067 -0.00067 1.00549 D55 3.10286 -0.00029 0.00000 -0.00180 -0.00180 3.10106 D56 -1.08912 -0.00034 0.00000 -0.00267 -0.00268 -1.09180 D57 -1.14610 0.00040 0.00000 0.00744 0.00744 -1.13866 D58 0.95060 0.00034 0.00000 0.00631 0.00631 0.95691 D59 3.04180 0.00029 0.00000 0.00543 0.00544 3.04724 D60 3.08040 0.00002 0.00000 0.00251 0.00251 3.08291 D61 -1.10609 -0.00004 0.00000 0.00139 0.00138 -1.10471 D62 0.98512 -0.00009 0.00000 0.00051 0.00051 0.98562 D63 2.36600 0.00004 0.00000 0.01305 0.01305 2.37904 D64 -0.80664 0.00015 0.00000 0.02217 0.02216 -0.78448 D65 -1.75899 -0.00004 0.00000 0.00868 0.00868 -1.75031 D66 1.35155 0.00007 0.00000 0.01780 0.01780 1.36935 D67 0.30489 0.00016 0.00000 0.01348 0.01349 0.31838 D68 -2.86775 0.00027 0.00000 0.02260 0.02260 -2.84514 D69 -0.01140 -0.00001 0.00000 0.00002 0.00002 -0.01138 D70 -3.13784 -0.00003 0.00000 -0.00156 -0.00156 -3.13940 D71 3.10407 0.00002 0.00000 0.00160 0.00160 3.10568 D72 -0.02236 0.00000 0.00000 0.00001 0.00001 -0.02235 D73 2.88869 -0.00005 0.00000 -0.00393 -0.00393 2.88476 D74 -0.25710 -0.00003 0.00000 -0.00292 -0.00292 -0.26002 D75 -0.26883 -0.00003 0.00000 -0.00225 -0.00225 -0.27108 D76 2.86856 -0.00001 0.00000 -0.00123 -0.00123 2.86732 D77 3.12638 0.00003 0.00000 0.00135 0.00135 3.12774 D78 -0.03512 0.00005 0.00000 0.00256 0.00256 -0.03256 D79 -0.01107 0.00001 0.00000 0.00036 0.00035 -0.01071 D80 3.11061 0.00003 0.00000 0.00156 0.00156 3.11218 D81 -3.12909 -0.00003 0.00000 -0.00158 -0.00158 -3.13067 D82 0.00616 -0.00007 0.00000 -0.00323 -0.00323 0.00293 D83 0.00842 -0.00001 0.00000 -0.00060 -0.00060 0.00782 D84 -3.13952 -0.00005 0.00000 -0.00225 -0.00225 3.14141 D85 0.00567 0.00000 0.00000 0.00027 0.00027 0.00594 D86 3.13801 0.00001 0.00000 0.00054 0.00054 3.13855 D87 -3.11624 -0.00002 0.00000 -0.00095 -0.00095 -3.11719 D88 0.01610 -0.00002 0.00000 -0.00068 -0.00068 0.01542 D89 3.14157 -0.00001 0.00000 -0.00058 -0.00058 3.14099 D90 0.00254 -0.00001 0.00000 -0.00067 -0.00067 0.00187 D91 0.00916 -0.00002 0.00000 -0.00083 -0.00083 0.00833 D92 -3.12987 -0.00002 0.00000 -0.00091 -0.00091 -3.13078 D93 3.13901 0.00001 0.00000 0.00034 0.00034 3.13935 D94 -0.00067 0.00003 0.00000 0.00157 0.00157 0.00091 D95 -0.00515 0.00001 0.00000 0.00043 0.00043 -0.00472 D96 3.13836 0.00004 0.00000 0.00166 0.00166 3.14002 D97 -0.00041 0.00001 0.00000 0.00021 0.00021 -0.00020 D98 -3.13561 0.00004 0.00000 0.00186 0.00186 -3.13375 D99 3.13926 -0.00002 0.00000 -0.00102 -0.00102 3.13823 D100 0.00405 0.00001 0.00000 0.00063 0.00063 0.00468 D101 -3.12606 -0.00001 0.00000 -0.00116 -0.00117 -3.12722 D102 0.00933 0.00007 0.00000 0.00262 0.00262 0.01195 D103 -0.00175 -0.00001 0.00000 -0.00017 -0.00017 -0.00192 D104 3.13364 0.00007 0.00000 0.00362 0.00362 3.13726 D105 -0.01417 0.00006 0.00000 0.00276 0.00276 -0.01141 D106 3.12518 0.00003 0.00000 0.00104 0.00104 3.12622 D107 -3.13805 0.00004 0.00000 0.00167 0.00167 -3.13639 D108 0.00130 0.00000 0.00000 -0.00005 -0.00005 0.00125 D109 -3.14020 -0.00001 0.00000 -0.00046 -0.00046 -3.14066 D110 0.00108 0.00001 0.00000 0.00020 0.00020 0.00128 D111 0.00763 -0.00009 0.00000 -0.00427 -0.00427 0.00337 D112 -3.13427 -0.00008 0.00000 -0.00361 -0.00361 -3.13788 D113 3.14145 0.00002 0.00000 0.00065 0.00065 -3.14109 D114 -0.00156 0.00002 0.00000 0.00088 0.00088 -0.00068 D115 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D116 3.14035 0.00000 0.00000 0.00022 0.00022 3.14056 D117 -0.00065 -0.00001 0.00000 -0.00020 -0.00020 -0.00085 D118 -3.14104 -0.00001 0.00000 -0.00059 -0.00059 3.14155 D119 -3.14081 -0.00001 0.00000 -0.00044 -0.00044 -3.14124 D120 0.00199 -0.00002 0.00000 -0.00083 -0.00083 0.00116 D121 3.13930 -0.00003 0.00000 -0.00145 -0.00146 3.13784 D122 -0.00010 0.00001 0.00000 0.00024 0.00024 0.00014 D123 -0.00347 -0.00002 0.00000 -0.00107 -0.00107 -0.00454 D124 3.14032 0.00001 0.00000 0.00062 0.00062 3.14094 Item Value Threshold Converged? Maximum Force 0.002660 0.000002 NO RMS Force 0.000442 0.000001 NO Maximum Displacement 0.141778 0.000006 NO RMS Displacement 0.033672 0.000004 NO Predicted change in Energy=-1.514278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993910 7.926414 6.671747 2 9 0 -1.997799 10.852590 2.817106 3 9 0 2.336197 9.379270 -0.124764 4 8 0 1.088321 8.397323 4.425536 5 7 0 1.131664 11.185861 5.103915 6 7 0 2.133598 10.893905 5.979742 7 7 0 2.744321 12.600578 4.615252 8 7 0 -0.489952 7.372011 6.491858 9 7 0 3.780837 4.269296 12.036083 10 6 0 3.070720 11.768029 5.644996 11 6 0 1.521399 12.202497 4.301696 12 6 0 -0.099809 10.417278 5.106275 13 6 0 -0.053912 9.179707 4.151845 14 6 0 -1.356439 8.317108 4.356174 15 6 0 -1.374928 7.088003 3.423806 16 6 0 -1.474854 7.863762 5.792134 17 6 0 -2.201359 7.239502 8.044402 18 6 0 -0.873349 7.016378 7.775756 19 6 0 2.993776 4.736984 11.317534 20 6 0 0.121269 6.440500 8.698326 21 6 0 -0.130068 6.350191 10.079163 22 6 0 0.804658 5.791791 10.939327 23 6 0 2.025952 5.313425 10.432757 24 6 0 2.292002 5.406811 9.056526 25 6 0 1.348079 5.964420 8.203928 26 6 0 0.059248 9.652371 2.698766 27 6 0 1.162540 9.293532 1.915983 28 6 0 1.260676 9.743392 0.604934 29 6 0 0.294917 10.552530 0.019325 30 6 0 -0.809299 10.919891 0.787119 31 6 0 -0.904354 10.467961 2.096020 32 1 0 4.018413 11.811025 6.164214 33 1 0 0.890532 12.613933 3.526766 34 1 0 0.949416 7.990426 5.301915 35 1 0 -2.218230 8.948423 4.125369 36 1 0 -2.752481 7.023617 8.947450 37 1 0 -1.056981 6.734761 10.490930 38 1 0 0.601192 5.729972 12.002695 39 1 0 3.233903 5.039875 8.663611 40 1 0 1.552572 6.028667 7.142041 41 1 0 1.937607 8.667437 2.337000 42 1 0 0.408678 10.883424 -1.006483 43 1 0 -1.595637 11.549298 0.386209 44 1 0 -0.926269 11.073549 4.829951 45 1 0 -0.249744 10.083463 6.133389 46 1 0 -0.490288 6.471049 3.594403 47 1 0 -2.265690 6.482566 3.610844 48 1 0 -1.386496 7.398215 2.376389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.940952 0.000000 3 F 8.758618 5.441396 0.000000 4 O 4.683143 4.259052 4.819403 0.000000 5 N 5.486570 3.890258 5.661604 2.870195 0.000000 6 N 5.964579 5.203116 6.292866 3.121070 1.362418 7 N 7.681424 5.364373 5.745533 4.521690 2.200200 8 N 2.570899 5.281272 7.469665 2.794977 4.370523 9 N 9.383379 12.716994 13.269704 9.067010 10.144552 10 C 7.252031 5.875787 6.287752 4.096174 2.095620 11 C 6.655076 4.051051 5.313009 3.831741 1.352405 12 C 4.126854 3.005355 5.863050 2.440344 1.451637 13 C 4.069918 2.891153 4.903247 1.411286 2.517277 14 C 2.862836 3.034592 5.902758 2.447059 3.870338 15 C 3.724668 3.863699 5.622696 2.964014 5.089028 16 C 1.756467 4.249395 7.199344 2.953327 4.278308 17 C 1.727474 6.357710 9.586621 5.025807 5.943842 18 C 2.558081 6.369390 8.848879 4.120574 5.342602 19 C 8.222419 11.600592 12.365655 8.032961 9.146831 20 C 4.002411 7.651519 9.559770 4.798029 6.038140 21 C 4.721922 8.746284 10.926020 6.135040 7.051862 22 C 6.099014 9.971757 11.731570 7.021306 7.953298 23 C 6.794992 10.240657 11.317623 6.817351 7.980088 24 C 6.322692 9.326804 10.003923 5.642524 7.096967 25 C 5.004984 8.006683 9.055645 4.501415 6.076213 26 C 5.299555 2.384528 3.637499 2.369783 3.047361 27 C 6.462382 3.637366 2.355731 2.665812 3.707395 28 C 7.629491 4.091661 1.349736 4.054455 4.726330 29 C 7.871949 3.629623 2.358839 4.968813 5.191755 30 C 6.954299 2.353276 3.619279 4.816886 4.740549 31 C 5.635866 1.365110 4.076555 3.699317 3.702457 32 H 8.032462 6.951010 6.949427 4.823048 3.138213 33 H 6.852199 3.456646 5.087894 4.315867 2.141246 34 H 4.174968 4.801285 5.770693 0.976166 3.206746 35 H 2.851355 2.320774 6.244363 3.365575 4.145536 36 H 2.460112 7.267166 10.665309 6.089871 6.869033 37 H 4.444985 8.759523 11.454259 6.644956 7.322731 38 H 6.794713 10.833791 12.782914 8.047695 8.811430 39 H 7.147396 9.764220 9.842346 5.816980 7.407022 40 H 4.949051 7.387857 8.040340 3.633931 5.561273 41 H 6.607496 4.526899 2.593427 2.270734 3.827248 42 H 8.903748 4.517955 2.599083 6.012441 6.160450 43 H 7.388399 2.560545 4.519893 5.784007 5.461411 44 H 4.191875 2.290970 6.169559 3.374065 2.079124 45 H 3.531732 3.826877 6.807897 2.747771 2.045332 46 H 4.225667 4.698370 5.502633 2.625514 5.209492 47 H 3.461810 4.449595 6.597199 3.947076 5.991015 48 H 4.616587 3.535623 4.902937 3.364809 5.303470 6 7 8 9 10 6 N 0.000000 7 N 2.268821 0.000000 8 N 4.421427 6.428070 0.000000 9 N 9.125683 11.205059 7.655385 0.000000 10 C 1.324517 1.363834 5.720187 9.878323 0.000000 11 C 2.214281 1.323754 5.672384 11.307585 2.096094 12 C 2.445041 3.618975 3.368338 10.043871 3.488123 13 C 3.326392 4.443784 2.988905 10.048813 4.323452 14 C 4.632085 5.935610 2.491014 10.087486 5.759310 15 C 5.772993 6.983999 3.205742 10.425849 6.826428 16 C 4.715706 6.451659 1.304401 8.917924 5.993929 17 C 6.034014 8.059774 2.314490 7.780894 7.352518 18 C 5.225190 7.366112 1.386312 6.881736 6.532534 19 C 8.193875 10.335323 6.508985 1.163834 9.034334 20 C 5.592225 7.842095 2.471802 5.408067 6.812096 21 C 6.524934 8.785429 3.747318 4.843019 7.698041 22 C 7.238448 9.492933 4.894190 3.518310 8.299422 23 C 7.140215 9.352112 5.108643 2.596244 8.104079 24 C 6.292844 8.466392 4.263662 3.519706 7.260168 25 C 5.464784 7.672462 2.879385 4.845324 6.572481 26 C 4.075431 4.424303 4.459732 11.402334 4.714365 27 C 4.474180 4.552432 5.230832 11.598053 4.865164 28 C 5.565451 5.142701 6.583617 12.922388 5.725176 29 C 6.246908 5.596127 7.254337 14.001184 6.389890 30 C 5.968639 5.487033 6.725584 13.850594 6.274779 31 C 4.949129 4.920103 5.392590 12.616629 5.485127 32 H 2.104202 2.155455 6.335420 9.561012 1.081461 33 H 3.243579 2.149771 6.178613 12.263577 3.155261 34 H 3.208103 4.994665 1.967278 8.198340 4.346023 35 H 5.114881 6.181030 3.327505 10.975538 6.183238 36 H 6.903635 8.949037 3.357133 7.733704 8.205200 37 H 6.915857 9.131336 4.089033 5.645396 8.115096 38 H 8.080250 10.313706 5.852881 3.499261 9.109174 39 H 6.533260 8.590292 4.901272 3.502356 7.376091 40 H 5.035778 7.141073 2.529667 5.657933 6.122597 41 H 4.273774 4.616365 4.983374 10.808023 4.673378 42 H 7.196027 6.325168 8.328426 15.007554 7.218806 43 H 6.754580 6.150222 7.480054 14.752100 7.034029 44 H 3.273695 3.981349 4.080894 10.971921 4.137936 45 H 2.522051 4.195835 2.745573 9.213681 3.755232 46 H 5.668887 7.005423 3.034300 9.713505 6.704007 47 H 6.665233 7.971143 3.499228 10.603948 7.781463 48 H 6.131481 7.010045 4.212073 11.393031 7.045980 11 12 13 14 15 11 C 0.000000 12 C 2.542178 0.000000 13 C 3.411939 1.563530 0.000000 14 C 4.835408 2.559782 1.575564 0.000000 15 C 5.942849 3.942170 2.578827 1.542839 0.000000 16 C 5.479376 2.980200 2.537978 1.510471 2.494146 17 C 7.245557 4.811171 4.850559 3.934228 4.696366 18 C 6.685786 4.392108 4.299325 3.690367 4.381344 19 C 10.350060 8.967483 8.965115 8.955567 9.323293 20 C 7.381824 5.363438 5.310784 4.955760 5.520726 21 C 8.387845 6.424307 6.568489 6.174572 6.810860 22 C 9.255755 7.499179 7.634463 7.374650 7.931823 23 C 9.236005 7.677212 7.663147 7.575456 7.990025 24 C 8.329681 6.813959 6.617700 6.623765 6.928226 25 C 7.360099 5.614248 5.359387 5.258780 5.614871 26 C 3.348195 2.531102 1.532206 2.556189 3.026306 27 C 3.779218 3.610303 2.547899 3.640493 3.684648 28 C 4.447609 4.750485 3.824456 4.791178 4.684393 29 C 4.750301 5.104034 4.368529 5.150956 5.136324 30 C 4.407889 4.405803 3.862671 4.451067 4.685661 31 C 3.709165 3.116327 2.570850 3.152594 3.661772 32 H 3.139634 4.474541 5.249504 6.660743 7.674953 33 H 1.080644 2.881131 3.616160 4.919299 5.973174 34 H 4.366823 2.651180 1.934869 2.513586 3.121576 35 H 4.960334 2.758155 2.176802 1.092939 2.159748 36 H 8.165162 5.771328 5.910061 4.970097 5.693192 37 H 8.651635 6.593301 6.867889 6.342612 7.083086 38 H 10.101770 8.367966 8.600330 8.306315 8.907673 39 H 8.559329 7.258425 6.950106 7.096865 7.272669 40 H 6.795933 5.112202 4.631534 4.632532 4.849507 41 H 4.065700 3.857706 2.742669 3.879502 3.827355 42 H 5.581655 6.151557 5.452063 6.201590 6.100323 43 H 5.047140 5.079172 4.708703 5.124928 5.401746 44 H 2.746754 1.090909 2.192595 2.829749 4.250073 45 H 3.313963 1.090356 2.186697 2.739210 4.192929 46 H 6.115280 4.243932 2.799641 2.176797 1.091936 47 H 6.894704 4.733848 3.529761 2.178945 1.093158 48 H 5.936648 4.268791 2.846355 2.182846 1.092450 16 17 18 19 20 16 C 0.000000 17 C 2.447493 0.000000 18 C 2.239336 1.373160 0.000000 19 C 7.763726 6.630642 5.717909 0.000000 20 C 3.608217 2.541775 1.473782 4.244233 0.000000 21 C 4.741093 3.036671 2.510369 3.727519 1.406427 22 C 5.998569 4.417306 3.784640 2.459247 2.431035 23 C 6.347853 5.223425 4.285516 1.432410 2.811826 24 C 5.557164 4.957162 3.774987 2.460347 2.430824 25 C 4.170516 3.774890 2.494932 3.729538 1.405754 26 C 3.888639 6.285548 5.796035 10.346770 6.805489 27 C 4.901493 7.286452 6.608117 10.606823 7.431299 28 C 6.158180 8.579093 7.963125 11.951048 8.815346 29 C 6.609605 9.033793 8.604152 12.990533 9.605415 30 C 5.901954 8.255377 8.005158 12.789892 9.138823 31 C 4.557256 6.891184 6.646336 11.535850 7.801461 32 H 6.774607 7.944777 7.036692 8.811846 7.102956 33 H 5.769841 7.671593 7.245538 11.276791 8.089999 34 H 2.476579 4.244115 3.223528 7.138064 3.824096 35 H 2.123018 4.275455 4.343596 9.829978 5.716194 36 H 3.506308 1.079739 2.214510 6.623100 2.942877 37 H 4.850561 2.747701 2.735909 4.591625 2.165247 38 H 6.887242 5.079474 4.657910 2.679539 3.413801 39 H 6.196136 5.896088 4.643745 2.681923 3.413421 40 H 3.788816 4.046279 2.694857 4.602202 2.154126 41 H 4.922269 7.193364 6.340941 9.859713 6.980315 42 H 7.673803 10.099950 9.681186 14.012239 10.677336 43 H 6.543835 8.808471 8.699107 13.673485 9.906506 44 H 3.395508 5.163184 5.014101 9.879653 6.125913 45 H 2.558207 3.943208 3.534581 8.122845 4.470764 46 H 2.781913 4.829160 4.234127 8.648262 5.140522 47 H 2.700213 4.498170 4.423806 9.492213 5.619770 48 H 3.448457 5.728487 5.437120 10.305969 6.569433 21 22 23 24 25 21 C 0.000000 22 C 1.387590 0.000000 23 C 2.418333 1.406061 0.000000 24 C 2.793238 2.430091 1.404818 0.000000 25 C 2.418727 2.794193 2.418880 1.388828 0.000000 26 C 8.087675 9.130529 9.083446 7.964364 6.750473 27 C 8.773345 9.685608 9.440453 8.207901 7.117279 28 C 10.159182 11.073517 10.807236 9.555050 8.487225 29 C 10.910573 11.923545 11.784917 10.589513 9.441803 30 C 10.377166 11.487802 11.511274 10.411302 9.177147 31 C 9.015881 10.148466 10.230206 9.180446 7.915926 32 H 7.896671 8.328331 8.025531 7.236015 6.743434 33 H 9.121951 10.074476 10.113323 9.191571 8.142557 34 H 5.165051 6.052716 5.886493 4.751285 3.561645 35 H 6.823408 8.095196 8.426710 7.563169 6.185263 36 H 2.934506 4.258897 5.288129 5.298374 4.299920 37 H 1.084719 2.134468 3.395299 3.877713 3.407069 38 H 2.149277 1.084423 2.160593 3.412211 3.878587 39 H 3.877759 3.412549 2.159595 1.084528 2.149982 40 H 3.400197 3.877482 3.400658 2.144462 1.083305 41 H 8.341822 9.140730 8.763474 7.477253 6.486501 42 H 11.988828 12.991686 12.825626 11.610528 10.483833 43 H 11.096483 12.258817 12.366694 11.314516 10.048535 44 H 7.106214 8.259392 8.560728 7.767441 6.531431 45 H 5.433302 6.528955 6.812974 6.072585 4.879210 46 H 6.495881 7.489071 7.377983 6.221618 4.988385 47 H 6.813043 7.975642 8.143929 7.182289 5.867216 48 H 7.874623 8.983633 8.994232 7.881705 6.594989 26 27 28 29 30 26 C 0.000000 27 C 1.399560 0.000000 28 C 2.415750 1.389552 0.000000 29 C 2.836411 2.436219 1.389365 0.000000 30 C 2.452626 2.794196 2.387915 1.394186 0.000000 31 C 1.398935 2.384062 2.726847 2.399597 1.387983 32 H 5.687187 5.704493 6.541087 7.294375 7.281076 33 H 3.185508 3.700497 4.112677 4.111725 3.642096 34 H 3.214163 3.634286 5.023087 5.907495 5.661998 35 H 2.778065 4.053405 5.012806 5.074314 4.125007 36 H 7.339088 8.361903 9.648843 10.072302 9.249211 37 H 8.395013 9.219723 10.590388 11.227533 10.570743 38 H 10.111480 10.712415 12.101712 12.920992 12.438404 39 H 8.181255 8.241033 9.537241 10.665397 10.628320 40 H 5.924857 6.174394 7.524503 8.531126 8.359876 41 H 2.151558 1.081655 2.148480 3.409344 3.875715 42 H 3.920008 3.411287 2.149940 1.083843 2.168365 43 H 3.418317 3.877658 3.386394 2.168489 1.084071 44 H 2.744620 4.002848 4.939920 4.990479 4.047441 45 H 3.475334 4.517195 5.741152 6.156172 5.440157 46 H 3.350368 3.676322 4.765609 5.482355 5.270181 47 H 4.035454 4.746246 5.666016 6.001693 5.457504 48 H 2.697281 3.209639 3.955430 4.281659 3.906551 31 32 33 34 35 31 C 0.000000 32 H 6.525922 0.000000 33 H 3.142267 4.169465 0.000000 34 H 4.455604 4.975869 4.952922 0.000000 35 H 2.855438 7.158708 4.843417 3.512265 0.000000 36 H 7.888040 8.747038 8.596917 5.284760 5.219460 37 H 9.188830 8.381440 9.319713 5.703350 6.838799 38 H 11.084107 9.096398 10.923096 7.080351 8.964365 39 H 9.472198 7.260227 9.446953 5.022513 8.099268 40 H 7.155846 6.361774 7.541501 2.756512 5.643069 41 H 3.372936 5.372101 4.252851 3.197747 4.533012 42 H 3.394435 8.081431 4.876186 6.961158 6.081183 43 H 2.137899 8.060484 4.144584 6.580807 4.597117 44 H 2.800285 5.174360 2.715113 3.639587 2.584910 45 H 4.108126 4.604626 3.807623 2.551497 3.032391 46 H 4.288579 7.446318 6.296528 2.701269 3.066773 47 H 4.475634 8.625667 6.896555 3.933227 2.519413 48 H 3.120002 7.939367 5.806198 3.790237 2.480697 36 37 38 39 40 36 H 0.000000 37 H 2.310950 0.000000 38 H 4.717538 2.458571 0.000000 39 H 6.312890 4.962199 4.307770 0.000000 40 H 4.773144 4.303881 4.961885 2.473815 0.000000 41 H 8.270255 8.898841 10.190210 7.407132 5.495432 42 H 11.134263 12.310568 13.994065 11.646445 9.553826 43 H 9.752687 11.206038 13.177001 11.585008 9.275227 44 H 6.057293 7.133643 9.073876 8.270986 6.077931 45 H 4.852349 5.554602 7.357020 6.631410 4.550504 46 H 5.837633 6.924794 8.511164 6.450948 4.117610 47 H 5.386006 6.990005 8.899920 7.606401 5.220584 48 H 6.721984 8.148283 9.969940 8.151013 5.764131 41 42 43 44 45 41 H 0.000000 42 H 4.292680 0.000000 43 H 4.959286 2.529874 0.000000 44 H 4.495105 5.990175 4.518985 0.000000 45 H 4.604585 7.214654 6.081954 1.771132 0.000000 46 H 3.507115 6.437806 6.107611 4.785360 4.421973 47 H 4.905512 6.916611 6.043096 4.935321 4.836707 48 H 3.558389 5.178143 4.608258 4.442956 4.755818 46 47 48 46 H 0.000000 47 H 1.775516 0.000000 48 H 1.773805 1.770671 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2283827 0.0718000 0.0648778 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.4087569018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.020553 -0.007859 0.012044 Rot= 1.000000 0.000379 0.000237 -0.000407 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3676. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2256 837. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3676. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2829 2706. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43478245 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000503459 -0.000185381 -0.000270388 2 9 -0.000323300 -0.000221877 -0.000253107 3 9 0.000476761 -0.000171494 -0.000302423 4 8 0.001060877 0.001109043 -0.001169437 5 7 0.001722138 0.000205441 0.000741803 6 7 -0.000476965 -0.000750517 0.000649628 7 7 0.000518795 0.000868411 -0.000336724 8 7 -0.000372386 -0.000690455 0.000372306 9 7 -0.000052150 -0.000097796 0.000071489 10 6 -0.001428173 0.000013263 -0.001045730 11 6 0.000004487 -0.000223464 0.000336616 12 6 -0.000229231 0.000083524 -0.000036823 13 6 -0.000137598 0.000193545 0.000188584 14 6 0.000171514 -0.000176769 -0.000254598 15 6 -0.000206160 -0.000031440 -0.000073016 16 6 -0.001528109 0.000619450 0.000154494 17 6 0.000239026 -0.000009444 -0.000102963 18 6 0.000129704 -0.000111838 0.000350586 19 6 0.000212071 0.000137297 -0.000069862 20 6 0.000137245 -0.000083805 0.000019513 21 6 -0.000096017 0.000096446 -0.000141053 22 6 0.000214727 -0.000125505 0.000085194 23 6 -0.000275069 0.000027477 -0.000013339 24 6 0.000198699 -0.000132652 0.000115864 25 6 -0.000250334 0.000095114 0.000034167 26 6 0.000154957 -0.000361319 0.000130246 27 6 -0.000043822 -0.000170758 0.000040728 28 6 -0.000740112 0.000285576 0.000508793 29 6 0.000307883 -0.000126576 -0.000149762 30 6 -0.000158831 0.000015916 0.000133180 31 6 -0.000102045 0.000003303 -0.000064584 32 1 -0.000127721 -0.000039977 -0.000050244 33 1 0.000149453 0.000098557 0.000025550 34 1 -0.000235512 -0.000311879 0.000553097 35 1 -0.000040899 0.000060694 -0.000037660 36 1 -0.000016647 0.000010372 -0.000047780 37 1 -0.000003670 0.000004089 -0.000024958 38 1 0.000019061 -0.000007961 -0.000028487 39 1 -0.000037244 0.000016103 0.000031562 40 1 0.000043952 -0.000045227 0.000018319 41 1 0.000062430 -0.000044136 0.000101900 42 1 -0.000047325 0.000017772 0.000022771 43 1 0.000013415 0.000014078 -0.000047560 44 1 0.000369621 0.000081264 0.000053665 45 1 0.000271740 0.000055098 -0.000202852 46 1 -0.000028695 0.000004216 -0.000029298 47 1 -0.000042792 -0.000049729 -0.000014996 48 1 0.000018791 0.000053953 0.000027588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722138 RMS 0.000376829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001400991 RMS 0.000324712 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.44D-05 DEPred=-1.51D-04 R= 4.91D-01 Trust test= 4.91D-01 RLast= 1.42D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00213 0.00230 0.00237 0.00402 0.00663 Eigenvalues --- 0.01011 0.01105 0.01163 0.01294 0.01433 Eigenvalues --- 0.01601 0.01606 0.01652 0.01667 0.01738 Eigenvalues --- 0.01918 0.02016 0.02022 0.02086 0.02092 Eigenvalues --- 0.02113 0.02117 0.02129 0.02129 0.02160 Eigenvalues --- 0.02161 0.02163 0.02168 0.02185 0.02194 Eigenvalues --- 0.02199 0.02211 0.02220 0.02227 0.02287 Eigenvalues --- 0.02398 0.02453 0.02490 0.04074 0.04236 Eigenvalues --- 0.04636 0.05004 0.05369 0.05520 0.05555 Eigenvalues --- 0.05803 0.06456 0.07190 0.09632 0.12866 Eigenvalues --- 0.15634 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16412 Eigenvalues --- 0.17284 0.17757 0.18220 0.21988 0.22072 Eigenvalues --- 0.22381 0.22861 0.23344 0.23554 0.23659 Eigenvalues --- 0.23800 0.24460 0.24540 0.24667 0.24993 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25285 0.26440 0.28189 0.28812 Eigenvalues --- 0.29266 0.30215 0.31830 0.32496 0.34123 Eigenvalues --- 0.34340 0.34401 0.34480 0.34607 0.34690 Eigenvalues --- 0.35242 0.35348 0.35370 0.35386 0.35438 Eigenvalues --- 0.35458 0.35525 0.35752 0.35788 0.35836 Eigenvalues --- 0.35946 0.37903 0.40571 0.41135 0.41854 Eigenvalues --- 0.42314 0.42762 0.43843 0.44755 0.44776 Eigenvalues --- 0.45920 0.46054 0.46077 0.46362 0.46398 Eigenvalues --- 0.47215 0.47514 0.47627 0.48336 0.50356 Eigenvalues --- 0.51795 0.52019 0.52944 0.54729 0.57953 Eigenvalues --- 0.60788 0.63504 1.25436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.74087142D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65131 0.34869 Iteration 1 RMS(Cart)= 0.05470976 RMS(Int)= 0.00058905 Iteration 2 RMS(Cart)= 0.00112768 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31924 -0.00058 0.00035 -0.00208 -0.00172 3.31752 R2 3.26445 0.00014 0.00056 -0.00115 -0.00060 3.26386 R3 2.57968 0.00006 0.00039 -0.00087 -0.00048 2.57920 R4 2.55063 0.00059 -0.00115 0.00351 0.00236 2.55299 R5 2.66694 0.00011 -0.00064 0.00173 0.00108 2.66803 R6 1.84469 0.00066 0.00165 -0.00321 -0.00155 1.84313 R7 2.57460 -0.00090 -0.00043 -0.00007 -0.00050 2.57410 R8 2.55567 0.00018 0.00105 -0.00235 -0.00129 2.55438 R9 2.74320 0.00040 -0.00126 0.00376 0.00250 2.74569 R10 2.50297 0.00014 -0.00018 0.00059 0.00040 2.50338 R11 2.57727 -0.00005 -0.00023 0.00049 0.00026 2.57753 R12 2.50153 -0.00043 -0.00154 0.00332 0.00178 2.50331 R13 2.46496 0.00065 -0.00019 0.00114 0.00095 2.46591 R14 2.61975 0.00011 -0.00023 0.00073 0.00050 2.62025 R15 2.19933 0.00005 -0.00019 0.00050 0.00031 2.19963 R16 2.04367 -0.00014 0.00016 -0.00064 -0.00048 2.04319 R17 2.04212 -0.00007 0.00052 -0.00139 -0.00087 2.04125 R18 2.95464 0.00037 0.00044 -0.00018 0.00026 2.95490 R19 2.06152 -0.00024 0.00065 -0.00205 -0.00140 2.06012 R20 2.06047 -0.00025 0.00051 -0.00170 -0.00120 2.05928 R21 2.97738 0.00124 0.00123 0.00016 0.00139 2.97877 R22 2.89545 -0.00038 -0.00022 -0.00031 -0.00053 2.89492 R23 2.91554 0.00008 0.00039 -0.00079 -0.00039 2.91515 R24 2.85438 0.00075 0.00036 0.00068 0.00104 2.85541 R25 2.06536 0.00008 0.00054 -0.00117 -0.00064 2.06472 R26 2.06346 -0.00003 0.00052 -0.00134 -0.00082 2.06264 R27 2.06577 0.00006 0.00096 -0.00224 -0.00128 2.06449 R28 2.06443 -0.00001 0.00070 -0.00173 -0.00103 2.06340 R29 2.59490 -0.00019 -0.00004 -0.00020 -0.00024 2.59466 R30 2.04041 -0.00003 0.00039 -0.00101 -0.00062 2.03979 R31 2.78504 0.00018 0.00011 0.00007 0.00018 2.78522 R32 2.70686 0.00009 0.00040 -0.00083 -0.00043 2.70643 R33 2.65776 -0.00004 -0.00032 0.00073 0.00041 2.65817 R34 2.65649 -0.00007 -0.00038 0.00084 0.00046 2.65695 R35 2.62216 0.00019 0.00028 -0.00042 -0.00014 2.62203 R36 2.04982 0.00000 0.00061 -0.00151 -0.00090 2.04893 R37 2.65707 -0.00014 -0.00031 0.00056 0.00024 2.65731 R38 2.04926 -0.00003 0.00044 -0.00114 -0.00070 2.04857 R39 2.65472 -0.00008 -0.00025 0.00049 0.00024 2.65496 R40 2.62450 0.00019 0.00030 -0.00049 -0.00018 2.62432 R41 2.04946 -0.00005 0.00039 -0.00104 -0.00065 2.04881 R42 2.04715 -0.00001 0.00038 -0.00094 -0.00057 2.04658 R43 2.64479 -0.00020 -0.00001 -0.00027 -0.00028 2.64450 R44 2.64360 0.00033 0.00024 -0.00010 0.00014 2.64374 R45 2.62587 -0.00016 0.00013 -0.00057 -0.00044 2.62544 R46 2.04403 0.00011 0.00031 -0.00055 -0.00024 2.04379 R47 2.62552 -0.00014 0.00008 -0.00040 -0.00032 2.62520 R48 2.63463 0.00015 0.00020 -0.00027 -0.00007 2.63456 R49 2.04817 -0.00002 0.00039 -0.00100 -0.00061 2.04756 R50 2.62291 0.00000 0.00007 -0.00014 -0.00007 2.62284 R51 2.04860 0.00002 0.00047 -0.00111 -0.00064 2.04795 A1 1.55776 0.00026 -0.00031 0.00139 0.00108 1.55884 A2 1.86504 -0.00020 0.00107 -0.00342 -0.00235 1.86270 A3 1.90761 0.00058 0.00038 0.00052 0.00090 1.90851 A4 2.10525 -0.00011 -0.00143 0.00328 0.00185 2.10709 A5 2.26979 -0.00046 0.00105 -0.00369 -0.00264 2.26714 A6 1.78895 -0.00106 -0.00181 0.00145 -0.00036 1.78859 A7 1.78889 -0.00102 -0.00142 0.00071 -0.00071 1.78818 A8 1.96568 0.00043 0.00069 -0.00036 0.00033 1.96600 A9 2.00905 0.00124 0.00225 -0.00194 0.00030 2.00936 A10 2.12340 -0.00066 -0.00098 0.00045 -0.00053 2.12287 A11 2.15071 -0.00058 -0.00127 0.00149 0.00021 2.15092 A12 1.93027 0.00027 0.00059 -0.00073 -0.00013 1.93014 A13 2.14521 0.00003 0.00036 -0.00057 -0.00021 2.14500 A14 2.20767 -0.00030 -0.00095 0.00127 0.00032 2.20799 A15 1.97489 0.00047 0.00062 -0.00027 0.00034 1.97523 A16 1.90050 -0.00032 0.00039 -0.00181 -0.00142 1.89908 A17 1.85488 -0.00025 -0.00173 0.00220 0.00047 1.85535 A18 1.92174 0.00014 0.00048 0.00063 0.00111 1.92285 A19 1.91425 -0.00019 -0.00010 -0.00087 -0.00097 1.91327 A20 1.89505 0.00014 0.00028 0.00018 0.00045 1.89551 A21 1.92216 -0.00074 -0.00015 -0.00177 -0.00192 1.92024 A22 1.91818 0.00111 0.00137 0.00265 0.00402 1.92219 A23 1.87042 -0.00042 -0.00222 0.00101 -0.00120 1.86922 A24 1.90701 0.00025 0.00106 0.00031 0.00137 1.90838 A25 1.91442 0.00087 0.00042 0.00134 0.00176 1.91618 A26 1.93150 -0.00108 -0.00054 -0.00355 -0.00409 1.92741 A27 1.94732 -0.00024 0.00021 0.00021 0.00041 1.94773 A28 1.93095 0.00140 0.00241 0.00223 0.00464 1.93559 A29 1.88413 -0.00049 -0.00061 -0.00245 -0.00307 1.88106 A30 1.91183 -0.00067 -0.00055 0.00093 0.00039 1.91222 A31 1.89980 0.00023 -0.00075 -0.00085 -0.00160 1.89820 A32 1.88842 -0.00024 -0.00080 -0.00018 -0.00098 1.88744 A33 1.92409 0.00005 -0.00004 0.00030 0.00026 1.92435 A34 1.92579 0.00006 0.00050 -0.00093 -0.00043 1.92536 A35 1.93191 -0.00011 -0.00033 0.00029 -0.00004 1.93187 A36 1.89706 -0.00003 0.00008 -0.00014 -0.00007 1.89699 A37 1.89527 0.00001 -0.00037 0.00083 0.00046 1.89573 A38 1.88882 0.00002 0.00015 -0.00033 -0.00018 1.88864 A39 1.97993 -0.00044 -0.00020 -0.00060 -0.00082 1.97911 A40 2.13315 0.00003 -0.00095 0.00224 0.00127 2.13441 A41 2.16993 0.00040 0.00109 -0.00179 -0.00072 2.16921 A42 1.93142 0.00015 0.00040 -0.00073 -0.00033 1.93109 A43 2.10586 -0.00011 0.00030 -0.00104 -0.00074 2.10512 A44 2.24564 -0.00004 -0.00071 0.00175 0.00103 2.24667 A45 1.98993 -0.00041 -0.00058 0.00031 -0.00028 1.98965 A46 2.08672 0.00037 0.00017 0.00057 0.00074 2.08746 A47 2.20646 0.00004 0.00040 -0.00087 -0.00047 2.20599 A48 2.11658 -0.00014 0.00043 -0.00140 -0.00097 2.11560 A49 2.09571 0.00021 0.00013 0.00023 0.00036 2.09607 A50 2.07089 -0.00008 -0.00056 0.00118 0.00062 2.07151 A51 2.11073 0.00003 0.00030 -0.00063 -0.00034 2.11039 A52 2.09745 -0.00004 -0.00050 0.00108 0.00057 2.09802 A53 2.07486 0.00001 0.00020 -0.00043 -0.00023 2.07463 A54 2.09288 0.00000 0.00053 -0.00129 -0.00076 2.09212 A55 2.09950 0.00001 0.00036 -0.00082 -0.00046 2.09904 A56 2.09077 -0.00002 -0.00089 0.00211 0.00122 2.09199 A57 2.09584 0.00004 0.00045 -0.00099 -0.00054 2.09530 A58 2.09891 -0.00005 0.00064 -0.00167 -0.00103 2.09788 A59 2.08843 0.00001 -0.00109 0.00266 0.00157 2.09000 A60 2.09368 -0.00001 0.00078 -0.00194 -0.00117 2.09251 A61 2.09083 -0.00001 -0.00090 0.00217 0.00127 2.09209 A62 2.09868 0.00002 0.00013 -0.00023 -0.00010 2.09858 A63 2.10971 0.00004 0.00004 0.00004 0.00008 2.10979 A64 2.08219 0.00004 -0.00044 0.00125 0.00082 2.08301 A65 2.09125 -0.00009 0.00040 -0.00131 -0.00090 2.09035 A66 2.10546 -0.00074 -0.00122 0.00109 -0.00014 2.10532 A67 2.13837 0.00066 0.00107 -0.00086 0.00019 2.13856 A68 2.03924 0.00008 0.00015 -0.00010 0.00004 2.03927 A69 2.09483 -0.00003 0.00033 -0.00098 -0.00065 2.09418 A70 2.08930 -0.00004 -0.00026 0.00046 0.00021 2.08951 A71 2.09906 0.00008 -0.00008 0.00052 0.00044 2.09949 A72 2.07033 -0.00010 0.00052 -0.00149 -0.00097 2.06936 A73 2.07502 -0.00004 0.00001 -0.00011 -0.00009 2.07493 A74 2.13783 0.00014 -0.00053 0.00160 0.00106 2.13890 A75 2.06221 -0.00003 0.00030 -0.00085 -0.00055 2.06166 A76 2.09875 0.00007 -0.00062 0.00177 0.00116 2.09991 A77 2.12223 -0.00004 0.00031 -0.00092 -0.00061 2.12162 A78 2.08034 0.00000 0.00013 -0.00027 -0.00013 2.08021 A79 2.12212 -0.00005 0.00026 -0.00087 -0.00061 2.12151 A80 2.08072 0.00005 -0.00039 0.00113 0.00074 2.08147 A81 2.08106 0.00033 0.00091 -0.00139 -0.00049 2.08057 A82 2.05019 -0.00018 -0.00053 0.00080 0.00027 2.05046 A83 2.15192 -0.00015 -0.00038 0.00061 0.00022 2.15214 A84 3.14209 -0.00016 -0.00086 -0.00409 -0.00495 3.13714 A85 3.14069 0.00018 0.00130 0.00371 0.00501 3.14570 D1 -0.00193 0.00013 0.00044 0.00567 0.00610 0.00418 D2 3.11993 -0.00014 -0.00240 -0.00288 -0.00529 3.11464 D3 0.00740 -0.00008 -0.00022 -0.00382 -0.00405 0.00335 D4 -3.11192 -0.00003 0.00029 -0.00282 -0.00253 -3.11445 D5 1.20418 0.00012 -0.01287 0.03670 0.02383 1.22801 D6 -0.89766 -0.00043 -0.01496 0.03575 0.02078 -0.87687 D7 -2.99750 0.00050 -0.01376 0.03792 0.02416 -2.97334 D8 0.00310 -0.00005 -0.00004 -0.00159 -0.00163 0.00147 D9 3.11276 0.00001 -0.00026 0.00165 0.00139 3.11416 D10 -0.00392 0.00000 -0.00037 0.00132 0.00095 -0.00297 D11 -3.13679 0.00005 -0.00079 0.00376 0.00297 -3.13381 D12 -3.10961 -0.00008 -0.00005 -0.00251 -0.00256 -3.11217 D13 0.04071 -0.00002 -0.00047 -0.00007 -0.00054 0.04017 D14 -1.57198 0.00015 -0.00081 0.00588 0.00507 -1.56690 D15 2.56817 -0.00011 -0.00213 0.00658 0.00445 2.57262 D16 0.52981 0.00002 -0.00173 0.00611 0.00438 0.53419 D17 1.53024 0.00024 -0.00112 0.01001 0.00890 1.53913 D18 -0.61280 -0.00003 -0.00244 0.01071 0.00827 -0.60453 D19 -2.65117 0.00011 -0.00203 0.01024 0.00821 -2.64296 D20 -0.00141 0.00008 0.00042 0.00143 0.00186 0.00045 D21 3.13321 0.00001 -0.00003 0.00045 0.00042 3.13364 D22 -0.00084 -0.00008 -0.00064 -0.00068 -0.00132 -0.00216 D23 -3.13534 -0.00001 -0.00018 0.00032 0.00014 -3.13520 D24 0.00283 0.00005 0.00057 -0.00041 0.00017 0.00299 D25 3.13531 -0.00001 0.00102 -0.00297 -0.00195 3.13336 D26 -0.00412 -0.00013 -0.00053 -0.00588 -0.00641 -0.01053 D27 -3.12549 0.00015 0.00242 0.00282 0.00522 -3.12027 D28 0.01014 0.00006 0.00035 0.00288 0.00323 0.01337 D29 3.13918 0.00005 -0.00016 0.00350 0.00334 -3.14067 D30 0.91255 -0.00057 -0.01415 0.02506 0.01091 0.92346 D31 3.02110 0.00048 -0.01188 0.02742 0.01555 3.03664 D32 -1.14194 -0.00014 -0.01161 0.02408 0.01247 -1.12947 D33 3.04376 -0.00055 -0.01286 0.02299 0.01013 3.05388 D34 -1.13088 0.00050 -0.01059 0.02535 0.01476 -1.11612 D35 0.98927 -0.00012 -0.01032 0.02200 0.01168 1.00095 D36 -1.15510 -0.00042 -0.01229 0.02306 0.01077 -1.14434 D37 0.95344 0.00063 -0.01002 0.02542 0.01540 0.96884 D38 3.07359 0.00001 -0.00975 0.02207 0.01232 3.08591 D39 -1.04360 0.00001 -0.00008 -0.02447 -0.02455 -1.06815 D40 1.08959 -0.00003 0.00107 -0.02156 -0.02048 1.06911 D41 -3.13031 0.00019 0.00110 -0.02198 -0.02088 3.13200 D42 3.12861 0.00009 -0.00143 -0.02414 -0.02557 3.10304 D43 -1.02138 0.00004 -0.00027 -0.02123 -0.02150 -1.04288 D44 1.04190 0.00026 -0.00024 -0.02165 -0.02190 1.02000 D45 1.01884 -0.00048 -0.00230 -0.02376 -0.02606 0.99279 D46 -3.13115 -0.00052 -0.00114 -0.02085 -0.02199 3.13004 D47 -1.06787 -0.00031 -0.00111 -0.02127 -0.02238 -1.09025 D48 -0.00520 0.00014 -0.00686 -0.03637 -0.04323 -0.04843 D49 -3.12956 -0.00003 -0.00648 -0.04541 -0.05189 3.10174 D50 2.08128 -0.00051 -0.00811 -0.03715 -0.04526 2.03602 D51 -1.04308 -0.00068 -0.00773 -0.04619 -0.05392 -1.09700 D52 -2.09654 -0.00032 -0.00687 -0.03816 -0.04503 -2.14156 D53 1.06229 -0.00049 -0.00649 -0.04720 -0.05369 1.00861 D54 1.00549 0.00057 0.00023 0.00579 0.00603 1.01152 D55 3.10106 0.00060 0.00063 0.00521 0.00583 3.10689 D56 -1.09180 0.00059 0.00093 0.00438 0.00531 -1.08649 D57 -1.13866 -0.00058 -0.00259 0.00217 -0.00043 -1.13909 D58 0.95691 -0.00055 -0.00220 0.00158 -0.00062 0.95629 D59 3.04724 -0.00055 -0.00190 0.00075 -0.00115 3.04610 D60 3.08291 -0.00003 -0.00088 0.00234 0.00147 3.08438 D61 -1.10471 0.00000 -0.00048 0.00176 0.00127 -1.10343 D62 0.98562 -0.00001 -0.00018 0.00092 0.00075 0.98637 D63 2.37904 -0.00004 -0.00455 0.00120 -0.00335 2.37569 D64 -0.78448 -0.00035 -0.00773 -0.00828 -0.01601 -0.80049 D65 -1.75031 0.00014 -0.00303 0.00360 0.00058 -1.74974 D66 1.36935 -0.00017 -0.00621 -0.00587 -0.01208 1.35727 D67 0.31838 -0.00010 -0.00470 0.00300 -0.00170 0.31668 D68 -2.84514 -0.00041 -0.00788 -0.00647 -0.01435 -2.85950 D69 -0.01138 0.00003 -0.00001 0.00147 0.00146 -0.00992 D70 -3.13940 0.00004 0.00055 0.00078 0.00133 -3.13807 D71 3.10568 -0.00003 -0.00056 0.00031 -0.00025 3.10543 D72 -0.02235 -0.00002 0.00000 -0.00037 -0.00038 -0.02272 D73 2.88476 -0.00003 0.00137 -0.00543 -0.00405 2.88071 D74 -0.26002 -0.00004 0.00102 -0.00466 -0.00365 -0.26366 D75 -0.27108 -0.00005 0.00078 -0.00471 -0.00393 -0.27501 D76 2.86732 -0.00005 0.00043 -0.00395 -0.00352 2.86380 D77 3.12774 0.00001 -0.00047 0.00132 0.00085 3.12858 D78 -0.03256 0.00000 -0.00089 0.00222 0.00132 -0.03123 D79 -0.01071 0.00001 -0.00012 0.00057 0.00045 -0.01027 D80 3.11218 0.00000 -0.00055 0.00147 0.00092 3.11310 D81 -3.13067 0.00000 0.00055 -0.00150 -0.00095 -3.13162 D82 0.00293 -0.00001 0.00113 -0.00305 -0.00193 0.00100 D83 0.00782 -0.00001 0.00021 -0.00077 -0.00056 0.00726 D84 3.14141 -0.00001 0.00078 -0.00232 -0.00153 3.13988 D85 0.00594 0.00000 -0.00009 0.00025 0.00015 0.00609 D86 3.13855 -0.00001 -0.00019 0.00026 0.00007 3.13862 D87 -3.11719 0.00001 0.00033 -0.00065 -0.00032 -3.11751 D88 0.01542 0.00000 0.00024 -0.00064 -0.00040 0.01502 D89 3.14099 -0.00002 0.00020 -0.00103 -0.00083 3.14016 D90 0.00187 -0.00001 0.00023 -0.00089 -0.00066 0.00122 D91 0.00833 -0.00001 0.00029 -0.00103 -0.00074 0.00759 D92 -3.13078 0.00000 0.00032 -0.00088 -0.00057 -3.13135 D93 3.13935 0.00002 -0.00012 0.00084 0.00072 3.14007 D94 0.00091 0.00001 -0.00055 0.00165 0.00110 0.00200 D95 -0.00472 0.00001 -0.00015 0.00070 0.00055 -0.00418 D96 3.14002 0.00000 -0.00058 0.00150 0.00092 3.14094 D97 -0.00020 0.00000 -0.00007 0.00014 0.00006 -0.00013 D98 -3.13375 0.00000 -0.00065 0.00168 0.00104 -3.13272 D99 3.13823 0.00001 0.00036 -0.00067 -0.00031 3.13792 D100 0.00468 0.00001 -0.00022 0.00088 0.00066 0.00534 D101 -3.12722 -0.00003 0.00041 -0.00324 -0.00284 -3.13006 D102 0.01195 -0.00010 -0.00091 -0.00232 -0.00324 0.00872 D103 -0.00192 0.00014 0.00006 0.00529 0.00535 0.00343 D104 3.13726 0.00007 -0.00126 0.00621 0.00495 -3.14098 D105 -0.01141 -0.00018 -0.00096 -0.00129 -0.00225 -0.01366 D106 3.12622 0.00005 -0.00036 0.00417 0.00381 3.13003 D107 -3.13639 -0.00034 -0.00058 -0.01002 -0.01060 3.13620 D108 0.00125 -0.00010 0.00002 -0.00456 -0.00454 -0.00329 D109 -3.14066 -0.00005 0.00016 -0.00236 -0.00220 3.14033 D110 0.00128 -0.00007 -0.00007 -0.00254 -0.00261 -0.00133 D111 0.00337 0.00002 0.00149 -0.00329 -0.00180 0.00157 D112 -3.13788 0.00000 0.00126 -0.00347 -0.00221 -3.14009 D113 -3.14109 -0.00005 -0.00023 -0.00149 -0.00172 3.14038 D114 -0.00068 0.00001 -0.00031 0.00107 0.00077 0.00009 D115 0.00016 -0.00003 0.00000 -0.00131 -0.00130 -0.00115 D116 3.14056 0.00003 -0.00008 0.00126 0.00118 -3.14144 D117 -0.00085 0.00007 0.00007 0.00214 0.00221 0.00136 D118 3.14155 0.00011 0.00021 0.00328 0.00348 -3.13815 D119 -3.14124 0.00000 0.00015 -0.00046 -0.00031 -3.14155 D120 0.00116 0.00004 0.00029 0.00067 0.00096 0.00212 D121 3.13784 0.00024 0.00051 0.00620 0.00671 -3.13863 D122 0.00014 0.00000 -0.00008 0.00084 0.00076 0.00090 D123 -0.00454 0.00019 0.00037 0.00510 0.00547 0.00093 D124 3.14094 -0.00004 -0.00022 -0.00027 -0.00048 3.14046 Item Value Threshold Converged? Maximum Force 0.001401 0.000002 NO RMS Force 0.000325 0.000001 NO Maximum Displacement 0.270646 0.000006 NO RMS Displacement 0.054790 0.000004 NO Predicted change in Energy=-1.019238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.983271 7.960786 6.703042 2 9 0 -2.046983 10.745645 2.762350 3 9 0 2.405148 9.415465 -0.069322 4 8 0 1.097623 8.432600 4.462696 5 7 0 1.131777 11.240044 5.080709 6 7 0 2.145457 10.969176 5.949357 7 7 0 2.723793 12.666081 4.557984 8 7 0 -0.488602 7.375689 6.507498 9 7 0 3.756227 4.170800 12.014876 10 6 0 3.070157 11.848414 5.593297 11 6 0 1.500947 12.250942 4.262819 12 6 0 -0.094684 10.461396 5.104960 13 6 0 -0.046088 9.207625 4.171817 14 6 0 -1.351204 8.349129 4.382464 15 6 0 -1.382878 7.124641 3.444736 16 6 0 -1.469097 7.890658 5.817417 17 6 0 -2.194247 7.253770 8.067097 18 6 0 -0.870823 7.014501 7.790479 19 6 0 2.977875 4.657041 11.298898 20 6 0 0.119456 6.417213 8.704212 21 6 0 -0.126730 6.324034 10.086005 22 6 0 0.803382 5.746664 10.938495 23 6 0 2.014303 5.252161 10.422251 24 6 0 2.275587 5.347312 9.045100 25 6 0 1.335964 5.923950 8.200603 26 6 0 0.071182 9.652794 2.710696 27 6 0 1.201773 9.324772 1.954047 28 6 0 1.300467 9.747073 0.634147 29 6 0 0.308602 10.495250 0.012621 30 6 0 -0.825200 10.827294 0.752814 31 6 0 -0.920661 10.404175 2.071243 32 1 0 4.022620 11.906913 6.101629 33 1 0 0.856230 12.647360 3.492114 34 1 0 0.945879 8.025016 5.335704 35 1 0 -2.209654 8.986425 4.157301 36 1 0 -2.745039 7.038317 8.970054 37 1 0 -1.045098 6.720383 10.504447 38 1 0 0.603954 5.682823 12.002133 39 1 0 3.208846 4.967229 8.645077 40 1 0 1.535911 5.988801 7.138193 41 1 0 1.996997 8.744646 2.402122 42 1 0 0.423139 10.805437 -1.019214 43 1 0 -1.634033 11.406078 0.322384 44 1 0 -0.926692 11.107271 4.823759 45 1 0 -0.234926 10.143622 6.137844 46 1 0 -0.503178 6.499787 3.609256 47 1 0 -2.277401 6.526211 3.632420 48 1 0 -1.396169 7.439597 2.399327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915398 0.000000 3 F 8.775880 5.441435 0.000000 4 O 4.679258 4.257921 4.818176 0.000000 5 N 5.506281 3.965316 5.610114 2.874865 0.000000 6 N 5.993522 5.271008 6.221411 3.121271 1.362154 7 N 7.701407 5.447263 5.663921 4.536063 2.200304 8 N 2.569815 5.273641 7.469206 2.795423 4.426579 9 N 9.380853 12.748140 13.242347 9.070091 10.244248 10 C 7.279366 5.951090 6.198930 4.103283 2.095274 11 C 6.668459 4.135835 5.255944 3.844783 1.351720 12 C 4.141359 3.062692 5.840918 2.439285 1.452959 13 C 4.072930 2.890619 4.902959 1.411860 2.518765 14 C 2.863483 2.975259 5.921626 2.451563 3.874291 15 C 3.725179 3.744109 5.652045 2.983267 5.092784 16 C 1.755555 4.221177 7.210305 2.952461 4.304147 17 C 1.727158 6.352575 9.593157 5.021729 5.989268 18 C 2.557423 6.370782 8.847208 4.118243 5.404487 19 C 8.220212 11.627250 12.337221 8.032674 9.241746 20 C 4.001776 7.663844 9.549283 4.796776 6.116721 21 C 4.720511 8.767778 10.913203 6.129168 7.127691 22 C 6.097551 9.998186 11.713145 7.016894 8.037332 23 C 6.793004 10.263844 11.294200 6.817023 8.072525 24 C 6.322267 9.343423 9.981950 5.648454 7.193677 25 C 5.004716 8.016711 9.040215 4.508002 6.167356 26 C 5.303905 2.384033 3.637612 2.368956 3.043220 27 C 6.475184 3.636846 2.355919 2.664608 3.667313 28 C 7.640204 4.090453 1.350983 4.052995 4.693541 29 C 7.875385 3.629392 2.359694 4.967922 5.188242 30 C 6.948335 2.353222 3.619989 4.816122 4.767683 31 C 5.628328 1.364856 4.076833 3.698597 3.737387 32 H 8.063259 7.024201 6.848661 4.828309 3.137509 33 H 6.856807 3.546508 5.052536 4.331801 2.140116 34 H 4.160764 4.793870 5.768632 0.975343 3.230477 35 H 2.851530 2.251045 6.272544 3.367204 4.134809 36 H 2.459074 7.264100 10.671718 6.084929 6.914566 37 H 4.443624 8.783312 11.444311 6.635187 7.388034 38 H 6.792471 10.864310 12.763108 8.040404 8.891986 39 H 7.146691 9.778563 9.816999 5.827382 7.507805 40 H 4.949857 7.390040 8.027818 3.650005 5.654389 41 H 6.626872 4.526316 2.593187 2.269848 3.761708 42 H 8.906678 4.517223 2.600515 6.011374 6.156307 43 H 7.375858 2.561276 4.520062 5.783225 5.506263 44 H 4.202570 2.373864 6.156753 3.373734 2.078689 45 H 3.554944 3.878136 6.784475 2.740329 2.046351 46 H 4.225742 4.596509 5.521908 2.650790 5.225734 47 H 3.461933 4.314364 6.631511 3.964147 5.995020 48 H 4.616546 3.388997 4.944522 3.385638 5.293744 6 7 8 9 10 6 N 0.000000 7 N 2.269335 0.000000 8 N 4.490316 6.489094 0.000000 9 N 9.252190 11.350813 7.656442 0.000000 10 C 1.324729 1.363973 5.788419 10.032603 0.000000 11 C 2.214211 1.324695 5.724071 11.422320 2.096335 12 C 2.447260 3.619894 3.412312 10.106833 3.489772 13 C 3.326496 4.447728 3.001203 10.066816 4.324968 14 C 4.641814 5.939065 2.491473 10.089499 5.767109 15 C 5.788154 6.986532 3.200511 10.420312 6.838119 16 C 4.749704 6.478516 1.304905 8.919073 6.026516 17 C 6.092790 8.111357 2.314398 7.778034 7.412448 18 C 5.303501 7.437113 1.386575 6.880535 6.612537 19 C 8.315861 10.471351 6.508842 1.163996 9.180317 20 C 5.693353 7.938648 2.472643 5.406752 6.919709 21 C 6.622087 8.882908 3.747351 4.840900 7.805336 22 C 7.346243 9.606103 4.894555 3.515855 8.422633 23 C 7.260044 9.479410 5.108737 2.596170 8.242825 24 C 6.419183 8.596480 4.265498 3.520802 7.403418 25 C 5.583698 7.787880 2.881526 4.845605 6.701099 26 C 4.065022 4.419131 4.462541 11.410503 4.703614 27 C 4.422342 4.501264 5.233566 11.589174 4.806638 28 C 5.518967 5.093423 6.581830 12.909166 5.669268 29 C 6.232454 5.586231 7.249182 13.997819 6.371906 30 C 5.987403 5.518678 6.718874 13.861184 6.296568 31 C 4.975949 4.958038 5.388762 12.633451 5.515189 32 H 2.103873 2.155488 6.406860 9.740889 1.081208 33 H 3.242908 2.150400 6.220260 12.365255 3.155116 34 H 3.237844 5.030438 1.962769 8.207581 4.381470 35 H 5.109770 6.167602 3.328651 10.978318 6.174906 36 H 6.963707 9.002567 3.357009 7.730463 8.267770 37 H 6.998623 9.215003 4.088363 5.642206 8.206790 38 H 8.182778 10.424729 5.852391 3.496169 9.228751 39 H 6.664913 8.729944 4.903167 3.505635 7.528831 40 H 5.156454 7.256350 2.533749 5.658354 6.251054 41 H 4.189684 4.533611 4.990628 10.789810 4.579153 42 H 7.180123 6.313489 8.321409 15.000513 7.198598 43 H 6.792515 6.206333 7.470722 14.768837 7.078671 44 H 3.274773 3.978262 4.117233 11.034334 4.137183 45 H 2.526517 4.196758 2.804006 9.281347 3.758512 46 H 5.697963 7.024003 3.027743 9.706759 6.731489 47 H 6.683547 7.972867 3.491059 10.593310 7.795335 48 H 6.132190 6.996429 4.207711 11.388196 7.041816 11 12 13 14 15 11 C 0.000000 12 C 2.541204 0.000000 13 C 3.415168 1.563668 0.000000 14 C 4.834587 2.561740 1.576299 0.000000 15 C 5.938406 3.943313 2.579628 1.542631 0.000000 16 C 5.500002 3.000884 2.543100 1.511021 2.494761 17 C 7.286887 4.844717 4.858533 3.935359 4.694808 18 C 6.744627 4.437960 4.310998 3.691417 4.377193 19 C 10.457297 9.027515 8.980393 8.955975 9.316281 20 C 7.461025 5.418108 5.325074 4.957080 5.515393 21 C 8.466822 6.475307 6.580215 6.175008 6.806272 22 C 9.346490 7.554161 7.647730 7.375405 7.926852 23 C 9.337295 7.736766 7.678466 7.576072 7.983279 24 C 8.433883 6.877263 6.636345 6.626061 6.921513 25 C 7.454139 5.676106 5.378077 5.261231 5.608212 26 C 3.347191 2.532557 1.531927 2.552946 3.007434 27 C 3.739305 3.591792 2.547427 3.656061 3.707176 28 C 4.413253 4.737601 3.823522 4.799530 4.687952 29 C 4.750613 5.108395 4.368375 5.143572 5.099169 30 C 4.444982 4.428172 3.862631 4.426324 4.611625 31 C 3.752031 3.144669 2.570801 3.122551 3.585452 32 H 3.139812 4.476055 5.250211 6.670184 7.690814 33 H 1.080181 2.878185 3.620490 4.913276 5.959553 34 H 4.395183 2.659316 1.933182 2.508048 3.132019 35 H 4.943355 2.747124 2.174892 1.092602 2.158135 36 H 8.207187 5.803517 5.917205 4.970612 5.691404 37 H 8.719367 6.637238 6.876525 6.342333 7.079340 38 H 10.190279 8.419849 8.611657 8.306093 8.902550 39 H 8.670270 7.323361 6.970338 7.099378 7.265116 40 H 6.890821 5.176581 4.654346 4.636876 4.842633 41 H 4.000296 3.824617 2.742329 3.910070 3.890375 42 H 5.581310 6.155648 5.451603 6.193535 6.061089 43 H 5.105773 5.112245 4.708811 5.090107 5.304985 44 H 2.741545 1.090168 2.192977 2.825297 4.239240 45 H 3.312065 1.089724 2.185637 2.747297 4.205338 46 H 6.125312 4.254215 2.803176 2.176480 1.091505 47 H 6.888096 4.734797 3.529829 2.177943 1.092481 48 H 5.917341 4.259763 2.844356 2.182225 1.091903 16 17 18 19 20 16 C 0.000000 17 C 2.447964 0.000000 18 C 2.240214 1.373033 0.000000 19 C 7.763921 6.628604 5.716563 0.000000 20 C 3.609450 2.541450 1.473877 4.242777 0.000000 21 C 4.741003 3.035627 2.509952 3.726734 1.406642 22 C 5.998859 4.416115 3.784227 2.458778 2.430927 23 C 6.348247 5.221598 4.284392 1.432183 2.810596 24 C 5.559604 4.956863 3.775379 2.459530 2.431006 25 C 4.173234 3.774737 2.495478 3.728319 1.405995 26 C 3.889640 6.291146 5.801048 10.351986 6.811281 27 C 4.910790 7.293242 6.610367 10.595683 7.429000 28 C 6.163039 8.583608 7.962069 11.935620 8.809580 29 C 6.606041 9.035820 8.602427 12.984212 9.602600 30 C 5.889706 8.254883 8.004261 12.796690 9.141440 31 C 4.544488 6.891831 6.648461 11.548928 7.808584 32 H 6.809556 8.010259 7.122759 8.981300 7.221146 33 H 5.782767 7.702382 7.292993 11.370683 8.156196 34 H 2.466213 4.232697 3.216748 7.143665 3.822938 35 H 2.122526 4.276545 4.345220 9.831400 5.718392 36 H 3.506228 1.079409 2.214644 6.621611 2.943089 37 H 4.849492 2.746948 2.735416 4.590517 2.165397 38 H 6.886421 5.077629 4.656862 2.679975 3.413261 39 H 6.198810 5.895401 4.643852 2.681852 3.413251 40 H 3.793624 4.046862 2.696277 4.600469 2.154599 41 H 4.940379 7.202860 6.344461 9.839881 6.975561 42 H 7.669160 10.100797 9.677615 14.002333 10.672102 43 H 6.525395 8.805458 8.697177 13.685871 9.910527 44 H 3.410009 5.193786 5.055227 9.938739 6.176487 45 H 2.588764 3.989010 3.595409 8.189086 4.538497 46 H 2.782714 4.827065 4.228797 8.639678 5.133524 47 H 2.699867 4.494733 4.416599 9.480855 5.610694 48 H 3.448494 5.726698 5.433343 10.299380 6.564599 21 22 23 24 25 21 C 0.000000 22 C 1.387516 0.000000 23 C 2.417849 1.406190 0.000000 24 C 2.794386 2.431422 1.404945 0.000000 25 C 2.419562 2.794839 2.418091 1.388732 0.000000 26 C 8.094133 9.137321 9.088970 7.970021 6.755962 27 C 8.769156 9.678940 9.431694 8.200993 7.113583 28 C 10.153408 11.064806 10.794479 9.542163 8.477546 29 C 10.911537 11.923447 11.779635 10.580925 9.433733 30 C 10.386321 11.498398 11.517070 10.411872 9.175128 31 C 9.028526 10.163310 10.241903 9.188173 7.920468 32 H 8.016290 8.468024 8.184549 7.398954 6.886194 33 H 9.188583 10.152387 10.200828 9.281213 8.222180 34 H 5.158410 6.049997 5.890944 4.764225 3.574114 35 H 6.824693 8.096853 8.428294 7.566446 6.188574 36 H 2.934466 4.258452 5.286829 5.298284 4.299820 37 H 1.084245 2.133870 3.394461 3.878397 3.407559 38 H 2.148627 1.084054 2.161152 3.413351 3.878867 39 H 3.878564 3.413728 2.160201 1.084184 2.149548 40 H 3.400934 3.877825 3.399491 2.143577 1.083005 41 H 8.331365 9.125912 8.747584 7.466501 6.481950 42 H 11.987961 12.989325 12.817090 11.597978 10.472210 43 H 11.109790 12.274843 12.376929 11.317223 10.046937 44 H 7.156154 8.313799 8.618288 7.826330 6.587071 45 H 5.494446 6.592235 6.880520 6.144867 4.952605 46 H 6.490060 7.482783 7.369612 6.212739 4.979408 47 H 6.805515 7.967286 8.132880 7.170538 5.855547 48 H 7.870259 8.978943 8.987964 7.875642 6.589123 26 27 28 29 30 26 C 0.000000 27 C 1.399412 0.000000 28 C 2.414971 1.389321 0.000000 29 C 2.836497 2.436578 1.389194 0.000000 30 C 2.452805 2.794486 2.387346 1.394147 0.000000 31 C 1.399009 2.384024 2.725882 2.399439 1.387947 32 H 5.673918 5.641549 6.478301 7.270677 7.299093 33 H 3.192858 3.677587 4.095972 4.127753 3.693726 34 H 3.210205 3.631866 5.019546 5.902829 5.656179 35 H 2.781892 4.075124 5.031117 5.079029 4.110479 36 H 7.344805 8.368367 9.653539 10.075253 9.250144 37 H 8.401647 9.216323 10.587036 11.232121 10.583450 38 H 10.118069 10.704448 12.092740 12.922658 12.452118 39 H 8.186350 8.233250 9.521755 10.653156 10.625521 40 H 5.930683 6.173793 7.515494 8.519868 8.352181 41 H 2.151445 1.081526 2.148430 3.409547 3.875879 42 H 3.919782 3.411586 2.150219 1.083521 2.167698 43 H 3.418450 3.877622 3.385378 2.167808 1.083730 44 H 2.752507 3.992858 4.935911 5.004755 4.081823 45 H 3.475623 4.498753 5.727596 6.159336 5.460254 46 H 3.328476 3.691492 4.759125 5.436773 5.195217 47 H 4.017578 4.770066 5.671395 5.961848 5.375902 48 H 2.673632 3.240596 3.963856 4.235520 3.809659 31 32 33 34 35 31 C 0.000000 32 H 6.552729 0.000000 33 H 3.195011 4.169395 0.000000 34 H 4.449839 5.012196 4.977240 0.000000 35 H 2.832517 7.151986 4.821261 3.502902 0.000000 36 H 7.889927 8.816593 8.627765 5.273040 5.219613 37 H 9.203517 8.483317 9.376402 5.690515 6.839401 38 H 11.101269 9.232688 10.999493 7.074183 8.965019 39 H 9.477789 7.435764 9.543178 5.042126 8.102728 40 H 7.155714 6.502480 7.621828 2.782675 5.648072 41 H 3.372869 5.271569 4.209585 3.198221 4.564540 42 H 3.393779 8.054559 4.892068 6.956218 6.085779 43 H 2.138041 8.102360 4.217746 6.574260 4.570848 44 H 2.840902 5.173787 2.706282 3.642651 2.566738 45 H 4.132234 4.608384 3.802527 2.554646 3.026748 46 H 4.217110 7.478756 6.297171 2.721528 3.065254 47 H 4.395067 8.645185 6.878066 3.941716 2.516494 48 H 3.020343 7.938969 5.778259 3.801343 2.478892 36 37 38 39 40 36 H 0.000000 37 H 2.311978 0.000000 38 H 4.716633 2.457431 0.000000 39 H 6.312191 4.962544 4.308986 0.000000 40 H 4.773231 4.304473 4.961863 2.472452 0.000000 41 H 8.278660 8.888175 10.172293 7.396752 5.498877 42 H 11.136159 12.314144 13.993904 11.629418 9.538424 43 H 9.751609 11.223947 13.197757 11.583586 9.265565 44 H 6.087244 7.178372 9.126696 8.330982 6.133495 45 H 4.895406 5.607331 7.415682 6.703792 4.625916 46 H 5.835590 6.919971 8.504914 6.441067 4.107601 47 H 5.382498 6.984342 8.891885 7.593159 5.207745 48 H 6.719742 8.144537 9.964970 8.144210 5.758363 41 42 43 44 45 41 H 0.000000 42 H 4.292951 0.000000 43 H 4.959124 2.528361 0.000000 44 H 4.471497 6.004455 4.566398 0.000000 45 H 4.571021 7.217654 6.113172 1.770305 0.000000 46 H 3.570356 6.389008 6.012824 4.783649 4.443337 47 H 4.970470 6.873310 5.931556 4.922379 4.851238 48 H 3.635483 5.130808 4.483665 4.421551 4.757809 46 47 48 46 H 0.000000 47 H 1.774571 0.000000 48 H 1.773303 1.769565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2271668 0.0714529 0.0646312 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.5295372186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.015692 0.006599 -0.012871 Rot= 1.000000 -0.000417 0.000396 -0.000152 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2680 4. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 3665 730. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43473652 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000071466 0.000421693 -0.000213597 2 9 0.000135244 0.000996207 0.000048020 3 9 -0.000250075 0.000058621 0.000086615 4 8 0.000174808 0.001368923 -0.001698439 5 7 0.000644770 -0.000306298 0.000898161 6 7 -0.000274869 -0.000847712 0.000581293 7 7 -0.000225628 0.000388596 -0.000469450 8 7 -0.000149142 0.000125715 0.000658412 9 7 -0.000096313 0.000183972 -0.000271816 10 6 -0.001780591 0.000100623 -0.001031901 11 6 0.001116721 0.000345776 0.000539466 12 6 0.000752034 -0.000293677 -0.000679093 13 6 -0.000066175 -0.000332892 -0.000185261 14 6 0.000023453 0.000015895 0.000445461 15 6 0.000021676 0.000019763 0.000306813 16 6 -0.000656903 -0.000160620 -0.000236742 17 6 0.000199997 -0.000120111 -0.000427562 18 6 0.000287161 -0.000046577 0.000083017 19 6 0.000190662 -0.000373325 0.000581203 20 6 0.000133973 -0.000005815 -0.000007427 21 6 0.000264859 -0.000093265 -0.000460323 22 6 0.000340334 -0.000093233 -0.000408573 23 6 0.000125961 0.000036530 -0.000025864 24 6 -0.000406533 0.000097062 0.000403108 25 6 -0.000455329 0.000108348 0.000153360 26 6 -0.000219069 -0.000367875 -0.000223865 27 6 -0.000008801 0.000221821 0.000259423 28 6 0.000248578 0.000045553 -0.000157032 29 6 0.000240840 -0.000212633 0.000065625 30 6 -0.000010656 -0.000065924 0.000246687 31 6 0.000096079 0.000109498 -0.000006470 32 1 0.000042381 -0.000009567 0.000010774 33 1 0.000007210 0.000174041 -0.000308315 34 1 0.000129645 -0.001022407 0.001321102 35 1 0.000043269 -0.000376420 0.000183914 36 1 -0.000087009 -0.000089411 0.000169207 37 1 -0.000276007 0.000164398 0.000030057 38 1 0.000099123 -0.000070034 0.000220207 39 1 0.000180333 -0.000068741 0.000055728 40 1 -0.000035384 0.000112377 -0.000249913 41 1 0.000117611 -0.000113883 0.000089279 42 1 0.000074068 0.000046040 -0.000170421 43 1 -0.000204306 0.000120313 -0.000078975 44 1 -0.000454245 0.000545556 -0.000414391 45 1 -0.000023939 -0.000188363 0.000416354 46 1 0.000307591 -0.000209622 -0.000011283 47 1 -0.000368416 -0.000348703 0.000097296 48 1 -0.000020458 0.000009784 -0.000213868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780591 RMS 0.000417670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001589573 RMS 0.000345071 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 4.59D-05 DEPred=-1.02D-04 R=-4.51D-01 Trust test=-4.51D-01 RLast= 1.55D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00218 0.00230 0.00245 0.00636 0.00748 Eigenvalues --- 0.00850 0.01077 0.01127 0.01221 0.01495 Eigenvalues --- 0.01601 0.01619 0.01653 0.01706 0.01738 Eigenvalues --- 0.01922 0.02016 0.02022 0.02086 0.02092 Eigenvalues --- 0.02116 0.02126 0.02129 0.02129 0.02158 Eigenvalues --- 0.02161 0.02163 0.02168 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02226 0.02286 0.02395 Eigenvalues --- 0.02452 0.02490 0.02753 0.04066 0.04242 Eigenvalues --- 0.04730 0.05089 0.05368 0.05517 0.05557 Eigenvalues --- 0.05801 0.06444 0.07319 0.09632 0.12813 Eigenvalues --- 0.15699 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16070 0.16767 Eigenvalues --- 0.17577 0.17858 0.20280 0.21848 0.22064 Eigenvalues --- 0.22354 0.22540 0.23117 0.23557 0.23608 Eigenvalues --- 0.23734 0.24382 0.24478 0.24640 0.24990 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25164 0.25448 0.26646 0.28189 0.28992 Eigenvalues --- 0.29271 0.30497 0.31692 0.32504 0.34260 Eigenvalues --- 0.34387 0.34452 0.34571 0.34687 0.34957 Eigenvalues --- 0.35245 0.35350 0.35380 0.35393 0.35452 Eigenvalues --- 0.35490 0.35589 0.35757 0.35787 0.35917 Eigenvalues --- 0.36048 0.37742 0.40608 0.41131 0.41860 Eigenvalues --- 0.42316 0.42766 0.43713 0.44761 0.44873 Eigenvalues --- 0.45780 0.46054 0.46077 0.46372 0.46448 Eigenvalues --- 0.47221 0.47503 0.47713 0.48321 0.50280 Eigenvalues --- 0.51761 0.52343 0.53466 0.54273 0.58616 Eigenvalues --- 0.60995 0.63911 1.25423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.80002819D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37381 0.50418 0.12201 Iteration 1 RMS(Cart)= 0.03089618 RMS(Int)= 0.00025744 Iteration 2 RMS(Cart)= 0.00046616 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31752 -0.00027 0.00120 -0.00199 -0.00079 3.31673 R2 3.26386 0.00025 0.00057 -0.00042 0.00015 3.26400 R3 2.57920 0.00016 0.00044 -0.00042 0.00002 2.57922 R4 2.55299 -0.00026 -0.00188 0.00229 0.00042 2.55340 R5 2.66803 -0.00002 -0.00090 0.00112 0.00022 2.66825 R6 1.84313 0.00159 0.00155 -0.00078 0.00077 1.84390 R7 2.57410 -0.00087 0.00016 -0.00092 -0.00076 2.57334 R8 2.55438 0.00062 0.00118 -0.00102 0.00015 2.55453 R9 2.74569 -0.00049 -0.00200 0.00220 0.00020 2.74589 R10 2.50338 0.00001 -0.00032 0.00041 0.00010 2.50347 R11 2.57753 -0.00015 -0.00024 0.00017 -0.00007 2.57746 R12 2.50331 -0.00125 -0.00165 0.00129 -0.00036 2.50295 R13 2.46591 0.00028 -0.00066 0.00109 0.00042 2.46634 R14 2.62025 -0.00030 -0.00039 0.00032 -0.00007 2.62017 R15 2.19963 -0.00031 -0.00026 0.00025 -0.00001 2.19962 R16 2.04319 0.00004 0.00036 -0.00045 -0.00010 2.04309 R17 2.04125 0.00028 0.00073 -0.00068 0.00005 2.04130 R18 2.95490 -0.00034 -0.00001 -0.00018 -0.00019 2.95471 R19 2.06012 0.00078 0.00111 -0.00076 0.00034 2.06046 R20 2.05928 0.00045 0.00093 -0.00083 0.00009 2.05937 R21 2.97877 0.00074 -0.00044 0.00210 0.00166 2.98043 R22 2.89492 0.00011 0.00025 -0.00038 -0.00012 2.89480 R23 2.91515 0.00031 0.00038 -0.00009 0.00029 2.91544 R24 2.85541 0.00003 -0.00052 0.00100 0.00048 2.85589 R25 2.06472 -0.00029 0.00059 -0.00094 -0.00036 2.06436 R26 2.06264 0.00037 0.00069 -0.00054 0.00016 2.06280 R27 2.06449 0.00051 0.00114 -0.00091 0.00023 2.06472 R28 2.06340 0.00021 0.00089 -0.00091 -0.00002 2.06338 R29 2.59466 0.00000 0.00014 -0.00024 -0.00010 2.59455 R30 2.03979 0.00020 0.00053 -0.00048 0.00004 2.03983 R31 2.78522 0.00006 -0.00007 0.00021 0.00014 2.78536 R32 2.70643 0.00033 0.00041 -0.00022 0.00019 2.70663 R33 2.65817 -0.00025 -0.00037 0.00027 -0.00010 2.65807 R34 2.65695 -0.00039 -0.00042 0.00023 -0.00019 2.65676 R35 2.62203 0.00037 0.00019 0.00006 0.00025 2.62228 R36 2.04893 0.00031 0.00078 -0.00069 0.00009 2.04902 R37 2.65731 -0.00031 -0.00026 0.00006 -0.00020 2.65711 R38 2.04857 0.00020 0.00059 -0.00056 0.00003 2.04860 R39 2.65496 -0.00018 -0.00024 0.00014 -0.00010 2.65486 R40 2.62432 0.00038 0.00022 0.00003 0.00025 2.62458 R41 2.04881 0.00016 0.00054 -0.00054 0.00000 2.04881 R42 2.04658 0.00025 0.00049 -0.00039 0.00010 2.04668 R43 2.64450 -0.00004 0.00017 -0.00030 -0.00013 2.64438 R44 2.64374 0.00043 0.00000 0.00041 0.00040 2.64415 R45 2.62544 -0.00001 0.00032 -0.00046 -0.00014 2.62530 R46 2.04379 0.00018 0.00026 -0.00012 0.00014 2.04393 R47 2.62520 -0.00018 0.00023 -0.00045 -0.00022 2.62497 R48 2.63456 0.00028 0.00011 0.00009 0.00020 2.63476 R49 2.04756 0.00018 0.00052 -0.00048 0.00003 2.04759 R50 2.62284 0.00002 0.00007 -0.00005 0.00002 2.62286 R51 2.04795 0.00025 0.00057 -0.00047 0.00009 2.04805 A1 1.55884 -0.00011 -0.00078 0.00096 0.00017 1.55901 A2 1.86270 0.00093 0.00184 -0.00066 0.00118 1.86388 A3 1.90851 0.00048 -0.00043 0.00145 0.00103 1.90953 A4 2.10709 -0.00022 -0.00166 0.00170 0.00004 2.10713 A5 2.26714 -0.00026 0.00202 -0.00303 -0.00101 2.26613 A6 1.78859 -0.00118 -0.00041 -0.00158 -0.00199 1.78660 A7 1.78818 -0.00081 -0.00005 -0.00166 -0.00171 1.78647 A8 1.96600 0.00027 0.00004 0.00056 0.00060 1.96660 A9 2.00936 0.00127 0.00060 0.00169 0.00229 2.01165 A10 2.12287 -0.00064 -0.00001 -0.00123 -0.00124 2.12163 A11 2.15092 -0.00063 -0.00058 -0.00047 -0.00105 2.14988 A12 1.93014 0.00023 0.00029 0.00009 0.00038 1.93052 A13 2.14500 0.00009 0.00026 0.00000 0.00025 2.14525 A14 2.20799 -0.00032 -0.00053 -0.00011 -0.00064 2.20735 A15 1.97523 0.00077 0.00000 0.00131 0.00131 1.97654 A16 1.89908 -0.00028 0.00103 -0.00186 -0.00083 1.89824 A17 1.85535 -0.00025 -0.00090 0.00033 -0.00057 1.85478 A18 1.92285 -0.00022 -0.00053 0.00073 0.00020 1.92305 A19 1.91327 -0.00022 0.00057 -0.00125 -0.00068 1.91260 A20 1.89551 0.00019 -0.00019 0.00072 0.00053 1.89604 A21 1.92024 0.00061 0.00115 -0.00153 -0.00038 1.91986 A22 1.92219 -0.00015 -0.00204 0.00378 0.00175 1.92394 A23 1.86922 -0.00063 -0.00002 -0.00258 -0.00261 1.86661 A24 1.90838 -0.00061 -0.00049 0.00056 0.00007 1.90845 A25 1.91618 -0.00054 -0.00096 0.00046 -0.00049 1.91569 A26 1.92741 0.00133 0.00237 -0.00075 0.00162 1.92903 A27 1.94773 0.00021 -0.00018 0.00108 0.00090 1.94864 A28 1.93559 0.00001 -0.00206 0.00422 0.00216 1.93775 A29 1.88106 0.00008 0.00171 -0.00215 -0.00044 1.88062 A30 1.91222 -0.00017 -0.00043 -0.00002 -0.00045 1.91177 A31 1.89820 0.00004 0.00074 -0.00111 -0.00037 1.89783 A32 1.88744 -0.00017 0.00033 -0.00228 -0.00195 1.88550 A33 1.92435 0.00003 -0.00018 0.00028 0.00011 1.92446 A34 1.92536 0.00006 0.00045 -0.00034 0.00010 1.92546 A35 1.93187 0.00006 -0.00009 0.00012 0.00003 1.93191 A36 1.89699 -0.00005 0.00007 -0.00020 -0.00013 1.89686 A37 1.89573 -0.00006 -0.00042 0.00034 -0.00008 1.89566 A38 1.88864 -0.00004 0.00017 -0.00021 -0.00005 1.88859 A39 1.97911 -0.00007 0.00044 -0.00083 -0.00038 1.97873 A40 2.13441 -0.00016 -0.00113 0.00116 0.00005 2.13446 A41 2.16921 0.00023 0.00083 -0.00056 0.00028 2.16949 A42 1.93109 0.00020 0.00035 -0.00013 0.00022 1.93132 A43 2.10512 -0.00007 0.00057 -0.00080 -0.00023 2.10489 A44 2.24667 -0.00013 -0.00090 0.00093 0.00003 2.24671 A45 1.98965 -0.00029 -0.00003 -0.00059 -0.00062 1.98903 A46 2.08746 0.00004 -0.00041 0.00077 0.00036 2.08782 A47 2.20599 0.00026 0.00043 -0.00018 0.00025 2.20624 A48 2.11560 0.00016 0.00076 -0.00080 -0.00004 2.11556 A49 2.09607 0.00001 -0.00018 0.00035 0.00017 2.09624 A50 2.07151 -0.00017 -0.00058 0.00045 -0.00013 2.07138 A51 2.11039 0.00011 0.00031 -0.00023 0.00008 2.11048 A52 2.09802 -0.00016 -0.00053 0.00036 -0.00018 2.09784 A53 2.07463 0.00005 0.00021 -0.00012 0.00009 2.07472 A54 2.09212 0.00016 0.00066 -0.00061 0.00006 2.09218 A55 2.09904 0.00007 0.00041 -0.00030 0.00011 2.09915 A56 2.09199 -0.00023 -0.00108 0.00091 -0.00017 2.09182 A57 2.09530 0.00010 0.00050 -0.00045 0.00005 2.09534 A58 2.09788 0.00025 0.00087 -0.00077 0.00010 2.09798 A59 2.09000 -0.00035 -0.00136 0.00122 -0.00014 2.08986 A60 2.09251 0.00025 0.00100 -0.00090 0.00010 2.09261 A61 2.09209 -0.00025 -0.00111 0.00095 -0.00016 2.09193 A62 2.09858 0.00000 0.00011 -0.00004 0.00007 2.09864 A63 2.10979 0.00001 -0.00004 0.00007 0.00004 2.10983 A64 2.08301 -0.00012 -0.00066 0.00063 -0.00004 2.08297 A65 2.09035 0.00011 0.00071 -0.00071 0.00000 2.09035 A66 2.10532 -0.00108 -0.00034 -0.00135 -0.00168 2.10364 A67 2.13856 0.00109 0.00025 0.00135 0.00160 2.14016 A68 2.03927 -0.00001 0.00003 0.00000 0.00003 2.03931 A69 2.09418 0.00013 0.00052 -0.00050 0.00002 2.09420 A70 2.08951 -0.00009 -0.00022 0.00011 -0.00011 2.08940 A71 2.09949 -0.00005 -0.00030 0.00040 0.00009 2.09959 A72 2.06936 0.00007 0.00079 -0.00090 -0.00011 2.06925 A73 2.07493 -0.00005 0.00006 -0.00014 -0.00007 2.07485 A74 2.13890 -0.00002 -0.00085 0.00104 0.00018 2.13908 A75 2.06166 0.00001 0.00045 -0.00058 -0.00013 2.06153 A76 2.09991 -0.00006 -0.00094 0.00111 0.00017 2.10007 A77 2.12162 0.00005 0.00049 -0.00053 -0.00004 2.12158 A78 2.08021 0.00009 0.00013 0.00000 0.00013 2.08034 A79 2.12151 -0.00002 0.00047 -0.00064 -0.00017 2.12134 A80 2.08147 -0.00007 -0.00060 0.00065 0.00005 2.08151 A81 2.08057 0.00060 0.00062 0.00013 0.00075 2.08133 A82 2.05046 -0.00039 -0.00035 -0.00017 -0.00053 2.04994 A83 2.15214 -0.00021 -0.00027 0.00005 -0.00022 2.15192 A84 3.13714 0.00027 0.00280 0.00014 0.00294 3.14008 A85 3.14570 -0.00015 -0.00268 0.00194 -0.00075 3.14495 D1 0.00418 -0.00018 -0.00367 0.00232 -0.00135 0.00283 D2 3.11464 -0.00007 0.00247 -0.00552 -0.00305 3.11159 D3 0.00335 0.00016 0.00246 -0.00080 0.00166 0.00501 D4 -3.11445 0.00007 0.00169 -0.00097 0.00072 -3.11374 D5 1.22801 0.00017 -0.01942 0.02730 0.00787 1.23588 D6 -0.87687 0.00064 -0.01825 0.02516 0.00691 -0.86996 D7 -2.97334 -0.00051 -0.01994 0.02548 0.00554 -2.96780 D8 0.00147 0.00003 0.00101 -0.00124 -0.00023 0.00124 D9 3.11416 0.00007 -0.00096 0.00260 0.00163 3.11578 D10 -0.00297 -0.00003 -0.00072 0.00070 -0.00002 -0.00299 D11 -3.13381 -0.00004 -0.00214 0.00259 0.00045 -3.13336 D12 -3.11217 -0.00007 0.00159 -0.00371 -0.00213 -3.11430 D13 0.04017 -0.00009 0.00017 -0.00182 -0.00166 0.03852 D14 -1.56690 0.00000 -0.00346 0.00507 0.00161 -1.56529 D15 2.57262 -0.00004 -0.00353 0.00460 0.00107 2.57369 D16 0.53419 0.00001 -0.00335 0.00452 0.00117 0.53536 D17 1.53913 0.00005 -0.00596 0.00990 0.00394 1.54307 D18 -0.60453 0.00002 -0.00603 0.00943 0.00339 -0.60113 D19 -2.64296 0.00007 -0.00585 0.00935 0.00350 -2.63946 D20 0.00045 -0.00003 -0.00101 0.00143 0.00042 0.00087 D21 3.13364 0.00001 -0.00028 0.00052 0.00024 3.13388 D22 -0.00216 0.00001 0.00060 -0.00104 -0.00043 -0.00259 D23 -3.13520 -0.00002 -0.00015 -0.00010 -0.00025 -3.13545 D24 0.00299 0.00001 0.00010 0.00016 0.00025 0.00325 D25 3.13336 0.00002 0.00158 -0.00182 -0.00024 3.13312 D26 -0.01053 0.00015 0.00383 -0.00318 0.00064 -0.00988 D27 -3.12027 0.00004 -0.00242 0.00481 0.00239 -3.11788 D28 0.01337 -0.00003 -0.00190 0.00258 0.00068 0.01405 D29 -3.14067 -0.00005 -0.00215 0.00201 -0.00014 -3.14080 D30 0.92346 -0.00023 -0.01179 0.00364 -0.00814 0.91532 D31 3.03664 -0.00042 -0.01389 0.00771 -0.00618 3.03047 D32 -1.12947 0.00050 -0.01187 0.00743 -0.00444 -1.13391 D33 3.05388 -0.00023 -0.01084 0.00269 -0.00815 3.04573 D34 -1.11612 -0.00041 -0.01295 0.00676 -0.00619 -1.12231 D35 1.00095 0.00050 -0.01093 0.00648 -0.00445 0.99650 D36 -1.14434 -0.00026 -0.01104 0.00325 -0.00780 -1.15214 D37 0.96884 -0.00045 -0.01315 0.00731 -0.00583 0.96301 D38 3.08591 0.00047 -0.01113 0.00703 -0.00410 3.08182 D39 -1.06815 0.00042 0.01535 0.00434 0.01968 -1.04847 D40 1.06911 0.00035 0.01320 0.00808 0.02128 1.09039 D41 3.13200 0.00019 0.01346 0.00642 0.01988 -3.13131 D42 3.10304 0.00014 0.01551 0.00349 0.01901 3.12205 D43 -1.04288 0.00008 0.01337 0.00724 0.02061 -1.02227 D44 1.02000 -0.00008 0.01363 0.00558 0.01921 1.03921 D45 0.99279 0.00037 0.01551 0.00303 0.01854 1.01133 D46 3.13004 0.00030 0.01337 0.00678 0.02015 -3.13299 D47 -1.09025 0.00014 0.01363 0.00512 0.01875 -1.07150 D48 -0.04843 0.00049 0.02467 0.01093 0.03560 -0.01283 D49 3.10174 0.00087 0.03022 0.01076 0.04098 -3.14047 D50 2.03602 0.00055 0.02550 0.00784 0.03335 2.06936 D51 -1.09700 0.00093 0.03106 0.00766 0.03872 -1.05827 D52 -2.14156 0.00029 0.02579 0.00835 0.03415 -2.10741 D53 1.00861 0.00067 0.03135 0.00818 0.03953 1.04814 D54 1.01152 -0.00011 -0.00369 0.00144 -0.00225 1.00927 D55 3.10689 -0.00011 -0.00343 0.00116 -0.00227 3.10462 D56 -1.08649 -0.00009 -0.00300 0.00075 -0.00225 -1.08873 D57 -1.13909 -0.00014 -0.00064 -0.00466 -0.00531 -1.14439 D58 0.95629 -0.00015 -0.00038 -0.00495 -0.00533 0.95096 D59 3.04610 -0.00012 0.00005 -0.00536 -0.00530 3.04079 D60 3.08438 0.00015 -0.00123 -0.00126 -0.00249 3.08189 D61 -1.10343 0.00014 -0.00097 -0.00155 -0.00251 -1.10595 D62 0.98637 0.00016 -0.00053 -0.00195 -0.00248 0.98389 D63 2.37569 -0.00010 0.00051 -0.00406 -0.00355 2.37214 D64 -0.80049 0.00002 0.00732 -0.01277 -0.00545 -0.80594 D65 -1.74974 0.00005 -0.00142 0.00018 -0.00124 -1.75098 D66 1.35727 0.00017 0.00539 -0.00854 -0.00315 1.35413 D67 0.31668 -0.00010 -0.00058 -0.00249 -0.00307 0.31361 D68 -2.85950 0.00002 0.00623 -0.01120 -0.00497 -2.86447 D69 -0.00992 -0.00011 -0.00092 -0.00077 -0.00168 -0.01160 D70 -3.13807 -0.00008 -0.00064 -0.00016 -0.00080 -3.13887 D71 3.10543 -0.00001 -0.00004 -0.00061 -0.00064 3.10478 D72 -0.02272 0.00002 0.00024 0.00000 0.00024 -0.02249 D73 2.88071 0.00001 0.00302 -0.00384 -0.00082 2.87989 D74 -0.26366 0.00001 0.00264 -0.00345 -0.00081 -0.26447 D75 -0.27501 -0.00002 0.00273 -0.00449 -0.00175 -0.27676 D76 2.86380 -0.00002 0.00235 -0.00409 -0.00174 2.86206 D77 3.12858 0.00000 -0.00070 0.00081 0.00011 3.12870 D78 -0.03123 -0.00002 -0.00114 0.00114 0.00000 -0.03123 D79 -0.01027 0.00000 -0.00032 0.00042 0.00010 -0.01017 D80 3.11310 -0.00001 -0.00077 0.00075 -0.00002 3.11309 D81 -3.13162 0.00001 0.00079 -0.00090 -0.00011 -3.13173 D82 0.00100 0.00003 0.00160 -0.00156 0.00004 0.00104 D83 0.00726 0.00000 0.00042 -0.00052 -0.00010 0.00716 D84 3.13988 0.00003 0.00123 -0.00118 0.00006 3.13993 D85 0.00609 0.00000 -0.00013 0.00011 -0.00002 0.00608 D86 3.13862 -0.00001 -0.00011 0.00000 -0.00011 3.13851 D87 -3.11751 0.00001 0.00032 -0.00022 0.00010 -3.11742 D88 0.01502 0.00001 0.00034 -0.00033 0.00001 0.01502 D89 3.14016 0.00000 0.00059 -0.00077 -0.00018 3.13998 D90 0.00122 0.00001 0.00049 -0.00056 -0.00007 0.00115 D91 0.00759 0.00001 0.00057 -0.00066 -0.00009 0.00750 D92 -3.13135 0.00001 0.00047 -0.00044 0.00002 -3.13132 D93 3.14007 0.00000 -0.00049 0.00068 0.00019 3.14026 D94 0.00200 -0.00002 -0.00088 0.00088 0.00000 0.00201 D95 -0.00418 -0.00001 -0.00039 0.00046 0.00007 -0.00411 D96 3.14094 -0.00002 -0.00078 0.00067 -0.00011 3.14083 D97 -0.00013 0.00000 -0.00006 0.00008 0.00001 -0.00012 D98 -3.13272 -0.00002 -0.00088 0.00074 -0.00014 -3.13286 D99 3.13792 0.00001 0.00032 -0.00012 0.00020 3.13812 D100 0.00534 -0.00001 -0.00049 0.00053 0.00004 0.00538 D101 -3.13006 0.00008 0.00192 -0.00022 0.00169 -3.12836 D102 0.00872 0.00019 0.00171 0.00137 0.00308 0.01179 D103 0.00343 -0.00028 -0.00333 -0.00005 -0.00337 0.00005 D104 -3.14098 -0.00016 -0.00354 0.00154 -0.00199 3.14021 D105 -0.01366 0.00037 0.00107 0.00149 0.00256 -0.01110 D106 3.13003 -0.00012 -0.00251 0.00055 -0.00196 3.12807 D107 3.13620 0.00074 0.00643 0.00133 0.00776 -3.13922 D108 -0.00329 0.00024 0.00285 0.00039 0.00324 -0.00005 D109 3.14033 0.00012 0.00143 -0.00012 0.00131 -3.14155 D110 -0.00133 0.00011 0.00161 -0.00038 0.00123 -0.00010 D111 0.00157 0.00000 0.00165 -0.00173 -0.00008 0.00149 D112 -3.14009 0.00000 0.00182 -0.00198 -0.00016 -3.14025 D113 3.14038 0.00010 0.00100 0.00021 0.00121 3.14159 D114 0.00009 -0.00006 -0.00059 0.00009 -0.00050 -0.00041 D115 -0.00115 0.00010 0.00082 0.00047 0.00129 0.00014 D116 -3.14144 -0.00005 -0.00077 0.00035 -0.00042 3.14133 D117 0.00136 -0.00014 -0.00136 -0.00013 -0.00149 -0.00013 D118 -3.13815 -0.00024 -0.00211 -0.00056 -0.00267 -3.14082 D119 -3.14155 0.00002 0.00025 -0.00001 0.00024 -3.14132 D120 0.00212 -0.00009 -0.00050 -0.00044 -0.00094 0.00118 D121 -3.13863 -0.00053 -0.00403 -0.00123 -0.00526 3.13930 D122 0.00090 -0.00004 -0.00050 -0.00030 -0.00081 0.00009 D123 0.00093 -0.00043 -0.00330 -0.00081 -0.00410 -0.00317 D124 3.14046 0.00006 0.00023 0.00012 0.00035 3.14080 Item Value Threshold Converged? Maximum Force 0.001590 0.000002 NO RMS Force 0.000345 0.000001 NO Maximum Displacement 0.171368 0.000006 NO RMS Displacement 0.030926 0.000004 NO Predicted change in Energy=-1.170682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980427 7.946413 6.686165 2 9 0 -2.013196 10.820928 2.800681 3 9 0 2.351522 9.387724 -0.116049 4 8 0 1.110888 8.425911 4.431184 5 7 0 1.135895 11.222378 5.084677 6 7 0 2.152509 10.944107 5.946904 7 7 0 2.719746 12.662296 4.574502 8 7 0 -0.483451 7.368831 6.504870 9 7 0 3.749696 4.201860 12.043493 10 6 0 3.071555 11.832147 5.597928 11 6 0 1.497992 12.245209 4.278409 12 6 0 -0.088622 10.440328 5.103390 13 6 0 -0.040659 9.195934 4.157913 14 6 0 -1.340282 8.327975 4.370310 15 6 0 -1.360946 7.097136 3.440366 16 6 0 -1.462516 7.877497 5.807696 17 6 0 -2.195764 7.246074 8.056265 18 6 0 -0.869974 7.011262 7.787534 19 6 0 2.970608 4.682106 11.324286 20 6 0 0.118142 6.421151 8.708363 21 6 0 -0.133877 6.333532 10.089415 22 6 0 0.794274 5.763002 10.948834 23 6 0 2.008985 5.269951 10.440455 24 6 0 2.276025 5.359522 9.064086 25 6 0 1.338339 5.929329 8.212610 26 6 0 0.065487 9.656400 2.700756 27 6 0 1.175226 9.306113 1.923619 28 6 0 1.267477 9.743003 0.608087 29 6 0 0.289960 10.528836 0.011044 30 6 0 -0.821820 10.886088 0.772793 31 6 0 -0.911255 10.448148 2.086808 32 1 0 4.025389 11.888005 6.103874 33 1 0 0.849065 12.648932 3.515027 34 1 0 0.967689 8.002700 5.298639 35 1 0 -2.202639 8.957308 4.138689 36 1 0 -2.750485 7.031663 8.957090 37 1 0 -1.055390 6.729044 10.501814 38 1 0 0.590393 5.703482 12.011895 39 1 0 3.212332 4.980608 8.670126 40 1 0 1.542919 5.989947 7.150779 41 1 0 1.958922 8.696244 2.352271 42 1 0 0.399044 10.849652 -1.018147 43 1 0 -1.617678 11.496762 0.362590 44 1 0 -0.922483 11.087868 4.830944 45 1 0 -0.225180 10.111476 6.133348 46 1 0 -0.475950 6.480827 3.609223 47 1 0 -2.250430 6.492093 3.631456 48 1 0 -1.376420 7.405206 2.392948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929032 0.000000 3 F 8.762258 5.441704 0.000000 4 O 4.696138 4.260815 4.810570 0.000000 5 N 5.499165 3.910827 5.647234 2.871917 0.000000 6 N 5.989967 5.221780 6.262694 3.118284 1.361754 7 N 7.693545 5.379387 5.732336 4.533864 2.200506 8 N 2.569311 5.289434 7.479944 2.821260 4.414641 9 N 9.381748 12.745688 13.292950 9.096877 10.224713 10 C 7.273904 5.890827 6.256452 4.099751 2.093329 11 C 6.658316 4.067025 5.310837 3.841904 1.351801 12 C 4.133681 3.025113 5.857031 2.438967 1.453064 13 C 4.073769 2.893715 4.901639 1.411975 2.519850 14 C 2.863363 3.021815 5.905920 2.453881 3.875480 15 C 3.725480 3.834222 5.628258 2.976125 5.094663 16 C 1.755138 4.243722 7.205444 2.969503 4.296828 17 C 1.727236 6.358780 9.594331 5.046501 5.978401 18 C 2.557642 6.378810 8.859584 4.146099 5.390960 19 C 8.220869 11.626491 12.385773 8.061607 9.223560 20 C 4.002104 7.668204 9.573860 4.826890 6.100713 21 C 4.720842 8.763231 10.938774 6.159795 7.110594 22 C 6.098032 9.992842 11.747138 7.047772 8.019341 23 C 6.793554 10.264377 11.336365 6.846751 8.054690 24 C 6.322721 9.351718 10.025318 5.676625 7.176955 25 C 5.005037 8.028044 9.074888 4.536941 6.151529 26 C 5.299541 2.384750 3.637654 2.366716 3.046496 27 C 6.465298 3.637298 2.355966 2.658341 3.696742 28 C 7.629905 4.090501 1.351203 4.046642 4.716537 29 C 7.869026 3.629314 2.359730 4.963250 5.190217 30 C 6.947607 2.352860 3.620115 4.813694 4.747429 31 C 5.629763 1.364864 4.077105 3.697918 3.711802 32 H 8.059569 6.965216 6.909463 4.824760 3.135442 33 H 6.843596 3.470508 5.106620 4.329181 2.140357 34 H 4.185214 4.802903 5.757788 0.975752 3.231161 35 H 2.848946 2.302007 6.247274 3.368589 4.143820 36 H 2.459012 7.266601 10.672551 6.110479 6.903740 37 H 4.443752 8.773162 11.463623 6.665184 7.371375 38 H 6.793003 10.854188 12.796962 8.071538 8.873677 39 H 7.147193 9.791111 9.867144 5.852761 7.491777 40 H 4.950180 7.409972 8.062600 3.676516 5.640282 41 H 6.613777 4.526928 2.593238 2.261442 3.811137 42 H 8.899777 4.516987 2.600612 6.006367 6.158436 43 H 7.379001 2.560756 4.520142 5.781752 5.473167 44 H 4.188761 2.320103 6.171088 3.373488 2.078315 45 H 3.547462 3.847985 6.798395 2.742913 2.046055 46 H 4.229411 4.674756 5.506568 2.641406 5.220854 47 H 3.461096 4.414214 6.603517 3.959504 5.996219 48 H 4.614917 3.498412 4.911516 3.373862 5.303577 6 7 8 9 10 6 N 0.000000 7 N 2.270995 0.000000 8 N 4.476853 6.481324 0.000000 9 N 9.229155 11.332501 7.656734 0.000000 10 C 1.324781 1.363935 5.777699 10.011316 0.000000 11 C 2.214754 1.324505 5.715095 11.404480 2.094720 12 C 2.447035 3.619916 3.399137 10.090401 3.488331 13 C 3.326648 4.450735 3.007088 10.074222 4.325407 14 C 4.639977 5.942378 2.492081 10.090116 5.766332 15 C 5.781547 6.993519 3.199219 10.417057 6.835384 16 C 4.742561 6.473514 1.305129 8.919788 6.020055 17 C 6.085420 8.100640 2.313852 7.779057 7.404063 18 C 5.290613 7.425890 1.386536 6.880936 6.600830 19 C 8.294467 10.454949 6.509669 1.163990 9.161029 20 C 5.676393 7.925215 2.472932 5.407081 6.904805 21 C 6.606463 8.866266 3.747400 4.841960 7.789930 22 C 7.328571 9.588524 4.894903 3.517096 8.405517 23 C 7.239382 9.463686 5.109439 2.596271 8.224448 24 C 6.396849 8.583925 4.266335 3.519766 7.385256 25 C 5.562759 7.776693 2.882266 4.845045 6.684598 26 C 4.068332 4.426220 4.472761 11.428566 4.707858 27 C 4.452519 4.547162 5.243294 11.622957 4.845354 28 C 5.543365 5.134569 6.593518 12.947361 5.702432 29 C 6.235060 5.592911 7.263165 14.027837 6.375670 30 C 5.968368 5.490955 6.733669 13.878268 6.271788 31 C 4.953077 4.926991 5.402267 12.644214 5.486912 32 H 2.103155 2.154811 6.396356 9.717608 1.081157 33 H 3.243366 2.149910 6.212426 12.349146 3.153582 34 H 3.236653 5.030498 1.990626 8.226725 4.379554 35 H 5.117062 6.176304 3.328315 10.978638 6.181521 36 H 6.957570 8.990802 3.356562 7.732142 8.259828 37 H 6.986028 9.197182 4.088032 5.643783 8.192768 38 H 8.166301 10.405481 5.852679 3.498152 9.211714 39 H 6.640970 8.719237 4.904156 3.503543 7.510113 40 H 5.134649 7.248611 2.534698 5.657364 6.235333 41 H 4.244025 4.609417 4.997128 10.831719 4.648239 42 H 7.183001 6.320527 8.336108 15.034176 7.202782 43 H 6.760496 6.157266 7.486915 14.780656 7.036346 44 H 3.274386 3.976231 4.101953 11.012140 4.134556 45 H 2.526152 4.196340 2.779718 9.254891 3.757107 46 H 5.682818 7.025296 3.028759 9.704983 6.721337 47 H 6.675897 7.978934 3.485311 10.583433 7.791452 48 H 6.132517 7.012470 4.207924 11.387340 7.046573 11 12 13 14 15 11 C 0.000000 12 C 2.540775 0.000000 13 C 3.417608 1.563567 0.000000 14 C 4.838282 2.562439 1.577176 0.000000 15 C 5.947982 3.944792 2.581275 1.542785 0.000000 16 C 5.493655 2.991945 2.545926 1.511274 2.494700 17 C 7.273746 4.833506 4.862466 3.935559 4.693146 18 C 6.731673 4.424210 4.316793 3.692201 4.375648 19 C 10.440954 9.011968 8.988842 8.957339 9.314018 20 C 7.446350 5.402996 5.332095 4.957992 5.513297 21 C 8.448593 6.459742 6.586710 6.175871 6.804311 22 C 9.327851 7.538308 7.654981 7.376476 7.924769 23 C 9.321274 7.721206 7.686659 7.577319 7.980995 24 C 8.421445 6.862453 6.644970 6.627287 6.919038 25 C 7.442699 5.661499 5.386363 5.262298 5.605731 26 C 3.353057 2.531983 1.531862 2.555056 3.021848 27 C 3.779880 3.604815 2.546092 3.642915 3.689481 28 C 4.448082 4.746894 3.822534 4.791349 4.683056 29 C 4.755594 5.107165 4.368347 5.148269 5.124676 30 C 4.417927 4.414787 3.863401 4.444645 4.665057 31 C 3.719814 3.126748 2.572052 3.145406 3.641925 32 H 3.138097 4.474575 5.250405 6.668544 7.685005 33 H 1.080208 2.877514 3.623273 4.918884 5.975965 34 H 4.395563 2.663821 1.934381 2.508850 3.113802 35 H 4.952220 2.756639 2.175193 1.092414 2.157856 36 H 8.192721 5.792712 5.921091 4.970679 5.689406 37 H 8.699346 6.622029 6.881883 6.342956 7.077634 38 H 10.169795 8.403940 8.618613 8.307183 8.900624 39 H 8.660287 7.309339 6.979326 7.100674 7.262572 40 H 6.883374 5.163295 4.662974 4.637913 4.839986 41 H 4.064187 3.847456 2.740138 3.884952 3.842216 42 H 5.586481 6.154557 5.451579 6.198353 6.087469 43 H 5.059764 5.092077 4.710125 5.116638 5.375437 44 H 2.739239 1.090348 2.193170 2.829090 4.248752 45 H 3.311033 1.089774 2.185088 2.744564 4.198614 46 H 6.129629 4.249729 2.803987 2.176758 1.091589 47 H 6.896924 4.735880 3.531430 2.178241 1.092600 48 H 5.936568 4.268124 2.847115 2.182377 1.091894 16 17 18 19 20 16 C 0.000000 17 C 2.447940 0.000000 18 C 2.240810 1.372979 0.000000 19 C 7.765042 6.629125 5.716962 0.000000 20 C 3.610165 2.541632 1.473951 4.243100 0.000000 21 C 4.741543 3.036085 2.509943 3.726921 1.406590 22 C 5.999624 4.416649 3.784401 2.458807 2.431054 23 C 6.349258 5.222006 4.284689 1.432284 2.810817 24 C 5.560662 4.956983 3.775598 2.459643 2.431061 25 C 4.174177 3.774671 2.495579 3.728592 1.405895 26 C 3.892604 6.293203 5.809230 10.370564 6.823558 27 C 4.907614 7.294976 6.620777 10.629082 7.448032 28 C 6.161891 8.585106 7.973428 11.972897 8.830070 29 C 6.610744 9.037750 8.613511 13.013822 9.620080 30 C 5.900200 8.257505 8.013937 12.814286 9.153822 31 C 4.556001 6.894756 6.656739 11.560584 7.818015 32 H 6.803602 8.003880 7.112096 8.960482 7.206693 33 H 5.776360 7.686658 7.279611 11.355871 8.141882 34 H 2.486104 4.264320 3.248778 7.165644 3.853472 35 H 2.121169 4.275017 4.344786 9.832225 5.718395 36 H 3.506135 1.079432 2.214632 6.622306 2.943401 37 H 4.849685 2.747451 2.735204 4.590760 2.165281 38 H 6.887152 5.078314 4.657057 2.679821 3.413414 39 H 6.199974 5.895478 4.644109 2.681810 3.413303 40 H 3.794649 4.046667 2.696405 4.600750 2.154529 41 H 4.931181 7.204162 6.354833 9.880985 6.997458 42 H 7.674063 10.102661 9.689358 14.035214 10.690908 43 H 6.540056 8.808812 8.706812 13.698566 9.921030 44 H 3.398848 5.175261 5.036159 9.917331 6.155934 45 H 2.574434 3.973832 3.572592 8.163147 4.512989 46 H 2.785190 4.829031 4.230237 8.639234 5.133979 47 H 2.697438 4.488920 4.410009 9.471797 5.602692 48 H 3.448329 5.724492 5.432609 10.299551 6.564035 21 22 23 24 25 21 C 0.000000 22 C 1.387648 0.000000 23 C 2.417910 1.406084 0.000000 24 C 2.794212 2.431184 1.404893 0.000000 25 C 2.419338 2.794744 2.418231 1.388866 0.000000 26 C 8.103918 9.149889 9.106100 7.990095 6.774344 27 C 8.788072 9.703260 9.461620 8.232473 7.140075 28 C 10.172701 11.090327 10.827441 9.577891 8.507519 29 C 10.924915 11.941639 11.806080 10.612438 9.461513 30 C 10.392232 11.506936 11.533349 10.434803 9.197098 31 C 9.031949 10.168329 10.253046 9.205177 7.937622 32 H 8.002262 8.451591 8.165198 7.378633 6.868247 33 H 9.169135 10.133139 10.186085 9.271665 8.213388 34 H 5.191446 6.080380 5.915276 4.782963 3.595480 35 H 6.824597 8.097107 8.428917 7.567168 6.189023 36 H 2.935334 4.259326 5.287396 5.298425 4.299752 37 H 1.084293 2.134085 3.394571 3.878271 3.407336 38 H 2.148827 1.084071 2.160967 3.413099 3.878788 39 H 3.878389 3.413452 2.160053 1.084182 2.149708 40 H 3.400776 3.877782 3.399644 2.143741 1.083057 41 H 8.356172 9.157576 8.784117 7.502182 6.510339 42 H 12.002386 13.009183 12.846188 11.632541 10.502320 43 H 11.111784 12.278521 12.389077 11.337667 10.067629 44 H 7.132821 8.290357 8.596993 7.807938 6.569437 45 H 5.470984 6.567908 6.854417 6.117706 4.925269 46 H 6.490886 7.483223 7.369319 6.211782 4.978651 47 H 6.797807 7.959008 8.123959 7.161354 5.846618 48 H 7.869435 8.978415 8.987917 7.875867 6.589127 26 27 28 29 30 26 C 0.000000 27 C 1.399343 0.000000 28 C 2.414858 1.389247 0.000000 29 C 2.836561 2.436532 1.389076 0.000000 30 C 2.452853 2.794443 2.387244 1.394254 0.000000 31 C 1.399222 2.384172 2.725934 2.399629 1.387957 32 H 5.678212 5.680152 6.512356 7.274843 7.274592 33 H 3.198794 3.716638 4.131561 4.133437 3.663239 34 H 3.209001 3.623909 5.011965 5.899096 5.656814 35 H 2.775027 4.054401 5.012401 5.071509 4.117780 36 H 7.345792 8.369829 9.654078 10.075031 9.249814 37 H 8.407276 9.230513 10.600259 11.238534 10.582506 38 H 10.129087 10.728201 12.117054 12.938111 12.456772 39 H 8.209692 8.268926 9.563437 10.691248 10.654433 40 H 5.952175 6.201239 7.547722 8.552616 8.381104 41 H 2.151380 1.081602 2.148483 3.409570 3.875912 42 H 3.919866 3.411592 2.150229 1.083539 2.167788 43 H 3.418625 3.877637 3.385271 2.167845 1.083780 44 H 2.750070 4.003444 4.943390 5.001396 4.064411 45 H 3.474805 4.509054 5.735181 6.158098 5.448996 46 H 3.347048 3.681017 4.763207 5.469907 5.250836 47 H 4.030200 4.750846 5.664348 5.988009 5.433238 48 H 2.691043 3.216304 3.954897 4.267007 3.879307 31 32 33 34 35 31 C 0.000000 32 H 6.525371 0.000000 33 H 3.159429 4.167754 0.000000 34 H 4.452696 5.009344 4.978234 0.000000 35 H 2.846136 7.158160 4.830107 3.508239 0.000000 36 H 7.890241 8.811206 8.609676 5.305845 5.217780 37 H 9.201351 8.471781 9.353461 5.726089 6.838911 38 H 11.102890 9.216953 10.977384 7.106094 8.965254 39 H 9.499370 7.413423 9.537467 5.053552 8.103701 40 H 7.179299 6.484269 7.618544 2.795083 5.648639 41 H 3.373063 5.341549 4.267028 3.185063 4.536302 42 H 3.393941 8.059264 4.897917 6.951998 6.078049 43 H 2.138119 8.059753 4.165354 6.577018 4.588020 44 H 2.817739 5.171267 2.703135 3.648253 2.580175 45 H 4.118075 4.606980 3.801091 2.562540 3.036628 46 H 4.271635 7.464778 6.309521 2.693384 3.065085 47 H 4.453055 8.637975 6.893990 3.926541 2.517311 48 H 3.093476 7.940151 5.805903 3.780858 2.477755 36 37 38 39 40 36 H 0.000000 37 H 2.313244 0.000000 38 H 4.717771 2.457788 0.000000 39 H 6.312239 4.962415 4.308658 0.000000 40 H 4.772971 4.304290 4.961836 2.472674 0.000000 41 H 8.280880 8.909041 10.204794 7.435877 5.524743 42 H 11.135615 12.320889 14.010770 11.671456 9.573742 43 H 9.751194 11.218341 13.196362 11.610530 9.294832 44 H 6.067905 7.153726 9.102003 8.314724 6.119530 45 H 4.882205 5.586913 7.392759 6.676641 4.598733 46 H 5.837518 6.921357 8.505660 6.439474 4.106023 47 H 5.376204 6.977542 8.883915 7.583835 5.198778 48 H 6.716811 8.143340 9.964355 8.144832 5.758686 41 42 43 44 45 41 H 0.000000 42 H 4.293030 0.000000 43 H 4.959214 2.528311 0.000000 44 H 4.490676 6.001253 4.540559 0.000000 45 H 4.590177 7.216540 6.095877 1.770827 0.000000 46 H 3.523720 6.423768 6.083072 4.787151 4.428962 47 H 4.920695 6.901220 6.011038 4.931872 4.843659 48 H 3.576722 5.162562 4.573990 4.439806 4.758135 46 47 48 46 H 0.000000 47 H 1.774655 0.000000 48 H 1.773315 1.769625 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2281128 0.0712521 0.0645748 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6831955854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= -0.024960 -0.000154 0.005364 Rot= 1.000000 0.000191 -0.000360 0.000478 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3694. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3631 3464. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3694. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2226 1164. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43483900 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000141656 0.000333220 -0.000107531 2 9 -0.000202941 0.000058925 0.000087891 3 9 -0.000341138 0.000110798 0.000162183 4 8 -0.000372191 0.000147217 -0.000187484 5 7 -0.000133971 -0.000548818 0.000393355 6 7 -0.000039000 -0.000256083 0.000019496 7 7 -0.000297478 -0.000106880 -0.000136601 8 7 0.000249674 0.000195622 -0.000261515 9 7 -0.000173095 0.000175376 -0.000187532 10 6 -0.000673246 0.000172864 -0.000375347 11 6 0.000720378 0.000317740 0.000386801 12 6 0.000519199 -0.000064087 -0.000161811 13 6 -0.000069659 0.000152339 -0.000075447 14 6 0.000288321 0.000166609 0.000204411 15 6 0.000127379 0.000167927 0.000247031 16 6 -0.000107604 -0.000435289 0.000123256 17 6 0.000055528 0.000033990 -0.000284216 18 6 0.000260832 -0.000058447 -0.000259830 19 6 0.000306869 -0.000337364 0.000357855 20 6 0.000084124 0.000004566 -0.000010291 21 6 0.000261179 -0.000101438 -0.000349896 22 6 0.000221190 -0.000038603 -0.000420380 23 6 0.000082061 0.000017885 0.000088349 24 6 -0.000413112 0.000121350 0.000294268 25 6 -0.000316162 0.000050726 0.000149096 26 6 -0.000232159 -0.000146380 -0.000175257 27 6 -0.000078048 -0.000018842 -0.000062787 28 6 0.000393248 -0.000080276 -0.000277069 29 6 0.000110874 -0.000111317 0.000100996 30 6 0.000066820 -0.000098236 0.000144759 31 6 0.000110241 -0.000002074 -0.000008695 32 1 0.000123631 0.000018398 0.000046619 33 1 -0.000033037 0.000132931 -0.000270375 34 1 0.000106003 -0.000275052 0.000922003 35 1 -0.000177548 0.000238877 -0.000138930 36 1 -0.000079897 -0.000057475 0.000177759 37 1 -0.000249469 0.000155389 0.000030936 38 1 0.000074732 -0.000057603 0.000208344 39 1 0.000174082 -0.000068692 0.000036626 40 1 -0.000037176 0.000112369 -0.000195100 41 1 0.000081771 0.000027722 0.000030109 42 1 0.000069789 0.000033338 -0.000159898 43 1 -0.000179711 0.000111695 -0.000043858 44 1 -0.000160791 0.000252967 -0.000155411 45 1 0.000054117 -0.000118672 0.000302617 46 1 0.000208960 -0.000193344 -0.000019513 47 1 -0.000305724 -0.000254788 0.000089060 48 1 0.000063813 0.000118919 -0.000279046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922003 RMS 0.000229613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000997911 RMS 0.000189105 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (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= -1.02D-04 DEPred=-1.17D-04 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.5227D-01 3.3960D-01 Trust test= 8.75D-01 RLast= 1.13D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00215 0.00232 0.00262 0.00599 0.00825 Eigenvalues --- 0.00928 0.01101 0.01211 0.01259 0.01517 Eigenvalues --- 0.01610 0.01619 0.01660 0.01701 0.01738 Eigenvalues --- 0.01923 0.02019 0.02022 0.02086 0.02093 Eigenvalues --- 0.02116 0.02126 0.02129 0.02130 0.02159 Eigenvalues --- 0.02161 0.02168 0.02174 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02226 0.02290 0.02401 Eigenvalues --- 0.02455 0.02490 0.02768 0.04165 0.04316 Eigenvalues --- 0.04828 0.05068 0.05377 0.05522 0.05556 Eigenvalues --- 0.05811 0.06719 0.07702 0.09645 0.12786 Eigenvalues --- 0.15794 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16204 0.16871 Eigenvalues --- 0.17684 0.18584 0.20213 0.21624 0.22020 Eigenvalues --- 0.22350 0.22533 0.23061 0.23547 0.23639 Eigenvalues --- 0.23760 0.24318 0.24595 0.24740 0.24997 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25133 Eigenvalues --- 0.25344 0.26017 0.26619 0.28240 0.29041 Eigenvalues --- 0.29219 0.30436 0.32119 0.34256 0.34390 Eigenvalues --- 0.34458 0.34574 0.34644 0.34879 0.35195 Eigenvalues --- 0.35346 0.35382 0.35395 0.35450 0.35492 Eigenvalues --- 0.35559 0.35689 0.35777 0.35891 0.36011 Eigenvalues --- 0.37309 0.38760 0.40666 0.41175 0.41860 Eigenvalues --- 0.42318 0.42804 0.43737 0.44760 0.44961 Eigenvalues --- 0.45924 0.46077 0.46171 0.46418 0.46512 Eigenvalues --- 0.47217 0.47508 0.47687 0.48940 0.50388 Eigenvalues --- 0.51814 0.52602 0.53171 0.54836 0.58597 Eigenvalues --- 0.61602 0.63629 1.25576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.67706230D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.59147 0.12462 0.18739 0.09652 Iteration 1 RMS(Cart)= 0.03304629 RMS(Int)= 0.00012604 Iteration 2 RMS(Cart)= 0.00031827 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31673 -0.00011 0.00091 -0.00178 -0.00087 3.31586 R2 3.26400 0.00015 0.00026 -0.00005 0.00022 3.26422 R3 2.57922 0.00023 0.00024 -0.00010 0.00014 2.57936 R4 2.55340 -0.00039 -0.00116 0.00141 0.00025 2.55366 R5 2.66825 -0.00001 -0.00057 0.00089 0.00031 2.66856 R6 1.84390 0.00092 0.00058 0.00039 0.00097 1.84487 R7 2.57334 -0.00029 0.00033 -0.00099 -0.00066 2.57268 R8 2.55453 0.00039 0.00060 -0.00039 0.00020 2.55474 R9 2.74589 -0.00043 -0.00114 0.00109 -0.00005 2.74584 R10 2.50347 0.00000 -0.00021 0.00033 0.00012 2.50360 R11 2.57746 -0.00020 -0.00011 -0.00011 -0.00022 2.57725 R12 2.50295 -0.00066 -0.00078 0.00042 -0.00037 2.50258 R13 2.46634 -0.00023 -0.00050 0.00064 0.00014 2.46648 R14 2.62017 -0.00036 -0.00018 -0.00020 -0.00037 2.61980 R15 2.19962 -0.00030 -0.00014 0.00006 -0.00008 2.19954 R16 2.04309 0.00013 0.00022 -0.00014 0.00008 2.04317 R17 2.04130 0.00026 0.00037 -0.00012 0.00025 2.04155 R18 2.95471 -0.00013 0.00013 -0.00051 -0.00039 2.95433 R19 2.06046 0.00031 0.00044 -0.00003 0.00041 2.06087 R20 2.05937 0.00031 0.00044 -0.00011 0.00033 2.05971 R21 2.98043 -0.00061 -0.00073 0.00025 -0.00048 2.97995 R22 2.89480 0.00014 0.00014 0.00003 0.00017 2.89497 R23 2.91544 0.00011 0.00010 0.00015 0.00025 2.91569 R24 2.85589 -0.00061 -0.00039 -0.00037 -0.00076 2.85514 R25 2.06436 0.00031 0.00048 -0.00030 0.00018 2.06454 R26 2.06280 0.00028 0.00031 0.00004 0.00035 2.06316 R27 2.06472 0.00041 0.00054 -0.00005 0.00049 2.06520 R28 2.06338 0.00030 0.00049 -0.00024 0.00026 2.06364 R29 2.59455 0.00023 0.00010 0.00009 0.00019 2.59475 R30 2.03983 0.00020 0.00027 -0.00006 0.00020 2.04003 R31 2.78536 0.00000 -0.00008 0.00015 0.00008 2.78544 R32 2.70663 0.00026 0.00015 0.00019 0.00035 2.70697 R33 2.65807 -0.00021 -0.00016 -0.00006 -0.00022 2.65785 R34 2.65676 -0.00032 -0.00016 -0.00023 -0.00039 2.65637 R35 2.62228 0.00025 0.00002 0.00034 0.00036 2.62263 R36 2.04902 0.00028 0.00039 -0.00009 0.00030 2.04931 R37 2.65711 -0.00022 -0.00007 -0.00023 -0.00030 2.65681 R38 2.04860 0.00019 0.00031 -0.00013 0.00018 2.04877 R39 2.65486 -0.00014 -0.00010 -0.00006 -0.00016 2.65470 R40 2.62458 0.00025 0.00003 0.00032 0.00035 2.62493 R41 2.04881 0.00016 0.00029 -0.00017 0.00012 2.04893 R42 2.04668 0.00019 0.00023 0.00000 0.00023 2.04691 R43 2.64438 0.00012 0.00013 -0.00008 0.00004 2.64442 R44 2.64415 0.00002 -0.00014 0.00036 0.00022 2.64436 R45 2.62530 0.00006 0.00022 -0.00029 -0.00007 2.62522 R46 2.04393 0.00006 0.00010 -0.00001 0.00009 2.04402 R47 2.62497 -0.00006 0.00021 -0.00044 -0.00024 2.62474 R48 2.63476 0.00020 -0.00001 0.00031 0.00030 2.63506 R49 2.04759 0.00017 0.00027 -0.00011 0.00016 2.04775 R50 2.62286 0.00001 0.00003 -0.00003 0.00000 2.62286 R51 2.04805 0.00021 0.00027 -0.00003 0.00024 2.04829 A1 1.55901 -0.00042 -0.00046 -0.00016 -0.00062 1.55839 A2 1.86388 0.00029 0.00048 0.00065 0.00113 1.86500 A3 1.90953 0.00001 -0.00057 0.00124 0.00067 1.91021 A4 2.10713 -0.00003 -0.00094 0.00126 0.00032 2.10746 A5 2.26613 0.00002 0.00145 -0.00239 -0.00094 2.26519 A6 1.78660 -0.00032 0.00041 -0.00187 -0.00145 1.78515 A7 1.78647 -0.00016 0.00051 -0.00178 -0.00128 1.78519 A8 1.96660 -0.00020 -0.00015 -0.00016 -0.00031 1.96629 A9 2.01165 0.00037 -0.00040 0.00212 0.00172 2.01337 A10 2.12163 -0.00016 0.00039 -0.00129 -0.00090 2.12073 A11 2.14988 -0.00020 0.00001 -0.00083 -0.00082 2.14906 A12 1.93052 0.00010 0.00005 0.00029 0.00033 1.93085 A13 2.14525 0.00009 0.00006 0.00035 0.00041 2.14566 A14 2.20735 -0.00018 -0.00009 -0.00065 -0.00074 2.20661 A15 1.97654 0.00019 -0.00046 0.00145 0.00099 1.97753 A16 1.89824 -0.00009 0.00085 -0.00162 -0.00077 1.89747 A17 1.85478 -0.00011 -0.00038 -0.00034 -0.00072 1.85406 A18 1.92305 0.00000 -0.00027 0.00079 0.00052 1.92358 A19 1.91260 -0.00007 0.00052 -0.00136 -0.00083 1.91176 A20 1.89604 0.00008 -0.00027 0.00104 0.00077 1.89681 A21 1.91986 -0.00025 0.00066 -0.00239 -0.00173 1.91813 A22 1.92394 -0.00015 -0.00147 0.00128 -0.00019 1.92375 A23 1.86661 0.00033 0.00079 0.00009 0.00088 1.86749 A24 1.90845 0.00013 -0.00013 -0.00001 -0.00014 1.90832 A25 1.91569 0.00015 -0.00018 0.00141 0.00122 1.91691 A26 1.92903 -0.00021 0.00035 -0.00039 -0.00004 1.92899 A27 1.94864 0.00029 -0.00043 0.00068 0.00025 1.94889 A28 1.93775 -0.00055 -0.00153 -0.00006 -0.00159 1.93616 A29 1.88062 0.00005 0.00088 -0.00064 0.00025 1.88087 A30 1.91177 0.00000 -0.00008 -0.00102 -0.00109 1.91068 A31 1.89783 -0.00010 0.00040 0.00019 0.00059 1.89842 A32 1.88550 0.00033 0.00085 0.00088 0.00173 1.88722 A33 1.92446 0.00010 -0.00013 0.00052 0.00039 1.92485 A34 1.92546 0.00002 0.00022 -0.00013 0.00009 1.92555 A35 1.93191 -0.00007 -0.00009 -0.00014 -0.00023 1.93167 A36 1.89686 -0.00005 0.00009 -0.00030 -0.00021 1.89665 A37 1.89566 -0.00004 -0.00020 -0.00002 -0.00022 1.89543 A38 1.88859 0.00004 0.00011 0.00006 0.00018 1.88877 A39 1.97873 0.00051 0.00033 0.00050 0.00084 1.97956 A40 2.13446 0.00049 -0.00064 0.00210 0.00146 2.13592 A41 2.16949 -0.00100 0.00039 -0.00261 -0.00221 2.16727 A42 1.93132 0.00016 0.00011 0.00039 0.00050 1.93182 A43 2.10489 -0.00005 0.00039 -0.00076 -0.00037 2.10452 A44 2.24671 -0.00011 -0.00050 0.00041 -0.00010 2.24661 A45 1.98903 -0.00006 0.00017 -0.00058 -0.00041 1.98862 A46 2.08782 -0.00003 -0.00031 0.00050 0.00019 2.08801 A47 2.20624 0.00009 0.00014 0.00008 0.00022 2.20647 A48 2.11556 0.00012 0.00041 -0.00033 0.00008 2.11565 A49 2.09624 0.00000 -0.00013 0.00026 0.00013 2.09637 A50 2.07138 -0.00012 -0.00028 0.00007 -0.00021 2.07117 A51 2.11048 0.00007 0.00014 -0.00002 0.00013 2.11060 A52 2.09784 -0.00013 -0.00023 -0.00012 -0.00035 2.09750 A53 2.07472 0.00005 0.00008 0.00014 0.00022 2.07494 A54 2.09218 0.00014 0.00034 -0.00015 0.00019 2.09237 A55 2.09915 0.00006 0.00019 0.00003 0.00022 2.09937 A56 2.09182 -0.00019 -0.00052 0.00011 -0.00041 2.09141 A57 2.09534 0.00013 0.00026 -0.00006 0.00020 2.09554 A58 2.09798 0.00018 0.00043 -0.00019 0.00024 2.09822 A59 2.08986 -0.00031 -0.00069 0.00025 -0.00044 2.08942 A60 2.09261 0.00021 0.00051 -0.00019 0.00031 2.09292 A61 2.09193 -0.00021 -0.00054 0.00012 -0.00042 2.09151 A62 2.09864 0.00000 0.00004 0.00007 0.00011 2.09875 A63 2.10983 0.00001 -0.00003 0.00004 0.00002 2.10985 A64 2.08297 -0.00012 -0.00034 0.00009 -0.00024 2.08273 A65 2.09035 0.00011 0.00037 -0.00013 0.00023 2.09058 A66 2.10364 0.00007 0.00039 -0.00092 -0.00053 2.10310 A67 2.14016 -0.00009 -0.00041 0.00090 0.00048 2.14065 A68 2.03931 0.00001 0.00002 0.00001 0.00003 2.03933 A69 2.09420 0.00004 0.00027 -0.00029 -0.00003 2.09417 A70 2.08940 0.00000 -0.00009 0.00010 0.00001 2.08941 A71 2.09959 -0.00004 -0.00019 0.00020 0.00001 2.09960 A72 2.06925 0.00009 0.00046 -0.00050 -0.00004 2.06921 A73 2.07485 -0.00004 0.00006 -0.00020 -0.00014 2.07472 A74 2.13908 -0.00005 -0.00052 0.00070 0.00018 2.13926 A75 2.06153 0.00002 0.00029 -0.00043 -0.00013 2.06140 A76 2.10007 -0.00006 -0.00057 0.00066 0.00009 2.10017 A77 2.12158 0.00005 0.00028 -0.00024 0.00004 2.12162 A78 2.08034 0.00003 0.00002 0.00008 0.00010 2.08044 A79 2.12134 0.00003 0.00031 -0.00039 -0.00008 2.12126 A80 2.08151 -0.00006 -0.00034 0.00031 -0.00003 2.08148 A81 2.08133 0.00006 0.00008 0.00025 0.00034 2.08166 A82 2.04994 -0.00001 -0.00001 -0.00018 -0.00019 2.04975 A83 2.15192 -0.00005 -0.00008 -0.00008 -0.00015 2.15177 A84 3.14008 0.00002 -0.00003 0.00159 0.00156 3.14164 A85 3.14495 -0.00010 -0.00076 -0.00259 -0.00334 3.14161 D1 0.00283 -0.00009 -0.00106 -0.00229 -0.00335 -0.00052 D2 3.11159 -0.00001 0.00208 -0.00274 -0.00065 3.11093 D3 0.00501 0.00006 0.00041 0.00233 0.00274 0.00775 D4 -3.11374 0.00003 0.00051 0.00070 0.00121 -3.11253 D5 1.23588 -0.00025 -0.01354 0.01552 0.00198 1.23785 D6 -0.86996 -0.00016 -0.01287 0.01625 0.00338 -0.86658 D7 -2.96780 -0.00002 -0.01293 0.01593 0.00300 -2.96480 D8 0.00124 0.00004 0.00055 0.00003 0.00058 0.00182 D9 3.11578 0.00006 -0.00113 0.00384 0.00270 3.11849 D10 -0.00299 -0.00001 -0.00036 0.00028 -0.00008 -0.00307 D11 -3.13336 -0.00005 -0.00125 0.00092 -0.00033 -3.13369 D12 -3.11430 -0.00003 0.00158 -0.00407 -0.00249 -3.11679 D13 0.03852 -0.00007 0.00070 -0.00343 -0.00274 0.03578 D14 -1.56529 0.00005 -0.00232 0.00514 0.00282 -1.56247 D15 2.57369 -0.00001 -0.00229 0.00432 0.00204 2.57573 D16 0.53536 0.00000 -0.00220 0.00409 0.00189 0.53725 D17 1.54307 0.00008 -0.00444 0.00991 0.00546 1.54854 D18 -0.60113 0.00001 -0.00441 0.00909 0.00468 -0.59645 D19 -2.63946 0.00002 -0.00432 0.00886 0.00454 -2.63492 D20 0.00087 -0.00006 -0.00058 -0.00033 -0.00091 -0.00005 D21 3.13388 0.00000 -0.00023 0.00044 0.00021 3.13409 D22 -0.00259 0.00005 0.00037 0.00050 0.00088 -0.00172 D23 -3.13545 -0.00001 0.00001 -0.00029 -0.00027 -3.13572 D24 0.00325 -0.00002 0.00001 -0.00045 -0.00044 0.00280 D25 3.13312 0.00002 0.00093 -0.00111 -0.00018 3.13294 D26 -0.00988 0.00009 0.00141 0.00159 0.00300 -0.00688 D27 -3.11788 -0.00002 -0.00179 0.00195 0.00017 -3.11771 D28 0.01405 -0.00005 -0.00110 0.00025 -0.00085 0.01321 D29 -3.14080 -0.00004 -0.00094 -0.00011 -0.00104 3.14134 D30 0.91532 0.00015 -0.00369 -0.00183 -0.00552 0.90980 D31 3.03047 -0.00011 -0.00518 -0.00176 -0.00693 3.02353 D32 -1.13391 -0.00020 -0.00494 -0.00136 -0.00630 -1.14021 D33 3.04573 0.00016 -0.00311 -0.00233 -0.00544 3.04029 D34 -1.12231 -0.00010 -0.00459 -0.00226 -0.00685 -1.12916 D35 0.99650 -0.00018 -0.00436 -0.00186 -0.00621 0.99029 D36 -1.15214 0.00021 -0.00327 -0.00141 -0.00469 -1.15682 D37 0.96301 -0.00004 -0.00476 -0.00134 -0.00610 0.95691 D38 3.08182 -0.00013 -0.00452 -0.00094 -0.00546 3.07636 D39 -1.04847 -0.00020 -0.00109 -0.02229 -0.02338 -1.07185 D40 1.09039 -0.00040 -0.00258 -0.02317 -0.02575 1.06464 D41 -3.13131 -0.00028 -0.00189 -0.02252 -0.02441 3.12746 D42 3.12205 0.00012 -0.00090 -0.02014 -0.02103 3.10101 D43 -1.02227 -0.00008 -0.00239 -0.02101 -0.02340 -1.04568 D44 1.03921 0.00004 -0.00170 -0.02037 -0.02207 1.01715 D45 1.01133 -0.00002 -0.00081 -0.02163 -0.02244 0.98889 D46 -3.13299 -0.00021 -0.00230 -0.02250 -0.02481 3.12538 D47 -1.07150 -0.00010 -0.00161 -0.02186 -0.02347 -1.09498 D48 -0.01283 -0.00005 -0.00417 0.01229 0.00812 -0.00471 D49 -3.14047 -0.00004 -0.00380 0.01357 0.00976 -3.13071 D50 2.06936 -0.00008 -0.00302 0.01026 0.00724 2.07661 D51 -1.05827 -0.00007 -0.00265 0.01153 0.00888 -1.04939 D52 -2.10741 0.00005 -0.00307 0.01091 0.00784 -2.09957 D53 1.04814 0.00005 -0.00270 0.01218 0.00948 1.05762 D54 1.00927 -0.00024 -0.00073 -0.00122 -0.00195 1.00732 D55 3.10462 -0.00023 -0.00055 -0.00135 -0.00191 3.10271 D56 -1.08873 -0.00021 -0.00033 -0.00145 -0.00178 -1.09051 D57 -1.14439 0.00027 0.00157 -0.00089 0.00068 -1.14371 D58 0.95096 0.00028 0.00174 -0.00102 0.00073 0.95169 D59 3.04079 0.00031 0.00197 -0.00111 0.00086 3.04165 D60 3.08189 -0.00007 0.00036 -0.00148 -0.00112 3.08077 D61 -1.10595 -0.00006 0.00053 -0.00160 -0.00107 -1.10702 D62 0.98389 -0.00004 0.00075 -0.00170 -0.00094 0.98295 D63 2.37214 -0.00012 0.00114 -0.00862 -0.00748 2.36466 D64 -0.80594 -0.00001 0.00463 -0.00905 -0.00442 -0.81036 D65 -1.75098 -0.00014 -0.00049 -0.00851 -0.00901 -1.75999 D66 1.35413 -0.00002 0.00300 -0.00894 -0.00595 1.34818 D67 0.31361 -0.00006 0.00044 -0.00834 -0.00791 0.30570 D68 -2.86447 0.00005 0.00392 -0.00877 -0.00485 -2.86932 D69 -0.01160 -0.00002 0.00027 -0.00198 -0.00171 -0.01332 D70 -3.13887 -0.00003 0.00010 -0.00160 -0.00150 -3.14037 D71 3.10478 0.00001 0.00018 -0.00021 -0.00003 3.10475 D72 -0.02249 0.00000 0.00001 0.00018 0.00019 -0.02230 D73 2.87989 -0.00001 0.00187 -0.00324 -0.00137 2.87852 D74 -0.26447 -0.00001 0.00165 -0.00294 -0.00130 -0.26577 D75 -0.27676 0.00000 0.00205 -0.00365 -0.00160 -0.27836 D76 2.86206 0.00000 0.00183 -0.00336 -0.00153 2.86054 D77 3.12870 -0.00001 -0.00042 0.00038 -0.00004 3.12866 D78 -0.03123 -0.00002 -0.00062 0.00035 -0.00027 -0.03151 D79 -0.01017 -0.00001 -0.00020 0.00009 -0.00011 -0.01027 D80 3.11309 -0.00002 -0.00041 0.00006 -0.00034 3.11274 D81 -3.13173 0.00001 0.00047 -0.00041 0.00006 -3.13167 D82 0.00104 0.00003 0.00084 -0.00030 0.00055 0.00159 D83 0.00716 0.00001 0.00026 -0.00012 0.00013 0.00729 D84 3.13993 0.00003 0.00063 -0.00001 0.00062 3.14055 D85 0.00608 0.00000 -0.00006 0.00005 -0.00001 0.00607 D86 3.13851 0.00000 -0.00003 -0.00008 -0.00011 3.13841 D87 -3.11742 0.00001 0.00014 0.00009 0.00023 -3.11719 D88 0.01502 0.00001 0.00018 -0.00004 0.00013 0.01516 D89 3.13998 0.00001 0.00037 -0.00041 -0.00004 3.13993 D90 0.00115 0.00001 0.00028 -0.00017 0.00011 0.00126 D91 0.00750 0.00001 0.00033 -0.00028 0.00005 0.00755 D92 -3.13132 0.00001 0.00024 -0.00004 0.00020 -3.13112 D93 3.14026 0.00000 -0.00031 0.00038 0.00007 3.14033 D94 0.00201 -0.00002 -0.00046 0.00023 -0.00023 0.00177 D95 -0.00411 -0.00001 -0.00022 0.00014 -0.00009 -0.00419 D96 3.14083 -0.00002 -0.00038 -0.00001 -0.00039 3.14044 D97 -0.00012 0.00000 -0.00004 0.00001 -0.00003 -0.00016 D98 -3.13286 -0.00002 -0.00042 -0.00011 -0.00052 -3.13338 D99 3.13812 0.00001 0.00011 0.00016 0.00027 3.13838 D100 0.00538 -0.00001 -0.00027 0.00005 -0.00022 0.00516 D101 -3.12836 0.00000 0.00023 0.00030 0.00053 -3.12783 D102 0.01179 -0.00003 -0.00059 0.00106 0.00047 0.01226 D103 0.00005 0.00000 -0.00012 -0.00089 -0.00101 -0.00096 D104 3.14021 -0.00003 -0.00094 -0.00013 -0.00107 3.13914 D105 -0.01110 -0.00002 -0.00067 0.00124 0.00057 -0.01053 D106 3.12807 0.00000 -0.00038 0.00003 -0.00035 3.12772 D107 -3.13922 -0.00001 -0.00032 0.00248 0.00216 -3.13707 D108 -0.00005 0.00001 -0.00003 0.00126 0.00124 0.00118 D109 -3.14155 0.00000 0.00013 0.00026 0.00039 -3.14116 D110 -0.00010 -0.00001 0.00022 -0.00009 0.00013 0.00003 D111 0.00149 0.00004 0.00096 -0.00050 0.00045 0.00194 D112 -3.14025 0.00003 0.00104 -0.00085 0.00019 -3.14006 D113 3.14159 0.00000 -0.00007 0.00040 0.00033 -3.14127 D114 -0.00041 -0.00001 -0.00010 -0.00016 -0.00027 -0.00067 D115 0.00014 0.00001 -0.00015 0.00075 0.00059 0.00073 D116 3.14133 0.00000 -0.00019 0.00018 -0.00001 3.14133 D117 -0.00013 0.00000 0.00000 -0.00039 -0.00039 -0.00052 D118 -3.14082 0.00000 0.00016 -0.00093 -0.00077 3.14159 D119 -3.14132 0.00001 0.00003 0.00018 0.00021 -3.14110 D120 0.00118 0.00001 0.00019 -0.00036 -0.00017 0.00101 D121 3.13930 0.00001 0.00038 -0.00182 -0.00144 3.13786 D122 0.00009 -0.00001 0.00009 -0.00063 -0.00054 -0.00044 D123 -0.00317 0.00001 0.00023 -0.00129 -0.00107 -0.00424 D124 3.14080 -0.00001 -0.00006 -0.00010 -0.00016 3.14064 Item Value Threshold Converged? Maximum Force 0.000998 0.000002 NO RMS Force 0.000189 0.000001 NO Maximum Displacement 0.127792 0.000006 NO RMS Displacement 0.033128 0.000004 NO Predicted change in Energy=-2.377101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979577 7.968294 6.708733 2 9 0 -2.002484 10.831145 2.769841 3 9 0 2.378412 9.322810 -0.084568 4 8 0 1.097321 8.450270 4.469845 5 7 0 1.113269 11.251636 5.085480 6 7 0 2.116568 10.983036 5.965631 7 7 0 2.703500 12.687169 4.582050 8 7 0 -0.487404 7.375611 6.506557 9 7 0 3.770542 4.163696 12.000607 10 6 0 3.039318 11.868607 5.619927 11 6 0 1.486630 12.265729 4.273156 12 6 0 -0.112581 10.471568 5.095698 13 6 0 -0.052603 9.213122 4.170053 14 6 0 -1.352550 8.346139 4.382560 15 6 0 -1.376066 7.116938 3.450300 16 6 0 -1.469366 7.891450 5.818649 17 6 0 -2.189156 7.255380 8.069149 18 6 0 -0.866432 7.014581 7.790274 19 6 0 2.986619 4.648799 11.290033 20 6 0 0.124996 6.415073 8.701488 21 6 0 -0.116819 6.324291 10.084041 22 6 0 0.814344 5.744863 10.934507 23 6 0 2.021883 5.245789 10.415474 24 6 0 2.278676 5.338595 9.037457 25 6 0 1.338103 5.917342 8.194937 26 6 0 0.068525 9.649678 2.706625 27 6 0 1.183232 9.280719 1.945358 28 6 0 1.290038 9.696200 0.624046 29 6 0 0.322961 10.478184 0.005621 30 6 0 -0.793296 10.854663 0.751690 31 6 0 -0.897360 10.438355 2.071647 32 1 0 3.985639 11.930613 6.139175 33 1 0 0.849059 12.660652 3.495545 34 1 0 0.944561 8.038611 5.341794 35 1 0 -2.214907 8.976921 4.154465 36 1 0 -2.738787 7.040061 8.973001 37 1 0 -1.032704 6.724582 10.504699 38 1 0 0.618468 5.683003 11.999033 39 1 0 3.209758 4.955311 8.635252 40 1 0 1.535047 5.980876 7.131712 41 1 0 1.959423 8.673208 2.390803 42 1 0 0.443397 10.782027 -1.027534 43 1 0 -1.581365 11.464162 0.324711 44 1 0 -0.940634 11.117094 4.800820 45 1 0 -0.265283 10.157613 6.128221 46 1 0 -0.490509 6.499974 3.614976 47 1 0 -2.265134 6.511319 3.642967 48 1 0 -1.394634 7.427251 2.403451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.966437 0.000000 3 F 8.757380 5.441965 0.000000 4 O 4.676111 4.262320 4.810946 0.000000 5 N 5.492419 3.904729 5.661303 2.868259 0.000000 6 N 5.967542 5.215624 6.279317 3.113060 1.361404 7 N 7.686867 5.373566 5.762110 4.532517 2.200689 8 N 2.569644 5.310295 7.446303 2.795432 4.427774 9 N 9.383123 12.766744 13.213854 9.068252 10.252754 10 C 7.254312 5.883799 6.281652 4.096226 2.091878 11 C 6.659354 4.061023 5.333461 3.840309 1.351908 12 C 4.133755 3.018383 5.861727 2.437458 1.453037 13 C 4.069603 2.894931 4.901394 1.412142 2.520477 14 C 2.863750 3.032908 5.901627 2.453636 3.875083 15 C 3.730073 3.827631 5.608678 2.989129 5.095717 16 C 1.754677 4.268635 7.190421 2.952869 4.300975 17 C 1.727352 6.395593 9.571836 5.018334 5.981500 18 C 2.558258 6.407927 8.824402 4.116160 5.402569 19 C 8.222095 11.649301 12.312507 8.033404 9.252208 20 C 4.002742 7.694953 9.525104 4.795231 6.119194 21 C 4.721317 8.795736 10.891185 6.124795 7.125830 22 C 6.098741 10.023300 11.690510 7.013640 8.038968 23 C 6.794598 10.288218 11.269432 6.817185 8.081127 24 C 6.323566 9.369068 9.954660 5.651654 7.206965 25 C 5.005753 8.045909 9.012750 4.511099 6.178508 26 C 5.304229 2.385150 3.637743 2.367688 3.052329 27 C 6.460741 3.637634 2.356020 2.658959 3.708069 28 C 7.631428 4.090629 1.351337 4.047179 4.728111 29 C 7.882766 3.629489 2.359640 4.964007 5.198825 30 C 6.971177 2.352791 3.620171 4.814583 4.751244 31 C 5.651495 1.364939 4.077302 3.698999 3.713118 32 H 8.033592 6.958366 6.936771 4.820978 3.133974 33 H 6.855746 3.464829 5.128091 4.328766 2.140801 34 H 4.155998 4.806066 5.757647 0.976265 3.227645 35 H 2.850672 2.323888 6.260002 3.368632 4.137375 36 H 2.458965 7.307096 10.650645 6.081351 6.905687 37 H 4.443703 8.810923 11.424495 6.628308 7.380200 38 H 6.793803 10.888101 12.742018 8.035903 8.891103 39 H 7.148245 9.802853 9.787821 5.833330 7.525945 40 H 4.950815 7.420590 7.997155 3.657191 5.669733 41 H 6.598116 4.527369 2.593260 2.261711 3.824337 42 H 8.915361 4.517168 2.600535 6.007153 6.167512 43 H 7.411601 2.560609 4.520258 5.782823 5.474591 44 H 4.208605 2.309581 6.172725 3.372648 2.077896 45 H 3.535180 3.840602 6.803291 2.742612 2.045630 46 H 4.233527 4.664694 5.466785 2.656250 5.226163 47 H 3.468736 4.415001 6.584946 3.968547 5.997087 48 H 4.619548 3.477100 4.900945 3.395054 5.301771 6 7 8 9 10 6 N 0.000000 7 N 2.272192 0.000000 8 N 4.481829 6.488316 0.000000 9 N 9.255267 11.350029 7.657094 0.000000 10 C 1.324846 1.363820 5.780217 10.030624 0.000000 11 C 2.215084 1.324311 5.726967 11.426841 2.093404 12 C 2.446935 3.619811 3.422860 10.126484 3.487263 13 C 3.325959 4.453633 3.004123 10.071282 4.325935 14 C 4.636175 5.944399 2.490335 10.088288 5.764319 15 C 5.785508 6.996513 3.193328 10.407544 6.839683 16 C 4.736922 6.476180 1.305204 8.920168 6.015439 17 C 6.071199 8.099523 2.313462 7.780287 7.390365 18 C 5.289258 7.430704 1.386338 6.881568 6.597489 19 C 8.320384 10.473422 6.510451 1.163949 9.180332 20 C 5.684853 7.934585 2.472931 5.407670 6.908714 21 C 6.607058 8.871996 3.747132 4.842827 7.786460 22 C 7.336481 9.597823 4.894959 3.517921 8.408062 23 C 7.261272 9.479851 5.110019 2.596417 8.239791 24 C 6.428227 8.604223 4.266859 3.519419 7.409395 25 C 5.589013 7.794089 2.882647 4.845117 6.703907 26 C 4.073506 4.436966 4.463174 11.409603 4.715569 27 C 4.464482 4.568070 5.217758 11.575238 4.862580 28 C 5.556225 5.158447 6.568742 12.891379 5.721728 29 C 6.244487 5.611620 7.248780 13.987074 6.390016 30 C 5.972351 5.500665 6.731706 13.861305 6.278276 31 C 4.954145 4.932087 5.405266 12.639023 5.489386 32 H 2.102724 2.154274 6.394618 9.732813 1.081196 33 H 3.243810 2.149453 6.227680 12.372123 3.152392 34 H 3.229925 5.027939 1.961318 8.206151 4.374270 35 H 5.105536 6.175719 3.328783 10.979739 6.173841 36 H 6.940158 8.988257 3.356287 7.733772 8.242843 37 H 6.975348 9.197251 4.087338 5.645090 8.179447 38 H 8.169246 10.412364 5.852791 3.499124 9.209517 39 H 6.682470 8.744505 4.904916 3.502392 7.544196 40 H 5.169092 7.269142 2.535037 5.657360 6.262085 41 H 4.259037 4.633260 4.960862 10.768666 4.669475 42 H 7.193348 6.340746 8.320612 14.986816 7.218601 43 H 6.762113 6.162852 7.491878 14.773837 7.039432 44 H 3.274331 3.974004 4.136865 11.062633 4.132279 45 H 2.526059 4.195590 2.816383 9.311275 3.755830 46 H 5.693881 7.029816 3.021256 9.691933 6.730657 47 H 6.677600 7.981875 3.479579 10.573120 7.793980 48 H 6.136879 7.014822 4.202525 11.376961 7.052042 11 12 13 14 15 11 C 0.000000 12 C 2.540289 0.000000 13 C 3.420275 1.563363 0.000000 14 C 4.841085 2.561940 1.576921 0.000000 15 C 5.948292 3.944271 2.581392 1.542919 0.000000 16 C 5.500980 3.003420 2.543993 1.510874 2.493522 17 C 7.281797 4.847416 4.858041 3.934540 4.691914 18 C 6.744003 4.447448 4.312992 3.690783 4.370993 19 C 10.464423 9.048727 8.986881 8.956109 9.305167 20 C 7.462865 5.432616 5.328651 4.956340 5.506431 21 C 8.463931 6.487179 6.582152 6.174284 6.798567 22 C 9.345975 7.569189 7.651029 7.374962 7.917944 23 C 9.343133 7.756592 7.684303 7.575950 7.972510 24 C 8.444589 6.899492 6.643677 6.625646 6.909122 25 C 7.463541 5.696556 5.384786 5.260503 5.596189 26 C 3.362851 2.532977 1.531951 2.554883 3.009097 27 C 3.797497 3.608586 2.545805 3.639173 3.673799 28 C 4.467341 4.750180 3.822331 4.788775 4.663519 29 C 4.770880 5.108681 4.368515 5.148839 5.103966 30 C 4.426047 4.413676 3.863740 4.448446 4.646795 31 C 3.724158 3.124398 2.572570 3.150378 3.627899 32 H 3.136778 4.473597 5.250676 6.665614 7.690865 33 H 1.080343 2.877035 3.626765 4.924317 5.973776 34 H 4.393673 2.664094 1.935663 2.508271 3.132498 35 H 4.952952 2.745845 2.175223 1.092507 2.158481 36 H 8.200629 5.805660 5.916595 4.969874 5.688862 37 H 8.711113 6.644082 6.876131 6.341320 7.073641 38 H 10.187010 8.433317 8.614233 8.305894 8.894672 39 H 8.685578 7.348161 6.979252 7.099138 7.251630 40 H 6.904569 5.198688 4.662561 4.635788 4.828873 41 H 4.083258 3.852760 2.739614 3.878561 3.830143 42 H 5.602412 6.156254 5.451824 6.199039 6.065832 43 H 5.064121 5.089684 4.710727 5.122554 5.358154 44 H 2.736678 1.090563 2.193530 2.832456 4.244379 45 H 3.309777 1.089950 2.184427 2.740606 4.201286 46 H 6.130760 4.255459 2.803756 2.177298 1.091775 47 H 6.898269 4.735767 3.531693 2.178617 1.092857 48 H 5.933663 4.261423 2.848028 2.182430 1.092031 16 17 18 19 20 16 C 0.000000 17 C 2.446924 0.000000 18 C 2.240477 1.373082 0.000000 19 C 7.765735 6.630008 5.717625 0.000000 20 C 3.610048 2.541902 1.473991 4.243722 0.000000 21 C 4.741196 3.036658 2.509937 3.727334 1.406473 22 C 5.999597 4.417346 3.784625 2.458970 2.431204 23 C 6.349736 5.222695 4.285168 1.432468 2.811255 24 C 5.561080 4.957137 3.775724 2.459898 2.431052 25 C 4.174415 3.774616 2.495528 3.729131 1.405688 26 C 3.891165 6.291777 5.801842 10.353693 6.812066 27 C 4.895786 7.278449 6.595419 10.584414 7.414653 28 C 6.152669 8.572745 7.949608 11.921322 8.795919 29 C 6.610213 9.039783 8.603024 12.977470 9.600321 30 C 5.908618 8.273359 8.018307 12.800670 9.151639 31 C 4.566611 6.911592 6.665275 11.557806 7.822200 32 H 6.795194 7.981898 7.101837 8.975199 7.203554 33 H 5.789404 7.704906 7.298338 11.380378 8.162927 34 H 2.464973 4.227540 3.213003 7.144394 3.820354 35 H 2.122165 4.276577 4.346064 9.833862 5.719583 36 H 3.505172 1.079539 2.214770 6.623220 2.943736 37 H 4.848848 2.747915 2.734932 4.591359 2.165095 38 H 6.887194 5.079282 4.657433 2.679627 3.413685 39 H 6.200675 5.895681 4.644341 2.681716 3.413363 40 H 3.794856 4.046336 2.696174 4.601426 2.154291 41 H 4.910994 7.173880 6.315915 9.820758 6.949032 42 H 7.673611 10.105306 9.677967 13.993102 10.668905 43 H 6.554401 8.835134 8.720352 13.695033 9.928513 44 H 3.423494 5.210913 5.076707 9.968552 6.201595 45 H 2.584791 3.986407 3.605891 8.219866 4.558577 46 H 2.783979 4.826562 4.223654 8.626921 5.124320 47 H 2.696591 4.488930 4.405655 9.461897 5.595590 48 H 3.447411 5.723718 5.428366 10.290117 6.557366 21 22 23 24 25 21 C 0.000000 22 C 1.387838 0.000000 23 C 2.418070 1.405923 0.000000 24 C 2.793802 2.430662 1.404808 0.000000 25 C 2.418909 2.794515 2.418537 1.389051 0.000000 26 C 8.094370 9.137935 9.090446 7.971802 6.757494 27 C 8.756070 9.666599 9.419493 8.187686 7.098840 28 C 10.141032 11.051920 10.780252 9.526364 8.461706 29 C 10.909756 11.919996 11.774095 10.574225 9.428504 30 C 10.395896 11.505838 11.522735 10.417195 9.182697 31 C 9.040643 10.173941 10.252033 9.198764 7.932940 32 H 7.988929 8.444869 8.174958 7.400571 6.884405 33 H 9.191881 10.157140 10.209855 9.293498 8.233814 34 H 5.153089 6.046211 5.890900 4.767375 3.577021 35 H 6.826294 8.098859 8.430419 7.567913 6.189533 36 H 2.936230 4.260256 5.288111 5.298497 4.299641 37 H 1.084449 2.134518 3.394891 3.878014 3.406958 38 H 2.149208 1.084164 2.160646 3.412600 3.878651 39 H 3.878042 3.412913 2.159772 1.084246 2.149993 40 H 3.400418 3.877675 3.400067 2.144148 1.083176 41 H 8.307472 9.103915 8.726193 7.443089 6.455138 42 H 11.985506 12.984646 12.809527 11.588927 10.465163 43 H 11.126891 12.288920 12.388505 11.328479 10.061360 44 H 7.180672 8.340439 8.647142 7.855195 6.614385 45 H 5.510436 6.613496 6.909246 6.177241 4.982174 46 H 6.482230 7.473176 7.357436 6.198426 4.965816 47 H 6.792472 7.952181 8.114612 7.149966 5.835800 48 H 7.863892 8.971562 8.979080 7.865476 6.579437 26 27 28 29 30 26 C 0.000000 27 C 1.399367 0.000000 28 C 2.414828 1.389208 0.000000 29 C 2.836649 2.436507 1.388951 0.000000 30 C 2.452854 2.794424 2.387176 1.394412 0.000000 31 C 1.399337 2.384310 2.725996 2.399840 1.387958 32 H 5.685846 5.697677 6.532650 7.290078 7.281544 33 H 3.208987 3.733457 4.150657 4.149640 3.672556 34 H 3.210466 3.624303 5.012395 5.900224 5.658565 35 H 2.786200 4.064455 5.026516 5.089938 4.138330 36 H 7.345650 8.354074 9.643213 10.080124 9.269632 37 H 8.401123 9.203615 10.576056 11.232008 10.594153 38 H 10.118587 10.692937 12.080857 12.919869 12.459609 39 H 8.188592 8.220136 9.504776 10.644540 10.629079 40 H 5.932301 6.157191 7.497558 8.513290 8.359406 41 H 2.151449 1.081649 2.148493 3.409551 3.875939 42 H 3.920036 3.411652 2.150241 1.083621 2.168023 43 H 3.418772 3.877747 3.385298 2.168047 1.083906 44 H 2.749066 4.004590 4.943711 4.999881 4.060299 45 H 3.475162 4.512592 5.738282 6.159142 5.447179 46 H 3.325396 3.649874 4.725661 5.432801 5.220479 47 H 4.021442 4.737370 5.647707 5.971979 5.421293 48 H 2.678046 3.207894 3.939781 4.243573 3.851892 31 32 33 34 35 31 C 0.000000 32 H 6.528040 0.000000 33 H 3.164818 4.166518 0.000000 34 H 4.454808 5.003164 4.978055 0.000000 35 H 2.865284 7.149136 4.836522 3.503201 0.000000 36 H 7.909990 8.784417 8.629381 5.267810 5.219594 37 H 9.215574 8.446557 9.375831 5.682591 6.840768 38 H 11.111440 9.203717 11.002276 7.069233 8.967450 39 H 9.487523 7.448975 9.558335 5.048239 8.104183 40 H 7.168681 6.510753 7.636210 2.790475 5.648225 41 H 3.373250 5.363444 4.284049 3.184495 4.541782 42 H 3.394210 8.076412 4.914472 6.953117 6.097385 43 H 2.138207 8.063318 4.170460 6.579197 4.610289 44 H 2.812640 5.169253 2.699873 3.650161 2.573303 45 H 4.115110 4.605865 3.799730 2.563662 3.015092 46 H 4.249499 7.476585 6.305765 2.721898 3.065920 47 H 4.445387 8.641294 6.894507 3.939642 2.518600 48 H 3.069874 7.948789 5.797872 3.805188 2.477979 36 37 38 39 40 36 H 0.000000 37 H 2.314378 0.000000 38 H 4.719072 2.458513 0.000000 39 H 6.312324 4.962220 4.308056 0.000000 40 H 4.772617 4.303892 4.961820 2.473271 0.000000 41 H 8.250193 8.864834 10.151727 7.374227 5.468543 42 H 11.141782 12.313981 13.990073 11.617779 9.529745 43 H 9.782905 11.242634 13.211770 11.592458 9.279748 44 H 6.104314 7.199783 9.152836 8.360394 6.159772 45 H 4.891843 5.614997 7.434351 6.739811 4.657608 46 H 5.835656 6.914674 8.496451 6.425039 4.091427 47 H 5.377098 6.974793 8.878351 7.570898 5.185951 48 H 6.716819 8.139715 9.958423 8.133034 5.747302 41 42 43 44 45 41 H 0.000000 42 H 4.293074 0.000000 43 H 4.959369 2.528544 0.000000 44 H 4.493450 5.999793 4.535035 0.000000 45 H 4.595767 7.217822 6.092608 1.771637 0.000000 46 H 3.496243 6.384439 6.054666 4.788176 4.443586 47 H 4.908009 6.883943 6.000752 4.930323 4.844724 48 H 3.578025 5.138535 4.544523 4.423623 4.754390 46 47 48 46 H 0.000000 47 H 1.774881 0.000000 48 H 1.773436 1.770057 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2265113 0.0712598 0.0648218 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6452903914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= -0.011371 0.000632 -0.000642 Rot= 1.000000 -0.000089 -0.000204 0.000291 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. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3690. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3690 3388. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3690. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1353 737. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43482715 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000037980 -0.000042277 -0.000131507 2 9 -0.000232809 -0.000243870 0.000118838 3 9 -0.000378316 0.000139692 0.000197726 4 8 -0.000244131 0.000577937 -0.000997791 5 7 -0.000661641 -0.000633255 -0.000020738 6 7 0.000072977 0.000302323 -0.000226510 7 7 -0.000401208 -0.000379399 0.000159394 8 7 -0.000143750 0.000027222 0.000363028 9 7 -0.000214869 0.000049859 -0.000111763 10 6 0.000299809 0.000045479 0.000069980 11 6 0.000325151 0.000293594 0.000129694 12 6 0.000244932 0.000029904 -0.000079531 13 6 0.000595166 0.000024578 0.000096192 14 6 0.000380346 0.000050125 -0.000005554 15 6 -0.000020096 0.000083376 0.000133349 16 6 -0.000094775 0.000133561 -0.000042910 17 6 0.000086460 0.000111941 0.000013196 18 6 -0.000014004 -0.000029071 -0.000074153 19 6 0.000346723 -0.000073921 0.000156014 20 6 0.000000874 0.000015725 0.000023024 21 6 0.000188721 -0.000090197 -0.000141048 22 6 0.000021762 0.000026232 -0.000323289 23 6 0.000036370 -0.000075075 0.000103113 24 6 -0.000315291 0.000119232 0.000131051 25 6 -0.000086639 -0.000001395 0.000071620 26 6 0.000014185 0.000215441 -0.000012829 27 6 -0.000115944 -0.000041268 -0.000046485 28 6 0.000490739 -0.000181234 -0.000348281 29 6 -0.000040666 -0.000010521 0.000104461 30 6 0.000088657 -0.000070628 0.000054494 31 6 0.000153405 0.000007451 0.000016834 32 1 0.000130196 0.000028608 0.000056056 33 1 -0.000063069 0.000027844 -0.000179887 34 1 0.000058267 -0.000605892 0.000559360 35 1 -0.000265213 0.000249799 -0.000224816 36 1 -0.000031235 -0.000040491 0.000129651 37 1 -0.000146294 0.000095983 0.000031825 38 1 0.000031629 -0.000033399 0.000137916 39 1 0.000121472 -0.000055095 0.000004182 40 1 -0.000018253 0.000066059 -0.000144988 41 1 0.000045513 0.000055924 0.000040626 42 1 0.000059417 0.000009370 -0.000103255 43 1 -0.000115693 0.000067038 -0.000011112 44 1 -0.000038666 0.000101599 0.000013551 45 1 -0.000098605 -0.000112518 0.000330984 46 1 0.000172084 -0.000071290 0.000058952 47 1 -0.000170464 -0.000179132 0.000066311 48 1 -0.000015245 0.000014029 -0.000144975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997791 RMS 0.000213713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000746019 RMS 0.000149881 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-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= 1.18D-05 DEPred=-2.38D-05 R=-4.98D-01 Trust test=-4.98D-01 RLast= 7.92D-02 DXMaxT set to 1.26D-01 ITU= -1 1 -1 0 0 Eigenvalues --- 0.00225 0.00242 0.00352 0.00656 0.00871 Eigenvalues --- 0.00999 0.01101 0.01194 0.01358 0.01518 Eigenvalues --- 0.01609 0.01634 0.01666 0.01726 0.01738 Eigenvalues --- 0.01947 0.02020 0.02023 0.02086 0.02093 Eigenvalues --- 0.02116 0.02127 0.02129 0.02130 0.02161 Eigenvalues --- 0.02163 0.02168 0.02172 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02226 0.02290 0.02402 Eigenvalues --- 0.02458 0.02492 0.02921 0.04156 0.04408 Eigenvalues --- 0.04873 0.05343 0.05377 0.05523 0.05563 Eigenvalues --- 0.05836 0.06768 0.07730 0.09654 0.12664 Eigenvalues --- 0.15581 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16046 0.16318 0.16922 Eigenvalues --- 0.17487 0.18923 0.20163 0.21749 0.22010 Eigenvalues --- 0.22386 0.22721 0.23018 0.23543 0.23694 Eigenvalues --- 0.23772 0.24225 0.24593 0.24717 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25055 0.25133 Eigenvalues --- 0.25337 0.26576 0.27272 0.28231 0.28999 Eigenvalues --- 0.29238 0.30602 0.32102 0.34310 0.34430 Eigenvalues --- 0.34480 0.34595 0.34757 0.34844 0.35227 Eigenvalues --- 0.35342 0.35383 0.35393 0.35447 0.35482 Eigenvalues --- 0.35559 0.35694 0.35778 0.35864 0.35975 Eigenvalues --- 0.37659 0.39331 0.40664 0.41204 0.41858 Eigenvalues --- 0.42333 0.42912 0.43750 0.44759 0.44908 Eigenvalues --- 0.45888 0.46077 0.46200 0.46415 0.46614 Eigenvalues --- 0.47216 0.47497 0.47627 0.49028 0.50488 Eigenvalues --- 0.51801 0.52508 0.52946 0.54976 0.58250 Eigenvalues --- 0.61288 0.63486 1.25607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.49802413D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.34125 0.50803 0.03591 0.03946 0.07534 Iteration 1 RMS(Cart)= 0.02350508 RMS(Int)= 0.00005746 Iteration 2 RMS(Cart)= 0.00015497 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31586 0.00003 0.00097 -0.00123 -0.00026 3.31560 R2 3.26422 0.00008 0.00002 0.00012 0.00014 3.26437 R3 2.57936 0.00018 0.00004 0.00009 0.00014 2.57950 R4 2.55366 -0.00045 -0.00075 0.00062 -0.00013 2.55353 R5 2.66856 -0.00023 -0.00050 0.00049 -0.00001 2.66855 R6 1.84487 0.00075 -0.00022 0.00090 0.00068 1.84555 R7 2.57268 0.00015 0.00051 -0.00065 -0.00013 2.57255 R8 2.55474 0.00014 0.00022 -0.00008 0.00014 2.55487 R9 2.74584 -0.00042 -0.00056 0.00025 -0.00031 2.74554 R10 2.50360 -0.00002 -0.00018 0.00021 0.00003 2.50363 R11 2.57725 -0.00014 0.00007 -0.00023 -0.00015 2.57709 R12 2.50258 -0.00018 -0.00024 0.00004 -0.00020 2.50238 R13 2.46648 0.00000 -0.00031 0.00032 0.00002 2.46650 R14 2.61980 -0.00013 0.00015 -0.00037 -0.00022 2.61958 R15 2.19954 -0.00023 -0.00002 -0.00005 -0.00008 2.19947 R16 2.04317 0.00014 0.00005 0.00008 0.00013 2.04330 R17 2.04155 0.00018 0.00004 0.00018 0.00022 2.04177 R18 2.95433 -0.00008 0.00035 -0.00059 -0.00024 2.95409 R19 2.06087 0.00009 -0.00002 0.00024 0.00022 2.06108 R20 2.05971 0.00036 0.00001 0.00037 0.00038 2.06009 R21 2.97995 -0.00003 0.00017 -0.00056 -0.00038 2.97957 R22 2.89497 -0.00003 -0.00008 0.00015 0.00007 2.89504 R23 2.91569 0.00005 -0.00008 0.00021 0.00013 2.91582 R24 2.85514 0.00015 0.00039 -0.00064 -0.00026 2.85488 R25 2.06454 0.00040 0.00013 0.00023 0.00036 2.06490 R26 2.06316 0.00019 -0.00005 0.00031 0.00027 2.06342 R27 2.06520 0.00025 0.00000 0.00036 0.00036 2.06556 R28 2.06364 0.00014 0.00010 0.00010 0.00021 2.06385 R29 2.59475 -0.00005 -0.00009 0.00016 0.00007 2.59482 R30 2.04003 0.00013 0.00002 0.00015 0.00017 2.04020 R31 2.78544 -0.00008 -0.00007 0.00003 -0.00003 2.78541 R32 2.70697 0.00013 -0.00012 0.00032 0.00020 2.70717 R33 2.65785 -0.00012 0.00004 -0.00019 -0.00015 2.65770 R34 2.65637 -0.00014 0.00015 -0.00037 -0.00022 2.65615 R35 2.62263 0.00004 -0.00020 0.00035 0.00015 2.62278 R36 2.04931 0.00017 0.00003 0.00020 0.00023 2.04954 R37 2.65681 -0.00007 0.00013 -0.00028 -0.00014 2.65667 R38 2.04877 0.00013 0.00006 0.00010 0.00016 2.04893 R39 2.65470 -0.00006 0.00004 -0.00013 -0.00009 2.65461 R40 2.62493 0.00005 -0.00018 0.00033 0.00015 2.62508 R41 2.04893 0.00012 0.00008 0.00005 0.00013 2.04906 R42 2.04691 0.00014 -0.00002 0.00020 0.00018 2.04709 R43 2.64442 0.00005 0.00002 0.00003 0.00005 2.64447 R44 2.64436 -0.00021 -0.00017 0.00012 -0.00005 2.64431 R45 2.62522 0.00011 0.00015 -0.00011 0.00004 2.62526 R46 2.04402 0.00002 0.00001 0.00002 0.00004 2.04406 R47 2.62474 0.00005 0.00024 -0.00030 -0.00005 2.62469 R48 2.63506 0.00010 -0.00018 0.00033 0.00016 2.63521 R49 2.04775 0.00011 0.00005 0.00009 0.00013 2.04788 R50 2.62286 -0.00002 0.00002 -0.00003 -0.00001 2.62285 R51 2.04829 0.00013 0.00000 0.00017 0.00018 2.04846 A1 1.55839 0.00006 0.00019 -0.00040 -0.00021 1.55818 A2 1.86500 0.00053 -0.00042 0.00161 0.00119 1.86619 A3 1.91021 -0.00025 -0.00062 0.00061 -0.00001 1.91020 A4 2.10746 0.00014 -0.00074 0.00099 0.00025 2.10770 A5 2.26519 0.00011 0.00130 -0.00152 -0.00021 2.26498 A6 1.78515 0.00028 0.00091 -0.00104 -0.00013 1.78502 A7 1.78519 0.00033 0.00087 -0.00097 -0.00010 1.78510 A8 1.96629 0.00012 0.00022 -0.00031 -0.00009 1.96621 A9 2.01337 -0.00032 -0.00103 0.00121 0.00018 2.01355 A10 2.12073 0.00019 0.00063 -0.00069 -0.00006 2.12067 A11 2.14906 0.00014 0.00039 -0.00051 -0.00012 2.14895 A12 1.93085 -0.00004 -0.00013 0.00020 0.00006 1.93091 A13 2.14566 0.00004 -0.00020 0.00040 0.00020 2.14586 A14 2.20661 0.00000 0.00034 -0.00059 -0.00025 2.20636 A15 1.97753 -0.00012 -0.00076 0.00094 0.00019 1.97772 A16 1.89747 0.00001 0.00088 -0.00110 -0.00022 1.89725 A17 1.85406 0.00005 0.00013 -0.00036 -0.00023 1.85384 A18 1.92358 0.00009 -0.00040 0.00075 0.00035 1.92393 A19 1.91176 0.00000 0.00074 -0.00108 -0.00034 1.91143 A20 1.89681 -0.00003 -0.00058 0.00081 0.00023 1.89704 A21 1.91813 0.00012 0.00138 -0.00162 -0.00023 1.91790 A22 1.92375 0.00033 -0.00030 0.00059 0.00028 1.92403 A23 1.86749 -0.00021 -0.00053 0.00103 0.00050 1.86799 A24 1.90832 -0.00048 0.00015 -0.00107 -0.00092 1.90739 A25 1.91691 0.00033 -0.00084 0.00161 0.00077 1.91768 A26 1.92899 -0.00006 0.00013 -0.00050 -0.00036 1.92863 A27 1.94889 0.00005 -0.00030 0.00073 0.00043 1.94932 A28 1.93616 0.00006 0.00071 -0.00138 -0.00067 1.93549 A29 1.88087 -0.00008 0.00012 -0.00030 -0.00017 1.88070 A30 1.91068 0.00005 0.00062 -0.00070 -0.00007 1.91061 A31 1.89842 0.00006 -0.00031 0.00076 0.00045 1.89887 A32 1.88722 -0.00016 -0.00090 0.00095 0.00004 1.88726 A33 1.92485 -0.00009 -0.00031 0.00029 -0.00002 1.92483 A34 1.92555 0.00003 0.00008 0.00000 0.00008 1.92564 A35 1.93167 0.00006 0.00008 -0.00006 0.00003 1.93170 A36 1.89665 0.00000 0.00018 -0.00031 -0.00013 1.89652 A37 1.89543 0.00001 0.00003 -0.00010 -0.00008 1.89535 A38 1.88877 -0.00002 -0.00006 0.00018 0.00012 1.88889 A39 1.97956 -0.00014 -0.00044 0.00071 0.00027 1.97983 A40 2.13592 -0.00026 -0.00132 0.00169 0.00036 2.13629 A41 2.16727 0.00040 0.00173 -0.00229 -0.00055 2.16672 A42 1.93182 -0.00009 -0.00024 0.00035 0.00011 1.93193 A43 2.10452 0.00009 0.00043 -0.00046 -0.00003 2.10449 A44 2.24661 0.00000 -0.00021 0.00014 -0.00007 2.24653 A45 1.98862 0.00004 0.00027 -0.00035 -0.00007 1.98854 A46 2.08801 -0.00015 -0.00022 0.00013 -0.00010 2.08791 A47 2.20647 0.00011 -0.00004 0.00022 0.00018 2.20664 A48 2.11565 0.00012 0.00015 0.00000 0.00016 2.11580 A49 2.09637 -0.00010 -0.00012 0.00006 -0.00006 2.09631 A50 2.07117 -0.00002 -0.00003 -0.00007 -0.00010 2.07107 A51 2.11060 0.00001 0.00001 0.00005 0.00005 2.11066 A52 2.09750 -0.00005 0.00008 -0.00028 -0.00020 2.09730 A53 2.07494 0.00004 -0.00009 0.00023 0.00014 2.07508 A54 2.09237 0.00009 0.00007 0.00010 0.00016 2.09253 A55 2.09937 0.00002 -0.00003 0.00016 0.00013 2.09950 A56 2.09141 -0.00011 -0.00003 -0.00026 -0.00030 2.09111 A57 2.09554 0.00009 0.00002 0.00015 0.00017 2.09571 A58 2.09822 0.00008 0.00008 0.00009 0.00017 2.09839 A59 2.08942 -0.00017 -0.00010 -0.00024 -0.00034 2.08908 A60 2.09292 0.00012 0.00008 0.00017 0.00025 2.09317 A61 2.09151 -0.00012 -0.00004 -0.00027 -0.00031 2.09120 A62 2.09875 -0.00001 -0.00004 0.00010 0.00006 2.09881 A63 2.10985 -0.00003 -0.00002 -0.00002 -0.00003 2.10981 A64 2.08273 -0.00005 -0.00002 -0.00016 -0.00018 2.08255 A65 2.09058 0.00008 0.00004 0.00018 0.00022 2.09080 A66 2.10310 0.00037 0.00036 -0.00009 0.00026 2.10337 A67 2.14065 -0.00045 -0.00035 0.00003 -0.00032 2.14032 A68 2.03933 0.00008 0.00000 0.00006 0.00007 2.03940 A69 2.09417 -0.00002 0.00016 -0.00018 -0.00002 2.09415 A70 2.08941 0.00000 -0.00007 0.00008 0.00001 2.08942 A71 2.09960 0.00002 -0.00009 0.00010 0.00002 2.09962 A72 2.06921 0.00010 0.00027 -0.00019 0.00008 2.06929 A73 2.07472 -0.00001 0.00012 -0.00018 -0.00007 2.07465 A74 2.13926 -0.00009 -0.00038 0.00037 -0.00001 2.13925 A75 2.06140 0.00003 0.00024 -0.00024 0.00000 2.06140 A76 2.10017 -0.00007 -0.00035 0.00027 -0.00008 2.10009 A77 2.12162 0.00004 0.00012 -0.00004 0.00008 2.12170 A78 2.08044 -0.00001 -0.00004 0.00006 0.00002 2.08046 A79 2.12126 0.00005 0.00020 -0.00014 0.00006 2.12132 A80 2.08148 -0.00004 -0.00016 0.00008 -0.00008 2.08141 A81 2.08166 -0.00018 -0.00008 0.00001 -0.00007 2.08159 A82 2.04975 0.00017 0.00006 0.00007 0.00013 2.04987 A83 2.15177 0.00001 0.00003 -0.00007 -0.00005 2.15172 A84 3.14164 -0.00011 -0.00109 0.00012 -0.00097 3.14068 A85 3.14161 0.00011 0.00202 -0.00197 0.00005 3.14165 D1 -0.00052 0.00004 0.00180 -0.00291 -0.00111 -0.00163 D2 3.11093 0.00012 0.00098 0.00088 0.00186 3.11279 D3 0.00775 -0.00005 -0.00164 0.00220 0.00056 0.00831 D4 -3.11253 0.00000 -0.00055 0.00101 0.00045 -3.11207 D5 1.23785 -0.00009 -0.00800 0.00972 0.00172 1.23957 D6 -0.86658 0.00022 -0.00889 0.01172 0.00283 -0.86375 D7 -2.96480 0.00024 -0.00856 0.01137 0.00281 -2.96199 D8 0.00182 -0.00002 -0.00016 0.00027 0.00010 0.00192 D9 3.11849 0.00000 -0.00224 0.00327 0.00102 3.11951 D10 -0.00307 0.00001 -0.00013 0.00025 0.00012 -0.00295 D11 -3.13369 -0.00003 -0.00036 -0.00011 -0.00048 -3.13416 D12 -3.11679 0.00000 0.00224 -0.00316 -0.00092 -3.11771 D13 0.03578 -0.00005 0.00201 -0.00353 -0.00152 0.03426 D14 -1.56247 0.00002 -0.00286 0.00385 0.00100 -1.56148 D15 2.57573 -0.00002 -0.00247 0.00305 0.00058 2.57631 D16 0.53725 -0.00002 -0.00230 0.00284 0.00054 0.53779 D17 1.54854 0.00004 -0.00545 0.00759 0.00213 1.55067 D18 -0.59645 -0.00001 -0.00507 0.00678 0.00171 -0.59474 D19 -2.63492 0.00000 -0.00490 0.00657 0.00167 -2.63325 D20 -0.00005 0.00001 0.00042 -0.00071 -0.00030 -0.00034 D21 3.13409 0.00000 -0.00023 0.00031 0.00008 3.13417 D22 -0.00172 -0.00001 -0.00050 0.00086 0.00037 -0.00135 D23 -3.13572 0.00001 0.00016 -0.00018 -0.00001 -3.13574 D24 0.00280 0.00000 0.00036 -0.00064 -0.00028 0.00252 D25 3.13294 0.00004 0.00060 -0.00025 0.00035 3.13329 D26 -0.00688 -0.00002 -0.00145 0.00279 0.00134 -0.00554 D27 -3.11771 -0.00009 -0.00055 -0.00116 -0.00171 -3.11942 D28 0.01321 -0.00002 0.00016 -0.00107 -0.00091 0.01230 D29 3.14134 -0.00001 0.00029 -0.00100 -0.00071 3.14063 D30 0.90980 -0.00008 0.00055 -0.00476 -0.00420 0.90560 D31 3.02353 0.00009 0.00115 -0.00573 -0.00458 3.01895 D32 -1.14021 -0.00009 0.00088 -0.00601 -0.00513 -1.14534 D33 3.04029 -0.00008 0.00087 -0.00497 -0.00410 3.03619 D34 -1.12916 0.00009 0.00146 -0.00594 -0.00448 -1.13364 D35 0.99029 -0.00009 0.00119 -0.00622 -0.00503 0.98526 D36 -1.15682 -0.00007 0.00037 -0.00418 -0.00381 -1.16063 D37 0.95691 0.00010 0.00096 -0.00515 -0.00419 0.95273 D38 3.07636 -0.00008 0.00069 -0.00543 -0.00474 3.07162 D39 -1.07185 0.00030 0.01524 0.00255 0.01778 -1.05407 D40 1.06464 0.00045 0.01634 0.00118 0.01752 1.08216 D41 3.12746 0.00024 0.01572 0.00136 0.01709 -3.13863 D42 3.10101 0.00025 0.01362 0.00486 0.01848 3.11949 D43 -1.04568 0.00040 0.01472 0.00350 0.01821 -1.02746 D44 1.01715 0.00019 0.01410 0.00368 0.01778 1.03493 D45 0.98889 0.00020 0.01448 0.00387 0.01835 1.00724 D46 3.12538 0.00035 0.01558 0.00250 0.01809 -3.13971 D47 -1.09498 0.00014 0.01497 0.00269 0.01765 -1.07732 D48 -0.00471 -0.00014 -0.00724 -0.00204 -0.00927 -0.01398 D49 -3.13071 -0.00021 -0.00805 -0.00193 -0.00998 -3.14068 D50 2.07661 0.00006 -0.00635 -0.00248 -0.00883 2.06777 D51 -1.04939 -0.00001 -0.00717 -0.00237 -0.00954 -1.05893 D52 -2.09957 -0.00037 -0.00663 -0.00309 -0.00972 -2.10929 D53 1.05762 -0.00044 -0.00744 -0.00298 -0.01042 1.04720 D54 1.00732 0.00005 0.00098 -0.00298 -0.00199 1.00532 D55 3.10271 0.00002 0.00106 -0.00318 -0.00212 3.10060 D56 -1.09051 0.00006 0.00110 -0.00300 -0.00190 -1.09241 D57 -1.14371 -0.00010 -0.00016 -0.00123 -0.00139 -1.14510 D58 0.95169 -0.00014 -0.00008 -0.00143 -0.00151 0.95017 D59 3.04165 -0.00010 -0.00004 -0.00125 -0.00129 3.04036 D60 3.08077 0.00003 0.00075 -0.00241 -0.00166 3.07911 D61 -1.10702 0.00000 0.00083 -0.00262 -0.00178 -1.10880 D62 0.98295 0.00004 0.00087 -0.00243 -0.00156 0.98139 D63 2.36466 -0.00010 0.00486 -0.00731 -0.00244 2.36222 D64 -0.81036 -0.00002 0.00390 -0.00304 0.00086 -0.80950 D65 -1.75999 0.00005 0.00540 -0.00780 -0.00240 -1.76239 D66 1.34818 0.00013 0.00444 -0.00353 0.00090 1.34908 D67 0.30570 0.00006 0.00485 -0.00673 -0.00188 0.30382 D68 -2.86932 0.00014 0.00389 -0.00246 0.00143 -2.86789 D69 -0.01332 0.00005 0.00121 -0.00116 0.00005 -0.01327 D70 -3.14037 0.00004 0.00107 -0.00123 -0.00016 -3.14053 D71 3.10475 0.00000 0.00002 0.00014 0.00017 3.10492 D72 -0.02230 0.00000 -0.00012 0.00008 -0.00004 -0.02234 D73 2.87852 0.00000 0.00179 -0.00234 -0.00055 2.87797 D74 -0.26577 0.00000 0.00162 -0.00215 -0.00053 -0.26630 D75 -0.27836 0.00001 0.00194 -0.00227 -0.00033 -0.27869 D76 2.86054 0.00001 0.00177 -0.00208 -0.00031 2.86022 D77 3.12866 -0.00001 -0.00019 0.00007 -0.00012 3.12854 D78 -0.03151 -0.00001 -0.00017 -0.00011 -0.00028 -0.03179 D79 -0.01027 -0.00001 -0.00002 -0.00011 -0.00014 -0.01041 D80 3.11274 -0.00001 0.00001 -0.00030 -0.00030 3.11245 D81 -3.13167 0.00001 0.00021 -0.00009 0.00012 -3.13155 D82 0.00159 0.00002 0.00010 0.00034 0.00044 0.00203 D83 0.00729 0.00001 0.00004 0.00010 0.00014 0.00743 D84 3.14055 0.00002 -0.00007 0.00053 0.00046 3.14101 D85 0.00607 0.00000 -0.00003 0.00006 0.00003 0.00609 D86 3.13841 0.00000 0.00004 -0.00008 -0.00004 3.13837 D87 -3.11719 0.00001 -0.00006 0.00025 0.00019 -3.11700 D88 0.01516 0.00001 0.00001 0.00011 0.00012 0.01527 D89 3.13993 0.00000 0.00020 -0.00018 0.00002 3.13995 D90 0.00126 0.00000 0.00006 0.00002 0.00008 0.00134 D91 0.00755 0.00000 0.00013 -0.00004 0.00009 0.00763 D92 -3.13112 0.00001 0.00000 0.00015 0.00015 -3.13097 D93 3.14033 0.00000 -0.00018 0.00016 -0.00002 3.14031 D94 0.00177 -0.00001 -0.00009 -0.00009 -0.00018 0.00160 D95 -0.00419 0.00000 -0.00005 -0.00003 -0.00008 -0.00427 D96 3.14044 -0.00001 0.00004 -0.00028 -0.00024 3.14020 D97 -0.00016 0.00000 0.00000 -0.00003 -0.00003 -0.00019 D98 -3.13338 -0.00001 0.00011 -0.00046 -0.00035 -3.13373 D99 3.13838 0.00000 -0.00009 0.00022 0.00013 3.13851 D100 0.00516 -0.00001 0.00002 -0.00021 -0.00019 0.00497 D101 -3.12783 -0.00001 -0.00019 -0.00004 -0.00023 -3.12806 D102 0.01226 -0.00007 -0.00060 -0.00032 -0.00092 0.01134 D103 -0.00096 0.00005 0.00057 -0.00014 0.00043 -0.00053 D104 3.13914 0.00000 0.00017 -0.00043 -0.00026 3.13888 D105 -0.01053 -0.00013 -0.00071 -0.00030 -0.00101 -0.01155 D106 3.12772 0.00003 0.00001 0.00043 0.00044 3.12816 D107 -3.13707 -0.00021 -0.00150 -0.00019 -0.00169 -3.13876 D108 0.00118 -0.00004 -0.00078 0.00054 -0.00024 0.00095 D109 -3.14116 -0.00002 -0.00017 -0.00002 -0.00019 -3.14135 D110 0.00003 -0.00002 0.00001 -0.00030 -0.00029 -0.00026 D111 0.00194 0.00003 0.00024 0.00027 0.00051 0.00245 D112 -3.14006 0.00003 0.00042 -0.00002 0.00041 -3.13965 D113 -3.14127 -0.00002 -0.00025 0.00008 -0.00018 -3.14144 D114 -0.00067 0.00001 0.00010 -0.00006 0.00004 -0.00064 D115 0.00073 -0.00002 -0.00043 0.00036 -0.00008 0.00066 D116 3.14133 0.00001 -0.00009 0.00023 0.00014 3.14147 D117 -0.00052 0.00003 0.00024 0.00003 0.00027 -0.00025 D118 3.14159 0.00007 0.00056 -0.00001 0.00055 -3.14105 D119 -3.14110 0.00000 -0.00011 0.00016 0.00006 -3.14105 D120 0.00101 0.00003 0.00021 0.00012 0.00033 0.00134 D121 3.13786 0.00016 0.00108 0.00023 0.00131 3.13917 D122 -0.00044 0.00000 0.00037 -0.00049 -0.00012 -0.00056 D123 -0.00424 0.00013 0.00077 0.00027 0.00105 -0.00319 D124 3.14064 -0.00003 0.00006 -0.00045 -0.00038 3.14026 Item Value Threshold Converged? Maximum Force 0.000746 0.000002 NO RMS Force 0.000150 0.000001 NO Maximum Displacement 0.094252 0.000006 NO RMS Displacement 0.023514 0.000004 NO Predicted change in Energy=-3.115530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979354 7.966326 6.694556 2 9 0 -2.017418 10.813873 2.782258 3 9 0 2.364958 9.372686 -0.104573 4 8 0 1.103414 8.433556 4.443515 5 7 0 1.127002 11.224367 5.095073 6 7 0 2.131972 10.941863 5.968832 7 7 0 2.719400 12.662431 4.605834 8 7 0 -0.486372 7.373858 6.500572 9 7 0 3.763085 4.194272 12.020296 10 6 0 3.055827 11.829774 5.632131 11 6 0 1.500697 12.248119 4.294989 12 6 0 -0.101197 10.448248 5.098979 13 6 0 -0.047609 9.200501 4.158785 14 6 0 -1.347130 8.332974 4.370177 15 6 0 -1.366337 7.099550 3.443296 16 6 0 -1.467631 7.884472 5.807761 17 6 0 -2.191061 7.261179 8.060341 18 6 0 -0.867633 7.019546 7.785374 19 6 0 2.980851 4.674929 11.304919 20 6 0 0.122515 6.425704 8.701647 21 6 0 -0.121334 6.342698 10.084252 22 6 0 0.808732 5.768370 10.939492 23 6 0 2.017232 5.266704 10.425425 24 6 0 2.275962 5.351962 9.047330 25 6 0 1.336537 5.925634 8.199940 26 6 0 0.064239 9.652536 2.699284 27 6 0 1.178757 9.300361 1.929785 28 6 0 1.276532 9.729751 0.612203 29 6 0 0.300267 10.509451 0.005502 30 6 0 -0.816164 10.868904 0.759817 31 6 0 -0.911082 10.438937 2.076072 32 1 0 4.003806 11.882722 6.149501 33 1 0 0.862248 12.654626 3.523933 34 1 0 0.955548 8.010247 5.311121 35 1 0 -2.209458 8.962206 4.136840 36 1 0 -2.742320 7.050527 8.964409 37 1 0 -1.038065 6.745327 10.501131 38 1 0 0.611355 5.712483 12.004158 39 1 0 3.207985 4.966831 8.648897 40 1 0 1.535179 5.983629 7.136616 41 1 0 1.962132 8.695473 2.366181 42 1 0 0.413828 10.824362 -1.025189 43 1 0 -1.611519 11.475427 0.341970 44 1 0 -0.927810 11.100164 4.813855 45 1 0 -0.252193 10.122450 6.128294 46 1 0 -0.479676 6.485122 3.612387 47 1 0 -2.254554 6.492692 3.637056 48 1 0 -1.383508 7.405184 2.394934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.933550 0.000000 3 F 8.761716 5.442061 0.000000 4 O 4.685562 4.262074 4.812334 0.000000 5 N 5.480450 3.924919 5.656640 2.865957 0.000000 6 N 5.958704 5.233361 6.277169 3.110647 1.361334 7 N 7.674109 5.401855 5.756386 4.530026 2.200708 8 N 2.569749 5.291848 7.466815 2.807466 4.405090 9 N 9.383623 12.750477 13.258325 9.080363 10.214200 10 C 7.244197 5.906915 6.278882 4.093778 2.091726 11 C 6.645489 4.089321 5.326463 3.838070 1.351980 12 C 4.121843 3.028660 5.857961 2.437151 1.452876 13 C 4.067979 2.894468 4.901667 1.412136 2.520393 14 C 2.863795 3.020866 5.906266 2.453704 3.873881 15 C 3.731463 3.828455 5.628239 2.979879 5.095019 16 C 1.754540 4.247037 7.201334 2.961915 4.288933 17 C 1.727428 6.364742 9.585489 5.030852 5.958961 18 C 2.558445 6.383580 8.845235 4.129465 5.375575 19 C 8.222700 11.632071 12.354140 8.045553 9.213799 20 C 4.002939 7.672972 9.553155 4.808880 6.086340 21 C 4.721704 8.769587 10.916713 6.139187 7.090905 22 C 6.099188 9.999234 11.721105 7.027644 8.001652 23 C 6.795088 10.269736 11.307557 6.829880 8.043563 24 C 6.323669 9.355036 9.996573 5.662703 7.171163 25 C 5.005749 8.030889 9.050125 4.522694 6.144972 26 C 5.298015 2.385137 3.637752 2.368151 3.056129 27 C 6.463171 3.637714 2.356038 2.660049 3.704528 28 C 7.630023 4.090790 1.351271 4.048338 4.727829 29 C 7.871902 3.629699 2.359512 4.964911 5.205605 30 C 6.951653 2.352937 3.620134 4.815115 4.764105 31 C 5.632224 1.365011 4.077320 3.699260 3.726265 32 H 8.024947 6.981110 6.935384 4.818652 3.133888 33 H 6.840389 3.497275 5.118136 4.326803 2.141079 34 H 4.171244 4.805620 5.759550 0.976624 3.225932 35 H 2.850689 2.302269 6.251668 3.368775 4.143374 36 H 2.459086 7.273736 10.664105 6.094336 6.882176 37 H 4.444036 8.780273 11.443974 6.643100 7.346753 38 H 6.794474 10.861770 12.770809 8.050447 8.853373 39 H 7.148397 9.793374 9.835928 5.842315 7.491122 40 H 4.950506 7.410305 8.037976 3.666246 5.639134 41 H 6.609446 4.527423 2.593359 2.263032 3.813083 42 H 8.903736 4.517491 2.600347 6.008178 6.174644 43 H 7.385127 2.560744 4.520319 5.783295 5.491312 44 H 4.191278 2.323056 6.165827 3.372509 2.077682 45 H 3.522348 3.845782 6.801488 2.743814 2.045469 46 H 4.235813 4.668174 5.499615 2.644494 5.219216 47 H 3.470625 4.411294 6.605606 3.961475 5.995788 48 H 4.620428 3.488699 4.916258 3.382162 5.308443 6 7 8 9 10 6 N 0.000000 7 N 2.272265 0.000000 8 N 4.457481 6.468076 0.000000 9 N 9.209274 11.303682 7.657350 0.000000 10 C 1.324863 1.363740 5.758173 9.980468 0.000000 11 C 2.215077 1.324204 5.707141 11.386976 2.093178 12 C 2.446905 3.619608 3.400691 10.097005 3.487072 13 C 3.325536 4.454341 3.002183 10.069114 4.326100 14 C 4.633158 5.944443 2.489858 10.087986 5.762480 15 C 5.777531 6.999313 3.193199 10.407523 6.835317 16 C 4.725540 6.465660 1.305213 8.920400 6.004826 17 C 6.050658 8.075875 2.313340 7.780682 7.368725 18 C 5.261371 7.403947 1.386223 6.881881 6.570258 19 C 8.274593 10.428149 6.510577 1.163909 9.131153 20 C 5.648175 7.900396 2.472746 5.408000 6.872425 21 C 6.570113 8.832998 3.746906 4.842800 7.747499 22 C 7.295440 9.554786 4.894783 3.517687 8.364098 23 C 7.216772 9.437025 5.110049 2.596484 8.193181 24 C 6.383171 8.565423 4.266677 3.519987 7.364362 25 C 5.547352 7.759790 2.882396 4.845705 6.663969 26 C 4.077724 4.443454 4.466020 11.417328 4.721394 27 C 4.462852 4.564902 5.232223 11.600401 4.860935 28 C 5.558280 5.160579 6.582625 12.921651 5.725004 29 C 6.253274 5.625885 7.255114 14.008135 6.402759 30 C 5.985873 5.523477 6.729070 13.867899 6.297224 31 C 4.966557 4.952173 5.399193 12.638483 5.506029 32 H 2.102765 2.154194 6.372975 9.676593 1.081267 33 H 3.243962 2.149322 6.210127 12.336152 3.152249 34 H 3.226597 5.025078 1.974568 8.213219 4.370699 35 H 5.111092 6.181041 3.328529 10.979679 6.179165 36 H 6.919154 8.962199 3.356239 7.734141 8.219720 37 H 6.942750 9.158886 4.087040 5.645067 8.143631 38 H 8.129197 10.367296 5.852746 3.498375 9.165120 39 H 6.636381 8.706740 4.904830 3.503044 7.498267 40 H 5.128739 7.239726 2.534552 5.658241 6.225211 41 H 4.249025 4.618036 4.983476 10.803063 4.656871 42 H 7.202928 6.356303 8.327870 15.012005 7.232630 43 H 6.779380 6.192445 7.484463 14.774467 7.063674 44 H 3.274339 3.973171 4.114029 11.028537 4.131740 45 H 2.526085 4.195205 2.783557 9.272618 3.755547 46 H 5.677683 7.027103 3.021838 9.692365 6.718963 47 H 6.668876 7.984010 3.478885 10.572295 7.788769 48 H 6.135100 7.025709 4.202630 11.377388 7.054371 11 12 13 14 15 11 C 0.000000 12 C 2.540079 0.000000 13 C 3.421079 1.563237 0.000000 14 C 4.841914 2.560837 1.576720 0.000000 15 C 5.954244 3.944064 2.581658 1.542988 0.000000 16 C 5.490070 2.990395 2.543132 1.510737 2.493403 17 C 7.257859 4.826448 4.855666 3.934244 4.692910 18 C 6.717868 4.422685 4.310586 3.690337 4.371356 19 C 10.425123 9.019087 8.984409 8.955634 9.304943 20 C 7.430918 5.404639 5.325978 4.955721 5.506452 21 C 8.427369 6.458242 6.579030 6.173688 6.798908 22 C 9.306738 7.539285 7.647930 7.374337 7.918076 23 C 9.305332 7.727041 7.681738 7.575419 7.972326 24 C 8.410872 6.871135 6.641393 6.624877 6.908372 25 C 7.432995 5.668958 5.382523 5.259700 5.595469 26 C 3.368492 2.533587 1.531989 2.554426 3.019576 27 C 3.793035 3.605513 2.546053 3.643001 3.689415 28 C 4.467140 4.748214 3.822525 4.791342 4.681645 29 C 4.781600 5.109641 4.368538 5.147947 5.120880 30 C 4.446068 4.417744 3.863577 4.443823 4.659590 31 C 3.743449 3.129531 2.572353 3.144540 3.637040 32 H 3.136604 4.473518 5.250831 6.663275 7.683796 33 H 1.080460 2.876996 3.627928 4.926882 5.985981 34 H 4.391955 2.665626 1.936725 2.508357 3.115973 35 H 4.958578 2.752962 2.175054 1.092698 2.159014 36 H 8.174450 5.784599 5.914210 4.969728 5.690204 37 H 8.674228 6.616086 6.872717 6.340722 7.074340 38 H 10.145775 8.403374 8.611061 8.305438 8.895144 39 H 8.653814 7.321102 6.977389 7.098411 7.250599 40 H 6.878944 5.173250 4.660575 4.634686 4.827493 41 H 4.068724 3.846783 2.739989 3.885695 3.845238 42 H 5.613614 6.157285 5.451921 6.198222 6.083631 43 H 5.090118 5.095616 4.710539 5.115795 5.369043 44 H 2.735812 1.090678 2.193762 2.833729 4.251546 45 H 3.309395 1.090152 2.184218 2.737168 4.193859 46 H 6.131881 4.249656 2.803304 2.177448 1.091916 47 H 6.903602 4.735038 3.532001 2.178880 1.093046 48 H 5.948350 4.268070 2.849379 2.182591 1.092140 16 17 18 19 20 16 C 0.000000 17 C 2.446622 0.000000 18 C 2.240323 1.373119 0.000000 19 C 7.765881 6.630585 5.717977 0.000000 20 C 3.609867 2.542032 1.473973 4.244094 0.000000 21 C 4.741092 3.037037 2.509965 3.727605 1.406395 22 C 5.999531 4.417777 3.784719 2.459116 2.431241 23 C 6.349787 5.223149 4.285413 1.432575 2.811520 24 C 5.560836 4.957172 3.775653 2.460072 2.430999 25 C 4.174078 3.774536 2.495371 3.729467 1.405572 26 C 3.890413 6.288553 5.802529 10.360510 6.814999 27 C 4.903755 7.286814 6.608915 10.608266 7.432188 28 C 6.158678 8.578625 7.962226 11.949482 8.814057 29 C 6.609251 9.035398 8.606384 12.996308 9.608930 30 C 5.900254 8.258552 8.011159 12.805540 9.148542 31 C 4.556374 6.895503 6.655092 11.556061 7.814896 32 H 6.785236 7.961555 7.075131 8.920598 7.166374 33 H 5.779151 7.680558 7.273686 11.344946 8.133597 34 H 2.476746 4.245052 3.229150 7.152051 3.834109 35 H 2.122215 4.276411 4.345829 9.833688 5.719214 36 H 3.504956 1.079629 2.214844 6.623908 2.943930 37 H 4.848701 2.748265 2.734882 4.591766 2.165005 38 H 6.887310 5.079930 4.657677 2.679546 3.413828 39 H 6.200489 5.895773 4.644349 2.681651 3.413389 40 H 3.794196 4.046018 2.695833 4.601893 2.154152 41 H 4.926000 7.192335 6.339082 9.854117 6.976689 42 H 7.672813 10.100920 9.682190 14.015588 10.679158 43 H 6.541447 8.813001 8.707037 13.693900 9.919212 44 H 3.408802 5.183944 5.048266 9.934546 6.169983 45 H 2.566823 3.959658 3.571092 8.180802 4.519788 46 H 2.784583 4.828602 4.224919 8.627114 5.125108 47 H 2.695971 4.489995 4.405641 9.460965 5.595090 48 H 3.447345 5.724484 5.428784 10.290276 6.557600 21 22 23 24 25 21 C 0.000000 22 C 1.387916 0.000000 23 C 2.418186 1.405847 0.000000 24 C 2.793527 2.430316 1.404761 0.000000 25 C 2.418669 2.794361 2.418742 1.389132 0.000000 26 C 8.094889 9.140134 9.096316 7.980248 6.765040 27 C 8.771165 9.684353 9.441891 8.212987 7.122396 28 C 10.156076 11.070875 10.805866 9.555903 8.488149 29 C 10.914246 11.928475 11.790214 10.595174 9.446378 30 C 10.388187 11.501371 11.525483 10.425007 9.188334 31 C 9.029608 10.165243 10.248839 9.199619 7.932431 32 H 7.949271 8.398679 8.124142 7.350761 6.841457 33 H 9.156728 10.119976 10.175754 9.264740 8.207883 34 H 5.169446 6.060209 5.900026 4.771712 3.582743 35 H 6.825965 8.098527 8.430180 7.567415 6.188994 36 H 2.936774 4.260851 5.288661 5.298599 4.299637 37 H 1.084572 2.134776 3.395129 3.877858 3.406775 38 H 2.149429 1.084248 2.160465 3.412290 3.878581 39 H 3.877837 3.412581 2.159599 1.084317 2.150158 40 H 3.400223 3.877618 3.400385 2.144433 1.083273 41 H 8.333367 9.132356 8.758476 7.477654 6.488153 42 H 11.991305 12.995099 12.828679 11.613369 10.485797 43 H 11.112048 12.277442 12.385157 11.331046 10.061756 44 H 7.145696 8.304639 8.613492 7.824851 6.585485 45 H 5.472957 6.575044 6.869781 6.137581 4.942576 46 H 6.483342 7.473968 7.357756 6.198080 4.965612 47 H 6.792604 7.951977 8.113763 7.148280 5.834159 48 H 7.864323 8.971876 8.979249 7.865228 6.579196 26 27 28 29 30 26 C 0.000000 27 C 1.399396 0.000000 28 C 2.414855 1.389230 0.000000 29 C 2.836630 2.436495 1.388924 0.000000 30 C 2.452792 2.794434 2.387223 1.394495 0.000000 31 C 1.399310 2.384362 2.726080 2.399917 1.387952 32 H 5.691917 5.696972 6.537200 7.304163 7.301276 33 H 3.213940 3.727276 4.147855 4.158961 3.694077 34 H 3.211423 3.625968 5.013936 5.901271 5.659085 35 H 2.777197 4.057764 5.016405 5.075494 4.120807 36 H 7.341595 8.361969 9.648252 10.073902 9.252319 37 H 8.398557 9.214688 10.585606 11.230227 10.580470 38 H 10.119488 10.709239 12.097832 12.925766 12.452377 39 H 8.199809 8.248861 9.539621 10.671632 10.642642 40 H 5.942597 6.183756 7.527835 8.535857 8.370083 41 H 2.151494 1.081668 2.148539 3.409562 3.875969 42 H 3.920088 3.411681 2.150229 1.083693 2.168204 43 H 3.418774 3.877848 3.385446 2.168236 1.084000 44 H 2.747944 3.999347 4.938728 4.997737 4.062163 45 H 3.475494 4.511200 5.737462 6.159834 5.449385 46 H 3.340975 3.675204 4.755312 5.460143 5.240986 47 H 4.029991 4.752410 5.665408 5.987457 5.431271 48 H 2.690575 3.220755 3.956963 4.263913 3.872060 31 32 33 34 35 31 C 0.000000 32 H 6.544728 0.000000 33 H 3.185951 4.166393 0.000000 34 H 4.455152 4.999082 4.977249 0.000000 35 H 2.848382 7.154361 4.842005 3.507481 0.000000 36 H 7.892017 8.762650 8.602187 5.286001 5.219567 37 H 9.200027 8.411301 9.338753 5.701818 6.840389 38 H 11.100633 9.157378 10.962231 7.084839 8.967295 39 H 9.492769 7.396611 9.532572 5.047435 8.103726 40 H 7.172382 6.470534 7.616201 2.788474 5.647378 41 H 3.373305 5.351682 4.269078 3.186757 4.539664 42 H 3.394372 8.092234 4.923968 6.954245 6.082417 43 H 2.138231 8.088583 4.199395 6.579495 4.590735 44 H 2.816550 5.168867 2.698993 3.652656 2.582990 45 H 4.117620 4.605707 3.799551 2.566673 3.023730 46 H 4.263687 7.461411 6.314378 2.696585 3.066454 47 H 4.451340 8.633185 6.906279 3.925586 2.519983 48 H 3.086829 7.947848 5.820198 3.787008 2.478053 36 37 38 39 40 36 H 0.000000 37 H 2.314983 0.000000 38 H 4.719913 2.458952 0.000000 39 H 6.312485 4.962133 4.307698 0.000000 40 H 4.772430 4.303688 4.961848 2.473692 0.000000 41 H 8.268877 8.887164 10.179068 7.411305 5.503948 42 H 11.135312 12.312700 13.997650 11.649288 9.555375 43 H 9.757299 11.221018 13.196943 11.601485 9.285944 44 H 6.076109 7.163929 9.115733 8.332474 6.135182 45 H 4.866312 5.580705 7.397250 6.701244 4.619659 46 H 5.838097 6.916235 8.497596 6.424211 4.090395 47 H 5.378642 6.975615 8.878658 7.568761 5.183449 48 H 6.717898 8.140343 9.959011 8.132615 5.746573 41 42 43 44 45 41 H 0.000000 42 H 4.293111 0.000000 43 H 4.959491 2.528842 0.000000 44 H 4.486135 5.997541 4.539386 0.000000 45 H 4.592711 7.218627 6.095888 1.772042 0.000000 46 H 3.521522 6.413616 6.072877 4.789881 4.428509 47 H 4.924207 6.900736 6.008221 4.936993 4.836410 48 H 3.585942 5.159306 4.564376 4.439788 4.754091 46 47 48 46 H 0.000000 47 H 1.775065 0.000000 48 H 1.773589 1.770375 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2274086 0.0713838 0.0647726 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3449773579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.007496 0.002255 -0.001917 Rot= 1.000000 -0.000020 0.000128 -0.000198 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. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1339 712. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2956 908. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43485482 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000017608 -0.000140662 -0.000089013 2 9 -0.000060661 0.000007521 0.000081982 3 9 -0.000334265 0.000116118 0.000189997 4 8 -0.000245492 0.000032165 -0.000511312 5 7 -0.000660711 -0.000453081 -0.000215032 6 7 0.000073600 0.000365182 -0.000203407 7 7 -0.000364887 -0.000333959 0.000187935 8 7 -0.000100290 -0.000198015 -0.000056306 9 7 -0.000133745 0.000008128 -0.000087592 10 6 0.000469901 -0.000024455 0.000154966 11 6 0.000197191 0.000232263 0.000012965 12 6 0.000267038 0.000177731 0.000023054 13 6 0.000311741 -0.000087601 0.000133303 14 6 0.000129878 -0.000019023 0.000099579 15 6 0.000036571 0.000102686 0.000068982 16 6 0.000089287 0.000101501 0.000030503 17 6 0.000034118 0.000117526 0.000132469 18 6 -0.000031197 -0.000015206 -0.000066026 19 6 0.000183571 0.000011075 0.000106691 20 6 -0.000039149 0.000017776 0.000032934 21 6 0.000132033 -0.000076918 -0.000020683 22 6 -0.000060381 0.000048993 -0.000202417 23 6 0.000065530 -0.000083301 0.000050765 24 6 -0.000222229 0.000098572 0.000021274 25 6 0.000035740 -0.000038864 0.000042133 26 6 0.000046857 0.000031839 0.000045700 27 6 -0.000078650 0.000016623 0.000010871 28 6 0.000470492 -0.000174184 -0.000325289 29 6 -0.000101425 0.000032343 0.000109434 30 6 0.000073757 -0.000039561 0.000005295 31 6 0.000092624 -0.000003201 0.000001077 32 1 0.000087716 0.000020533 0.000039956 33 1 -0.000061666 -0.000016090 -0.000117303 34 1 -0.000050744 0.000048477 0.000334506 35 1 -0.000088187 0.000033768 -0.000086733 36 1 0.000003192 -0.000027116 0.000081882 37 1 -0.000075701 0.000053865 0.000021433 38 1 0.000009711 -0.000015905 0.000081765 39 1 0.000075405 -0.000035498 -0.000007716 40 1 -0.000004430 0.000025358 -0.000055301 41 1 0.000020974 0.000012933 0.000028298 42 1 0.000043283 -0.000000376 -0.000056588 43 1 -0.000063900 0.000030381 0.000007355 44 1 -0.000097404 0.000052101 -0.000018818 45 1 -0.000049534 0.000043221 0.000089157 46 1 0.000056883 -0.000022358 0.000012253 47 1 -0.000089871 -0.000066658 0.000016652 48 1 0.000025034 0.000033351 -0.000135632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660711 RMS 0.000151103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000400630 RMS 0.000085920 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.77D-05 DEPred=-3.12D-05 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 2.1213D-01 1.8327D-01 Trust test= 8.88D-01 RLast= 6.11D-02 DXMaxT set to 1.83D-01 ITU= 1 -1 1 -1 0 0 Eigenvalues --- 0.00228 0.00255 0.00440 0.00743 0.00890 Eigenvalues --- 0.01025 0.01102 0.01213 0.01499 0.01540 Eigenvalues --- 0.01631 0.01667 0.01720 0.01738 0.01865 Eigenvalues --- 0.02017 0.02022 0.02068 0.02086 0.02095 Eigenvalues --- 0.02117 0.02123 0.02129 0.02130 0.02160 Eigenvalues --- 0.02162 0.02168 0.02187 0.02189 0.02195 Eigenvalues --- 0.02207 0.02218 0.02226 0.02301 0.02403 Eigenvalues --- 0.02452 0.02505 0.02934 0.04240 0.04420 Eigenvalues --- 0.05053 0.05324 0.05380 0.05521 0.05562 Eigenvalues --- 0.05857 0.07004 0.07815 0.09651 0.12768 Eigenvalues --- 0.15926 0.15944 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16022 0.16202 0.17366 Eigenvalues --- 0.18427 0.18942 0.20176 0.21996 0.22125 Eigenvalues --- 0.22394 0.22911 0.22966 0.23550 0.23722 Eigenvalues --- 0.23819 0.23931 0.24597 0.24975 0.24996 Eigenvalues --- 0.24999 0.25000 0.25000 0.25122 0.25287 Eigenvalues --- 0.25640 0.26659 0.28202 0.28637 0.28999 Eigenvalues --- 0.29678 0.32025 0.32421 0.34030 0.34332 Eigenvalues --- 0.34446 0.34512 0.34708 0.34834 0.35240 Eigenvalues --- 0.35282 0.35362 0.35385 0.35418 0.35456 Eigenvalues --- 0.35520 0.35688 0.35769 0.35808 0.35942 Eigenvalues --- 0.37780 0.38832 0.40538 0.41153 0.41856 Eigenvalues --- 0.42331 0.43147 0.44227 0.44765 0.44824 Eigenvalues --- 0.46002 0.46077 0.46171 0.46376 0.46479 Eigenvalues --- 0.47161 0.47519 0.47720 0.48901 0.50738 Eigenvalues --- 0.51320 0.51823 0.52655 0.54881 0.58385 Eigenvalues --- 0.61691 0.63538 1.25467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.76263905D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.66892 0.10033 0.11983 0.04043 0.07048 Iteration 1 RMS(Cart)= 0.00567534 RMS(Int)= 0.00000526 Iteration 2 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31560 0.00004 0.00050 -0.00026 0.00024 3.31584 R2 3.26437 0.00008 -0.00007 0.00034 0.00027 3.26463 R3 2.57950 0.00009 -0.00005 0.00025 0.00020 2.57970 R4 2.55353 -0.00040 -0.00023 -0.00052 -0.00075 2.55278 R5 2.66855 -0.00032 -0.00017 -0.00041 -0.00058 2.66797 R6 1.84555 0.00028 -0.00042 0.00112 0.00070 1.84625 R7 2.57255 0.00022 0.00032 -0.00006 0.00026 2.57281 R8 2.55487 0.00006 -0.00002 0.00030 0.00028 2.55516 R9 2.74554 -0.00033 -0.00009 -0.00080 -0.00088 2.74466 R10 2.50363 -0.00003 -0.00008 0.00001 -0.00007 2.50356 R11 2.57709 -0.00007 0.00009 -0.00024 -0.00015 2.57694 R12 2.50238 -0.00005 0.00007 -0.00043 -0.00036 2.50202 R13 2.46650 -0.00005 -0.00015 0.00000 -0.00015 2.46634 R14 2.61958 0.00000 0.00013 -0.00024 -0.00011 2.61948 R15 2.19947 -0.00015 0.00002 -0.00015 -0.00012 2.19934 R16 2.04330 0.00010 -0.00002 0.00026 0.00024 2.04354 R17 2.04177 0.00011 -0.00008 0.00042 0.00034 2.04211 R18 2.95409 0.00002 0.00017 -0.00014 0.00003 2.95413 R19 2.06108 0.00011 -0.00010 0.00048 0.00037 2.06146 R20 2.06009 0.00008 -0.00013 0.00048 0.00035 2.06044 R21 2.97957 0.00003 -0.00004 0.00000 -0.00005 2.97952 R22 2.89504 -0.00008 -0.00001 -0.00010 -0.00011 2.89493 R23 2.91582 -0.00001 -0.00011 0.00016 0.00005 2.91588 R24 2.85488 0.00007 0.00013 -0.00010 0.00004 2.85492 R25 2.06490 0.00011 -0.00008 0.00045 0.00038 2.06528 R26 2.06342 0.00006 -0.00013 0.00039 0.00026 2.06368 R27 2.06556 0.00011 -0.00016 0.00061 0.00044 2.06600 R28 2.06385 0.00014 -0.00005 0.00047 0.00041 2.06426 R29 2.59482 -0.00002 -0.00004 0.00004 0.00000 2.59482 R30 2.04020 0.00007 -0.00006 0.00030 0.00023 2.04043 R31 2.78541 -0.00004 -0.00003 -0.00004 -0.00008 2.78533 R32 2.70717 0.00004 -0.00014 0.00029 0.00015 2.70733 R33 2.65770 -0.00005 0.00008 -0.00023 -0.00015 2.65755 R34 2.65615 -0.00003 0.00015 -0.00029 -0.00014 2.65601 R35 2.62278 -0.00005 -0.00015 0.00015 0.00000 2.62278 R36 2.04954 0.00009 -0.00009 0.00041 0.00032 2.04986 R37 2.65667 0.00000 0.00012 -0.00018 -0.00006 2.65661 R38 2.04893 0.00008 -0.00005 0.00030 0.00025 2.04919 R39 2.65461 -0.00002 0.00006 -0.00014 -0.00008 2.65454 R40 2.62508 -0.00004 -0.00015 0.00015 0.00001 2.62509 R41 2.04906 0.00008 -0.00003 0.00027 0.00024 2.04930 R42 2.04709 0.00005 -0.00008 0.00028 0.00020 2.04729 R43 2.64447 0.00003 0.00001 0.00006 0.00007 2.64454 R44 2.64431 -0.00010 -0.00009 -0.00007 -0.00015 2.64416 R45 2.62526 0.00009 0.00005 0.00012 0.00017 2.62544 R46 2.04406 0.00002 -0.00003 0.00011 0.00008 2.04414 R47 2.62469 0.00006 0.00012 -0.00001 0.00011 2.62480 R48 2.63521 0.00001 -0.00014 0.00020 0.00006 2.63528 R49 2.04788 0.00006 -0.00004 0.00024 0.00020 2.04809 R50 2.62285 -0.00002 0.00001 -0.00003 -0.00003 2.62282 R51 2.04846 0.00006 -0.00008 0.00030 0.00022 2.04869 A1 1.55818 0.00006 0.00012 -0.00008 0.00003 1.55822 A2 1.86619 -0.00016 -0.00062 0.00059 -0.00003 1.86616 A3 1.91020 -0.00024 -0.00033 -0.00026 -0.00059 1.90961 A4 2.10770 0.00015 -0.00029 0.00037 0.00008 2.10778 A5 2.26498 0.00009 0.00059 -0.00008 0.00051 2.26549 A6 1.78502 0.00034 0.00062 0.00018 0.00081 1.78582 A7 1.78510 0.00037 0.00057 0.00024 0.00081 1.78591 A8 1.96621 0.00005 0.00001 0.00010 0.00011 1.96632 A9 2.01355 -0.00040 -0.00073 -0.00018 -0.00092 2.01263 A10 2.12067 0.00022 0.00040 0.00017 0.00057 2.12124 A11 2.14895 0.00018 0.00033 0.00001 0.00034 2.14928 A12 1.93091 -0.00007 -0.00013 0.00002 -0.00011 1.93080 A13 2.14586 0.00001 -0.00017 0.00024 0.00007 2.14593 A14 2.20636 0.00006 0.00030 -0.00024 0.00006 2.20642 A15 1.97772 -0.00023 -0.00046 -0.00016 -0.00062 1.97711 A16 1.89725 0.00006 0.00044 -0.00054 -0.00009 1.89716 A17 1.85384 0.00008 0.00027 0.00005 0.00032 1.85415 A18 1.92393 0.00002 -0.00034 0.00009 -0.00025 1.92368 A19 1.91143 0.00013 0.00045 0.00034 0.00079 1.91222 A20 1.89704 -0.00006 -0.00035 0.00022 -0.00012 1.89692 A21 1.91790 0.00010 0.00065 0.00028 0.00093 1.91883 A22 1.92403 -0.00009 -0.00053 0.00035 -0.00018 1.92385 A23 1.86799 0.00003 0.00001 -0.00002 -0.00001 1.86798 A24 1.90739 0.00012 0.00023 -0.00004 0.00019 1.90758 A25 1.91768 -0.00017 -0.00061 -0.00013 -0.00073 1.91695 A26 1.92863 0.00000 0.00024 -0.00044 -0.00020 1.92843 A27 1.94932 -0.00010 -0.00033 -0.00003 -0.00036 1.94896 A28 1.93549 0.00016 0.00002 0.00035 0.00037 1.93587 A29 1.88070 -0.00003 0.00027 -0.00032 -0.00006 1.88064 A30 1.91061 -0.00006 0.00030 -0.00049 -0.00019 1.91042 A31 1.89887 0.00002 -0.00013 -0.00002 -0.00015 1.89872 A32 1.88726 0.00001 -0.00013 0.00054 0.00041 1.88767 A33 1.92483 -0.00003 -0.00011 -0.00007 -0.00018 1.92464 A34 1.92564 0.00001 -0.00003 0.00021 0.00019 1.92582 A35 1.93170 0.00001 0.00004 -0.00002 0.00003 1.93173 A36 1.89652 0.00001 0.00011 -0.00010 0.00001 1.89652 A37 1.89535 -0.00001 0.00005 -0.00022 -0.00017 1.89518 A38 1.88889 0.00000 -0.00006 0.00019 0.00013 1.88902 A39 1.97983 -0.00007 -0.00018 0.00008 -0.00010 1.97973 A40 2.13629 0.00007 -0.00055 0.00051 -0.00004 2.13625 A41 2.16672 0.00000 0.00071 -0.00061 0.00011 2.16683 A42 1.93193 -0.00010 -0.00015 -0.00001 -0.00017 1.93176 A43 2.10449 0.00010 0.00017 0.00019 0.00036 2.10485 A44 2.24653 0.00000 -0.00003 -0.00022 -0.00024 2.24629 A45 1.98854 0.00006 0.00021 -0.00006 0.00014 1.98869 A46 2.08791 -0.00005 -0.00010 -0.00011 -0.00021 2.08770 A47 2.20664 -0.00001 -0.00011 0.00018 0.00007 2.20672 A48 2.11580 0.00005 0.00000 0.00026 0.00026 2.11607 A49 2.09631 -0.00004 -0.00005 -0.00008 -0.00013 2.09618 A50 2.07107 -0.00001 0.00005 -0.00019 -0.00013 2.07093 A51 2.11066 0.00000 -0.00003 0.00010 0.00006 2.11072 A52 2.09730 -0.00002 0.00012 -0.00031 -0.00019 2.09711 A53 2.07508 0.00002 -0.00009 0.00021 0.00012 2.07520 A54 2.09253 0.00004 -0.00005 0.00030 0.00025 2.09278 A55 2.09950 0.00001 -0.00007 0.00021 0.00014 2.09964 A56 2.09111 -0.00005 0.00013 -0.00051 -0.00038 2.09073 A57 2.09571 0.00004 -0.00007 0.00029 0.00022 2.09593 A58 2.09839 0.00004 -0.00005 0.00032 0.00027 2.09866 A59 2.08908 -0.00009 0.00012 -0.00061 -0.00049 2.08859 A60 2.09317 0.00006 -0.00008 0.00046 0.00037 2.09355 A61 2.09120 -0.00006 0.00013 -0.00053 -0.00041 2.09080 A62 2.09881 -0.00001 -0.00004 0.00008 0.00003 2.09884 A63 2.10981 -0.00002 0.00000 -0.00006 -0.00006 2.10975 A64 2.08255 -0.00001 0.00006 -0.00026 -0.00020 2.08235 A65 2.09080 0.00003 -0.00006 0.00032 0.00026 2.09106 A66 2.10337 0.00013 0.00023 0.00011 0.00035 2.10371 A67 2.14032 -0.00017 -0.00020 -0.00025 -0.00045 2.13988 A68 2.03940 0.00004 -0.00004 0.00013 0.00009 2.03950 A69 2.09415 0.00001 0.00006 0.00006 0.00011 2.09426 A70 2.08942 -0.00002 -0.00001 -0.00010 -0.00010 2.08931 A71 2.09962 0.00001 -0.00005 0.00004 -0.00001 2.09960 A72 2.06929 0.00008 0.00006 0.00026 0.00032 2.06961 A73 2.07465 0.00001 0.00007 -0.00006 0.00001 2.07466 A74 2.13925 -0.00009 -0.00013 -0.00020 -0.00033 2.13891 A75 2.06140 0.00004 0.00008 0.00011 0.00019 2.06159 A76 2.10009 -0.00006 -0.00010 -0.00028 -0.00038 2.09971 A77 2.12170 0.00002 0.00001 0.00018 0.00019 2.12189 A78 2.08046 0.00000 -0.00003 0.00004 0.00001 2.08046 A79 2.12132 0.00004 0.00006 0.00017 0.00023 2.12156 A80 2.08141 -0.00004 -0.00003 -0.00021 -0.00024 2.08117 A81 2.08159 -0.00005 -0.00010 0.00005 -0.00005 2.08154 A82 2.04987 0.00005 0.00004 0.00008 0.00012 2.04999 A83 2.15172 0.00000 0.00006 -0.00013 -0.00007 2.15165 A84 3.14068 -0.00003 -0.00002 -0.00121 -0.00123 3.13945 A85 3.14165 0.00011 0.00049 0.00312 0.00360 3.14526 D1 -0.00163 0.00011 0.00086 0.00259 0.00345 0.00182 D2 3.11279 0.00006 0.00025 0.00191 0.00215 3.11494 D3 0.00831 -0.00010 -0.00072 -0.00260 -0.00332 0.00499 D4 -3.11207 -0.00003 -0.00033 -0.00063 -0.00096 -3.11303 D5 1.23957 -0.00001 -0.00358 -0.00229 -0.00587 1.23371 D6 -0.86375 -0.00016 -0.00395 -0.00263 -0.00658 -0.87033 D7 -2.96199 -0.00013 -0.00394 -0.00230 -0.00623 -2.96823 D8 0.00192 -0.00003 -0.00003 -0.00053 -0.00056 0.00136 D9 3.11951 -0.00002 -0.00124 0.00075 -0.00049 3.11902 D10 -0.00295 0.00001 -0.00009 0.00031 0.00022 -0.00273 D11 -3.13416 -0.00003 -0.00003 -0.00094 -0.00096 -3.13513 D12 -3.11771 0.00000 0.00130 -0.00114 0.00016 -3.11755 D13 0.03426 -0.00003 0.00136 -0.00238 -0.00102 0.03324 D14 -1.56148 -0.00007 -0.00152 -0.00034 -0.00185 -1.56333 D15 2.57631 0.00001 -0.00109 0.00005 -0.00104 2.57526 D16 0.53779 0.00001 -0.00105 0.00003 -0.00103 0.53677 D17 1.55067 -0.00007 -0.00303 0.00124 -0.00179 1.54887 D18 -0.59474 0.00002 -0.00261 0.00162 -0.00099 -0.59572 D19 -2.63325 0.00001 -0.00257 0.00160 -0.00097 -2.63422 D20 -0.00034 0.00004 0.00013 0.00061 0.00074 0.00039 D21 3.13417 0.00000 -0.00013 0.00007 -0.00006 3.13411 D22 -0.00135 -0.00003 -0.00018 -0.00044 -0.00062 -0.00197 D23 -3.13574 0.00001 0.00009 0.00011 0.00019 -3.13554 D24 0.00252 0.00001 0.00015 0.00006 0.00022 0.00274 D25 3.13329 0.00005 0.00009 0.00136 0.00145 3.13474 D26 -0.00554 -0.00009 -0.00076 -0.00184 -0.00260 -0.00814 D27 -3.11942 -0.00004 -0.00011 -0.00116 -0.00127 -3.12069 D28 0.01230 0.00001 0.00019 -0.00023 -0.00003 0.01226 D29 3.14063 0.00002 0.00026 0.00017 0.00042 3.14105 D30 0.90560 0.00005 0.00280 -0.00006 0.00274 0.90833 D31 3.01895 0.00008 0.00271 0.00051 0.00322 3.02217 D32 -1.14534 0.00005 0.00277 -0.00013 0.00263 -1.14271 D33 3.03619 -0.00002 0.00280 -0.00080 0.00200 3.03819 D34 -1.13364 0.00001 0.00271 -0.00023 0.00248 -1.13116 D35 0.98526 -0.00002 0.00277 -0.00087 0.00189 0.98715 D36 -1.16063 0.00001 0.00245 -0.00026 0.00219 -1.15844 D37 0.95273 0.00003 0.00235 0.00032 0.00267 0.95540 D38 3.07162 0.00001 0.00241 -0.00033 0.00208 3.07371 D39 -1.05407 0.00002 -0.00094 0.00173 0.00078 -1.05329 D40 1.08216 -0.00002 -0.00078 0.00132 0.00055 1.08271 D41 -3.13863 0.00007 -0.00076 0.00198 0.00122 -3.13742 D42 3.11949 -0.00013 -0.00157 0.00119 -0.00038 3.11912 D43 -1.02746 -0.00017 -0.00140 0.00079 -0.00061 -1.02807 D44 1.03493 -0.00008 -0.00138 0.00144 0.00006 1.03499 D45 1.00724 0.00000 -0.00112 0.00165 0.00053 1.00778 D46 -3.13971 -0.00003 -0.00095 0.00125 0.00030 -3.13941 D47 -1.07732 0.00006 -0.00093 0.00190 0.00097 -1.07635 D48 -0.01398 -0.00003 0.00029 0.00011 0.00040 -0.01358 D49 -3.14068 -0.00003 0.00016 0.00073 0.00090 -3.13979 D50 2.06777 0.00001 0.00075 0.00036 0.00111 2.06888 D51 -1.05893 0.00002 0.00061 0.00099 0.00160 -1.05733 D52 -2.10929 0.00005 0.00079 -0.00005 0.00074 -2.10854 D53 1.04720 0.00006 0.00066 0.00057 0.00123 1.04843 D54 1.00532 0.00005 0.00094 -0.00051 0.00043 1.00575 D55 3.10060 0.00005 0.00098 -0.00054 0.00044 3.10103 D56 -1.09241 0.00007 0.00091 -0.00017 0.00074 -1.09167 D57 -1.14510 -0.00003 0.00092 -0.00059 0.00033 -1.14477 D58 0.95017 -0.00003 0.00097 -0.00062 0.00034 0.95052 D59 3.04036 -0.00002 0.00090 -0.00026 0.00064 3.04100 D60 3.07911 -0.00003 0.00098 -0.00094 0.00004 3.07915 D61 -1.10880 -0.00003 0.00103 -0.00098 0.00005 -1.10875 D62 0.98139 -0.00001 0.00096 -0.00061 0.00035 0.98174 D63 2.36222 0.00003 0.00316 -0.00577 -0.00261 2.35961 D64 -0.80950 -0.00003 0.00247 -0.00652 -0.00406 -0.81355 D65 -1.76239 -0.00004 0.00297 -0.00592 -0.00295 -1.76533 D66 1.34908 -0.00010 0.00227 -0.00666 -0.00439 1.34469 D67 0.30382 -0.00004 0.00291 -0.00591 -0.00300 0.30082 D68 -2.86789 -0.00010 0.00221 -0.00666 -0.00445 -2.87234 D69 -0.01327 0.00007 0.00046 0.00218 0.00264 -0.01062 D70 -3.14053 0.00007 0.00039 0.00176 0.00215 -3.13837 D71 3.10492 -0.00001 0.00004 0.00001 0.00006 3.10498 D72 -0.02234 -0.00001 -0.00003 -0.00041 -0.00043 -0.02278 D73 2.87797 0.00000 0.00087 -0.00081 0.00006 2.87803 D74 -0.26630 -0.00001 0.00082 -0.00097 -0.00014 -0.26644 D75 -0.27869 0.00000 0.00095 -0.00037 0.00058 -0.27811 D76 2.86022 0.00000 0.00090 -0.00052 0.00037 2.86060 D77 3.12854 -0.00001 -0.00002 -0.00037 -0.00039 3.12815 D78 -0.03179 -0.00001 0.00006 -0.00066 -0.00060 -0.03239 D79 -0.01041 0.00000 0.00003 -0.00022 -0.00019 -0.01060 D80 3.11245 -0.00001 0.00011 -0.00051 -0.00040 3.11205 D81 -3.13155 0.00001 0.00003 0.00036 0.00039 -3.13116 D82 0.00203 0.00001 -0.00014 0.00079 0.00065 0.00268 D83 0.00743 0.00000 -0.00003 0.00022 0.00019 0.00762 D84 3.14101 0.00001 -0.00019 0.00065 0.00045 3.14147 D85 0.00609 0.00000 -0.00002 0.00005 0.00003 0.00613 D86 3.13837 0.00000 0.00005 -0.00007 -0.00002 3.13834 D87 -3.11700 0.00001 -0.00010 0.00035 0.00025 -3.11675 D88 0.01527 0.00000 -0.00004 0.00023 0.00019 0.01546 D89 3.13995 0.00000 0.00008 0.00009 0.00017 3.14012 D90 0.00134 0.00000 0.00000 0.00012 0.00012 0.00146 D91 0.00763 0.00000 0.00002 0.00020 0.00022 0.00786 D92 -3.13097 0.00000 -0.00006 0.00023 0.00018 -3.13080 D93 3.14031 0.00000 -0.00008 -0.00009 -0.00017 3.14014 D94 0.00160 0.00000 0.00003 -0.00029 -0.00026 0.00134 D95 -0.00427 0.00000 0.00000 -0.00012 -0.00012 -0.00439 D96 3.14020 0.00000 0.00012 -0.00033 -0.00021 3.13999 D97 -0.00019 0.00000 0.00001 -0.00005 -0.00004 -0.00022 D98 -3.13373 0.00000 0.00018 -0.00048 -0.00030 -3.13403 D99 3.13851 0.00000 -0.00010 0.00016 0.00005 3.13856 D100 0.00497 0.00000 0.00006 -0.00027 -0.00021 0.00476 D101 -3.12806 0.00000 -0.00004 0.00005 0.00002 -3.12804 D102 0.01134 -0.00001 0.00008 -0.00051 -0.00043 0.01091 D103 -0.00053 -0.00001 0.00009 -0.00054 -0.00045 -0.00098 D104 3.13888 -0.00002 0.00021 -0.00111 -0.00090 3.13798 D105 -0.01155 0.00000 0.00008 -0.00049 -0.00041 -0.01195 D106 3.12816 0.00000 -0.00012 -0.00003 -0.00015 3.12801 D107 -3.13876 0.00000 -0.00005 0.00012 0.00007 -3.13869 D108 0.00095 0.00001 -0.00025 0.00057 0.00032 0.00127 D109 -3.14135 0.00000 -0.00002 0.00021 0.00020 -3.14115 D110 -0.00026 0.00001 0.00011 0.00024 0.00035 0.00009 D111 0.00245 0.00001 -0.00014 0.00078 0.00065 0.00309 D112 -3.13965 0.00002 -0.00001 0.00081 0.00080 -3.13885 D113 -3.14144 0.00000 -0.00003 0.00010 0.00007 -3.14137 D114 -0.00064 0.00000 0.00005 -0.00005 0.00000 -0.00063 D115 0.00066 0.00000 -0.00016 0.00008 -0.00008 0.00058 D116 3.14147 0.00000 -0.00008 -0.00007 -0.00015 3.14131 D117 -0.00025 0.00000 0.00001 -0.00007 -0.00006 -0.00031 D118 -3.14105 0.00000 0.00005 0.00000 0.00005 -3.14100 D119 -3.14105 0.00000 -0.00007 0.00009 0.00001 -3.14103 D120 0.00134 0.00000 -0.00003 0.00016 0.00012 0.00146 D121 3.13917 0.00000 0.00001 0.00018 0.00018 3.13936 D122 -0.00056 0.00000 0.00020 -0.00027 -0.00007 -0.00063 D123 -0.00319 0.00000 -0.00003 0.00011 0.00008 -0.00312 D124 3.14026 0.00000 0.00016 -0.00034 -0.00018 3.14008 Item Value Threshold Converged? Maximum Force 0.000401 0.000002 NO RMS Force 0.000086 0.000001 NO Maximum Displacement 0.026983 0.000006 NO RMS Displacement 0.005676 0.000004 NO Predicted change in Energy=-5.130462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977592 7.968674 6.695756 2 9 0 -2.016245 10.813346 2.784294 3 9 0 2.365293 9.373108 -0.104297 4 8 0 1.105430 8.435443 4.445184 5 7 0 1.124286 11.228997 5.090908 6 7 0 2.131144 10.951829 5.964419 7 7 0 2.713035 12.668970 4.595998 8 7 0 -0.485880 7.371091 6.501625 9 7 0 3.756445 4.180066 12.020671 10 6 0 3.053162 11.840232 5.624137 11 6 0 1.495073 12.251375 4.287469 12 6 0 -0.101544 10.450041 5.098682 13 6 0 -0.045931 9.201172 4.160064 14 6 0 -1.344577 8.332354 4.371345 15 6 0 -1.361289 7.098262 3.445260 16 6 0 -1.465804 7.884372 5.809052 17 6 0 -2.189531 7.266054 8.063155 18 6 0 -0.867232 7.019521 7.787094 19 6 0 2.977480 4.665542 11.305090 20 6 0 0.121960 6.423736 8.703071 21 6 0 -0.120494 6.342834 10.085966 22 6 0 0.808610 5.766198 10.940696 23 6 0 2.014915 5.259932 10.426070 24 6 0 2.272132 5.343321 9.047621 25 6 0 1.333783 5.919314 8.200607 26 6 0 0.065681 9.652581 2.700414 27 6 0 1.180160 9.300742 1.930638 28 6 0 1.277447 9.729774 0.612807 29 6 0 0.300589 10.509192 0.006561 30 6 0 -0.815639 10.868553 0.761281 31 6 0 -0.909976 10.438747 2.077615 32 1 0 4.001716 11.897001 6.140308 33 1 0 0.855362 12.653764 3.515047 34 1 0 0.960161 8.016885 5.315944 35 1 0 -2.207571 8.960433 4.136434 36 1 0 -2.740431 7.058181 8.968230 37 1 0 -1.035481 6.749220 10.503472 38 1 0 0.612376 5.711938 12.005794 39 1 0 3.202659 4.954788 8.648644 40 1 0 1.531485 5.976080 7.136933 41 1 0 1.964146 8.696686 2.367193 42 1 0 0.413890 10.823933 -1.024324 43 1 0 -1.611523 11.474850 0.343808 44 1 0 -0.930379 11.099418 4.813458 45 1 0 -0.250270 10.125981 6.129072 46 1 0 -0.473956 6.485009 3.615971 47 1 0 -2.249180 6.490271 3.638274 48 1 0 -1.377258 7.403199 2.396448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.931114 0.000000 3 F 8.761253 5.442070 0.000000 4 O 4.685511 4.261201 4.812924 0.000000 5 N 5.480022 3.918696 5.654607 2.867273 0.000000 6 N 5.960977 5.228117 6.275069 3.113256 1.361471 7 N 7.673656 5.393672 5.751208 4.530992 2.200587 8 N 2.569712 5.292419 7.468297 2.809638 4.412051 9 N 9.383790 12.752844 13.263402 9.084279 10.229237 10 C 7.246193 5.900686 6.274935 4.095873 2.092487 11 C 6.644253 4.081277 5.322529 3.839015 1.352130 12 C 4.120616 3.025634 5.857990 2.437714 1.452409 13 C 4.067361 2.893784 4.901870 1.411831 2.519514 14 C 2.863893 3.020793 5.905732 2.453286 3.873447 15 C 3.733065 3.829842 5.626872 2.978692 5.094037 16 C 1.754666 4.246297 7.201481 2.962273 4.290782 17 C 1.727569 6.362365 9.586102 5.031297 5.959912 18 C 2.558423 6.382895 8.846617 4.130932 5.381008 19 C 8.223108 11.633432 12.357590 8.048294 9.226555 20 C 4.002920 7.672843 9.555159 4.810799 6.094498 21 C 4.722276 8.768909 10.918019 6.140059 7.097511 22 C 6.099651 9.999020 11.722837 7.028844 8.010108 23 C 6.795414 10.270706 11.310597 6.832425 8.055241 24 C 6.323238 9.356314 10.000272 5.666113 7.184309 25 C 5.005238 8.031855 9.053404 4.526175 6.156853 26 C 5.297151 2.385126 3.637681 2.367853 3.052900 27 C 6.462789 3.637816 2.356000 2.660313 3.702512 28 C 7.629489 4.091198 1.350872 4.048703 4.724883 29 C 7.870580 3.629880 2.359233 4.964833 5.200690 30 C 6.949916 2.353101 3.619932 4.814735 4.758036 31 C 5.630588 1.365120 4.077219 3.698711 3.720572 32 H 8.028139 6.975171 6.931307 4.821235 3.134816 33 H 6.838020 3.488161 5.112949 4.326883 2.141406 34 H 4.172781 4.805044 5.761314 0.976994 3.224165 35 H 2.850728 2.301776 6.250214 3.368518 4.142303 36 H 2.459549 7.270955 10.664804 6.094706 6.882250 37 H 4.444948 8.778652 11.444422 6.643019 7.350431 38 H 6.795383 10.861403 12.772282 8.051299 8.860904 39 H 7.147921 9.795421 9.840564 5.846573 7.506185 40 H 4.949429 7.411546 8.041794 3.670900 5.652005 41 H 6.609632 4.527443 2.593593 2.263557 3.812688 42 H 8.902487 4.517880 2.599869 6.008213 6.169668 43 H 7.382862 2.560734 4.520308 5.782829 5.484529 44 H 4.187563 2.319149 6.166515 3.372966 2.077358 45 H 3.523264 3.844305 6.801682 2.744325 2.045441 46 H 4.237279 4.669566 5.499349 2.643151 5.218739 47 H 3.473392 4.412769 6.603859 3.960834 5.995494 48 H 4.622216 3.491108 4.913344 3.380324 5.306088 6 7 8 9 10 6 N 0.000000 7 N 2.271507 0.000000 8 N 4.467560 6.475492 0.000000 9 N 9.229116 11.325898 7.657664 0.000000 10 C 1.324827 1.363658 5.767843 10.004419 0.000000 11 C 2.214851 1.324011 5.713478 11.404484 2.093648 12 C 2.446668 3.619142 3.405275 10.104979 3.487248 13 C 3.325680 4.452813 3.004274 10.072672 4.325797 14 C 4.634670 5.943140 2.489876 10.088315 5.763228 15 C 5.778687 6.996935 3.190948 10.404074 6.835288 16 C 4.729848 6.467346 1.305131 8.920649 6.008666 17 C 6.054574 8.077613 2.313403 7.780738 7.372770 18 C 5.270242 7.410646 1.386168 6.882156 6.579295 19 C 8.291951 10.446851 6.510616 1.163843 9.151782 20 C 5.660447 7.911047 2.472511 5.408328 6.885507 21 C 6.580263 8.842433 3.746774 4.842655 7.758955 22 C 7.307749 9.567146 4.894561 3.517370 8.378406 23 C 7.233086 9.453621 5.110013 2.596496 8.211995 24 C 6.401670 8.583500 4.266212 3.520707 7.385126 25 C 5.564399 7.775178 2.881903 4.846356 6.682195 26 C 4.075280 4.438504 4.467508 11.420918 4.717946 27 C 4.461148 4.560571 5.233848 11.604625 4.857888 28 C 5.555355 5.154182 6.584140 12.926100 5.720194 29 C 6.248433 5.616713 7.256174 14.012123 6.395739 30 C 5.980227 5.513447 6.729973 13.871326 6.289607 31 C 4.961744 4.943921 5.400207 12.641635 5.499858 32 H 2.103171 2.154421 6.383802 9.705149 1.081393 33 H 3.244013 2.149333 6.214919 12.351740 3.152843 34 H 3.225774 5.023225 1.978364 8.215458 4.369624 35 H 5.111910 6.178738 3.329318 10.981011 6.179143 36 H 6.922111 8.963128 3.356345 7.733714 8.222937 37 H 6.949276 9.164773 4.086999 5.644909 8.151276 38 H 8.140106 10.378735 5.852762 3.497431 9.178178 39 H 6.657156 8.727673 4.904440 3.503918 7.521923 40 H 5.147083 7.255839 2.533660 5.659241 6.244384 41 H 4.248952 4.615999 4.985315 10.807490 4.655697 42 H 7.197766 6.346514 8.328962 15.016176 7.225002 43 H 6.772914 6.181330 7.485094 14.777621 7.055116 44 H 3.274051 3.973065 4.116784 11.035745 4.132142 45 H 2.525919 4.195030 2.789934 9.280012 3.755832 46 H 5.679281 7.025577 3.018657 9.687520 6.719501 47 H 6.671108 7.982301 3.476184 10.567363 7.789773 48 H 6.134499 7.021172 4.200961 11.374057 7.052223 11 12 13 14 15 11 C 0.000000 12 C 2.540090 0.000000 13 C 3.419746 1.563256 0.000000 14 C 4.840390 2.561005 1.576695 0.000000 15 C 5.951697 3.944006 2.581346 1.543015 0.000000 16 C 5.491149 2.991402 2.543456 1.510756 2.493272 17 C 7.258480 4.825512 4.855289 3.934514 4.694581 18 C 6.723106 4.425190 4.311553 3.690356 4.370563 19 C 10.439798 9.025537 8.986899 8.955585 9.301611 20 C 7.439379 5.408577 5.327406 4.955542 5.504506 21 C 8.434659 6.460844 6.579664 6.173610 6.797737 22 C 9.316339 7.542936 7.648938 7.374126 7.916086 23 C 9.318419 7.732897 7.683964 7.575332 7.969312 24 C 8.425205 6.878011 6.644143 6.624383 6.904203 25 C 7.445379 5.675349 5.385183 5.259242 5.591660 26 C 3.363872 2.532902 1.531929 2.554181 3.019203 27 C 3.789467 3.605572 2.546281 3.642680 3.688354 28 C 4.461948 4.747997 3.822798 4.791076 4.680873 29 C 4.773695 5.108317 4.368360 5.147478 5.120637 30 C 4.436845 4.415669 3.863203 4.443495 4.660104 31 C 3.735417 3.127384 2.571917 3.144354 3.637715 32 H 3.137173 4.473860 5.250934 6.664742 7.684596 33 H 1.080640 2.877493 3.626122 4.924182 5.981807 34 H 4.390308 2.663582 1.936702 2.510698 3.119689 35 H 4.956075 2.753217 2.175133 1.092898 2.159073 36 H 8.174245 5.782893 5.913646 4.970239 5.692701 37 H 8.678485 6.616651 6.872416 6.340728 7.074344 38 H 10.154601 8.406396 8.611830 8.305483 8.893818 39 H 8.670403 7.329243 6.980865 7.097929 7.245641 40 H 6.892032 5.180500 4.663820 4.633815 4.822437 41 H 4.067346 3.847384 2.740311 3.885488 3.843919 42 H 5.605506 6.156026 5.451849 6.197856 6.083507 43 H 5.080000 5.093044 4.710042 5.115427 5.369929 44 H 2.736144 1.090876 2.193743 2.832608 4.250517 45 H 3.309837 1.090339 2.184953 2.739381 4.195747 46 H 6.130168 4.249541 2.802996 2.177442 1.092054 47 H 6.901537 4.735495 3.532076 2.179214 1.093279 48 H 5.943994 4.267641 2.848769 2.182800 1.092359 16 17 18 19 20 16 C 0.000000 17 C 2.446851 0.000000 18 C 2.240292 1.373121 0.000000 19 C 7.765956 6.631048 5.718332 0.000000 20 C 3.609681 2.542042 1.473931 4.244495 0.000000 21 C 4.741117 3.037270 2.510047 3.727870 1.406317 22 C 5.999449 4.417992 3.784768 2.459313 2.431216 23 C 6.349799 5.223529 4.285688 1.432657 2.811840 24 C 5.560345 4.957066 3.775471 2.460298 2.430895 25 C 4.173569 3.774433 2.495179 3.729812 1.405499 26 C 3.890455 6.288123 5.803245 10.362895 6.816194 27 C 4.904011 7.287148 6.610133 10.611116 7.433895 28 C 6.158888 8.578901 7.963386 11.952467 8.815748 29 C 6.608988 9.034785 8.606875 12.998874 9.610002 30 C 5.899834 8.257297 8.011227 12.807693 9.149181 31 C 4.556028 6.894195 6.655154 11.558049 7.815489 32 H 6.790044 7.967092 7.085787 8.945280 7.181706 33 H 5.779046 7.680110 7.277528 11.357809 8.140438 34 H 2.479117 4.246348 3.231205 7.153387 3.835797 35 H 2.122681 4.276726 4.346374 9.834656 5.719766 36 H 3.505378 1.079752 2.214825 6.624208 2.943826 37 H 4.848848 2.748472 2.734973 4.592184 2.164960 38 H 6.887519 5.080390 4.657944 2.679486 3.413963 39 H 6.200024 5.895800 4.644287 2.681618 3.413426 40 H 3.793230 4.045724 2.695426 4.602384 2.154053 41 H 4.926542 7.193312 6.340735 9.857128 6.978776 42 H 7.672633 10.100424 9.682763 14.018281 10.680317 43 H 6.540769 8.811151 8.706689 13.695814 9.919476 44 H 3.407991 5.180798 5.048966 9.940191 6.172399 45 H 2.569970 3.959873 3.574881 8.186936 4.524450 46 H 2.784167 4.830184 4.223581 8.622379 5.122251 47 H 2.696196 4.492768 4.404837 9.456620 5.592754 48 H 3.447497 5.726270 5.428297 10.287002 6.555951 21 22 23 24 25 21 C 0.000000 22 C 1.387914 0.000000 23 C 2.418330 1.405815 0.000000 24 C 2.793178 2.429908 1.404720 0.000000 25 C 2.418444 2.794161 2.418969 1.389136 0.000000 26 C 8.095398 9.141016 9.098387 7.982806 6.767385 27 C 8.772131 9.685669 9.444433 8.216144 7.125318 28 C 10.157084 11.072264 10.808491 9.559103 8.491024 29 C 10.914680 11.929349 11.792362 10.597828 9.448643 30 C 10.388220 11.501856 11.527221 10.427173 9.190134 31 C 9.029588 10.165650 10.250454 9.201638 7.934151 32 H 7.963015 8.415841 8.146522 7.375273 6.862612 33 H 9.162811 10.128228 10.187029 9.276809 8.218040 34 H 5.169465 6.060230 5.901414 4.774371 3.586179 35 H 6.826760 8.099288 8.431051 7.567760 6.189273 36 H 2.936856 4.260931 5.288885 5.298380 4.299475 37 H 1.084740 2.134986 3.395421 3.877674 3.406661 38 H 2.149621 1.084383 2.160313 3.411958 3.878516 39 H 3.877617 3.412236 2.159420 1.084445 2.150290 40 H 3.400049 3.877526 3.400734 2.144683 1.083379 41 H 8.334615 9.133892 8.761242 7.481178 6.491524 42 H 11.991845 12.996083 12.830936 11.616119 10.488128 43 H 11.111723 12.277613 12.386617 11.332907 10.063205 44 H 7.147051 8.307247 8.618338 7.830508 6.590347 45 H 5.475952 6.578804 6.875587 6.144451 4.949397 46 H 6.481203 7.470827 7.353417 6.192517 4.960527 47 H 6.791595 7.949825 8.109896 7.142743 5.829108 48 H 7.863366 8.970059 8.976373 7.861249 6.575707 26 27 28 29 30 26 C 0.000000 27 C 1.399432 0.000000 28 C 2.415045 1.389321 0.000000 29 C 2.836513 2.436405 1.388984 0.000000 30 C 2.452661 2.794395 2.387441 1.394528 0.000000 31 C 1.399228 2.384392 2.726376 2.399937 1.387937 32 H 5.688820 5.694126 6.532365 7.297069 7.293734 33 H 3.208477 3.722714 4.141361 4.149269 3.682724 34 H 3.211946 3.627255 5.015392 5.902217 5.659543 35 H 2.776490 4.056854 5.015295 5.073989 4.119472 36 H 7.341029 8.362285 9.648516 10.073172 9.250826 37 H 8.398201 9.214814 10.585773 11.229764 10.579581 38 H 10.120161 10.710306 12.098987 12.926424 12.452670 39 H 8.203130 8.252843 9.543669 10.675159 10.645649 40 H 5.945415 6.187270 7.531201 8.538525 8.372230 41 H 2.151498 1.081711 2.148650 3.409572 3.875973 42 H 3.920074 3.411610 2.150142 1.083800 2.168436 43 H 3.418664 3.877921 3.385823 2.168503 1.084117 44 H 2.747804 4.000032 4.939220 4.996990 4.060371 45 H 3.475576 4.511540 5.737603 6.159175 5.448325 46 H 3.341103 3.674887 4.755513 5.460934 5.242276 47 H 4.029687 4.751330 5.664357 5.986852 5.431527 48 H 2.689645 3.218390 3.954970 4.263088 3.872708 31 32 33 34 35 31 C 0.000000 32 H 6.538861 0.000000 33 H 3.176308 4.167041 0.000000 34 H 4.455289 4.998594 4.975426 0.000000 35 H 2.847437 7.155012 4.838220 3.509423 0.000000 36 H 7.890460 8.767432 8.601017 5.287030 5.220035 37 H 9.199099 8.420819 9.342217 5.700878 6.841230 38 H 11.100856 9.173143 10.969994 7.084337 8.968370 39 H 9.495578 7.424592 9.546615 5.050953 8.104062 40 H 7.174457 6.492504 7.626708 2.794155 5.647115 41 H 3.373308 5.350711 4.266783 3.188299 4.539053 42 H 3.394557 8.084301 4.914170 6.955352 6.080962 43 H 2.138169 8.079980 4.187137 6.579758 4.589289 44 H 2.814558 5.169355 2.700136 3.650841 2.581635 45 H 4.116714 4.606085 3.800689 2.564100 3.026572 46 H 4.264820 7.462813 6.311165 2.700600 3.066599 47 H 4.451920 8.635196 6.902320 3.930012 2.520238 48 H 3.087808 7.946327 5.814146 3.789933 2.478296 36 37 38 39 40 36 H 0.000000 37 H 2.315012 0.000000 38 H 4.720220 2.459341 0.000000 39 H 6.312425 4.962076 4.307354 0.000000 40 H 4.772196 4.303561 4.961888 2.474091 0.000000 41 H 8.269912 8.887600 10.180307 7.415683 5.508114 42 H 11.134710 12.312353 13.998423 11.652914 9.558076 43 H 9.755105 11.219723 13.196924 11.604218 9.287709 44 H 6.072069 7.163206 9.117824 8.339492 6.140676 45 H 4.865503 5.581617 7.400257 6.709114 4.627323 46 H 5.840558 6.915402 8.495110 6.417700 4.083869 47 H 5.382590 6.976465 8.877482 7.562014 5.176721 48 H 6.720536 8.140537 9.957838 8.127750 5.741922 41 42 43 44 45 41 H 0.000000 42 H 4.293117 0.000000 43 H 4.959606 2.529382 0.000000 44 H 4.487272 5.996886 4.536814 0.000000 45 H 4.593284 7.217985 6.094402 1.772277 0.000000 46 H 3.520697 6.414582 6.074506 4.789057 4.429717 47 H 4.923011 6.900173 6.008839 4.936044 4.839226 48 H 3.583148 5.158615 4.565802 4.438882 4.755642 46 47 48 46 H 0.000000 47 H 1.775372 0.000000 48 H 1.773771 1.770825 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275414 0.0713031 0.0647496 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2230790941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= -0.003764 0.001506 -0.002410 Rot= 1.000000 -0.000071 -0.000020 0.000089 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. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2976 907. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 922. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2218 1160. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43485960 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000061712 0.000110762 0.000061635 2 9 -0.000028756 0.000006074 -0.000011014 3 9 -0.000115392 0.000039253 0.000074768 4 8 -0.000123413 -0.000052739 0.000024394 5 7 -0.000098783 -0.000116034 -0.000034995 6 7 0.000037087 0.000041945 -0.000061804 7 7 -0.000102823 -0.000087912 -0.000002362 8 7 0.000086285 0.000036117 -0.000012667 9 7 0.000050075 0.000053748 -0.000015040 10 6 0.000104671 0.000009229 0.000094202 11 6 0.000059907 0.000139707 -0.000040030 12 6 0.000044186 0.000108882 0.000046918 13 6 0.000106199 -0.000030831 0.000092752 14 6 -0.000038844 -0.000073750 0.000002058 15 6 0.000025697 0.000008278 -0.000023305 16 6 -0.000039602 -0.000067230 -0.000067316 17 6 -0.000060542 -0.000114396 0.000051628 18 6 -0.000032722 0.000094766 -0.000021168 19 6 -0.000130552 -0.000092632 0.000005522 20 6 -0.000033031 0.000021736 0.000031132 21 6 0.000006609 -0.000024264 0.000068995 22 6 -0.000072330 0.000043487 0.000008420 23 6 0.000089261 0.000024154 -0.000016079 24 6 -0.000023508 0.000031195 -0.000054193 25 6 0.000091430 -0.000047314 -0.000028774 26 6 0.000076690 0.000022236 0.000024849 27 6 -0.000045942 0.000004701 0.000023519 28 6 0.000176607 -0.000073469 -0.000113764 29 6 -0.000084202 0.000048172 0.000042866 30 6 0.000011355 0.000009592 -0.000037206 31 6 0.000023999 -0.000032107 -0.000039077 32 1 -0.000011769 -0.000002878 -0.000003702 33 1 0.000008499 -0.000028946 0.000010567 34 1 -0.000030567 0.000075156 -0.000107107 35 1 0.000006899 -0.000043681 0.000000926 36 1 0.000013199 -0.000021183 -0.000015850 37 1 0.000019631 -0.000011628 0.000000878 38 1 -0.000009467 0.000006937 -0.000007520 39 1 -0.000001356 0.000000866 -0.000009843 40 1 -0.000003340 -0.000004830 0.000017460 41 1 -0.000002965 0.000002955 0.000005510 42 1 0.000006601 -0.000007746 0.000010661 43 1 0.000011673 -0.000009756 0.000012125 44 1 -0.000001941 -0.000059626 0.000038386 45 1 -0.000031787 0.000020479 -0.000017754 46 1 -0.000028163 0.000022979 0.000001128 47 1 0.000029701 0.000028928 -0.000010728 48 1 0.000003826 -0.000009384 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176607 RMS 0.000054579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000154379 RMS 0.000032271 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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= -4.78D-06 DEPred=-5.13D-06 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 3.0822D-01 5.7121D-02 Trust test= 9.32D-01 RLast= 1.90D-02 DXMaxT set to 1.83D-01 ITU= 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00229 0.00253 0.00430 0.00707 0.00897 Eigenvalues --- 0.01024 0.01102 0.01198 0.01523 0.01539 Eigenvalues --- 0.01632 0.01671 0.01737 0.01769 0.01870 Eigenvalues --- 0.02011 0.02021 0.02085 0.02093 0.02116 Eigenvalues --- 0.02118 0.02129 0.02129 0.02158 0.02160 Eigenvalues --- 0.02161 0.02168 0.02188 0.02194 0.02206 Eigenvalues --- 0.02218 0.02225 0.02290 0.02390 0.02403 Eigenvalues --- 0.02461 0.02858 0.02945 0.04300 0.04420 Eigenvalues --- 0.05080 0.05377 0.05497 0.05559 0.05635 Eigenvalues --- 0.05854 0.06912 0.07882 0.09666 0.12784 Eigenvalues --- 0.15773 0.15967 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16043 0.16495 0.17824 Eigenvalues --- 0.18451 0.19052 0.20327 0.21947 0.22095 Eigenvalues --- 0.22377 0.22728 0.22978 0.23425 0.23652 Eigenvalues --- 0.23787 0.24070 0.24539 0.24854 0.24996 Eigenvalues --- 0.24999 0.25000 0.25004 0.25127 0.25332 Eigenvalues --- 0.25667 0.26644 0.28225 0.28629 0.29019 Eigenvalues --- 0.29652 0.31396 0.32124 0.34260 0.34331 Eigenvalues --- 0.34502 0.34663 0.34805 0.34864 0.35225 Eigenvalues --- 0.35277 0.35350 0.35387 0.35440 0.35469 Eigenvalues --- 0.35552 0.35667 0.35804 0.35831 0.35953 Eigenvalues --- 0.37260 0.37764 0.40622 0.41132 0.41855 Eigenvalues --- 0.42359 0.42761 0.43644 0.44762 0.45098 Eigenvalues --- 0.45808 0.46078 0.46249 0.46413 0.46537 Eigenvalues --- 0.47214 0.47509 0.47873 0.49161 0.50522 Eigenvalues --- 0.51682 0.52391 0.53075 0.54350 0.58317 Eigenvalues --- 0.61538 0.63563 1.25404 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.57344766D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88638 0.09977 -0.00149 -0.00593 0.02127 Iteration 1 RMS(Cart)= 0.00205336 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31584 0.00002 0.00001 0.00006 0.00007 3.31591 R2 3.26463 0.00000 -0.00004 0.00016 0.00013 3.26476 R3 2.57970 0.00002 -0.00003 0.00014 0.00011 2.57981 R4 2.55278 -0.00014 0.00007 -0.00053 -0.00045 2.55232 R5 2.66797 -0.00015 0.00006 -0.00054 -0.00048 2.66749 R6 1.84625 -0.00012 -0.00012 0.00027 0.00015 1.84640 R7 2.57281 0.00004 0.00000 0.00010 0.00010 2.57290 R8 2.55516 0.00006 -0.00004 0.00025 0.00021 2.55537 R9 2.74466 -0.00003 0.00010 -0.00047 -0.00037 2.74428 R10 2.50356 -0.00002 0.00000 -0.00004 -0.00004 2.50352 R11 2.57694 0.00002 0.00002 -0.00007 -0.00005 2.57689 R12 2.50202 -0.00005 0.00006 -0.00029 -0.00024 2.50178 R13 2.46634 0.00001 0.00001 -0.00002 -0.00001 2.46633 R14 2.61948 0.00002 0.00002 -0.00003 -0.00001 2.61947 R15 2.19934 0.00000 0.00002 -0.00006 -0.00005 2.19930 R16 2.04354 -0.00001 -0.00003 0.00008 0.00005 2.04359 R17 2.04211 -0.00002 -0.00005 0.00013 0.00008 2.04220 R18 2.95413 0.00003 0.00001 0.00010 0.00011 2.95424 R19 2.06146 -0.00004 -0.00006 0.00012 0.00006 2.06151 R20 2.06044 -0.00002 -0.00005 0.00015 0.00010 2.06054 R21 2.97952 -0.00001 -0.00002 0.00012 0.00010 2.97962 R22 2.89493 0.00001 0.00001 -0.00004 -0.00002 2.89490 R23 2.91588 -0.00002 -0.00002 0.00000 -0.00001 2.91586 R24 2.85492 -0.00001 0.00000 0.00002 0.00002 2.85493 R25 2.06528 -0.00003 -0.00004 0.00010 0.00006 2.06533 R26 2.06368 -0.00004 -0.00004 0.00007 0.00003 2.06371 R27 2.06600 -0.00004 -0.00007 0.00016 0.00009 2.06609 R28 2.06426 0.00000 -0.00005 0.00020 0.00015 2.06441 R29 2.59482 -0.00001 0.00000 -0.00001 -0.00002 2.59481 R30 2.04043 -0.00002 -0.00003 0.00009 0.00006 2.04049 R31 2.78533 -0.00001 0.00001 -0.00004 -0.00004 2.78529 R32 2.70733 -0.00004 -0.00003 0.00002 -0.00001 2.70732 R33 2.65755 0.00003 0.00002 -0.00004 -0.00002 2.65754 R34 2.65601 0.00006 0.00003 0.00000 0.00003 2.65604 R35 2.62278 -0.00007 -0.00001 -0.00009 -0.00010 2.62267 R36 2.04986 -0.00002 -0.00005 0.00013 0.00008 2.04995 R37 2.65661 0.00005 0.00002 0.00003 0.00005 2.65666 R38 2.04919 -0.00001 -0.00003 0.00012 0.00009 2.04927 R39 2.65454 0.00003 0.00001 -0.00001 0.00001 2.65454 R40 2.62509 -0.00007 -0.00001 -0.00008 -0.00009 2.62499 R41 2.04930 0.00000 -0.00003 0.00013 0.00010 2.04940 R42 2.04729 -0.00002 -0.00003 0.00008 0.00004 2.04733 R43 2.64454 -0.00002 -0.00001 -0.00002 -0.00003 2.64452 R44 2.64416 0.00002 0.00001 0.00001 0.00001 2.64417 R45 2.62544 0.00002 -0.00002 0.00011 0.00010 2.62553 R46 2.04414 0.00000 -0.00001 0.00005 0.00004 2.04418 R47 2.62480 0.00004 0.00000 0.00009 0.00009 2.62489 R48 2.63528 -0.00006 -0.00002 -0.00004 -0.00005 2.63522 R49 2.04809 -0.00001 -0.00003 0.00008 0.00005 2.04814 R50 2.62282 -0.00001 0.00000 -0.00003 -0.00003 2.62279 R51 2.04869 -0.00002 -0.00003 0.00009 0.00005 2.04874 A1 1.55822 0.00004 0.00000 0.00012 0.00012 1.55834 A2 1.86616 -0.00010 -0.00006 -0.00035 -0.00041 1.86575 A3 1.90961 -0.00005 0.00003 -0.00029 -0.00025 1.90936 A4 2.10778 0.00001 -0.00002 0.00005 0.00004 2.10782 A5 2.26549 0.00004 -0.00002 0.00024 0.00022 2.26571 A6 1.78582 0.00006 -0.00003 0.00037 0.00035 1.78617 A7 1.78591 0.00008 -0.00003 0.00042 0.00039 1.78629 A8 1.96632 -0.00003 -0.00002 0.00002 0.00000 1.96632 A9 2.01263 -0.00008 0.00003 -0.00043 -0.00040 2.01223 A10 2.12124 0.00004 -0.00002 0.00025 0.00022 2.12146 A11 2.14928 0.00004 0.00000 0.00018 0.00018 2.14947 A12 1.93080 -0.00002 0.00000 -0.00007 -0.00008 1.93072 A13 2.14593 -0.00001 -0.00002 0.00003 0.00001 2.14594 A14 2.20642 0.00003 0.00002 0.00005 0.00007 2.20649 A15 1.97711 -0.00007 0.00002 -0.00033 -0.00031 1.97680 A16 1.89716 0.00005 0.00004 0.00017 0.00021 1.89737 A17 1.85415 0.00003 -0.00001 0.00022 0.00021 1.85436 A18 1.92368 0.00000 0.00001 -0.00010 -0.00009 1.92359 A19 1.91222 0.00002 -0.00006 0.00032 0.00027 1.91249 A20 1.89692 -0.00003 -0.00001 -0.00027 -0.00029 1.89663 A21 1.91883 0.00003 -0.00007 0.00049 0.00042 1.91925 A22 1.92385 -0.00007 -0.00002 -0.00043 -0.00045 1.92341 A23 1.86798 0.00000 0.00004 -0.00045 -0.00041 1.86756 A24 1.90758 0.00003 -0.00001 0.00041 0.00040 1.90799 A25 1.91695 -0.00002 0.00006 -0.00013 -0.00007 1.91688 A26 1.92843 0.00002 -0.00001 0.00010 0.00009 1.92852 A27 1.94896 -0.00004 0.00001 -0.00036 -0.00035 1.94861 A28 1.93587 -0.00007 -0.00005 -0.00007 -0.00013 1.93574 A29 1.88064 0.00005 0.00001 0.00021 0.00022 1.88086 A30 1.91042 0.00009 0.00005 0.00013 0.00018 1.91060 A31 1.89872 -0.00002 0.00001 -0.00011 -0.00010 1.89862 A32 1.88767 0.00000 -0.00003 0.00022 0.00018 1.88786 A33 1.92464 -0.00001 0.00001 -0.00013 -0.00012 1.92452 A34 1.92582 0.00000 -0.00003 0.00008 0.00006 1.92588 A35 1.93173 0.00002 0.00000 0.00009 0.00009 1.93182 A36 1.89652 0.00001 0.00001 0.00000 0.00001 1.89653 A37 1.89518 0.00000 0.00003 -0.00010 -0.00008 1.89511 A38 1.88902 0.00000 -0.00002 0.00005 0.00004 1.88906 A39 1.97973 -0.00002 0.00000 -0.00010 -0.00010 1.97963 A40 2.13625 0.00007 -0.00002 0.00028 0.00026 2.13650 A41 2.16683 -0.00005 0.00002 -0.00013 -0.00011 2.16672 A42 1.93176 -0.00005 0.00001 -0.00023 -0.00022 1.93153 A43 2.10485 0.00004 -0.00003 0.00032 0.00029 2.10514 A44 2.24629 0.00001 0.00003 -0.00007 -0.00004 2.24625 A45 1.98869 0.00006 0.00000 0.00018 0.00019 1.98887 A46 2.08770 -0.00003 0.00001 -0.00018 -0.00016 2.08754 A47 2.20672 -0.00003 -0.00002 -0.00002 -0.00004 2.20668 A48 2.11607 0.00001 -0.00003 0.00016 0.00013 2.11620 A49 2.09618 -0.00004 0.00001 -0.00016 -0.00015 2.09603 A50 2.07093 0.00002 0.00002 0.00000 0.00002 2.07095 A51 2.11072 -0.00001 -0.00001 0.00000 -0.00001 2.11071 A52 2.09711 0.00002 0.00003 -0.00005 -0.00002 2.09709 A53 2.07520 0.00000 -0.00002 0.00004 0.00002 2.07522 A54 2.09278 -0.00001 -0.00003 0.00009 0.00006 2.09284 A55 2.09964 -0.00001 -0.00002 0.00004 0.00002 2.09966 A56 2.09073 0.00002 0.00006 -0.00013 -0.00008 2.09065 A57 2.09593 -0.00002 -0.00003 0.00004 0.00001 2.09594 A58 2.09866 0.00000 -0.00004 0.00015 0.00011 2.09877 A59 2.08859 0.00002 0.00007 -0.00019 -0.00012 2.08848 A60 2.09355 -0.00001 -0.00005 0.00017 0.00011 2.09366 A61 2.09080 0.00002 0.00006 -0.00016 -0.00010 2.09069 A62 2.09884 0.00000 -0.00001 0.00000 -0.00001 2.09883 A63 2.10975 -0.00001 0.00001 -0.00007 -0.00007 2.10968 A64 2.08235 0.00001 0.00003 -0.00008 -0.00005 2.08230 A65 2.09106 0.00001 -0.00004 0.00015 0.00011 2.09117 A66 2.10371 -0.00002 0.00000 -0.00007 -0.00007 2.10364 A67 2.13988 0.00004 0.00001 0.00007 0.00009 2.13997 A68 2.03950 -0.00002 -0.00001 0.00000 -0.00001 2.03949 A69 2.09426 0.00002 -0.00001 0.00011 0.00010 2.09437 A70 2.08931 -0.00001 0.00001 -0.00012 -0.00011 2.08920 A71 2.09960 0.00000 0.00000 0.00001 0.00001 2.09961 A72 2.06961 0.00002 -0.00003 0.00020 0.00017 2.06978 A73 2.07466 0.00001 0.00000 0.00004 0.00004 2.07470 A74 2.13891 -0.00003 0.00003 -0.00024 -0.00020 2.13871 A75 2.06159 0.00002 -0.00002 0.00015 0.00013 2.06172 A76 2.09971 -0.00002 0.00004 -0.00025 -0.00021 2.09950 A77 2.12189 0.00000 -0.00002 0.00010 0.00008 2.12197 A78 2.08046 0.00000 -0.00001 -0.00001 -0.00001 2.08045 A79 2.12156 0.00001 -0.00002 0.00014 0.00011 2.12167 A80 2.08117 0.00000 0.00003 -0.00013 -0.00010 2.08107 A81 2.08154 0.00002 -0.00001 0.00013 0.00011 2.08166 A82 2.04999 -0.00004 0.00000 -0.00011 -0.00011 2.04989 A83 2.15165 0.00002 0.00002 -0.00002 0.00000 2.15164 A84 3.13945 0.00007 0.00007 0.00303 0.00309 3.14254 A85 3.14526 -0.00012 -0.00034 -0.00433 -0.00468 3.14058 D1 0.00182 -0.00007 -0.00030 -0.00202 -0.00232 -0.00049 D2 3.11494 -0.00003 -0.00020 -0.00017 -0.00036 3.11458 D3 0.00499 0.00007 0.00029 0.00207 0.00236 0.00735 D4 -3.11303 0.00003 0.00007 0.00122 0.00129 -3.11175 D5 1.23371 0.00001 0.00044 -0.00201 -0.00156 1.23215 D6 -0.87033 -0.00001 0.00051 -0.00256 -0.00205 -0.87238 D7 -2.96823 0.00000 0.00051 -0.00216 -0.00165 -2.96988 D8 0.00136 0.00001 0.00006 -0.00005 0.00001 0.00137 D9 3.11902 0.00001 -0.00003 0.00038 0.00035 3.11936 D10 -0.00273 0.00000 -0.00002 0.00014 0.00012 -0.00262 D11 -3.13513 -0.00001 0.00011 -0.00076 -0.00065 -3.13578 D12 -3.11755 0.00000 0.00008 -0.00034 -0.00026 -3.11781 D13 0.03324 -0.00001 0.00021 -0.00124 -0.00102 0.03222 D14 -1.56333 0.00000 0.00012 -0.00044 -0.00032 -1.56365 D15 2.57526 0.00001 0.00006 -0.00020 -0.00015 2.57512 D16 0.53677 0.00000 0.00006 -0.00008 -0.00003 0.53674 D17 1.54887 0.00000 0.00001 0.00009 0.00009 1.54897 D18 -0.59572 0.00001 -0.00006 0.00032 0.00026 -0.59546 D19 -2.63422 0.00001 -0.00006 0.00044 0.00038 -2.63383 D20 0.00039 -0.00001 -0.00007 -0.00005 -0.00013 0.00027 D21 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D22 -0.00197 0.00001 0.00006 0.00014 0.00020 -0.00177 D23 -3.13554 0.00000 -0.00001 0.00008 0.00007 -3.13547 D24 0.00274 -0.00001 -0.00002 -0.00016 -0.00018 0.00256 D25 3.13474 0.00000 -0.00016 0.00078 0.00062 3.13536 D26 -0.00814 0.00005 0.00022 0.00139 0.00161 -0.00653 D27 -3.12069 0.00001 0.00011 -0.00051 -0.00039 -3.12108 D28 0.01226 0.00001 0.00001 0.00026 0.00027 0.01254 D29 3.14105 -0.00001 -0.00002 -0.00074 -0.00076 3.14029 D30 0.90833 0.00002 0.00001 0.00160 0.00161 0.90994 D31 3.02217 -0.00003 -0.00006 0.00164 0.00158 3.02374 D32 -1.14271 0.00001 -0.00004 0.00194 0.00190 -1.14080 D33 3.03819 0.00003 0.00009 0.00151 0.00160 3.03979 D34 -1.13116 -0.00001 0.00002 0.00155 0.00157 -1.12959 D35 0.98715 0.00003 0.00004 0.00185 0.00189 0.98905 D36 -1.15844 0.00001 0.00004 0.00132 0.00136 -1.15708 D37 0.95540 -0.00003 -0.00003 0.00135 0.00133 0.95672 D38 3.07371 0.00001 0.00000 0.00165 0.00165 3.07536 D39 -1.05329 0.00000 -0.00039 0.00181 0.00142 -1.05187 D40 1.08271 0.00003 -0.00036 0.00168 0.00132 1.08403 D41 -3.13742 0.00002 -0.00042 0.00203 0.00161 -3.13581 D42 3.11912 -0.00002 -0.00029 0.00122 0.00092 3.12004 D43 -1.02807 0.00001 -0.00026 0.00109 0.00083 -1.02725 D44 1.03499 0.00000 -0.00032 0.00144 0.00111 1.03610 D45 1.00778 -0.00003 -0.00037 0.00105 0.00069 1.00846 D46 -3.13941 0.00000 -0.00033 0.00092 0.00059 -3.13882 D47 -1.07635 -0.00002 -0.00039 0.00127 0.00088 -1.07547 D48 -0.01358 -0.00004 -0.00080 -0.00059 -0.00139 -0.01497 D49 -3.13979 -0.00005 -0.00099 -0.00084 -0.00182 3.14157 D50 2.06888 -0.00001 -0.00082 -0.00034 -0.00117 2.06771 D51 -1.05733 -0.00003 -0.00101 -0.00059 -0.00160 -1.05893 D52 -2.10854 0.00003 -0.00080 0.00015 -0.00065 -2.10920 D53 1.04843 0.00002 -0.00098 -0.00010 -0.00108 1.04735 D54 1.00575 -0.00002 0.00006 0.00077 0.00082 1.00657 D55 3.10103 -0.00003 0.00006 0.00073 0.00079 3.10183 D56 -1.09167 -0.00002 0.00002 0.00092 0.00093 -1.09073 D57 -1.14477 0.00004 0.00008 0.00101 0.00109 -1.14368 D58 0.95052 0.00003 0.00008 0.00097 0.00106 0.95158 D59 3.04100 0.00004 0.00004 0.00116 0.00120 3.04220 D60 3.07915 0.00000 0.00009 0.00074 0.00082 3.07998 D61 -1.10875 0.00000 0.00009 0.00070 0.00079 -1.10796 D62 0.98174 0.00000 0.00005 0.00089 0.00094 0.98267 D63 2.35961 0.00000 0.00052 -0.00357 -0.00305 2.35656 D64 -0.81355 0.00004 0.00063 -0.00151 -0.00088 -0.81443 D65 -1.76533 -0.00004 0.00053 -0.00398 -0.00345 -1.76878 D66 1.34469 0.00000 0.00064 -0.00192 -0.00128 1.34341 D67 0.30082 -0.00002 0.00055 -0.00391 -0.00336 0.29746 D68 -2.87234 0.00002 0.00067 -0.00186 -0.00119 -2.87353 D69 -0.01062 -0.00006 -0.00024 -0.00178 -0.00202 -0.01264 D70 -3.13837 -0.00004 -0.00020 -0.00070 -0.00090 -3.13928 D71 3.10498 -0.00001 0.00001 -0.00083 -0.00083 3.10415 D72 -0.02278 0.00001 0.00004 0.00024 0.00028 -0.02249 D73 2.87803 0.00001 0.00004 0.00045 0.00049 2.87851 D74 -0.26644 0.00001 0.00006 0.00021 0.00027 -0.26617 D75 -0.27811 -0.00001 0.00000 -0.00068 -0.00068 -0.27880 D76 2.86060 -0.00001 0.00002 -0.00092 -0.00089 2.85970 D77 3.12815 0.00000 0.00004 -0.00028 -0.00024 3.12792 D78 -0.03239 0.00000 0.00008 -0.00040 -0.00033 -0.03271 D79 -0.01060 0.00000 0.00002 -0.00005 -0.00003 -0.01063 D80 3.11205 0.00000 0.00006 -0.00017 -0.00012 3.11193 D81 -3.13116 0.00000 -0.00004 0.00031 0.00026 -3.13090 D82 0.00268 0.00000 -0.00009 0.00038 0.00029 0.00297 D83 0.00762 0.00000 -0.00002 0.00008 0.00006 0.00768 D84 3.14147 0.00000 -0.00007 0.00015 0.00008 3.14155 D85 0.00613 0.00000 0.00000 -0.00011 -0.00011 0.00601 D86 3.13834 0.00000 0.00001 0.00001 0.00002 3.13836 D87 -3.11675 0.00000 -0.00004 0.00001 -0.00003 -3.11678 D88 0.01546 0.00000 -0.00003 0.00014 0.00011 0.01557 D89 3.14012 0.00001 -0.00002 0.00045 0.00044 3.14056 D90 0.00146 0.00000 -0.00002 0.00025 0.00023 0.00170 D91 0.00786 0.00001 -0.00003 0.00033 0.00030 0.00816 D92 -3.13080 0.00000 -0.00003 0.00012 0.00009 -3.13070 D93 3.14014 -0.00001 0.00001 -0.00042 -0.00041 3.13973 D94 0.00134 0.00000 0.00004 -0.00030 -0.00027 0.00107 D95 -0.00439 0.00000 0.00001 -0.00022 -0.00020 -0.00460 D96 3.13999 0.00000 0.00004 -0.00010 -0.00006 3.13993 D97 -0.00022 0.00000 0.00001 0.00006 0.00006 -0.00016 D98 -3.13403 0.00000 0.00005 -0.00001 0.00004 -3.13399 D99 3.13856 0.00000 -0.00002 -0.00006 -0.00008 3.13848 D100 0.00476 0.00000 0.00003 -0.00013 -0.00010 0.00465 D101 -3.12804 -0.00001 -0.00004 -0.00021 -0.00026 -3.12830 D102 0.01091 -0.00001 -0.00001 -0.00049 -0.00050 0.01041 D103 -0.00098 0.00001 0.00013 0.00002 0.00015 -0.00083 D104 3.13798 0.00001 0.00016 -0.00026 -0.00009 3.13789 D105 -0.01195 0.00000 0.00000 0.00007 0.00006 -0.01189 D106 3.12801 0.00000 0.00006 0.00008 0.00013 3.12814 D107 -3.13869 -0.00001 -0.00018 -0.00017 -0.00035 -3.13905 D108 0.00127 -0.00001 -0.00012 -0.00016 -0.00028 0.00099 D109 -3.14115 0.00000 -0.00005 0.00005 -0.00001 -3.14116 D110 0.00009 0.00000 -0.00006 0.00018 0.00011 0.00020 D111 0.00309 0.00000 -0.00009 0.00032 0.00024 0.00333 D112 -3.13885 0.00000 -0.00010 0.00046 0.00036 -3.13849 D113 -3.14137 0.00000 -0.00004 -0.00010 -0.00014 -3.14150 D114 -0.00063 0.00000 0.00001 0.00002 0.00004 -0.00060 D115 0.00058 -0.00001 -0.00003 -0.00023 -0.00026 0.00032 D116 3.14131 0.00000 0.00002 -0.00011 -0.00009 3.14122 D117 -0.00031 0.00000 0.00004 0.00009 0.00013 -0.00018 D118 -3.14100 0.00001 0.00006 0.00017 0.00023 -3.14077 D119 -3.14103 0.00000 -0.00001 -0.00003 -0.00004 -3.14108 D120 0.00146 0.00000 0.00000 0.00005 0.00005 0.00152 D121 3.13936 0.00001 0.00009 0.00012 0.00021 3.13957 D122 -0.00063 0.00000 0.00003 0.00011 0.00014 -0.00049 D123 -0.00312 0.00001 0.00008 0.00004 0.00012 -0.00300 D124 3.14008 0.00000 0.00002 0.00003 0.00005 3.14013 Item Value Threshold Converged? Maximum Force 0.000154 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.009117 0.000006 NO RMS Displacement 0.002054 0.000004 NO Predicted change in Energy=-1.300528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976775 7.972569 6.697340 2 9 0 -2.017496 10.811043 2.783622 3 9 0 2.367043 9.375389 -0.102592 4 8 0 1.105238 8.435106 4.445022 5 7 0 1.123893 11.229676 5.089661 6 7 0 2.132260 10.953522 5.961830 7 7 0 2.710890 12.670777 4.592716 8 7 0 -0.486132 7.371071 6.502259 9 7 0 3.758055 4.178172 12.017486 10 6 0 3.053227 11.842596 5.620537 11 6 0 1.492931 12.252440 4.285719 12 6 0 -0.101211 10.449967 5.099436 13 6 0 -0.045778 9.201156 4.160632 14 6 0 -1.344237 8.331890 4.371618 15 6 0 -1.359485 7.097516 3.445895 16 6 0 -1.465834 7.884496 5.809487 17 6 0 -2.189681 7.267655 8.064199 18 6 0 -0.867526 7.020555 7.787997 19 6 0 2.975536 4.661694 11.304504 20 6 0 0.121337 6.423900 8.703731 21 6 0 -0.120651 6.343241 10.086713 22 6 0 0.808095 5.765516 10.941008 23 6 0 2.013583 5.257703 10.425919 24 6 0 2.270320 5.341002 9.047369 25 6 0 1.332390 5.918111 8.200735 26 6 0 0.066051 9.652814 2.701090 27 6 0 1.181208 9.302017 1.931845 28 6 0 1.278746 9.730922 0.613936 29 6 0 0.301302 10.509392 0.007309 30 6 0 -0.815691 10.867573 0.761404 31 6 0 -0.910233 10.437741 2.077699 32 1 0 4.002428 11.900208 6.135484 33 1 0 0.852169 12.653981 3.513666 34 1 0 0.960395 8.017603 5.316447 35 1 0 -2.207518 8.959289 4.135805 36 1 0 -2.740580 7.059896 8.969338 37 1 0 -1.034998 6.750778 10.504611 38 1 0 0.612237 5.711421 12.006231 39 1 0 3.200267 4.951321 8.648018 40 1 0 1.529701 5.974779 7.136960 41 1 0 1.965691 8.699001 2.368996 42 1 0 0.414861 10.824126 -1.023580 43 1 0 -1.612139 11.472911 0.343545 44 1 0 -0.931101 11.098546 4.815352 45 1 0 -0.248415 10.125987 6.130125 46 1 0 -0.472245 6.484521 3.618119 47 1 0 -2.247559 6.489369 3.637853 48 1 0 -1.373932 7.402050 2.396861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928928 0.000000 3 F 8.761470 5.442014 0.000000 4 O 4.685051 4.261079 4.812180 0.000000 5 N 5.478034 3.919361 5.651840 2.868019 0.000000 6 N 5.960645 5.228936 6.270793 3.114145 1.361523 7 N 7.671514 5.393428 5.746628 4.532201 2.200519 8 N 2.569661 5.292139 7.468732 2.810134 4.413213 9 N 9.383994 12.752106 13.260553 9.083014 10.230214 10 C 7.245518 5.901222 6.269942 4.097254 2.092804 11 C 6.641648 4.081301 5.319659 3.840277 1.352242 12 C 4.118211 3.027461 5.857311 2.437918 1.452213 13 C 4.066332 2.894057 4.901749 1.411576 2.519150 14 C 2.864136 3.020134 5.906017 2.452747 3.873554 15 C 3.735403 3.829082 5.627386 2.976955 5.093514 16 C 1.754703 4.245570 7.201832 2.962321 4.291278 17 C 1.727636 6.361583 9.586592 5.031687 5.960308 18 C 2.558279 6.382319 8.846982 4.131372 5.381772 19 C 8.223008 11.634014 12.357630 8.049170 9.229910 20 C 4.002784 7.672634 9.555408 4.811405 6.096073 21 C 4.722288 8.768946 10.918080 6.140634 7.099061 22 C 6.099594 9.999212 11.722739 7.029427 8.012181 23 C 6.795327 10.271021 11.310606 6.833162 8.058018 24 C 6.322958 9.356348 10.000372 5.666789 7.187088 25 C 5.004987 8.031664 9.053647 4.526836 6.159138 26 C 5.296416 2.385262 3.637604 2.367281 3.051359 27 C 6.462677 3.637910 2.355954 2.659580 3.700129 28 C 7.629486 4.091382 1.350632 4.048020 4.722537 29 C 7.870055 3.629839 2.359094 4.964098 5.198631 30 C 6.948860 2.353061 3.619792 4.814136 4.756775 31 C 5.629276 1.365179 4.077106 3.698228 3.719778 32 H 8.028157 6.975725 6.925517 4.822686 3.135175 33 H 6.834632 3.487744 5.110903 4.327860 2.141550 34 H 4.172553 4.804824 5.760922 0.977072 3.224217 35 H 2.850760 2.300761 6.250100 3.368194 4.142800 36 H 2.459824 7.270284 10.665328 6.095158 6.882813 37 H 4.445063 8.778651 11.444441 6.643508 7.351396 38 H 6.795449 10.861775 12.772142 8.051919 8.862950 39 H 7.147652 9.795536 9.840722 5.847314 7.509393 40 H 4.949016 7.411046 8.042164 3.671500 5.654207 41 H 6.609859 4.527517 2.593710 2.262721 3.809850 42 H 8.902088 4.517889 2.599628 6.007465 6.167569 43 H 7.381418 2.560540 4.520235 5.782259 5.483671 44 H 4.183108 2.321818 6.167106 3.373090 2.077364 45 H 3.521773 3.846820 6.800793 2.744272 2.045465 46 H 4.238933 4.669366 5.501124 2.641401 5.218197 47 H 3.477370 4.411293 6.604134 3.959629 5.995410 48 H 4.624794 3.490701 4.912863 3.377640 5.304812 6 7 8 9 10 6 N 0.000000 7 N 2.271178 0.000000 8 N 4.470123 6.477206 0.000000 9 N 9.231444 11.329082 7.656726 0.000000 10 C 1.324807 1.363633 5.770532 10.008054 0.000000 11 C 2.214786 1.323887 5.714675 11.406350 2.093856 12 C 2.446565 3.618932 3.405243 10.103898 3.487326 13 C 3.325500 4.452436 3.004386 10.071229 4.325779 14 C 4.635489 5.942969 2.489809 10.086925 5.763900 15 C 5.778494 6.996027 3.190445 10.401151 6.834975 16 C 4.731639 6.467924 1.305126 8.919927 6.010339 17 C 6.056794 8.078398 2.313532 7.781320 7.374935 18 C 5.272744 7.412145 1.386163 6.882130 6.581965 19 C 8.297131 10.452920 6.510409 1.163818 9.158541 20 C 5.663860 7.913893 2.472374 5.408325 6.889437 21 C 6.583689 8.845300 3.746775 4.843528 7.762934 22 C 7.311705 9.571001 4.894418 3.518626 8.383253 23 C 7.237716 9.458655 5.109795 2.596470 8.217869 24 C 6.406247 8.588577 4.265771 3.519534 7.390998 25 C 5.568470 7.779239 2.881482 4.845495 6.687169 26 C 4.073510 4.436386 4.467678 11.419187 4.716093 27 C 4.457886 4.557270 5.234239 11.602331 4.854425 28 C 5.551865 5.150192 6.584530 12.923659 5.716118 29 C 6.245476 5.612812 7.256272 14.009919 6.392093 30 C 5.978481 5.510651 6.729899 13.869629 6.287318 31 C 4.960773 4.942094 5.400098 12.640193 5.498576 32 H 2.103306 2.154526 6.387079 9.710175 1.081421 33 H 3.244025 2.149296 6.215454 12.353075 3.153079 34 H 3.226361 5.023947 1.979039 8.214138 4.370697 35 H 5.113218 6.178563 3.329521 10.980347 6.180075 36 H 6.924593 8.964113 3.356463 7.734843 8.225380 37 H 6.952082 9.166710 4.087156 5.646278 8.154408 38 H 8.144009 10.382542 5.852740 3.499593 9.182964 39 H 6.662031 8.733554 4.903979 3.501743 7.528408 40 H 5.150912 7.259806 2.532995 5.657993 6.249156 41 H 4.244888 4.612512 4.985850 10.804806 4.651607 42 H 7.194592 6.342291 8.329083 15.013828 7.220980 43 H 6.771663 6.178909 7.484834 14.776099 7.053294 44 H 3.274083 3.973106 4.115547 11.034061 4.132408 45 H 2.526015 4.194886 2.790082 9.278434 3.755964 46 H 5.678767 7.025094 3.017353 9.683183 6.719196 47 H 6.671757 7.981716 3.476325 10.565381 7.790148 48 H 6.133135 7.019048 4.200410 11.370449 7.050552 11 12 13 14 15 11 C 0.000000 12 C 2.540144 0.000000 13 C 3.419592 1.563316 0.000000 14 C 4.840208 2.561462 1.576748 0.000000 15 C 5.951036 3.944158 2.581081 1.543008 0.000000 16 C 5.491366 2.991323 2.543398 1.510766 2.493434 17 C 7.258556 4.824794 4.855160 3.934785 4.695413 18 C 6.723863 4.424530 4.311388 3.690325 4.370561 19 C 10.444179 9.026259 8.987210 8.955204 9.299643 20 C 7.441235 5.408298 5.327366 4.955355 5.503765 21 C 8.436458 6.460535 6.579644 6.173670 6.797360 22 C 9.318908 7.542870 7.648936 7.373988 7.915134 23 C 9.321989 7.733264 7.684113 7.574968 7.967636 24 C 8.428857 6.878362 6.644193 6.623676 6.901981 25 C 7.448278 5.675472 5.385180 5.258593 5.589785 26 C 3.362305 2.532883 1.531916 2.554294 3.019344 27 C 3.787201 3.605000 2.546205 3.643008 3.688807 28 C 4.459363 4.747738 3.822835 4.791398 4.681355 29 C 4.771058 5.108356 4.368299 5.147475 5.120838 30 C 4.434906 4.416265 3.863219 4.443274 4.659993 31 C 3.734125 3.128189 2.571972 3.144047 3.637430 32 H 3.137399 4.473974 5.250990 6.665654 7.684390 33 H 1.080683 2.877720 3.625862 4.923489 5.980828 34 H 4.390882 2.662799 1.936256 2.510539 3.118873 35 H 4.955869 2.754493 2.175370 1.092928 2.159013 36 H 8.174436 5.782299 5.913594 4.970591 5.693615 37 H 8.679478 6.616032 6.872334 6.341069 7.074673 38 H 10.157109 8.406346 8.611890 8.305539 8.893161 39 H 8.674733 7.329891 6.981012 7.097067 7.242898 40 H 6.894923 5.180607 4.663708 4.632776 4.819948 41 H 4.065005 3.846203 2.740096 3.885986 3.844641 42 H 5.602765 6.156107 5.451814 6.197888 6.083760 43 H 5.078372 5.093900 4.710044 5.114994 5.369590 44 H 2.736405 1.090906 2.193751 2.832308 4.250550 45 H 3.309973 1.090390 2.185240 2.740795 4.196571 46 H 6.129967 4.249321 2.802909 2.177361 1.092071 47 H 6.901013 4.735966 3.531986 2.179285 1.093327 48 H 5.942473 4.267732 2.848099 2.182922 1.092439 16 17 18 19 20 16 C 0.000000 17 C 2.447075 0.000000 18 C 2.240283 1.373113 0.000000 19 C 7.765786 6.630994 5.718319 0.000000 20 C 3.609585 2.541993 1.473912 4.244507 0.000000 21 C 4.741271 3.037432 2.510114 3.727866 1.406308 22 C 5.999445 4.418044 3.784747 2.459340 2.431155 23 C 6.349632 5.223510 4.285682 1.432652 2.811857 24 C 5.559865 4.956837 3.775315 2.460375 2.430820 25 C 4.173104 3.774241 2.495069 3.729865 1.405516 26 C 3.890469 6.288104 5.803187 10.363161 6.816205 27 C 4.904315 7.287475 6.610363 10.611265 7.434066 28 C 6.159201 8.579283 7.963650 11.952590 8.815939 29 C 6.608942 9.034784 8.606814 12.998988 9.609963 30 C 5.899540 8.257001 8.010945 12.807938 9.149033 31 C 4.555655 6.893810 6.654810 11.558367 7.815329 32 H 6.792209 7.970113 7.089306 8.953734 7.186704 33 H 5.778574 7.679369 7.277550 11.361447 8.141547 34 H 2.479394 4.246827 3.231712 7.154002 3.836353 35 H 2.122848 4.277174 4.346582 9.834816 5.719940 36 H 3.505652 1.079782 2.214823 6.624074 2.943740 37 H 4.849240 2.748830 2.735108 4.592220 2.164978 38 H 6.887690 5.080574 4.658007 2.679465 3.413959 39 H 6.199458 5.895574 4.644169 2.681661 3.413415 40 H 3.792418 4.045381 2.695218 4.602505 2.154059 41 H 4.927044 7.193831 6.341126 9.857126 6.979011 42 H 7.672629 10.100487 9.682745 14.018354 10.680296 43 H 6.540233 8.810575 8.706193 13.696060 9.919182 44 H 3.406518 5.178297 5.046848 9.940019 6.170854 45 H 2.570836 3.959700 3.574290 8.186975 4.523894 46 H 2.783746 4.830166 4.222732 8.619188 5.120494 47 H 2.696936 4.494621 4.405717 9.455085 5.592769 48 H 3.447784 5.727323 5.428291 10.284626 6.555091 21 22 23 24 25 21 C 0.000000 22 C 1.387860 0.000000 23 C 2.418347 1.405842 0.000000 24 C 2.793109 2.429853 1.404725 0.000000 25 C 2.418465 2.794149 2.419009 1.389085 0.000000 26 C 8.095404 9.141005 9.098509 7.982844 6.767401 27 C 8.772176 9.685612 9.444502 8.216234 7.125494 28 C 10.157175 11.072234 10.808546 9.559153 8.491168 29 C 10.914634 11.929248 11.792352 10.597734 9.448557 30 C 10.388168 11.501826 11.527284 10.427064 9.189944 31 C 9.029545 10.165658 10.250574 9.201575 7.933977 32 H 7.968179 8.422070 8.153907 7.382578 6.868759 33 H 9.163883 10.130069 10.189850 9.279692 8.220168 34 H 5.169873 6.060593 5.901945 4.774922 3.586832 35 H 6.827300 8.099685 8.431189 7.567463 6.188971 36 H 2.937031 4.260986 5.288817 5.298095 4.299245 37 H 1.084785 2.134989 3.395484 3.877648 3.406715 38 H 2.149621 1.084429 2.160328 3.411937 3.878549 39 H 3.877599 3.412214 2.159403 1.084497 2.150281 40 H 3.400068 3.877536 3.400821 2.144727 1.083402 41 H 8.334602 9.133716 8.761212 7.481286 6.491811 42 H 11.991818 12.995981 12.830900 11.615997 10.488032 43 H 11.111588 12.277546 12.386643 11.332712 10.062877 44 H 7.145419 8.306003 8.617718 7.829967 6.589470 45 H 5.475407 6.578337 6.875367 6.144138 4.948999 46 H 6.479682 7.468664 7.350548 6.189189 4.957610 47 H 6.792119 7.949658 8.108770 7.140927 5.827715 48 H 7.862927 8.968943 8.974366 7.858611 6.573524 26 27 28 29 30 26 C 0.000000 27 C 1.399418 0.000000 28 C 2.415148 1.389373 0.000000 29 C 2.836463 2.436355 1.389031 0.000000 30 C 2.452649 2.794370 2.387549 1.394499 0.000000 31 C 1.399235 2.384380 2.726504 2.399888 1.387921 32 H 5.686906 5.690383 6.527766 7.292957 7.291182 33 H 3.207064 3.721033 4.139405 4.146957 3.680755 34 H 3.211519 3.626846 5.015019 5.901725 5.659083 35 H 2.776419 4.056891 5.015278 5.073605 4.118897 36 H 7.341071 8.362645 9.648943 10.073233 9.250609 37 H 8.398158 9.214810 10.585845 11.229703 10.579517 38 H 10.120205 10.710246 12.098967 12.926381 12.452751 39 H 8.203249 8.253008 9.543757 10.675111 10.645592 40 H 5.945348 6.187503 7.531363 8.538360 8.371858 41 H 2.151436 1.081731 2.148718 3.409584 3.875970 42 H 3.920051 3.411544 2.150081 1.083829 2.168482 43 H 3.418639 3.877920 3.385979 2.168566 1.084145 44 H 2.748555 4.000497 4.940214 4.998319 4.062162 45 H 3.475782 4.510909 5.737302 6.159388 5.449304 46 H 3.341973 3.676372 4.757121 5.462225 5.243083 47 H 4.029603 4.751620 5.664500 5.986495 5.430734 48 H 2.689247 3.217897 3.954639 4.262856 3.872493 31 32 33 34 35 31 C 0.000000 32 H 6.537482 0.000000 33 H 3.174867 4.167281 0.000000 34 H 4.454863 4.999941 4.975714 0.000000 35 H 2.846853 7.156196 4.837301 3.509467 0.000000 36 H 7.890164 8.770832 8.600347 5.287535 5.220621 37 H 9.199028 8.425056 9.342511 5.701183 6.842076 38 H 11.100981 9.179333 10.971798 7.084695 8.969017 39 H 9.495584 7.432584 9.550188 5.051582 8.103580 40 H 7.174081 6.498310 7.628830 2.794908 5.646330 41 H 3.373279 5.346256 4.265216 3.187851 4.539277 42 H 3.394568 8.079653 4.911844 6.954862 6.080604 43 H 2.138116 8.077902 4.185380 6.579273 4.588465 44 H 2.816353 5.169634 2.700705 3.649803 2.582140 45 H 4.117931 4.606252 3.801038 2.562923 3.029286 46 H 4.265287 7.462538 6.310880 2.699465 3.066536 47 H 4.451086 8.635836 6.901172 3.929903 2.519934 48 H 3.087443 7.944556 5.812534 3.788400 2.478666 36 37 38 39 40 36 H 0.000000 37 H 2.315519 0.000000 38 H 4.720433 2.459372 0.000000 39 H 6.312131 4.962102 4.307348 0.000000 40 H 4.771833 4.303595 4.961945 2.474177 0.000000 41 H 8.270439 8.887516 10.180068 7.415889 5.508626 42 H 11.134838 12.312329 13.998381 11.652816 9.557900 43 H 9.754608 11.219577 13.197003 11.604080 9.287148 44 H 6.069638 7.161114 9.116565 8.339419 6.139903 45 H 4.865483 5.580939 7.399848 6.708976 4.626872 46 H 5.840542 6.914575 8.493186 6.413885 4.080425 47 H 5.384542 6.977894 8.877690 7.559507 5.174577 48 H 6.721774 8.140924 9.957063 8.124429 5.739053 41 42 43 44 45 41 H 0.000000 42 H 4.293110 0.000000 43 H 4.959626 2.529561 0.000000 44 H 4.487079 5.998337 4.538835 0.000000 45 H 4.591802 7.218228 6.095774 1.772162 0.000000 46 H 3.522465 6.415956 6.075050 4.788856 4.429508 47 H 4.923814 6.899823 6.007655 4.935999 4.840763 48 H 3.582728 5.158468 4.565606 4.439514 4.756457 46 47 48 46 H 0.000000 47 H 1.775430 0.000000 48 H 1.773801 1.770952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275695 0.0712961 0.0647501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2802661335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= -0.002822 0.000745 -0.000399 Rot= 1.000000 -0.000012 -0.000035 0.000062 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2281 262. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3306 3024. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43485968 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014468 -0.000081979 -0.000013902 2 9 0.000032071 0.000004832 0.000002134 3 9 0.000020486 -0.000007839 -0.000003911 4 8 -0.000007758 -0.000106775 0.000284649 5 7 0.000120599 0.000052249 0.000011259 6 7 -0.000005275 -0.000052746 0.000040622 7 7 0.000022320 0.000066053 -0.000046672 8 7 0.000070064 -0.000020303 -0.000026674 9 7 -0.000055321 -0.000101089 0.000090553 10 6 -0.000042164 -0.000026510 0.000010830 11 6 -0.000008136 0.000034604 -0.000044796 12 6 -0.000044915 0.000005954 0.000019705 13 6 -0.000009829 0.000000382 -0.000016399 14 6 -0.000088392 -0.000020371 -0.000019750 15 6 0.000014312 -0.000032780 -0.000029289 16 6 -0.000018350 0.000117940 0.000011594 17 6 -0.000007261 0.000064061 0.000052978 18 6 -0.000031240 -0.000034286 -0.000039948 19 6 0.000124550 0.000187434 -0.000187399 20 6 -0.000023288 -0.000008626 0.000012615 21 6 -0.000046119 0.000035880 0.000056649 22 6 -0.000039026 -0.000006925 0.000056372 23 6 -0.000103394 -0.000056352 0.000068024 24 6 0.000080516 -0.000041149 -0.000052613 25 6 0.000067735 -0.000010842 -0.000024109 26 6 -0.000018580 0.000029132 -0.000015522 27 6 0.000005487 0.000012343 -0.000000010 28 6 -0.000006050 0.000003135 0.000017578 29 6 -0.000042331 0.000024713 -0.000005351 30 6 -0.000009868 0.000022166 -0.000039996 31 6 -0.000004681 -0.000021017 -0.000014026 32 1 -0.000037799 -0.000009095 -0.000015912 33 1 0.000021825 -0.000022340 0.000049142 34 1 0.000029711 0.000060494 -0.000185615 35 1 0.000029976 -0.000052310 0.000032020 36 1 0.000019575 0.000017693 -0.000032872 37 1 0.000042002 -0.000021809 -0.000012700 38 1 -0.000012144 0.000006292 -0.000038103 39 1 -0.000031344 0.000008962 -0.000001166 40 1 -0.000000732 -0.000011999 0.000038715 41 1 -0.000016865 0.000001047 -0.000015178 42 1 -0.000007614 -0.000005179 0.000026312 43 1 0.000032113 -0.000018285 0.000009402 44 1 0.000011281 -0.000052769 0.000010702 45 1 -0.000013048 0.000007504 -0.000052347 46 1 -0.000045703 0.000024643 -0.000011255 47 1 0.000051899 0.000049439 -0.000013232 48 1 -0.000004824 -0.000013577 0.000056893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284649 RMS 0.000053983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000195764 RMS 0.000032058 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed 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= -7.72D-08 DEPred=-1.30D-06 R= 5.94D-02 Trust test= 5.94D-02 RLast= 1.27D-02 DXMaxT set to 9.16D-02 ITU= -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00228 0.00249 0.00366 0.00674 0.00899 Eigenvalues --- 0.01018 0.01101 0.01152 0.01514 0.01533 Eigenvalues --- 0.01635 0.01664 0.01737 0.01861 0.01998 Eigenvalues --- 0.02021 0.02050 0.02085 0.02093 0.02114 Eigenvalues --- 0.02128 0.02129 0.02131 0.02150 0.02161 Eigenvalues --- 0.02167 0.02175 0.02188 0.02194 0.02206 Eigenvalues --- 0.02218 0.02225 0.02294 0.02378 0.02441 Eigenvalues --- 0.02498 0.02916 0.04237 0.04417 0.04539 Eigenvalues --- 0.05071 0.05401 0.05531 0.05561 0.05840 Eigenvalues --- 0.06130 0.07099 0.07870 0.09691 0.12777 Eigenvalues --- 0.15650 0.15973 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16010 0.16019 0.16057 0.16477 0.17759 Eigenvalues --- 0.18480 0.19107 0.20342 0.22001 0.22155 Eigenvalues --- 0.22265 0.22552 0.22956 0.23231 0.23636 Eigenvalues --- 0.23832 0.24254 0.24517 0.24751 0.24996 Eigenvalues --- 0.24999 0.25005 0.25057 0.25127 0.25261 Eigenvalues --- 0.25906 0.26639 0.28247 0.28657 0.29036 Eigenvalues --- 0.29806 0.31825 0.32075 0.34173 0.34355 Eigenvalues --- 0.34503 0.34675 0.34809 0.34968 0.35080 Eigenvalues --- 0.35347 0.35359 0.35387 0.35438 0.35457 Eigenvalues --- 0.35550 0.35653 0.35799 0.35930 0.36314 Eigenvalues --- 0.36681 0.38076 0.40694 0.41137 0.41855 Eigenvalues --- 0.42347 0.42537 0.43921 0.44768 0.45100 Eigenvalues --- 0.45701 0.46081 0.46282 0.46411 0.46551 Eigenvalues --- 0.47252 0.47505 0.47802 0.49136 0.50591 Eigenvalues --- 0.51565 0.52253 0.53521 0.54948 0.58342 Eigenvalues --- 0.61502 0.63706 1.25516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.08605030D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.51393 0.48653 0.01019 -0.00391 -0.00675 Iteration 1 RMS(Cart)= 0.00112242 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000160 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 3.31591 -0.00001 -0.00004 -0.00002 -0.00006 3.31585 R2 3.26476 -0.00002 -0.00006 0.00004 -0.00001 3.26474 R3 2.57981 -0.00002 -0.00005 0.00005 -0.00001 2.57981 R4 2.55232 0.00002 0.00022 -0.00024 -0.00001 2.55231 R5 2.66749 0.00006 0.00024 -0.00024 -0.00001 2.66749 R6 1.84640 -0.00020 -0.00006 -0.00010 -0.00016 1.84624 R7 2.57290 -0.00003 -0.00005 0.00002 -0.00004 2.57287 R8 2.55537 0.00003 -0.00010 0.00014 0.00004 2.55541 R9 2.74428 0.00008 0.00018 -0.00009 0.00008 2.74437 R10 2.50352 -0.00001 0.00002 -0.00002 0.00000 2.50352 R11 2.57689 0.00005 0.00002 0.00001 0.00003 2.57693 R12 2.50178 -0.00001 0.00011 -0.00013 -0.00002 2.50176 R13 2.46633 0.00003 0.00001 0.00005 0.00005 2.46638 R14 2.61947 0.00001 0.00000 0.00001 0.00001 2.61947 R15 2.19930 0.00006 0.00002 0.00000 0.00002 2.19932 R16 2.04359 -0.00004 -0.00002 -0.00003 -0.00005 2.04354 R17 2.04220 -0.00006 -0.00004 -0.00004 -0.00007 2.04212 R18 2.95424 -0.00001 -0.00006 0.00006 -0.00001 2.95423 R19 2.06151 -0.00004 -0.00002 -0.00005 -0.00007 2.06144 R20 2.06054 -0.00005 -0.00004 -0.00002 -0.00006 2.06048 R21 2.97962 0.00001 -0.00006 0.00011 0.00006 2.97968 R22 2.89490 0.00005 0.00001 0.00006 0.00007 2.89497 R23 2.91586 -0.00002 0.00001 -0.00005 -0.00004 2.91582 R24 2.85493 -0.00005 -0.00002 -0.00005 -0.00007 2.85487 R25 2.06533 -0.00006 -0.00002 -0.00007 -0.00009 2.06525 R26 2.06371 -0.00005 -0.00001 -0.00006 -0.00007 2.06364 R27 2.06609 -0.00007 -0.00004 -0.00006 -0.00010 2.06599 R28 2.06441 -0.00006 -0.00007 0.00000 -0.00007 2.06434 R29 2.59481 0.00001 0.00001 -0.00001 0.00000 2.59481 R30 2.04049 -0.00004 -0.00002 -0.00003 -0.00005 2.04044 R31 2.78529 0.00002 0.00002 0.00000 0.00002 2.78531 R32 2.70732 -0.00005 0.00001 -0.00007 -0.00006 2.70726 R33 2.65754 0.00003 0.00001 0.00003 0.00003 2.65757 R34 2.65604 0.00006 -0.00002 0.00010 0.00007 2.65612 R35 2.62267 -0.00003 0.00005 -0.00010 -0.00004 2.62263 R36 2.04995 -0.00005 -0.00004 -0.00003 -0.00006 2.04988 R37 2.65666 0.00004 -0.00003 0.00008 0.00005 2.65671 R38 2.04927 -0.00004 -0.00004 0.00000 -0.00004 2.04923 R39 2.65454 0.00002 -0.00001 0.00003 0.00003 2.65457 R40 2.62499 -0.00003 0.00005 -0.00010 -0.00005 2.62494 R41 2.04940 -0.00003 -0.00004 0.00001 -0.00003 2.04937 R42 2.04733 -0.00004 -0.00002 -0.00003 -0.00005 2.04728 R43 2.64452 -0.00001 0.00001 -0.00003 -0.00002 2.64450 R44 2.64417 -0.00001 -0.00001 0.00002 0.00001 2.64418 R45 2.62553 0.00000 -0.00005 0.00005 0.00000 2.62554 R46 2.04418 -0.00002 -0.00002 0.00000 -0.00002 2.04416 R47 2.62489 0.00002 -0.00005 0.00007 0.00002 2.62491 R48 2.63522 -0.00005 0.00003 -0.00008 -0.00005 2.63517 R49 2.04814 -0.00003 -0.00002 -0.00001 -0.00004 2.04810 R50 2.62279 0.00000 0.00002 -0.00002 0.00000 2.62279 R51 2.04874 -0.00004 -0.00002 -0.00003 -0.00005 2.04869 A1 1.55834 -0.00001 -0.00007 0.00009 0.00002 1.55836 A2 1.86575 0.00002 0.00022 -0.00025 -0.00003 1.86572 A3 1.90936 0.00004 0.00013 -0.00007 0.00006 1.90941 A4 2.10782 -0.00005 -0.00001 -0.00001 -0.00002 2.10780 A5 2.26571 0.00001 -0.00012 0.00009 -0.00003 2.26568 A6 1.78617 -0.00005 -0.00018 0.00009 -0.00009 1.78608 A7 1.78629 -0.00005 -0.00020 0.00013 -0.00007 1.78623 A8 1.96632 -0.00004 0.00000 -0.00007 -0.00007 1.96625 A9 2.01223 0.00006 0.00021 -0.00011 0.00010 2.01232 A10 2.12146 -0.00004 -0.00012 0.00004 -0.00008 2.12139 A11 2.14947 -0.00002 -0.00009 0.00008 -0.00002 2.14945 A12 1.93072 0.00001 0.00004 -0.00004 0.00000 1.93072 A13 2.14594 -0.00001 0.00000 -0.00003 -0.00003 2.14590 A14 2.20649 0.00001 -0.00004 0.00008 0.00003 2.20652 A15 1.97680 0.00003 0.00016 -0.00008 0.00007 1.97687 A16 1.89737 0.00002 -0.00011 0.00027 0.00015 1.89753 A17 1.85436 0.00000 -0.00011 0.00015 0.00005 1.85441 A18 1.92359 -0.00002 0.00005 -0.00009 -0.00004 1.92355 A19 1.91249 -0.00002 -0.00014 0.00002 -0.00012 1.91236 A20 1.89663 0.00000 0.00015 -0.00026 -0.00012 1.89652 A21 1.91925 -0.00001 -0.00022 0.00014 -0.00008 1.91916 A22 1.92341 -0.00004 0.00022 -0.00040 -0.00018 1.92322 A23 1.86756 0.00005 0.00021 -0.00006 0.00015 1.86771 A24 1.90799 0.00001 -0.00021 0.00023 0.00002 1.90801 A25 1.91688 -0.00003 0.00005 -0.00002 0.00003 1.91692 A26 1.92852 0.00001 -0.00005 0.00011 0.00006 1.92858 A27 1.94861 0.00001 0.00017 -0.00023 -0.00006 1.94855 A28 1.93574 -0.00008 0.00004 -0.00034 -0.00030 1.93544 A29 1.88086 0.00004 -0.00011 0.00032 0.00021 1.88107 A30 1.91060 0.00006 -0.00010 0.00022 0.00012 1.91072 A31 1.89862 -0.00002 0.00006 -0.00004 0.00002 1.89863 A32 1.88786 0.00000 -0.00008 0.00009 0.00002 1.88787 A33 1.92452 0.00001 0.00006 -0.00002 0.00004 1.92456 A34 1.92588 -0.00001 -0.00003 -0.00002 -0.00005 1.92583 A35 1.93182 0.00000 -0.00005 0.00006 0.00001 1.93183 A36 1.89653 0.00000 -0.00001 0.00001 0.00001 1.89654 A37 1.89511 0.00000 0.00003 -0.00002 0.00001 1.89512 A38 1.88906 0.00000 -0.00002 -0.00001 -0.00002 1.88903 A39 1.97963 0.00003 0.00006 -0.00003 0.00003 1.97966 A40 2.13650 0.00003 -0.00011 0.00028 0.00017 2.13667 A41 2.16672 -0.00005 0.00003 -0.00023 -0.00019 2.16653 A42 1.93153 0.00001 0.00011 -0.00015 -0.00003 1.93150 A43 2.10514 -0.00001 -0.00014 0.00015 0.00001 2.10515 A44 2.24625 0.00000 0.00002 0.00000 0.00002 2.24627 A45 1.98887 0.00001 -0.00009 0.00015 0.00006 1.98893 A46 2.08754 0.00001 0.00008 -0.00007 0.00000 2.08754 A47 2.20668 -0.00003 0.00002 -0.00008 -0.00006 2.20662 A48 2.11620 -0.00002 -0.00006 0.00003 -0.00004 2.11616 A49 2.09603 0.00001 0.00007 -0.00009 -0.00001 2.09602 A50 2.07095 0.00002 -0.00001 0.00006 0.00005 2.07100 A51 2.11071 -0.00001 0.00001 -0.00004 -0.00003 2.11068 A52 2.09709 0.00001 0.00000 0.00003 0.00004 2.09713 A53 2.07522 0.00000 -0.00001 0.00000 0.00000 2.07522 A54 2.09284 -0.00002 -0.00003 -0.00001 -0.00004 2.09280 A55 2.09966 -0.00001 -0.00001 -0.00004 -0.00004 2.09961 A56 2.09065 0.00003 0.00003 0.00005 0.00008 2.09073 A57 2.09594 0.00002 0.00000 0.00002 0.00002 2.09596 A58 2.09877 -0.00007 -0.00005 -0.00006 -0.00011 2.09865 A59 2.08848 0.00005 0.00005 0.00005 0.00010 2.08857 A60 2.09366 -0.00004 -0.00005 -0.00002 -0.00007 2.09359 A61 2.09069 0.00003 0.00004 0.00003 0.00007 2.09077 A62 2.09883 0.00001 0.00001 -0.00001 0.00000 2.09883 A63 2.10968 0.00001 0.00003 -0.00003 0.00000 2.10968 A64 2.08230 0.00001 0.00002 0.00001 0.00003 2.08233 A65 2.09117 -0.00001 -0.00005 0.00002 -0.00003 2.09115 A66 2.10364 0.00004 0.00003 -0.00002 0.00002 2.10366 A67 2.13997 -0.00002 -0.00004 0.00007 0.00002 2.13999 A68 2.03949 -0.00002 0.00001 -0.00004 -0.00004 2.03945 A69 2.09437 0.00000 -0.00005 0.00006 0.00001 2.09438 A70 2.08920 0.00000 0.00005 -0.00006 -0.00001 2.08920 A71 2.09961 -0.00001 0.00000 0.00000 0.00000 2.09961 A72 2.06978 -0.00001 -0.00008 0.00007 -0.00001 2.06977 A73 2.07470 0.00001 -0.00002 0.00004 0.00002 2.07472 A74 2.13871 0.00000 0.00010 -0.00011 -0.00001 2.13870 A75 2.06172 0.00000 -0.00006 0.00007 0.00001 2.06173 A76 2.09950 0.00001 0.00010 -0.00010 0.00000 2.09950 A77 2.12197 -0.00001 -0.00004 0.00002 -0.00001 2.12196 A78 2.08045 -0.00001 0.00001 -0.00003 -0.00002 2.08042 A79 2.12167 0.00000 -0.00005 0.00005 0.00000 2.12166 A80 2.08107 0.00001 0.00005 -0.00002 0.00003 2.08110 A81 2.08166 -0.00003 -0.00005 0.00004 -0.00002 2.08164 A82 2.04989 0.00000 0.00005 -0.00008 -0.00003 2.04986 A83 2.15164 0.00002 0.00000 0.00004 0.00005 2.15169 A84 3.14254 -0.00019 -0.00150 -0.00263 -0.00413 3.13841 A85 3.14058 0.00018 0.00225 0.00106 0.00331 3.14389 D1 -0.00049 0.00004 0.00109 -0.00076 0.00033 -0.00016 D2 3.11458 0.00003 0.00019 0.00026 0.00045 3.11503 D3 0.00735 -0.00004 -0.00112 0.00074 -0.00038 0.00697 D4 -3.11175 -0.00002 -0.00061 0.00052 -0.00010 -3.11184 D5 1.23215 0.00001 0.00079 0.00002 0.00081 1.23295 D6 -0.87238 0.00003 0.00104 -0.00010 0.00095 -0.87143 D7 -2.96988 0.00000 0.00085 0.00004 0.00089 -2.96899 D8 0.00137 0.00000 0.00000 0.00002 0.00002 0.00140 D9 3.11936 0.00000 -0.00014 0.00046 0.00032 3.11969 D10 -0.00262 0.00000 -0.00006 0.00007 0.00002 -0.00260 D11 -3.13578 0.00001 0.00031 -0.00027 0.00004 -3.13574 D12 -3.11781 0.00000 0.00010 -0.00042 -0.00032 -3.11813 D13 0.03222 0.00000 0.00046 -0.00076 -0.00030 0.03192 D14 -1.56365 0.00001 0.00018 0.00027 0.00045 -1.56320 D15 2.57512 0.00001 0.00009 0.00025 0.00034 2.57545 D16 0.53674 0.00000 0.00003 0.00034 0.00037 0.53711 D17 1.54897 0.00001 0.00001 0.00080 0.00082 1.54978 D18 -0.59546 0.00001 -0.00008 0.00078 0.00071 -0.59475 D19 -2.63383 0.00000 -0.00014 0.00088 0.00074 -2.63309 D20 0.00027 0.00000 0.00005 -0.00011 -0.00006 0.00021 D21 3.13411 0.00000 0.00000 0.00003 0.00004 3.13414 D22 -0.00177 0.00000 -0.00009 0.00016 0.00007 -0.00170 D23 -3.13547 0.00000 -0.00004 0.00001 -0.00003 -3.13550 D24 0.00256 0.00000 0.00008 -0.00013 -0.00005 0.00251 D25 3.13536 -0.00001 -0.00030 0.00023 -0.00007 3.13529 D26 -0.00653 -0.00003 -0.00075 0.00057 -0.00018 -0.00672 D27 -3.12108 -0.00002 0.00017 -0.00048 -0.00031 -3.12139 D28 0.01254 -0.00001 -0.00015 0.00003 -0.00012 0.01241 D29 3.14029 0.00001 0.00035 -0.00030 0.00006 3.14035 D30 0.90994 0.00002 -0.00086 0.00070 -0.00017 0.90978 D31 3.02374 -0.00003 -0.00086 0.00043 -0.00043 3.02331 D32 -1.14080 -0.00002 -0.00102 0.00070 -0.00032 -1.14112 D33 3.03979 0.00004 -0.00086 0.00092 0.00006 3.03985 D34 -1.12959 0.00000 -0.00085 0.00065 -0.00021 -1.12980 D35 0.98905 0.00000 -0.00101 0.00092 -0.00010 0.98895 D36 -1.15708 0.00001 -0.00073 0.00055 -0.00019 -1.15726 D37 0.95672 -0.00003 -0.00073 0.00028 -0.00045 0.95627 D38 3.07536 -0.00002 -0.00089 0.00055 -0.00034 3.07502 D39 -1.05187 -0.00003 -0.00066 0.00061 -0.00005 -1.05192 D40 1.08403 -0.00001 -0.00063 0.00048 -0.00015 1.08388 D41 -3.13581 -0.00003 -0.00076 0.00059 -0.00017 -3.13598 D42 3.12004 0.00000 -0.00039 0.00055 0.00015 3.12019 D43 -1.02725 0.00001 -0.00037 0.00042 0.00005 -1.02719 D44 1.03610 -0.00001 -0.00050 0.00053 0.00003 1.03613 D45 1.00846 0.00001 -0.00029 0.00035 0.00006 1.00852 D46 -3.13882 0.00003 -0.00026 0.00022 -0.00004 -3.13886 D47 -1.07547 0.00001 -0.00040 0.00033 -0.00006 -1.07554 D48 -0.01497 0.00000 0.00063 -0.00032 0.00031 -0.01466 D49 3.14157 0.00000 0.00085 -0.00069 0.00016 -3.14145 D50 2.06771 0.00000 0.00052 -0.00021 0.00032 2.06803 D51 -1.05893 0.00001 0.00074 -0.00057 0.00017 -1.05876 D52 -2.10920 0.00001 0.00027 0.00014 0.00040 -2.10879 D53 1.04735 0.00001 0.00048 -0.00022 0.00026 1.04761 D54 1.00657 -0.00003 -0.00043 0.00062 0.00018 1.00676 D55 3.10183 -0.00003 -0.00042 0.00061 0.00019 3.10201 D56 -1.09073 -0.00004 -0.00049 0.00062 0.00014 -1.09060 D57 -1.14368 0.00003 -0.00054 0.00106 0.00052 -1.14316 D58 0.95158 0.00003 -0.00053 0.00105 0.00053 0.95210 D59 3.04220 0.00002 -0.00059 0.00107 0.00047 3.04268 D60 3.07998 0.00001 -0.00043 0.00085 0.00042 3.08040 D61 -1.10796 0.00001 -0.00041 0.00084 0.00043 -1.10753 D62 0.98267 0.00000 -0.00048 0.00085 0.00037 0.98305 D63 2.35656 0.00001 0.00140 -0.00164 -0.00023 2.35633 D64 -0.81443 0.00000 0.00041 -0.00050 -0.00010 -0.81453 D65 -1.76878 0.00001 0.00159 -0.00201 -0.00043 -1.76921 D66 1.34341 -0.00001 0.00059 -0.00088 -0.00029 1.34313 D67 0.29746 0.00001 0.00156 -0.00189 -0.00033 0.29713 D68 -2.87353 0.00000 0.00056 -0.00075 -0.00019 -2.87372 D69 -0.01264 0.00004 0.00097 -0.00060 0.00037 -0.01227 D70 -3.13928 0.00002 0.00043 -0.00026 0.00017 -3.13910 D71 3.10415 0.00001 0.00040 -0.00035 0.00005 3.10420 D72 -0.02249 -0.00001 -0.00014 0.00000 -0.00014 -0.02263 D73 2.87851 -0.00001 -0.00025 -0.00018 -0.00043 2.87809 D74 -0.26617 -0.00001 -0.00015 -0.00025 -0.00040 -0.26657 D75 -0.27880 0.00000 0.00032 -0.00054 -0.00022 -0.27902 D76 2.85970 0.00001 0.00042 -0.00062 -0.00020 2.85951 D77 3.12792 0.00000 0.00011 -0.00012 0.00000 3.12791 D78 -0.03271 0.00000 0.00015 -0.00013 0.00002 -0.03269 D79 -0.01063 0.00000 0.00001 -0.00004 -0.00003 -0.01065 D80 3.11193 0.00000 0.00005 -0.00005 0.00000 3.11193 D81 -3.13090 0.00000 -0.00013 0.00012 -0.00001 -3.13091 D82 0.00297 0.00000 -0.00013 0.00005 -0.00008 0.00288 D83 0.00768 0.00000 -0.00002 0.00004 0.00001 0.00769 D84 3.14155 0.00000 -0.00003 -0.00003 -0.00006 3.14149 D85 0.00601 0.00000 0.00006 0.00001 0.00007 0.00608 D86 3.13836 0.00000 -0.00001 0.00001 0.00000 3.13837 D87 -3.11678 0.00000 0.00002 0.00002 0.00004 -3.11674 D88 0.01557 0.00000 -0.00005 0.00003 -0.00002 0.01555 D89 3.14056 -0.00001 -0.00021 0.00007 -0.00014 3.14042 D90 0.00170 -0.00001 -0.00011 0.00002 -0.00009 0.00160 D91 0.00816 -0.00001 -0.00014 0.00007 -0.00008 0.00808 D92 -3.13070 0.00000 -0.00004 0.00001 -0.00003 -3.13073 D93 3.13973 0.00001 0.00020 -0.00007 0.00013 3.13986 D94 0.00107 0.00001 0.00013 -0.00001 0.00012 0.00119 D95 -0.00460 0.00001 0.00010 -0.00001 0.00008 -0.00451 D96 3.13993 0.00000 0.00003 0.00005 0.00007 3.14000 D97 -0.00016 0.00000 -0.00003 -0.00001 -0.00004 -0.00021 D98 -3.13399 0.00000 -0.00003 0.00006 0.00003 -3.13396 D99 3.13848 0.00000 0.00004 -0.00008 -0.00003 3.13845 D100 0.00465 0.00000 0.00005 -0.00001 0.00004 0.00470 D101 -3.12830 0.00000 0.00013 -0.00019 -0.00006 -3.12836 D102 0.01041 0.00001 0.00024 -0.00023 0.00001 0.01042 D103 -0.00083 0.00000 -0.00008 0.00015 0.00008 -0.00075 D104 3.13789 0.00000 0.00003 0.00012 0.00015 3.13804 D105 -0.01189 0.00001 -0.00004 0.00029 0.00025 -0.01164 D106 3.12814 0.00000 -0.00006 0.00010 0.00004 3.12818 D107 -3.13905 0.00001 0.00017 -0.00007 0.00010 -3.13894 D108 0.00099 0.00000 0.00014 -0.00025 -0.00010 0.00088 D109 -3.14116 0.00000 0.00000 -0.00001 -0.00001 -3.14117 D110 0.00020 0.00000 -0.00006 0.00004 -0.00001 0.00019 D111 0.00333 0.00000 -0.00011 0.00002 -0.00008 0.00325 D112 -3.13849 -0.00001 -0.00017 0.00008 -0.00009 -3.13858 D113 -3.14150 0.00000 0.00007 -0.00010 -0.00003 -3.14154 D114 -0.00060 0.00000 -0.00002 0.00001 -0.00001 -0.00061 D115 0.00032 0.00000 0.00013 -0.00016 -0.00003 0.00029 D116 3.14122 0.00000 0.00004 -0.00005 -0.00001 3.14122 D117 -0.00018 0.00000 -0.00006 0.00007 0.00001 -0.00018 D118 -3.14077 0.00000 -0.00011 0.00009 -0.00002 -3.14080 D119 -3.14108 0.00000 0.00002 -0.00004 -0.00002 -3.14110 D120 0.00152 0.00000 -0.00002 -0.00002 -0.00005 0.00147 D121 3.13957 -0.00001 -0.00010 -0.00004 -0.00014 3.13943 D122 -0.00049 0.00000 -0.00007 0.00014 0.00006 -0.00042 D123 -0.00300 -0.00001 -0.00005 -0.00006 -0.00011 -0.00311 D124 3.14013 0.00000 -0.00003 0.00012 0.00009 3.14022 Item Value Threshold Converged? Maximum Force 0.000196 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.004991 0.000006 NO RMS Displacement 0.001123 0.000004 NO Predicted change in Energy=-9.397648D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976829 7.972542 6.697382 2 9 0 -2.017215 10.811652 2.783332 3 9 0 2.367103 9.374674 -0.102463 4 8 0 1.104572 8.434730 4.445275 5 7 0 1.123505 11.229112 5.090406 6 7 0 2.131550 10.952273 5.962699 7 7 0 2.710642 12.670593 4.594980 8 7 0 -0.486244 7.370952 6.501607 9 7 0 3.755414 4.177759 12.019615 10 6 0 3.052576 11.841640 5.622337 11 6 0 1.492786 12.252488 4.287319 12 6 0 -0.101800 10.449629 5.099437 13 6 0 -0.046251 9.200923 4.160505 14 6 0 -1.344751 8.331597 4.371208 15 6 0 -1.359672 7.097259 3.445469 16 6 0 -1.466192 7.884320 5.809089 17 6 0 -2.189225 7.268304 8.064287 18 6 0 -0.867244 7.020839 7.787577 19 6 0 2.976841 4.662927 11.303423 20 6 0 0.121876 6.424365 8.703167 21 6 0 -0.119496 6.344608 10.086325 22 6 0 0.809458 5.767063 10.940476 23 6 0 2.014556 5.258610 10.425032 24 6 0 2.270696 5.340958 9.046299 25 6 0 1.332545 5.917885 8.199831 26 6 0 0.065928 9.652702 2.700988 27 6 0 1.181030 9.301585 1.931830 28 6 0 1.278848 9.730531 0.613953 29 6 0 0.301707 10.509356 0.007266 30 6 0 -0.815248 10.867823 0.761230 31 6 0 -0.910059 10.437914 2.077477 32 1 0 4.001589 11.898826 6.137619 33 1 0 0.852241 12.654575 3.515423 34 1 0 0.959022 8.016632 5.316201 35 1 0 -2.208110 8.958800 4.135380 36 1 0 -2.739775 7.060930 8.969693 37 1 0 -1.033476 6.752669 10.504432 38 1 0 0.614074 5.713669 12.005800 39 1 0 3.200287 4.950729 8.646699 40 1 0 1.529329 5.973814 7.135946 41 1 0 1.965228 8.698229 2.368998 42 1 0 0.415470 10.824114 -1.023573 43 1 0 -1.611422 11.473444 0.343326 44 1 0 -0.931507 11.098298 4.815163 45 1 0 -0.249593 10.125442 6.129941 46 1 0 -0.472569 6.484223 3.618000 47 1 0 -2.247820 6.489206 3.637083 48 1 0 -1.373736 7.401795 2.396468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929624 0.000000 3 F 8.761362 5.441963 0.000000 4 O 4.684383 4.261146 4.812421 0.000000 5 N 5.477259 3.919309 5.652554 2.867947 0.000000 6 N 5.959370 5.228804 6.271403 3.113724 1.361503 7 N 7.670665 5.393548 5.748658 4.532594 2.200527 8 N 2.569679 5.292245 7.467947 2.809061 4.412276 9 N 9.383477 12.753066 13.261980 9.084019 10.230468 10 C 7.244265 5.901153 6.271295 4.097222 2.092715 11 C 6.641069 4.081432 5.321318 3.840694 1.352263 12 C 4.117667 3.027245 5.857540 2.437844 1.452256 13 C 4.066074 2.894089 4.901771 1.411573 2.519245 14 C 2.864207 3.020635 5.905895 2.452612 3.873645 15 C 3.735807 3.829818 5.627014 2.976734 5.093545 16 C 1.754671 4.245952 7.201511 2.961717 4.290766 17 C 1.727628 6.361869 9.586069 5.030596 5.958703 18 C 2.558244 6.382410 8.846144 4.130148 5.380276 19 C 8.222855 11.633545 12.355832 8.047738 9.227742 20 C 4.002749 7.672577 9.554291 4.810084 6.094333 21 C 4.722230 8.768667 10.916770 6.139088 7.096664 22 C 6.099505 9.998848 11.721247 7.027886 8.009740 23 C 6.795199 10.270687 11.309041 6.831786 8.055998 24 C 6.322909 9.356251 9.999000 5.665748 7.185785 25 C 5.004965 8.031706 9.052501 4.525834 6.158031 26 C 5.296458 2.385253 3.637587 2.367440 3.051697 27 C 6.462556 3.637874 2.355941 2.659829 3.700712 28 C 7.629510 4.091339 1.350624 4.048271 4.723188 29 C 7.870316 3.629782 2.359111 4.964331 5.199203 30 C 6.949315 2.353035 3.619781 4.814336 4.757211 31 C 5.629664 1.365176 4.077059 3.698371 3.720096 32 H 8.026665 6.975613 6.926869 4.822519 3.135050 33 H 6.834331 3.487993 5.112891 4.328439 2.141518 34 H 4.171394 4.804742 5.760980 0.976987 3.224603 35 H 2.850875 2.301637 6.250187 3.368167 4.143194 36 H 2.459802 7.270562 10.664784 6.093988 6.880955 37 H 4.445035 8.778295 11.443123 6.641834 7.348659 38 H 6.795321 10.861262 12.770516 8.050236 8.860153 39 H 7.147584 9.795500 9.839376 5.846559 7.508551 40 H 4.949011 7.411335 8.041286 3.670999 5.653944 41 H 6.609497 4.527480 2.593685 2.262981 3.810502 42 H 8.902376 4.517813 2.599652 6.007688 6.168150 43 H 7.382050 2.560520 4.520202 5.782421 5.484003 44 H 4.182875 2.321478 6.167232 3.372985 2.077486 45 H 3.520623 3.846448 6.801001 2.744152 2.045512 46 H 4.238986 4.670037 5.500935 2.641257 5.218180 47 H 3.478098 4.411985 6.603608 3.959390 5.995389 48 H 4.625313 3.491540 4.912309 3.377362 5.304891 6 7 8 9 10 6 N 0.000000 7 N 2.271261 0.000000 8 N 4.468682 6.476226 0.000000 9 N 9.231316 11.328945 7.657451 0.000000 10 C 1.324806 1.363651 5.769178 10.007708 0.000000 11 C 2.214832 1.323874 5.713932 11.406540 2.093804 12 C 2.446574 3.618976 3.404722 10.104619 3.487293 13 C 3.325349 4.452846 3.003855 10.072261 4.325861 14 C 4.635240 5.943330 2.489673 10.087823 5.763871 15 C 5.778080 6.996491 3.190261 10.402094 6.834899 16 C 4.730716 6.467489 1.305153 8.920448 6.009536 17 C 6.054534 8.076479 2.313579 7.780413 7.372584 18 C 5.270589 7.410375 1.386166 6.882021 6.579770 19 C 8.294198 10.449727 6.510284 1.163828 9.155020 20 C 5.661351 7.911654 2.472388 5.408203 6.886754 21 C 6.580431 8.842095 3.746744 4.842290 7.759291 22 C 7.308392 9.567578 4.894370 3.516971 8.379419 23 C 7.234908 9.455767 5.109721 2.596444 8.214599 24 C 6.404280 8.586696 4.265801 3.521083 7.388757 25 C 5.566707 7.777735 2.881555 4.846554 6.685271 26 C 4.073627 4.437273 4.467212 11.420338 4.716545 27 C 4.458270 4.558760 5.233547 11.603640 4.855349 28 C 5.552373 5.151949 6.583892 12.925006 5.717238 29 C 6.245933 5.614360 7.255819 14.011201 6.393065 30 C 5.978799 5.511762 6.729656 13.870802 6.287984 31 C 4.960937 4.942889 5.399889 12.641293 5.498996 32 H 2.103237 2.154507 6.385513 9.709447 1.081393 33 H 3.244014 2.149269 6.214942 12.353385 3.153003 34 H 3.226572 5.024708 1.977595 8.215383 4.371199 35 H 5.113285 6.179220 3.329432 10.981036 6.180342 36 H 6.922020 8.961779 3.356480 7.733187 8.222610 37 H 6.948481 9.163071 4.087094 5.644414 8.150356 38 H 8.140317 10.378566 5.852642 3.496745 9.178612 39 H 6.660675 8.732267 4.904020 3.504598 7.526835 40 H 5.150168 7.259398 2.533163 5.659637 6.248414 41 H 4.245358 4.614143 4.984961 10.806194 4.652695 42 H 7.195092 6.343929 8.328610 15.015126 7.222036 43 H 6.771913 6.179803 7.484710 14.777201 7.053822 44 H 3.274215 3.973140 4.115271 11.034728 4.132434 45 H 2.526155 4.194864 2.789508 9.279185 3.755971 46 H 5.678249 7.025560 3.016896 9.684149 6.719072 47 H 6.671306 7.982071 3.476510 10.566383 7.789992 48 H 6.132775 7.019674 4.200091 11.371348 7.050581 11 12 13 14 15 11 C 0.000000 12 C 2.540185 0.000000 13 C 3.420054 1.563313 0.000000 14 C 4.840665 2.561505 1.576777 0.000000 15 C 5.951606 3.944140 2.581037 1.542986 0.000000 16 C 5.491104 2.990984 2.543129 1.510731 2.493494 17 C 7.257050 4.823744 4.854571 3.934788 4.695838 18 C 6.722477 4.423641 4.310736 3.690213 4.370609 19 C 10.441723 9.025154 8.986310 8.954937 9.299396 20 C 7.439498 5.407371 5.326661 4.955239 5.503741 21 C 8.433918 6.459146 6.578696 6.173486 6.797462 22 C 9.316232 7.541523 7.647983 7.373787 7.915155 23 C 9.319769 7.732245 7.683297 7.574759 7.967455 24 C 8.427472 6.877862 6.643686 6.623583 6.901701 25 C 7.447189 5.675077 5.384753 5.258542 5.589536 26 C 3.363221 2.532939 1.531952 2.554402 3.019416 27 C 3.788581 3.605190 2.546241 3.642940 3.688540 28 C 4.460903 4.747932 3.822879 4.791373 4.681174 29 C 4.772424 5.108482 4.368348 5.147567 5.120920 30 C 4.435946 4.416325 3.863286 4.443507 4.660331 31 C 3.734935 3.128203 2.572026 3.144317 3.637792 32 H 3.137320 4.473902 5.250968 6.665484 7.684129 33 H 1.080646 2.877686 3.626449 4.924153 5.981740 34 H 4.391580 2.663045 1.936169 2.509897 3.117888 35 H 4.956622 2.754727 2.175521 1.092881 2.158972 36 H 8.172605 5.781097 5.912946 4.970588 5.694124 37 H 8.676549 6.614341 6.871242 6.340846 7.074892 38 H 10.153976 8.404740 8.610785 8.305271 8.893214 39 H 8.673837 7.329718 6.980694 7.097003 7.242487 40 H 6.894763 5.180818 4.663682 4.632844 4.819551 41 H 4.066437 3.846466 2.740117 3.885772 3.844067 42 H 5.604144 6.156221 5.451843 6.197958 6.083824 43 H 5.079182 5.093892 4.710092 5.115286 5.370071 44 H 2.736416 1.090869 2.193693 2.832402 4.250612 45 H 3.309904 1.090357 2.185123 2.740510 4.196256 46 H 6.130537 4.249302 2.802947 2.177341 1.092031 47 H 6.901475 4.735908 3.531895 2.179191 1.093275 48 H 5.943188 4.267687 2.847965 2.182881 1.092402 16 17 18 19 20 16 C 0.000000 17 C 2.447073 0.000000 18 C 2.240257 1.373114 0.000000 19 C 7.765669 6.630854 5.718209 0.000000 20 C 3.609586 2.541966 1.473922 4.244387 0.000000 21 C 4.741207 3.037372 2.510111 3.727825 1.406324 22 C 5.999374 4.417951 3.784714 2.459348 2.431125 23 C 6.349558 5.223386 4.285603 1.432620 2.811768 24 C 5.559906 4.956804 3.775321 2.460279 2.430831 25 C 4.173181 3.774237 2.495101 3.729734 1.405556 26 C 3.890355 6.287769 5.802662 10.362102 6.815529 27 C 4.904036 7.286966 6.609614 10.609847 7.433116 28 C 6.158992 8.578902 7.962978 11.951091 8.815027 29 C 6.608890 9.034641 8.606359 12.997701 9.609276 30 C 5.899652 8.257056 8.010713 12.806971 9.148600 31 C 4.555772 6.893807 6.654582 11.557532 7.814936 32 H 6.791231 7.967431 7.086794 8.949519 7.183588 33 H 5.778527 7.678189 7.276462 11.359283 8.140125 34 H 2.478327 4.245401 3.230255 7.153025 3.835057 35 H 2.122794 4.277200 4.346511 9.834586 5.719867 36 H 3.505624 1.079755 2.214809 6.623927 2.943688 37 H 4.849135 2.748807 2.735114 4.592173 2.164989 38 H 6.887558 5.080443 4.657940 2.679563 3.413903 39 H 6.199517 5.895523 4.644163 2.681593 3.413415 40 H 3.792588 4.045388 2.695263 4.602345 2.154090 41 H 4.926593 7.193085 6.340151 9.855504 6.977829 42 H 7.672569 10.100367 9.682283 14.016978 10.679581 43 H 6.540448 8.810805 8.706110 13.695219 9.918894 44 H 3.406381 5.177597 5.046290 9.939150 6.170238 45 H 2.570154 3.958169 3.573207 8.186200 4.522992 46 H 2.783600 4.830233 4.222451 8.618658 5.120143 47 H 2.697201 4.495615 4.406270 9.455429 5.593288 48 H 3.447806 5.727741 5.428233 10.284103 6.554897 21 22 23 24 25 21 C 0.000000 22 C 1.387836 0.000000 23 C 2.418325 1.405870 0.000000 24 C 2.793204 2.429957 1.404739 0.000000 25 C 2.418548 2.794191 2.418947 1.389058 0.000000 26 C 8.094508 9.140032 9.097584 7.982175 6.766863 27 C 8.771025 9.684349 9.443246 8.215206 7.124620 28 C 10.156066 11.070975 10.807248 9.558064 8.490270 29 C 10.913751 11.928212 11.791269 10.596857 9.447875 30 C 10.387537 11.501064 11.526496 10.426488 9.189541 31 C 9.028941 10.164956 10.249889 9.201122 7.933671 32 H 7.963979 8.417580 8.150011 7.379841 6.866452 33 H 9.161698 10.127738 10.187932 9.278556 8.219328 34 H 5.168457 6.059324 5.900931 4.774239 3.586025 35 H 6.827156 8.099521 8.431017 7.567405 6.188955 36 H 2.936979 4.260884 5.288670 5.298018 4.299189 37 H 1.084752 2.134938 3.395441 3.877710 3.406774 38 H 2.149556 1.084408 2.160383 3.412031 3.878570 39 H 3.877677 3.412313 2.159448 1.084480 2.150243 40 H 3.400125 3.877553 3.400742 2.144664 1.083376 41 H 8.333231 9.132238 8.759742 7.480035 6.490701 42 H 11.990913 12.994901 12.829749 11.615042 10.487291 43 H 11.111112 12.276931 12.385986 11.332253 10.062596 44 H 7.144374 8.304968 8.616953 7.829661 6.589278 45 H 5.473994 6.577105 6.874607 6.143964 4.948852 46 H 6.479458 7.468371 7.350074 6.188618 4.957050 47 H 6.792892 7.950345 8.109159 7.141084 5.827871 48 H 7.862866 8.968766 8.973940 7.858066 6.573048 26 27 28 29 30 26 C 0.000000 27 C 1.399407 0.000000 28 C 2.415150 1.389375 0.000000 29 C 2.836474 2.436363 1.389043 0.000000 30 C 2.452683 2.794375 2.387543 1.394471 0.000000 31 C 1.399241 2.384347 2.726464 2.399845 1.387918 32 H 5.687260 5.691210 6.528837 7.293900 7.291806 33 H 3.208245 3.722688 4.141322 4.148760 3.682198 34 H 3.211492 3.626894 5.015065 5.901739 5.659071 35 H 2.776730 4.057019 5.015465 5.073926 4.119383 36 H 7.340702 8.362103 9.648548 10.073100 9.250681 37 H 8.397179 9.213605 10.584709 11.228797 10.578851 38 H 10.119089 10.708849 12.097573 12.925208 12.451851 39 H 8.202697 8.252080 9.542717 10.674264 10.645053 40 H 5.945133 6.186937 7.530741 8.537931 8.371700 41 H 2.151412 1.081721 2.148709 3.409584 3.875965 42 H 3.920044 3.411537 2.150078 1.083810 2.168433 43 H 3.418651 3.877899 3.385948 2.168517 1.084119 44 H 2.748519 4.000575 4.940305 4.998353 4.062143 45 H 3.475738 4.511049 5.737439 6.159421 5.449234 46 H 3.342177 3.676287 4.757129 5.462472 5.243521 47 H 4.029566 4.751250 5.664176 5.986423 5.430937 48 H 2.689227 3.217440 3.954310 4.262901 3.872887 31 32 33 34 35 31 C 0.000000 32 H 6.537836 0.000000 33 H 3.175999 4.167188 0.000000 34 H 4.454817 5.000337 4.976416 0.000000 35 H 2.847398 7.156331 4.838269 3.508952 0.000000 36 H 7.890153 8.767661 8.598867 5.286063 5.220648 37 H 9.198360 8.420444 9.339950 5.699596 6.841901 38 H 11.100138 9.174256 10.969020 7.083316 8.968785 39 H 9.495200 7.430587 9.549480 5.051262 8.103542 40 H 7.174044 6.497269 7.628840 2.794607 5.646414 41 H 3.373242 5.347250 4.266814 3.187950 4.539246 42 H 3.394509 8.080713 4.913638 6.954864 6.080901 43 H 2.138109 8.078407 4.186514 6.579226 4.589023 44 H 2.816290 5.169639 2.700570 3.649904 2.582493 45 H 4.117805 4.606245 3.800823 2.563202 3.029046 46 H 4.265710 7.462204 6.311805 2.698447 3.066483 47 H 4.451322 8.635495 6.901952 3.928905 2.519676 48 H 3.087842 7.944408 5.813667 3.787430 2.478761 36 37 38 39 40 36 H 0.000000 37 H 2.315578 0.000000 38 H 4.720314 2.459278 0.000000 39 H 6.312021 4.962148 4.307450 0.000000 40 H 4.771760 4.303636 4.961940 2.474102 0.000000 41 H 8.269641 8.886096 10.178465 7.414759 5.507834 42 H 11.134742 12.311417 13.997165 11.651868 9.557397 43 H 9.754878 11.219082 13.196254 11.603635 9.287084 44 H 6.068797 7.159795 9.115279 8.339364 6.140202 45 H 4.863788 5.579090 7.398336 6.709203 4.627378 46 H 5.840670 6.914450 8.492922 6.413212 4.079712 47 H 5.385686 6.978862 8.878474 7.559433 5.174410 48 H 6.722316 8.141021 9.956928 8.123719 5.738429 41 42 43 44 45 41 H 0.000000 42 H 4.293096 0.000000 43 H 4.959596 2.529493 0.000000 44 H 4.487218 5.998363 4.538760 0.000000 45 H 4.592065 7.218256 6.095621 1.772032 0.000000 46 H 3.522028 6.416188 6.075590 4.788894 4.429226 47 H 4.923169 6.899728 6.008033 4.936018 4.840399 48 H 3.581923 5.158508 4.566202 4.439570 4.756130 46 47 48 46 H 0.000000 47 H 1.775360 0.000000 48 H 1.773748 1.770866 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275750 0.0713033 0.0647610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3490980065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.000603 -0.000009 0.000051 Rot= 1.000000 -0.000001 0.000016 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3663 3449. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2858 2427. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486031 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009790 -0.000051067 -0.000013500 2 9 0.000022106 -0.000008846 0.000007061 3 9 0.000025056 -0.000008113 -0.000010145 4 8 0.000018120 -0.000053826 0.000141817 5 7 0.000051791 0.000038576 -0.000013129 6 7 -0.000004126 -0.000013463 0.000023787 7 7 0.000021324 0.000046228 -0.000020164 8 7 0.000016218 -0.000028466 0.000005564 9 7 0.000078129 -0.000014733 -0.000028700 10 6 -0.000009238 -0.000029026 0.000011336 11 6 -0.000015105 0.000003137 -0.000021519 12 6 -0.000032226 -0.000008287 0.000013481 13 6 0.000001944 0.000008688 -0.000023066 14 6 -0.000057208 -0.000015065 -0.000022027 15 6 0.000007561 -0.000018601 -0.000016786 16 6 -0.000021344 0.000077131 0.000012109 17 6 0.000002586 0.000039535 0.000016195 18 6 -0.000008446 -0.000022876 -0.000013138 19 6 -0.000149565 0.000023522 0.000074796 20 6 -0.000005081 -0.000007384 0.000000064 21 6 -0.000024778 0.000015573 0.000014496 22 6 0.000001078 -0.000009940 0.000064147 23 6 0.000050416 -0.000001459 -0.000068670 24 6 0.000032739 -0.000009812 -0.000020291 25 6 0.000021048 -0.000005641 -0.000021863 26 6 -0.000027335 0.000018580 -0.000005516 27 6 0.000007478 0.000008876 -0.000005189 28 6 -0.000015521 0.000008072 0.000022852 29 6 -0.000019977 0.000007982 -0.000007381 30 6 -0.000004998 0.000012690 -0.000022485 31 6 -0.000003001 -0.000004470 0.000007720 32 1 -0.000017245 -0.000003910 -0.000007794 33 1 0.000005835 -0.000012785 0.000027622 34 1 0.000031452 0.000027524 -0.000089006 35 1 0.000012970 -0.000021113 0.000016767 36 1 0.000010397 0.000009900 -0.000018600 37 1 0.000022897 -0.000013799 -0.000006520 38 1 -0.000002149 0.000003158 -0.000022534 39 1 -0.000019214 0.000008278 0.000000516 40 1 -0.000003912 -0.000005913 0.000018422 41 1 -0.000008280 -0.000001018 -0.000008986 42 1 -0.000004032 -0.000001703 0.000013101 43 1 0.000017713 -0.000009096 0.000005056 44 1 0.000010810 -0.000021618 -0.000000701 45 1 -0.000002693 0.000009212 -0.000029079 46 1 -0.000025064 0.000013136 -0.000008442 47 1 0.000024535 0.000026321 -0.000006645 48 1 -0.000003873 -0.000004093 0.000034966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149565 RMS 0.000029914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000157774 RMS 0.000017913 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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= -6.31D-07 DEPred=-9.40D-07 R= 6.71D-01 Trust test= 6.71D-01 RLast= 6.17D-03 DXMaxT set to 9.16D-02 ITU= 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00222 0.00250 0.00339 0.00712 0.00894 Eigenvalues --- 0.01000 0.01098 0.01176 0.01483 0.01541 Eigenvalues --- 0.01640 0.01737 0.01844 0.01865 0.02009 Eigenvalues --- 0.02021 0.02085 0.02092 0.02112 0.02127 Eigenvalues --- 0.02129 0.02130 0.02131 0.02161 0.02163 Eigenvalues --- 0.02168 0.02188 0.02194 0.02205 0.02218 Eigenvalues --- 0.02225 0.02289 0.02364 0.02435 0.02479 Eigenvalues --- 0.02731 0.03274 0.04310 0.04420 0.05062 Eigenvalues --- 0.05341 0.05526 0.05561 0.05839 0.05961 Eigenvalues --- 0.07088 0.07320 0.08054 0.09659 0.12745 Eigenvalues --- 0.15596 0.15975 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16012 0.16033 0.16056 0.16644 0.17332 Eigenvalues --- 0.18413 0.19004 0.20275 0.21994 0.22146 Eigenvalues --- 0.22263 0.22638 0.22962 0.23143 0.23633 Eigenvalues --- 0.23861 0.24215 0.24475 0.24638 0.24997 Eigenvalues --- 0.25000 0.25005 0.25097 0.25136 0.25447 Eigenvalues --- 0.26540 0.26916 0.28227 0.28661 0.29067 Eigenvalues --- 0.29795 0.31896 0.32283 0.34299 0.34394 Eigenvalues --- 0.34503 0.34669 0.34738 0.34852 0.35134 Eigenvalues --- 0.35341 0.35384 0.35408 0.35449 0.35480 Eigenvalues --- 0.35524 0.35618 0.35795 0.35905 0.35961 Eigenvalues --- 0.36984 0.38108 0.40647 0.41162 0.41858 Eigenvalues --- 0.42309 0.42466 0.44460 0.44773 0.44902 Eigenvalues --- 0.45719 0.46084 0.46258 0.46401 0.46583 Eigenvalues --- 0.47241 0.47463 0.47693 0.49028 0.50615 Eigenvalues --- 0.51665 0.52400 0.53064 0.53935 0.58448 Eigenvalues --- 0.61792 0.63699 1.25620 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.98900021D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53033 0.24164 0.21852 0.00634 0.00317 Iteration 1 RMS(Cart)= 0.00080751 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31585 -0.00001 0.00001 -0.00006 -0.00005 3.31580 R2 3.26474 -0.00001 -0.00003 0.00002 -0.00001 3.26473 R3 2.57981 -0.00002 -0.00003 0.00002 0.00000 2.57980 R4 2.55231 0.00003 0.00012 -0.00014 -0.00003 2.55228 R5 2.66749 0.00007 0.00012 -0.00010 0.00002 2.66751 R6 1.84624 -0.00010 0.00003 -0.00017 -0.00014 1.84610 R7 2.57287 -0.00001 -0.00001 -0.00001 -0.00002 2.57285 R8 2.55541 0.00000 -0.00007 0.00011 0.00004 2.55545 R9 2.74437 0.00004 0.00006 0.00000 0.00005 2.74442 R10 2.50352 -0.00001 0.00001 -0.00002 -0.00001 2.50351 R11 2.57693 0.00003 0.00000 0.00004 0.00004 2.57697 R12 2.50176 0.00001 0.00007 -0.00009 -0.00002 2.50174 R13 2.46638 0.00003 -0.00002 0.00007 0.00005 2.46643 R14 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R15 2.19932 0.00004 0.00000 0.00001 0.00002 2.19933 R16 2.04354 -0.00002 0.00001 -0.00005 -0.00004 2.04349 R17 2.04212 -0.00003 0.00001 -0.00007 -0.00006 2.04206 R18 2.95423 -0.00001 -0.00002 0.00002 -0.00001 2.95423 R19 2.06144 -0.00002 0.00002 -0.00007 -0.00005 2.06139 R20 2.06048 -0.00003 0.00000 -0.00006 -0.00006 2.06042 R21 2.97968 0.00004 -0.00005 0.00015 0.00010 2.97978 R22 2.89497 0.00001 -0.00003 0.00007 0.00005 2.89502 R23 2.91582 -0.00001 0.00002 -0.00007 -0.00004 2.91578 R24 2.85487 -0.00001 0.00003 -0.00007 -0.00005 2.85482 R25 2.06525 -0.00003 0.00002 -0.00009 -0.00007 2.06518 R26 2.06364 -0.00003 0.00002 -0.00009 -0.00007 2.06357 R27 2.06599 -0.00004 0.00002 -0.00010 -0.00008 2.06591 R28 2.06434 -0.00004 -0.00001 -0.00006 -0.00006 2.06428 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04044 -0.00002 0.00001 -0.00005 -0.00005 2.04039 R31 2.78531 0.00001 0.00000 0.00002 0.00002 2.78533 R32 2.70726 -0.00002 0.00003 -0.00008 -0.00005 2.70721 R33 2.65757 0.00002 -0.00001 0.00004 0.00003 2.65760 R34 2.65612 0.00002 -0.00004 0.00010 0.00006 2.65617 R35 2.62263 0.00000 0.00004 -0.00007 -0.00003 2.62260 R36 2.04988 -0.00003 0.00001 -0.00006 -0.00005 2.04983 R37 2.65671 0.00001 -0.00004 0.00007 0.00003 2.65674 R38 2.04923 -0.00002 0.00000 -0.00003 -0.00004 2.04920 R39 2.65457 0.00002 -0.00001 0.00004 0.00003 2.65460 R40 2.62494 0.00000 0.00005 -0.00008 -0.00003 2.62490 R41 2.04937 -0.00002 -0.00001 -0.00002 -0.00003 2.04934 R42 2.04728 -0.00002 0.00001 -0.00005 -0.00004 2.04724 R43 2.64450 0.00000 0.00001 -0.00003 -0.00001 2.64448 R44 2.64418 -0.00002 -0.00001 -0.00001 -0.00002 2.64416 R45 2.62554 -0.00001 -0.00003 0.00003 0.00001 2.62554 R46 2.04416 -0.00001 0.00000 -0.00002 -0.00002 2.04414 R47 2.62491 0.00001 -0.00003 0.00006 0.00003 2.62494 R48 2.63517 -0.00002 0.00004 -0.00008 -0.00005 2.63512 R49 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04808 R50 2.62279 0.00001 0.00001 -0.00001 0.00000 2.62279 R51 2.04869 -0.00002 0.00001 -0.00005 -0.00004 2.04864 A1 1.55836 0.00000 -0.00004 0.00005 0.00001 1.55837 A2 1.86572 0.00004 0.00011 -0.00003 0.00007 1.86579 A3 1.90941 0.00002 0.00004 -0.00001 0.00003 1.90945 A4 2.10780 -0.00002 0.00000 -0.00003 -0.00003 2.10777 A5 2.26568 0.00001 -0.00004 0.00005 0.00001 2.26569 A6 1.78608 -0.00002 -0.00005 0.00000 -0.00005 1.78604 A7 1.78623 -0.00003 -0.00006 0.00002 -0.00004 1.78619 A8 1.96625 -0.00001 0.00003 -0.00008 -0.00005 1.96620 A9 2.01232 0.00002 0.00006 0.00000 0.00006 2.01238 A10 2.12139 -0.00001 -0.00002 -0.00003 -0.00005 2.12134 A11 2.14945 -0.00001 -0.00004 0.00003 -0.00001 2.14944 A12 1.93072 0.00000 0.00002 -0.00002 0.00000 1.93073 A13 2.14590 -0.00001 0.00001 -0.00006 -0.00005 2.14585 A14 2.20652 0.00001 -0.00003 0.00008 0.00005 2.20657 A15 1.97687 0.00002 0.00004 0.00001 0.00005 1.97692 A16 1.89753 0.00000 -0.00012 0.00023 0.00011 1.89764 A17 1.85441 0.00000 -0.00007 0.00012 0.00005 1.85446 A18 1.92355 -0.00001 0.00004 -0.00011 -0.00007 1.92348 A19 1.91236 -0.00001 -0.00001 -0.00005 -0.00006 1.91230 A20 1.89652 0.00000 0.00012 -0.00021 -0.00009 1.89642 A21 1.91916 -0.00001 -0.00007 0.00004 -0.00002 1.91914 A22 1.92322 0.00001 0.00019 -0.00023 -0.00004 1.92318 A23 1.86771 0.00003 0.00002 0.00017 0.00019 1.86791 A24 1.90801 0.00001 -0.00010 0.00010 0.00000 1.90801 A25 1.91692 -0.00002 0.00000 -0.00009 -0.00008 1.91683 A26 1.92858 -0.00001 -0.00005 0.00000 -0.00005 1.92854 A27 1.94855 -0.00001 0.00011 -0.00015 -0.00004 1.94851 A28 1.93544 0.00000 0.00017 -0.00032 -0.00015 1.93529 A29 1.88107 0.00001 -0.00015 0.00028 0.00013 1.88120 A30 1.91072 0.00001 -0.00010 0.00022 0.00012 1.91084 A31 1.89863 0.00000 0.00002 -0.00004 -0.00002 1.89861 A32 1.88787 -0.00001 -0.00005 0.00001 -0.00004 1.88783 A33 1.92456 0.00001 0.00001 0.00005 0.00006 1.92462 A34 1.92583 -0.00001 0.00001 -0.00006 -0.00005 1.92578 A35 1.93183 -0.00001 -0.00003 0.00001 -0.00002 1.93181 A36 1.89654 0.00000 -0.00001 0.00002 0.00002 1.89656 A37 1.89512 0.00000 0.00001 0.00000 0.00001 1.89514 A38 1.88903 0.00000 0.00000 -0.00002 -0.00002 1.88901 A39 1.97966 0.00000 0.00001 0.00001 0.00002 1.97968 A40 2.13667 -0.00001 -0.00014 0.00024 0.00010 2.13677 A41 2.16653 0.00000 0.00012 -0.00024 -0.00013 2.16640 A42 1.93150 0.00001 0.00007 -0.00008 -0.00001 1.93148 A43 2.10515 -0.00001 -0.00007 0.00008 0.00001 2.10516 A44 2.24627 0.00000 0.00000 -0.00001 0.00000 2.24626 A45 1.98893 -0.00001 -0.00007 0.00011 0.00004 1.98897 A46 2.08754 0.00002 0.00004 -0.00002 0.00002 2.08756 A47 2.20662 -0.00001 0.00003 -0.00008 -0.00005 2.20657 A48 2.11616 -0.00001 -0.00002 -0.00002 -0.00003 2.11613 A49 2.09602 0.00001 0.00004 -0.00005 0.00000 2.09601 A50 2.07100 0.00000 -0.00003 0.00006 0.00003 2.07104 A51 2.11068 0.00000 0.00002 -0.00003 -0.00001 2.11067 A52 2.09713 0.00000 -0.00001 0.00004 0.00002 2.09716 A53 2.07522 -0.00001 -0.00001 -0.00001 -0.00001 2.07521 A54 2.09280 -0.00002 0.00000 -0.00004 -0.00004 2.09276 A55 2.09961 0.00000 0.00001 -0.00003 -0.00002 2.09959 A56 2.09073 0.00001 -0.00001 0.00008 0.00006 2.09079 A57 2.09596 -0.00004 -0.00001 -0.00005 -0.00007 2.09589 A58 2.09865 0.00002 0.00003 -0.00004 -0.00001 2.09864 A59 2.08857 0.00002 -0.00001 0.00009 0.00008 2.08865 A60 2.09359 -0.00001 0.00000 -0.00005 -0.00005 2.09354 A61 2.09077 0.00001 -0.00001 0.00006 0.00005 2.09082 A62 2.09883 0.00000 0.00000 -0.00001 -0.00001 2.09882 A63 2.10968 0.00000 0.00002 -0.00003 -0.00001 2.10967 A64 2.08233 0.00000 0.00000 0.00001 0.00001 2.08234 A65 2.09115 0.00000 -0.00002 0.00001 0.00000 2.09114 A66 2.10366 0.00004 0.00000 0.00008 0.00008 2.10374 A67 2.13999 -0.00003 -0.00003 -0.00003 -0.00006 2.13993 A68 2.03945 0.00000 0.00002 -0.00004 -0.00002 2.03943 A69 2.09438 0.00000 -0.00003 0.00004 0.00001 2.09439 A70 2.08920 0.00000 0.00003 -0.00003 0.00000 2.08919 A71 2.09961 0.00000 0.00000 -0.00001 -0.00001 2.09960 A72 2.06977 -0.00001 -0.00003 0.00003 0.00000 2.06976 A73 2.07472 0.00001 -0.00002 0.00004 0.00002 2.07474 A74 2.13870 0.00000 0.00005 -0.00007 -0.00002 2.13868 A75 2.06173 0.00000 -0.00004 0.00005 0.00002 2.06175 A76 2.09950 0.00000 0.00005 -0.00006 -0.00001 2.09949 A77 2.12196 0.00000 -0.00001 0.00001 -0.00001 2.12195 A78 2.08042 -0.00001 0.00001 -0.00004 -0.00003 2.08040 A79 2.12166 0.00000 -0.00003 0.00003 0.00000 2.12167 A80 2.08110 0.00001 0.00001 0.00001 0.00002 2.08112 A81 2.08164 -0.00003 -0.00002 -0.00004 -0.00005 2.08158 A82 2.04986 0.00002 0.00004 -0.00002 0.00001 2.04987 A83 2.15169 0.00001 -0.00002 0.00006 0.00004 2.15173 A84 3.13841 0.00016 0.00125 0.00137 0.00262 3.14102 A85 3.14389 -0.00003 -0.00052 0.00089 0.00037 3.14426 D1 -0.00016 0.00003 0.00034 0.00047 0.00081 0.00065 D2 3.11503 0.00001 -0.00015 0.00066 0.00051 3.11554 D3 0.00697 -0.00003 -0.00033 -0.00050 -0.00082 0.00614 D4 -3.11184 -0.00001 -0.00024 -0.00005 -0.00029 -3.11213 D5 1.23295 0.00001 0.00003 0.00039 0.00042 1.23337 D6 -0.87143 0.00000 0.00008 0.00038 0.00046 -0.87097 D7 -2.96899 0.00000 0.00001 0.00041 0.00042 -2.96857 D8 0.00140 0.00000 -0.00001 -0.00006 -0.00007 0.00132 D9 3.11969 0.00000 -0.00023 0.00044 0.00021 3.11990 D10 -0.00260 0.00000 -0.00004 0.00008 0.00004 -0.00256 D11 -3.13574 0.00001 0.00014 -0.00007 0.00007 -3.13567 D12 -3.11813 0.00000 0.00021 -0.00048 -0.00027 -3.11840 D13 0.03192 0.00000 0.00039 -0.00063 -0.00024 0.03168 D14 -1.56320 0.00000 -0.00012 0.00045 0.00033 -1.56287 D15 2.57545 0.00000 -0.00012 0.00041 0.00029 2.57574 D16 0.53711 0.00000 -0.00016 0.00048 0.00032 0.53743 D17 1.54978 0.00000 -0.00040 0.00106 0.00067 1.55045 D18 -0.59475 0.00001 -0.00039 0.00102 0.00064 -0.59412 D19 -2.63309 0.00000 -0.00043 0.00109 0.00066 -2.63243 D20 0.00021 0.00001 0.00005 0.00003 0.00008 0.00029 D21 3.13414 0.00000 -0.00002 0.00006 0.00004 3.13418 D22 -0.00170 -0.00001 -0.00007 0.00002 -0.00006 -0.00176 D23 -3.13550 0.00000 0.00000 -0.00001 -0.00002 -3.13552 D24 0.00251 0.00000 0.00006 -0.00006 0.00000 0.00252 D25 3.13529 0.00000 -0.00012 0.00010 -0.00003 3.13526 D26 -0.00672 -0.00002 -0.00026 -0.00030 -0.00056 -0.00728 D27 -3.12139 -0.00001 0.00025 -0.00051 -0.00026 -3.12165 D28 0.01241 0.00000 0.00000 -0.00009 -0.00009 0.01232 D29 3.14035 0.00001 0.00014 0.00006 0.00020 3.14055 D30 0.90978 0.00000 -0.00030 0.00025 -0.00005 0.90973 D31 3.02331 0.00001 -0.00017 0.00006 -0.00011 3.02320 D32 -1.14112 -0.00001 -0.00029 0.00007 -0.00022 -1.14135 D33 3.03985 0.00001 -0.00040 0.00048 0.00009 3.03994 D34 -1.12980 0.00001 -0.00027 0.00029 0.00002 -1.12978 D35 0.98895 -0.00001 -0.00039 0.00030 -0.00009 0.98886 D36 -1.15726 0.00000 -0.00023 0.00012 -0.00011 -1.15737 D37 0.95627 0.00000 -0.00010 -0.00007 -0.00017 0.95610 D38 3.07502 -0.00002 -0.00022 -0.00006 -0.00028 3.07474 D39 -1.05192 -0.00002 -0.00036 0.00038 0.00001 -1.05191 D40 1.08388 0.00000 -0.00029 0.00033 0.00004 1.08392 D41 -3.13598 -0.00001 -0.00035 0.00033 -0.00002 -3.13600 D42 3.12019 -0.00001 -0.00034 0.00041 0.00007 3.12026 D43 -1.02719 0.00000 -0.00027 0.00036 0.00009 -1.02710 D44 1.03613 -0.00001 -0.00032 0.00036 0.00004 1.03617 D45 1.00852 0.00001 -0.00025 0.00045 0.00020 1.00872 D46 -3.13886 0.00002 -0.00018 0.00040 0.00022 -3.13864 D47 -1.07554 0.00001 -0.00023 0.00040 0.00017 -1.07537 D48 -0.01466 0.00001 0.00020 -0.00021 -0.00001 -0.01467 D49 -3.14145 0.00001 0.00036 -0.00046 -0.00010 -3.14155 D50 2.06803 0.00000 0.00014 -0.00011 0.00003 2.06806 D51 -1.05876 0.00000 0.00030 -0.00036 -0.00006 -1.05882 D52 -2.10879 -0.00001 -0.00002 -0.00003 -0.00005 -2.10884 D53 1.04761 0.00000 0.00015 -0.00029 -0.00014 1.04747 D54 1.00676 0.00000 -0.00027 0.00049 0.00022 1.00697 D55 3.10201 0.00000 -0.00027 0.00051 0.00025 3.10226 D56 -1.09060 0.00000 -0.00028 0.00045 0.00018 -1.09042 D57 -1.14316 0.00000 -0.00049 0.00084 0.00035 -1.14281 D58 0.95210 0.00000 -0.00049 0.00087 0.00038 0.95248 D59 3.04268 -0.00001 -0.00050 0.00081 0.00031 3.04299 D60 3.08040 0.00000 -0.00038 0.00072 0.00034 3.08074 D61 -1.10753 0.00001 -0.00038 0.00075 0.00037 -1.10716 D62 0.98305 0.00000 -0.00039 0.00069 0.00030 0.98335 D63 2.35633 0.00001 0.00084 -0.00102 -0.00018 2.35615 D64 -0.81453 -0.00001 0.00028 -0.00079 -0.00051 -0.81504 D65 -1.76921 0.00001 0.00102 -0.00127 -0.00025 -1.76945 D66 1.34313 -0.00001 0.00047 -0.00105 -0.00058 1.34254 D67 0.29713 0.00001 0.00095 -0.00118 -0.00023 0.29690 D68 -2.87372 -0.00001 0.00040 -0.00096 -0.00056 -2.87428 D69 -0.01227 0.00002 0.00026 0.00044 0.00070 -0.01157 D70 -3.13910 0.00001 0.00010 0.00028 0.00038 -3.13872 D71 3.10420 0.00000 0.00016 -0.00005 0.00011 3.10431 D72 -0.02263 -0.00001 0.00001 -0.00022 -0.00021 -0.02284 D73 2.87809 -0.00001 0.00009 -0.00060 -0.00051 2.87758 D74 -0.26657 -0.00001 0.00013 -0.00059 -0.00047 -0.26704 D75 -0.27902 0.00000 0.00025 -0.00043 -0.00018 -0.27920 D76 2.85951 0.00000 0.00029 -0.00042 -0.00013 2.85938 D77 3.12791 0.00000 0.00006 -0.00004 0.00002 3.12794 D78 -0.03269 0.00000 0.00007 -0.00003 0.00004 -0.03266 D79 -0.01065 0.00000 0.00002 -0.00004 -0.00002 -0.01068 D80 3.11193 0.00000 0.00003 -0.00004 -0.00001 3.11192 D81 -3.13091 0.00000 -0.00006 0.00002 -0.00004 -3.13095 D82 0.00288 0.00000 -0.00003 -0.00006 -0.00009 0.00279 D83 0.00769 0.00000 -0.00002 0.00003 0.00001 0.00770 D84 3.14149 0.00000 0.00000 -0.00005 -0.00004 3.14144 D85 0.00608 0.00000 -0.00001 0.00004 0.00003 0.00611 D86 3.13837 0.00000 -0.00001 0.00001 0.00001 3.13837 D87 -3.11674 0.00000 -0.00002 0.00003 0.00002 -3.11672 D88 0.01555 0.00000 -0.00002 0.00001 -0.00001 0.01555 D89 3.14042 0.00000 -0.00004 0.00000 -0.00004 3.14038 D90 0.00160 0.00000 -0.00001 -0.00001 -0.00002 0.00158 D91 0.00808 0.00000 -0.00004 0.00002 -0.00001 0.00807 D92 -3.13073 0.00000 -0.00001 0.00001 0.00000 -3.13073 D93 3.13986 0.00000 0.00003 -0.00001 0.00002 3.13988 D94 0.00119 0.00000 0.00001 0.00004 0.00005 0.00123 D95 -0.00451 0.00000 0.00001 0.00000 0.00001 -0.00451 D96 3.14000 0.00000 -0.00002 0.00005 0.00003 3.14003 D97 -0.00021 0.00000 0.00001 -0.00001 0.00000 -0.00021 D98 -3.13396 0.00000 -0.00002 0.00007 0.00005 -3.13391 D99 3.13845 0.00000 0.00003 -0.00006 -0.00003 3.13842 D100 0.00470 0.00000 0.00001 0.00002 0.00003 0.00472 D101 -3.12836 0.00000 0.00009 -0.00012 -0.00003 -3.12839 D102 0.01042 0.00000 0.00012 -0.00009 0.00003 0.01045 D103 -0.00075 0.00000 -0.00007 0.00012 0.00005 -0.00069 D104 3.13804 0.00000 -0.00004 0.00016 0.00012 3.13815 D105 -0.01164 0.00000 -0.00012 0.00025 0.00013 -0.01151 D106 3.12818 0.00000 -0.00005 0.00008 0.00003 3.12821 D107 -3.13894 0.00000 0.00004 0.00001 0.00004 -3.13890 D108 0.00088 0.00000 0.00011 -0.00017 -0.00006 0.00082 D109 -3.14117 0.00000 0.00000 -0.00001 -0.00001 -3.14117 D110 0.00019 0.00000 -0.00002 -0.00001 -0.00003 0.00016 D111 0.00325 0.00000 -0.00002 -0.00005 -0.00007 0.00318 D112 -3.13858 0.00000 -0.00005 -0.00004 -0.00009 -3.13867 D113 -3.14154 0.00000 0.00005 -0.00006 -0.00002 -3.14155 D114 -0.00061 0.00000 0.00000 -0.00001 -0.00002 -0.00063 D115 0.00029 0.00000 0.00007 -0.00007 0.00001 0.00030 D116 3.14122 0.00000 0.00002 -0.00002 0.00001 3.14122 D117 -0.00018 0.00000 -0.00003 0.00002 -0.00001 -0.00019 D118 -3.14080 0.00000 -0.00004 0.00002 -0.00003 -3.14082 D119 -3.14110 0.00000 0.00002 -0.00003 -0.00001 -3.14111 D120 0.00147 0.00000 0.00001 -0.00003 -0.00003 0.00144 D121 3.13943 0.00000 0.00001 -0.00007 -0.00006 3.13937 D122 -0.00042 0.00000 -0.00006 0.00010 0.00004 -0.00038 D123 -0.00311 0.00000 0.00002 -0.00007 -0.00005 -0.00316 D124 3.14022 0.00000 -0.00005 0.00011 0.00006 3.14028 Item Value Threshold Converged? Maximum Force 0.000158 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.004179 0.000006 NO RMS Displacement 0.000808 0.000004 NO Predicted change in Energy=-3.124443D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976829 7.972574 6.697171 2 9 0 -2.017208 10.811202 2.783377 3 9 0 2.367297 9.375134 -0.102507 4 8 0 1.104602 8.434522 4.445488 5 7 0 1.123343 11.228912 5.090687 6 7 0 2.131261 10.951812 5.963026 7 7 0 2.710289 12.670939 4.596203 8 7 0 -0.486350 7.370530 6.501243 9 7 0 3.756803 4.177289 12.017404 10 6 0 3.052186 11.841481 5.623191 11 6 0 1.492561 12.252779 4.288162 12 6 0 -0.101969 10.449382 5.099346 13 6 0 -0.046188 9.200678 4.160431 14 6 0 -1.344720 8.331248 4.370918 15 6 0 -1.359304 7.096891 3.445238 16 6 0 -1.466257 7.884190 5.808834 17 6 0 -2.188994 7.269274 8.064418 18 6 0 -0.867233 7.020980 7.787399 19 6 0 2.976595 4.663257 11.303522 20 6 0 0.121849 6.424506 8.703049 21 6 0 -0.119109 6.345880 10.086359 22 6 0 0.809774 5.768373 10.940587 23 6 0 2.014394 5.258856 10.425028 24 6 0 2.270156 5.340060 9.046141 25 6 0 1.332061 5.916948 8.199613 26 6 0 0.066064 9.652590 2.700935 27 6 0 1.181213 9.301699 1.931753 28 6 0 1.278989 9.730774 0.613912 29 6 0 0.301710 10.509499 0.007283 30 6 0 -0.815296 10.867721 0.761243 31 6 0 -0.910036 10.437663 2.077447 32 1 0 4.001093 11.898533 6.138632 33 1 0 0.852024 12.655117 3.516434 34 1 0 0.958771 8.016120 5.316139 35 1 0 -2.208134 8.958258 4.134939 36 1 0 -2.739369 7.062532 8.970046 37 1 0 -1.032669 6.754775 10.504495 38 1 0 0.614708 5.715856 12.005991 39 1 0 3.199346 4.948986 8.646480 40 1 0 1.528480 5.971972 7.135636 41 1 0 1.965458 8.698369 2.368851 42 1 0 0.415432 10.824357 -1.023514 43 1 0 -1.611534 11.473255 0.343393 44 1 0 -0.931671 11.097931 4.814894 45 1 0 -0.250095 10.125147 6.129757 46 1 0 -0.472340 6.483813 3.618107 47 1 0 -2.247545 6.488950 3.636523 48 1 0 -1.372970 7.401397 2.396257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929144 0.000000 3 F 8.761420 5.441921 0.000000 4 O 4.684181 4.261094 4.812838 0.000000 5 N 5.476855 3.919340 5.652714 2.867970 0.000000 6 N 5.958810 5.228742 6.271548 3.113471 1.361491 7 N 7.670203 5.393904 5.749596 4.533010 2.200535 8 N 2.569695 5.291907 7.468015 2.808796 4.412243 9 N 9.383543 12.752069 13.260489 9.082517 10.229365 10 C 7.243679 5.901252 6.271807 4.097247 2.092662 11 C 6.640702 4.081790 5.322028 3.841140 1.352284 12 C 4.117334 3.027007 5.857522 2.437829 1.452285 13 C 4.065949 2.893957 4.901835 1.411584 2.519307 14 C 2.864242 3.020381 5.905954 2.452632 3.873740 15 C 3.736078 3.829752 5.627116 2.976674 5.093588 16 C 1.754646 4.245507 7.201597 2.961569 4.290562 17 C 1.727623 6.361145 9.586089 5.030132 5.957633 18 C 2.558227 6.381886 8.846177 4.129722 5.379716 19 C 8.222732 11.633063 12.355991 8.047324 9.227225 20 C 4.002733 7.672104 9.554373 4.809655 6.093805 21 C 4.722213 8.767863 10.916574 6.138348 7.095380 22 C 6.099463 9.998101 11.721114 7.027203 8.008567 23 C 6.795108 10.270209 11.309168 6.831359 8.055478 24 C 6.322867 9.356126 9.999451 5.665705 7.186054 25 C 5.004944 8.031621 9.052953 4.525856 6.158405 26 C 5.296371 2.385204 3.637574 2.367640 3.051810 27 C 6.462592 3.637823 2.355929 2.660212 3.700859 28 C 7.629502 4.091310 1.350610 4.048662 4.723363 29 C 7.870159 3.629752 2.359128 4.964658 5.199387 30 C 6.949053 2.353043 3.619776 4.814575 4.757401 31 C 5.629400 1.365173 4.077018 3.698508 3.720258 32 H 8.025990 6.975670 6.927384 4.822424 3.134968 33 H 6.833989 3.488537 5.113812 4.329014 2.141482 34 H 4.171102 4.804562 5.761301 0.976913 3.224895 35 H 2.850877 2.301428 6.250144 3.368228 4.143436 36 H 2.459782 7.269726 10.664773 6.093447 6.879586 37 H 4.445055 8.777219 11.442663 6.640861 7.346809 38 H 6.795255 10.860302 12.770185 8.049369 8.858551 39 H 7.147519 9.795611 9.840115 5.846815 7.509389 40 H 4.948987 7.411627 8.042130 3.671610 5.655208 41 H 6.609639 4.527419 2.593665 2.263429 3.810669 42 H 8.902195 4.517779 2.599669 6.008016 6.168327 43 H 7.381686 2.560548 4.520181 5.782601 5.484164 44 H 4.182522 2.321134 6.167013 3.372924 2.077571 45 H 3.520030 3.845987 6.801057 2.744117 2.045555 46 H 4.239045 4.670084 5.501477 2.641320 5.218300 47 H 3.478586 4.411663 6.603573 3.959364 5.995391 48 H 4.625631 3.491658 4.912134 3.377137 5.304847 6 7 8 9 10 6 N 0.000000 7 N 2.271316 0.000000 8 N 4.468461 6.476266 0.000000 9 N 9.229954 11.327467 7.656969 0.000000 10 C 1.324802 1.363672 5.769021 10.006112 0.000000 11 C 2.214864 1.323861 5.714033 11.405328 2.093776 12 C 2.446568 3.619015 3.404760 10.103900 3.487269 13 C 3.325222 4.453176 3.003762 10.071207 4.325901 14 C 4.635149 5.943633 2.489591 10.087104 5.763914 15 C 5.777865 6.996880 3.189999 10.400994 6.834900 16 C 4.730350 6.467378 1.305180 8.920080 6.009237 17 C 6.053226 8.075239 2.313605 7.780679 7.371203 18 C 5.269796 7.409754 1.386166 6.881950 6.578972 19 C 8.293455 10.449020 6.510238 1.163837 9.154166 20 C 5.660562 7.911014 2.472411 5.408126 6.885928 21 C 6.578803 8.840457 3.746709 4.842977 7.757486 22 C 7.306879 9.566012 4.894346 3.517963 8.377693 23 C 7.234146 9.455075 5.109694 2.596428 8.213744 24 C 6.404424 8.587052 4.265869 3.520023 7.388953 25 C 5.566947 7.778205 2.881663 4.845752 6.685571 26 C 4.073605 4.437838 4.467135 11.419154 4.716752 27 C 4.458320 4.559511 5.233585 11.602310 4.855692 28 C 5.552506 5.152848 6.583908 12.923637 5.717709 29 C 6.246100 5.615271 7.255734 14.009909 6.393568 30 C 5.978948 5.512556 6.729499 13.869648 6.288416 31 C 4.961004 4.943522 5.399702 12.640191 5.499292 32 H 2.103185 2.154501 6.385252 9.707587 1.081369 33 H 3.243995 2.149256 6.215077 12.352238 3.152957 34 H 3.226683 5.025283 1.977279 8.214168 4.371505 35 H 5.113366 6.179616 3.329387 10.980501 6.180520 36 H 6.920384 8.960107 3.356478 7.733775 8.220821 37 H 6.946259 9.160713 4.087009 5.645474 8.147867 38 H 8.138341 10.376397 5.852566 3.498583 9.176312 39 H 6.661505 8.733412 4.904108 3.502771 7.527843 40 H 5.151424 7.260962 2.533369 5.658442 6.249824 41 H 4.245420 4.614888 4.985096 10.804798 4.653049 42 H 7.195280 6.344876 8.328512 15.013788 7.222583 43 H 6.772053 6.180534 7.484484 14.776085 7.054229 44 H 3.274311 3.973168 4.115288 11.034185 4.132472 45 H 2.526268 4.194844 2.789576 9.278828 3.755991 46 H 5.678063 7.026118 3.016444 9.682659 6.719170 47 H 6.671109 7.982362 3.476437 10.565753 7.789966 48 H 6.132448 7.020032 4.199756 11.369956 7.050493 11 12 13 14 15 11 C 0.000000 12 C 2.540234 0.000000 13 C 3.420436 1.563309 0.000000 14 C 4.841015 2.561549 1.576832 0.000000 15 C 5.952045 3.944130 2.581026 1.542962 0.000000 16 C 5.491049 2.990796 2.543023 1.510706 2.493565 17 C 7.255983 4.822905 4.854179 3.934785 4.696268 18 C 6.721980 4.423257 4.310464 3.690141 4.370614 19 C 10.441191 9.024888 8.986053 8.954826 9.299206 20 C 7.439008 5.407069 5.326419 4.955184 5.503680 21 C 8.432557 6.458275 6.578131 6.173336 6.797543 22 C 9.314960 7.540770 7.647477 7.373651 7.915183 23 C 9.319248 7.731975 7.683042 7.574661 7.967288 24 C 8.427853 6.878179 6.643793 6.623613 6.901417 25 C 7.447682 5.675479 5.384928 5.258603 5.589257 26 C 3.363803 2.532882 1.531977 2.554427 3.019479 27 C 3.789258 3.605188 2.546316 3.643026 3.688637 28 C 4.461641 4.747902 3.822944 4.791411 4.681275 29 C 4.773163 5.108393 4.368373 5.147506 5.120976 30 C 4.436638 4.416219 3.863294 4.443393 4.660357 31 C 3.735557 3.128096 2.572001 3.144192 3.637781 32 H 3.137270 4.473843 5.250922 6.665437 7.684009 33 H 1.080614 2.877669 3.626936 4.924599 5.982384 34 H 4.392147 2.663257 1.936177 2.509744 3.117487 35 H 4.957065 2.754898 2.175644 1.092846 2.158909 36 H 8.171165 5.780048 5.912469 4.970580 5.694670 37 H 8.674539 6.613014 6.870424 6.340616 7.075086 38 H 10.152186 8.403668 8.610086 8.305058 8.893283 39 H 8.674874 7.330430 6.981046 7.097088 7.242079 40 H 6.896227 5.181896 4.664330 4.633047 4.819106 41 H 4.067090 3.846545 2.740218 3.885913 3.844136 42 H 5.604864 6.156113 5.451855 6.197873 6.083867 43 H 5.079791 5.093741 4.710063 5.115110 5.370067 44 H 2.736426 1.090841 2.193620 2.832359 4.250546 45 H 3.309855 1.090328 2.185055 2.740400 4.196108 46 H 6.131132 4.249351 2.803048 2.177334 1.091995 47 H 6.901794 4.735860 3.531844 2.179103 1.093231 48 H 5.943609 4.267593 2.847819 2.182820 1.092369 16 17 18 19 20 16 C 0.000000 17 C 2.447066 0.000000 18 C 2.240242 1.373114 0.000000 19 C 7.765626 6.630718 5.718128 0.000000 20 C 3.609604 2.541944 1.473933 4.244294 0.000000 21 C 4.741142 3.037322 2.510112 3.727746 1.406339 22 C 5.999324 4.417879 3.784702 2.459292 2.431116 23 C 6.349532 5.223287 4.285550 1.432592 2.811704 24 C 5.559995 4.956780 3.775332 2.460261 2.430834 25 C 4.173302 3.774240 2.495135 3.729676 1.405587 26 C 3.890280 6.287482 5.802459 10.361908 6.815351 27 C 4.904098 7.286881 6.609569 10.609834 7.433097 28 C 6.159015 8.578808 7.962925 11.951123 8.815017 29 C 6.608778 9.034384 8.606184 12.997637 9.609155 30 C 5.899439 8.256648 8.010430 12.806774 9.148371 31 C 4.555530 6.893348 6.654255 11.557254 7.814654 32 H 6.790849 7.965919 7.085870 8.948457 7.182599 33 H 5.778517 7.677191 7.276022 11.358801 8.139695 34 H 2.478086 4.244908 3.229818 7.152765 3.834688 35 H 2.122717 4.277131 4.346439 9.834482 5.719821 36 H 3.505596 1.079730 2.214785 6.623736 2.943627 37 H 4.849001 2.748776 2.735113 4.592069 2.164994 38 H 6.887442 5.080339 4.657898 2.679541 3.413872 39 H 6.199638 5.895485 4.644162 2.681628 3.413406 40 H 3.792813 4.045397 2.695302 4.602286 2.154107 41 H 4.926767 7.193141 6.340224 9.855601 6.977923 42 H 7.672439 10.100108 9.682103 14.016937 10.679462 43 H 6.540148 8.810287 8.705744 13.694941 9.918585 44 H 3.406145 5.176764 5.045936 9.938906 6.169972 45 H 2.569811 3.957052 3.572744 8.186063 4.522712 46 H 2.783560 4.830479 4.222260 8.618304 5.119883 47 H 2.697413 4.496508 4.406596 9.455563 5.593556 48 H 3.447821 5.728124 5.428158 10.283748 6.554725 21 22 23 24 25 21 C 0.000000 22 C 1.387820 0.000000 23 C 2.418296 1.405887 0.000000 24 C 2.793262 2.430039 1.404755 0.000000 25 C 2.418612 2.794243 2.418912 1.389040 0.000000 26 C 8.094016 9.139590 9.097389 7.982329 6.767070 27 C 8.770706 9.684082 9.443224 8.215528 7.124981 28 C 10.155759 11.070727 10.807260 9.558414 8.490639 29 C 10.913321 11.927847 11.791181 10.597114 9.448144 30 C 10.386987 11.500576 11.526285 10.426629 9.189704 31 C 9.028340 10.164412 10.249607 9.201189 7.933775 32 H 7.961944 8.415590 8.148955 7.379927 6.866639 33 H 9.160430 10.126553 10.187465 9.278945 8.219825 34 H 5.167835 6.058794 5.900643 4.774300 3.586125 35 H 6.827001 8.099382 8.430928 7.567453 6.189033 36 H 2.936921 4.260786 5.288524 5.297928 4.299125 37 H 1.084723 2.134892 3.395392 3.877740 3.406814 38 H 2.149513 1.084387 2.160421 3.412103 3.878601 39 H 3.877720 3.412386 2.159482 1.084464 2.150208 40 H 3.400165 3.877581 3.400697 2.144627 1.083353 41 H 8.333040 9.132094 8.759830 7.480460 6.491170 42 H 11.990487 12.994545 12.829676 11.615312 10.487562 43 H 11.110476 12.276357 12.385696 11.332318 10.062678 44 H 7.143569 8.304272 8.616710 7.829957 6.589643 45 H 5.473090 6.576389 6.874450 6.144431 4.949391 46 H 6.479357 7.468224 7.349730 6.188134 4.956551 47 H 6.793459 7.950835 8.109319 7.140976 5.827740 48 H 7.862820 8.968651 8.973621 7.857635 6.572649 26 27 28 29 30 26 C 0.000000 27 C 1.399401 0.000000 28 C 2.415154 1.389378 0.000000 29 C 2.836474 2.436369 1.389059 0.000000 30 C 2.452702 2.794382 2.387548 1.394446 0.000000 31 C 1.399231 2.384316 2.726437 2.399806 1.387919 32 H 5.687396 5.691493 6.529285 7.294401 7.292222 33 H 3.209041 3.723572 4.142309 4.149779 3.683181 34 H 3.211581 3.627156 5.015329 5.901917 5.659154 35 H 2.776768 4.057050 5.015420 5.073776 4.119207 36 H 7.340341 8.361962 9.648404 10.072779 9.250188 37 H 8.396433 9.213034 10.584138 11.228089 10.578021 38 H 10.118446 10.708383 12.097120 12.924627 12.451144 39 H 8.203100 8.252667 9.543344 10.674798 10.645456 40 H 5.945770 6.187736 7.531516 8.538591 8.372248 41 H 2.151398 1.081712 2.148700 3.409582 3.875962 42 H 3.920028 3.411527 2.150074 1.083795 2.168393 43 H 3.418649 3.877884 3.385934 2.168478 1.084096 44 H 2.748328 4.000403 4.940080 4.998060 4.061850 45 H 3.475642 4.511091 5.737436 6.159294 5.449019 46 H 3.342489 3.676753 4.757636 5.462907 5.243848 47 H 4.029482 4.751229 5.664102 5.986226 5.430673 48 H 2.689148 3.217260 3.954193 4.262869 3.872941 31 32 33 34 35 31 C 0.000000 32 H 6.538085 0.000000 33 H 3.176892 4.167130 0.000000 34 H 4.454822 5.000535 4.977010 0.000000 35 H 2.847274 7.156431 4.838789 3.508867 0.000000 36 H 7.889607 8.765708 8.597499 5.285509 5.220561 37 H 9.197491 8.417705 9.338045 5.698759 6.841659 38 H 11.099383 9.171641 10.967326 7.082635 8.968561 39 H 9.495514 7.431575 9.550484 5.051599 8.103648 40 H 7.174541 6.498612 7.630246 2.795296 5.646625 41 H 3.373207 5.347533 4.267615 3.188321 4.539325 42 H 3.394460 8.081285 4.914614 6.955043 6.080712 43 H 2.138105 8.078815 4.187375 6.579244 4.588786 44 H 2.816032 5.169663 2.700444 3.650010 2.582614 45 H 4.117572 4.606254 3.800640 2.563460 3.029001 46 H 4.265928 7.462161 6.312628 2.698028 3.066427 47 H 4.451065 8.635370 6.902417 3.928590 2.519415 48 H 3.087857 7.944190 5.814376 3.786899 2.478776 36 37 38 39 40 36 H 0.000000 37 H 2.315615 0.000000 38 H 4.720205 2.459206 0.000000 39 H 6.311902 4.962161 4.307524 0.000000 40 H 4.771679 4.303658 4.961949 2.474053 0.000000 41 H 8.269652 8.885664 10.178133 7.415455 5.508760 42 H 11.134422 12.310706 13.996589 11.652422 9.558047 43 H 9.754262 11.218161 13.195454 11.603961 9.287539 44 H 6.067743 7.158545 9.114269 8.340017 6.141144 45 H 4.862442 5.577649 7.397288 6.710081 4.628606 46 H 5.841026 6.914457 8.492822 6.412605 4.079004 47 H 5.386776 6.979657 8.879086 7.559085 5.173918 48 H 6.722840 8.141095 9.956852 8.123156 5.737890 41 42 43 44 45 41 H 0.000000 42 H 4.293081 0.000000 43 H 4.959571 2.529445 0.000000 44 H 4.487135 5.998044 4.538436 0.000000 45 H 4.592252 7.218109 6.095319 1.771925 0.000000 46 H 3.522465 6.416628 6.075858 4.788879 4.429118 47 H 4.923202 6.899504 6.007704 4.935867 4.840243 48 H 3.581618 5.158476 4.566311 4.439472 4.755910 46 47 48 46 H 0.000000 47 H 1.775307 0.000000 48 H 1.773700 1.770791 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275572 0.0713080 0.0647675 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3706368769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.000610 0.000270 -0.000510 Rot= 1.000000 -0.000014 0.000004 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 1.42D-14 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 5.05D-15 for 3655 3393. Iteration 1 A^-1*A deviation from unit magnitude is 1.42D-14 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3064 2491. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486051 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004910 0.000016602 0.000007691 2 9 0.000011003 -0.000003659 -0.000000628 3 9 0.000030732 -0.000008882 -0.000016750 4 8 0.000025529 -0.000009985 0.000028147 5 7 0.000008228 0.000035850 -0.000019654 6 7 0.000001688 0.000000786 0.000003812 7 7 0.000027351 0.000024273 -0.000006547 8 7 -0.000005929 -0.000002278 0.000025729 9 7 0.000010178 0.000023779 0.000037664 10 6 0.000000862 -0.000016576 0.000015661 11 6 -0.000023819 -0.000024097 0.000000490 12 6 -0.000022043 -0.000020177 0.000007900 13 6 -0.000008414 0.000014463 -0.000019802 14 6 -0.000030718 -0.000013900 -0.000015275 15 6 0.000004309 -0.000005066 -0.000005836 16 6 -0.000015491 -0.000005725 -0.000004247 17 6 -0.000003434 -0.000015843 -0.000022806 18 6 0.000010997 0.000006486 0.000009343 19 6 -0.000004444 -0.000055976 -0.000067730 20 6 0.000003115 -0.000001982 -0.000000017 21 6 -0.000018499 0.000010412 -0.000011520 22 6 0.000019706 -0.000009135 0.000017190 23 6 -0.000022987 0.000033485 0.000029302 24 6 0.000031720 -0.000014085 0.000002332 25 6 -0.000016273 0.000003547 0.000000134 26 6 -0.000017669 -0.000002056 0.000003018 27 6 0.000008238 0.000005360 -0.000003891 28 6 -0.000031361 0.000013187 0.000029730 29 6 0.000003707 -0.000005187 -0.000008555 30 6 -0.000003143 0.000004528 -0.000004319 31 6 -0.000005043 0.000007743 0.000018115 32 1 -0.000000995 0.000000099 -0.000001284 33 1 -0.000005340 -0.000003149 0.000008996 34 1 0.000018226 0.000004753 -0.000023833 35 1 0.000006977 -0.000000314 0.000007817 36 1 -0.000000191 -0.000000582 -0.000007097 37 1 0.000004262 -0.000004325 -0.000004396 38 1 0.000000936 0.000000270 -0.000008899 39 1 -0.000008266 0.000004080 0.000003658 40 1 -0.000001474 -0.000001443 0.000002105 41 1 0.000000156 -0.000004541 -0.000002431 42 1 -0.000001883 0.000001243 0.000002741 43 1 0.000005436 -0.000001288 0.000000326 44 1 0.000009745 0.000002084 -0.000007326 45 1 0.000005590 0.000007020 -0.000006622 46 1 -0.000006107 0.000002032 -0.000004535 47 1 0.000002770 0.000006153 -0.000001215 48 1 -0.000002849 0.000002017 0.000013318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067730 RMS 0.000015272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000061148 RMS 0.000009903 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.01D-07 DEPred=-3.12D-07 R= 6.44D-01 Trust test= 6.44D-01 RLast= 3.92D-03 DXMaxT set to 9.16D-02 ITU= 0 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00222 0.00249 0.00337 0.00756 0.00903 Eigenvalues --- 0.00978 0.01095 0.01207 0.01492 0.01545 Eigenvalues --- 0.01715 0.01740 0.01870 0.01951 0.02016 Eigenvalues --- 0.02021 0.02085 0.02093 0.02116 0.02126 Eigenvalues --- 0.02129 0.02130 0.02160 0.02161 0.02167 Eigenvalues --- 0.02183 0.02188 0.02196 0.02210 0.02222 Eigenvalues --- 0.02226 0.02288 0.02405 0.02439 0.02482 Eigenvalues --- 0.02958 0.04309 0.04413 0.04796 0.05094 Eigenvalues --- 0.05407 0.05520 0.05569 0.05820 0.06018 Eigenvalues --- 0.07068 0.07818 0.07992 0.09690 0.12695 Eigenvalues --- 0.15373 0.15947 0.15978 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16018 0.16056 0.16355 0.17497 Eigenvalues --- 0.18417 0.19047 0.20275 0.22029 0.22143 Eigenvalues --- 0.22325 0.22888 0.23029 0.23130 0.23638 Eigenvalues --- 0.23858 0.24117 0.24433 0.24649 0.24994 Eigenvalues --- 0.24997 0.25010 0.25044 0.25142 0.25637 Eigenvalues --- 0.26514 0.26856 0.28190 0.28699 0.29039 Eigenvalues --- 0.29980 0.31825 0.32204 0.34278 0.34385 Eigenvalues --- 0.34467 0.34621 0.34761 0.34854 0.35272 Eigenvalues --- 0.35303 0.35362 0.35385 0.35423 0.35467 Eigenvalues --- 0.35538 0.35672 0.35810 0.35933 0.35977 Eigenvalues --- 0.37259 0.38139 0.40536 0.41148 0.41856 Eigenvalues --- 0.42410 0.42495 0.44286 0.44774 0.44937 Eigenvalues --- 0.45851 0.46074 0.46217 0.46389 0.46566 Eigenvalues --- 0.47133 0.47470 0.48149 0.49045 0.50613 Eigenvalues --- 0.51265 0.51760 0.52535 0.54183 0.58465 Eigenvalues --- 0.61968 0.63417 1.25459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.37974401D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.61272 0.21876 0.07448 0.06684 0.02719 Iteration 1 RMS(Cart)= 0.00047608 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31580 -0.00001 0.00002 -0.00004 -0.00002 3.31578 R2 3.26473 -0.00001 -0.00001 -0.00001 -0.00003 3.26471 R3 2.57980 -0.00001 -0.00001 0.00000 -0.00002 2.57979 R4 2.55228 0.00004 0.00008 -0.00003 0.00004 2.55233 R5 2.66751 0.00004 0.00005 0.00003 0.00008 2.66759 R6 1.84610 -0.00003 0.00005 -0.00014 -0.00009 1.84601 R7 2.57285 0.00000 0.00000 0.00000 0.00000 2.57284 R8 2.55545 -0.00002 -0.00005 0.00003 -0.00002 2.55543 R9 2.74442 0.00001 0.00002 0.00003 0.00005 2.74447 R10 2.50351 0.00000 0.00001 -0.00001 0.00000 2.50351 R11 2.57697 0.00002 -0.00001 0.00005 0.00004 2.57700 R12 2.50174 0.00003 0.00005 -0.00001 0.00003 2.50177 R13 2.46643 0.00002 -0.00002 0.00005 0.00003 2.46646 R14 2.61947 0.00000 0.00000 -0.00001 0.00000 2.61947 R15 2.19933 0.00002 0.00000 0.00002 0.00002 2.19935 R16 2.04349 0.00000 0.00001 -0.00003 -0.00002 2.04347 R17 2.04206 0.00000 0.00002 -0.00005 -0.00003 2.04204 R18 2.95423 0.00000 -0.00001 0.00000 -0.00001 2.95422 R19 2.06139 0.00000 0.00002 -0.00005 -0.00003 2.06136 R20 2.06042 -0.00001 0.00001 -0.00005 -0.00004 2.06038 R21 2.97978 0.00004 -0.00006 0.00015 0.00009 2.97987 R22 2.89502 -0.00001 -0.00002 0.00002 -0.00001 2.89501 R23 2.91578 0.00000 0.00002 -0.00005 -0.00003 2.91575 R24 2.85482 0.00002 0.00003 -0.00002 0.00000 2.85482 R25 2.06518 -0.00001 0.00002 -0.00006 -0.00003 2.06515 R26 2.06357 -0.00001 0.00003 -0.00006 -0.00004 2.06354 R27 2.06591 -0.00001 0.00003 -0.00007 -0.00004 2.06587 R28 2.06428 -0.00001 0.00001 -0.00006 -0.00005 2.06423 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04039 -0.00001 0.00002 -0.00004 -0.00003 2.04037 R31 2.78533 0.00001 -0.00001 0.00002 0.00002 2.78535 R32 2.70721 0.00000 0.00003 -0.00005 -0.00002 2.70719 R33 2.65760 0.00000 -0.00001 0.00002 0.00001 2.65760 R34 2.65617 0.00000 -0.00003 0.00005 0.00001 2.65619 R35 2.62260 0.00002 0.00003 -0.00001 0.00002 2.62262 R36 2.04983 -0.00001 0.00001 -0.00005 -0.00003 2.04980 R37 2.65674 -0.00001 -0.00002 0.00003 0.00000 2.65674 R38 2.04920 -0.00001 0.00001 -0.00004 -0.00003 2.04917 R39 2.65460 0.00000 -0.00001 0.00002 0.00001 2.65461 R40 2.62490 0.00001 0.00003 -0.00002 0.00001 2.62491 R41 2.04934 -0.00001 0.00000 -0.00003 -0.00003 2.04931 R42 2.04724 0.00000 0.00002 -0.00004 -0.00002 2.04722 R43 2.64448 0.00000 0.00001 -0.00001 0.00000 2.64449 R44 2.64416 -0.00001 0.00001 -0.00003 -0.00002 2.64414 R45 2.62554 -0.00001 -0.00002 0.00001 -0.00001 2.62553 R46 2.04414 0.00000 0.00000 -0.00001 -0.00001 2.04413 R47 2.62494 0.00000 -0.00003 0.00004 0.00001 2.62495 R48 2.63512 0.00000 0.00003 -0.00004 -0.00001 2.63511 R49 2.04808 0.00000 0.00001 -0.00002 -0.00002 2.04806 R50 2.62279 0.00001 0.00000 0.00001 0.00001 2.62280 R51 2.04864 0.00000 0.00001 -0.00004 -0.00002 2.04862 A1 1.55837 0.00000 -0.00002 0.00001 -0.00001 1.55836 A2 1.86579 0.00003 0.00002 0.00013 0.00015 1.86594 A3 1.90945 0.00001 0.00002 0.00000 0.00002 1.90946 A4 2.10777 -0.00001 0.00001 -0.00003 -0.00002 2.10775 A5 2.26569 0.00000 -0.00003 0.00004 0.00000 2.26569 A6 1.78604 0.00000 -0.00002 0.00001 -0.00001 1.78603 A7 1.78619 -0.00001 -0.00003 0.00000 -0.00003 1.78616 A8 1.96620 0.00001 0.00003 -0.00004 -0.00001 1.96619 A9 2.01238 0.00000 0.00002 -0.00001 0.00001 2.01240 A10 2.12134 0.00000 -0.00001 0.00000 -0.00001 2.12133 A11 2.14944 0.00000 -0.00002 0.00001 -0.00001 2.14943 A12 1.93073 0.00000 0.00001 0.00000 0.00001 1.93073 A13 2.14585 -0.00001 0.00002 -0.00008 -0.00005 2.14580 A14 2.20657 0.00001 -0.00003 0.00008 0.00005 2.20662 A15 1.97692 0.00001 0.00001 0.00001 0.00003 1.97695 A16 1.89764 -0.00001 -0.00009 0.00006 -0.00003 1.89761 A17 1.85446 0.00000 -0.00006 0.00008 0.00002 1.85448 A18 1.92348 0.00000 0.00005 -0.00009 -0.00005 1.92344 A19 1.91230 0.00000 0.00000 0.00002 0.00002 1.91232 A20 1.89642 0.00000 0.00009 -0.00007 0.00001 1.89644 A21 1.91914 0.00000 -0.00004 0.00004 0.00000 1.91914 A22 1.92318 0.00002 0.00009 0.00003 0.00013 1.92331 A23 1.86791 -0.00001 -0.00006 0.00014 0.00008 1.86799 A24 1.90801 0.00000 -0.00005 0.00002 -0.00002 1.90799 A25 1.91683 -0.00001 0.00005 -0.00016 -0.00011 1.91672 A26 1.92854 0.00000 0.00000 -0.00008 -0.00007 1.92847 A27 1.94851 -0.00001 0.00007 -0.00005 0.00002 1.94853 A28 1.93529 0.00002 0.00011 -0.00006 0.00005 1.93534 A29 1.88120 -0.00001 -0.00011 0.00008 -0.00003 1.88117 A30 1.91084 -0.00001 -0.00008 0.00014 0.00006 1.91091 A31 1.89861 0.00001 0.00002 -0.00004 -0.00002 1.89859 A32 1.88783 -0.00001 -0.00002 -0.00008 -0.00009 1.88774 A33 1.92462 0.00001 -0.00001 0.00008 0.00006 1.92468 A34 1.92578 0.00000 0.00002 -0.00005 -0.00004 1.92575 A35 1.93181 -0.00001 0.00000 -0.00005 -0.00005 1.93176 A36 1.89656 0.00000 -0.00001 0.00003 0.00002 1.89658 A37 1.89514 0.00000 0.00000 0.00001 0.00002 1.89515 A38 1.88901 0.00000 0.00000 -0.00002 -0.00002 1.88900 A39 1.97968 -0.00001 0.00000 0.00001 0.00001 1.97969 A40 2.13677 -0.00003 -0.00009 0.00005 -0.00004 2.13673 A41 2.16640 0.00003 0.00009 -0.00007 0.00002 2.16642 A42 1.93148 0.00001 0.00004 -0.00001 0.00003 1.93152 A43 2.10516 -0.00001 -0.00004 0.00001 -0.00003 2.10513 A44 2.24626 0.00000 0.00001 -0.00001 0.00000 2.24626 A45 1.98897 -0.00001 -0.00004 0.00002 -0.00002 1.98894 A46 2.08756 0.00001 0.00001 0.00002 0.00003 2.08760 A47 2.20657 0.00000 0.00003 -0.00004 -0.00001 2.20656 A48 2.11613 0.00000 0.00000 -0.00002 -0.00002 2.11611 A49 2.09601 0.00000 0.00002 -0.00001 0.00001 2.09603 A50 2.07104 0.00000 -0.00002 0.00003 0.00001 2.07104 A51 2.11067 0.00000 0.00001 -0.00001 0.00000 2.11066 A52 2.09716 0.00000 -0.00001 0.00001 0.00001 2.09716 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09276 0.00000 0.00001 -0.00003 -0.00002 2.09274 A55 2.09959 0.00000 0.00001 -0.00002 -0.00001 2.09959 A56 2.09079 0.00000 -0.00002 0.00005 0.00003 2.09082 A57 2.09589 0.00001 0.00002 -0.00002 0.00000 2.09589 A58 2.09864 -0.00002 0.00001 -0.00004 -0.00004 2.09860 A59 2.08865 0.00000 -0.00002 0.00006 0.00004 2.08869 A60 2.09354 -0.00001 0.00001 -0.00005 -0.00004 2.09350 A61 2.09082 0.00000 -0.00001 0.00004 0.00003 2.09085 A62 2.09882 0.00000 0.00000 0.00000 0.00001 2.09883 A63 2.10967 0.00001 0.00001 0.00000 0.00001 2.10969 A64 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A65 2.09114 0.00000 -0.00001 0.00000 -0.00001 2.09113 A66 2.10374 0.00000 -0.00004 0.00008 0.00005 2.10378 A67 2.13993 0.00000 0.00002 -0.00007 -0.00005 2.13988 A68 2.03943 0.00001 0.00001 -0.00001 0.00000 2.03943 A69 2.09439 0.00000 -0.00002 0.00001 -0.00001 2.09438 A70 2.08919 0.00000 0.00002 0.00000 0.00002 2.08921 A71 2.09960 0.00000 0.00000 -0.00001 -0.00001 2.09959 A72 2.06976 0.00000 -0.00002 0.00000 -0.00002 2.06974 A73 2.07474 0.00000 -0.00002 0.00003 0.00001 2.07475 A74 2.13868 0.00000 0.00004 -0.00003 0.00001 2.13869 A75 2.06175 0.00000 -0.00003 0.00002 0.00000 2.06174 A76 2.09949 0.00000 0.00003 -0.00002 0.00001 2.09950 A77 2.12195 0.00000 -0.00001 0.00000 -0.00001 2.12194 A78 2.08040 0.00000 0.00002 -0.00002 -0.00001 2.08039 A79 2.12167 0.00000 -0.00002 0.00001 -0.00001 2.12166 A80 2.08112 0.00000 0.00000 0.00002 0.00002 2.08114 A81 2.08158 0.00000 0.00001 -0.00006 -0.00004 2.08154 A82 2.04987 0.00001 0.00001 0.00003 0.00004 2.04991 A83 2.15173 0.00000 -0.00002 0.00003 0.00001 2.15174 A84 3.14102 -0.00006 -0.00057 -0.00052 -0.00110 3.13993 A85 3.14426 -0.00006 -0.00036 -0.00127 -0.00162 3.14263 D1 0.00065 -0.00001 -0.00025 0.00032 0.00007 0.00072 D2 3.11554 -0.00001 -0.00030 0.00019 -0.00011 3.11543 D3 0.00614 0.00001 0.00025 -0.00030 -0.00005 0.00610 D4 -3.11213 0.00000 0.00003 -0.00008 -0.00005 -3.11217 D5 1.23337 0.00001 0.00001 0.00019 0.00020 1.23357 D6 -0.87097 0.00000 0.00003 0.00012 0.00015 -0.87082 D7 -2.96857 0.00000 0.00001 0.00010 0.00011 -2.96846 D8 0.00132 0.00000 0.00004 -0.00009 -0.00005 0.00127 D9 3.11990 0.00000 -0.00015 0.00016 0.00001 3.11990 D10 -0.00256 0.00000 -0.00004 0.00006 0.00002 -0.00253 D11 -3.13567 0.00000 0.00005 0.00007 0.00012 -3.13555 D12 -3.11840 0.00000 0.00018 -0.00022 -0.00004 -3.11844 D13 0.03168 0.00000 0.00027 -0.00021 0.00006 0.03174 D14 -1.56287 0.00000 -0.00012 0.00026 0.00013 -1.56274 D15 2.57574 0.00000 -0.00013 0.00032 0.00020 2.57594 D16 0.53743 0.00000 -0.00016 0.00034 0.00019 0.53761 D17 1.55045 0.00000 -0.00036 0.00056 0.00020 1.55065 D18 -0.59412 0.00000 -0.00036 0.00063 0.00026 -0.59385 D19 -2.63243 0.00000 -0.00039 0.00064 0.00025 -2.63218 D20 0.00029 0.00000 -0.00003 0.00009 0.00006 0.00035 D21 3.13418 0.00000 -0.00002 0.00005 0.00003 3.13421 D22 -0.00176 0.00000 0.00001 -0.00006 -0.00005 -0.00181 D23 -3.13552 0.00000 0.00000 -0.00001 -0.00001 -3.13553 D24 0.00252 0.00000 0.00002 0.00000 0.00001 0.00253 D25 3.13526 0.00000 -0.00008 -0.00001 -0.00009 3.13517 D26 -0.00728 0.00001 0.00017 -0.00024 -0.00008 -0.00736 D27 -3.12165 0.00001 0.00022 -0.00011 0.00011 -3.12154 D28 0.01232 0.00000 0.00003 0.00001 0.00004 0.01236 D29 3.14055 0.00000 -0.00003 0.00012 0.00009 3.14064 D30 0.90973 -0.00001 -0.00018 0.00030 0.00012 0.90985 D31 3.02320 0.00001 -0.00012 0.00038 0.00026 3.02346 D32 -1.14135 0.00001 -0.00011 0.00020 0.00009 -1.14125 D33 3.03994 -0.00001 -0.00025 0.00032 0.00007 3.04001 D34 -1.12978 0.00001 -0.00019 0.00040 0.00021 -1.12957 D35 0.98886 0.00000 -0.00018 0.00022 0.00004 0.98890 D36 -1.15737 -0.00001 -0.00011 0.00018 0.00007 -1.15730 D37 0.95610 0.00001 -0.00005 0.00026 0.00021 0.95631 D38 3.07474 0.00000 -0.00005 0.00008 0.00004 3.07478 D39 -1.05191 0.00000 -0.00015 -0.00004 -0.00019 -1.05210 D40 1.08392 0.00001 -0.00013 0.00007 -0.00005 1.08386 D41 -3.13600 0.00000 -0.00015 0.00000 -0.00015 -3.13615 D42 3.12026 -0.00001 -0.00013 -0.00012 -0.00025 3.12001 D43 -1.02710 0.00000 -0.00011 -0.00001 -0.00011 -1.02722 D44 1.03617 -0.00001 -0.00013 -0.00009 -0.00021 1.03596 D45 1.00872 0.00000 -0.00017 0.00012 -0.00005 1.00867 D46 -3.13864 0.00001 -0.00014 0.00023 0.00008 -3.13856 D47 -1.07537 0.00000 -0.00016 0.00015 -0.00001 -1.07539 D48 -0.01467 0.00001 0.00007 0.00012 0.00019 -0.01448 D49 -3.14155 0.00001 0.00016 0.00013 0.00029 -3.14126 D50 2.06806 0.00000 0.00001 0.00016 0.00018 2.06824 D51 -1.05882 0.00000 0.00010 0.00017 0.00027 -1.05855 D52 -2.10884 -0.00001 -0.00001 0.00004 0.00003 -2.10881 D53 1.04747 0.00000 0.00008 0.00005 0.00013 1.04759 D54 1.00697 0.00001 -0.00020 0.00024 0.00004 1.00701 D55 3.10226 0.00001 -0.00021 0.00029 0.00008 3.10234 D56 -1.09042 0.00001 -0.00020 0.00020 0.00000 -1.09041 D57 -1.14281 -0.00001 -0.00033 0.00024 -0.00009 -1.14290 D58 0.95248 -0.00001 -0.00034 0.00030 -0.00005 0.95243 D59 3.04299 -0.00001 -0.00033 0.00021 -0.00012 3.04286 D60 3.08074 0.00000 -0.00028 0.00028 0.00000 3.08074 D61 -1.10716 0.00000 -0.00029 0.00033 0.00004 -1.10712 D62 0.98335 0.00000 -0.00028 0.00024 -0.00004 0.98331 D63 2.35615 0.00000 0.00047 -0.00039 0.00007 2.35622 D64 -0.81504 0.00000 0.00041 -0.00054 -0.00013 -0.81517 D65 -1.76945 0.00000 0.00057 -0.00039 0.00018 -1.76928 D66 1.34254 0.00000 0.00051 -0.00054 -0.00003 1.34252 D67 0.29690 0.00000 0.00054 -0.00041 0.00013 0.29704 D68 -2.87428 0.00000 0.00048 -0.00055 -0.00007 -2.87436 D69 -0.01157 -0.00001 -0.00022 0.00024 0.00002 -0.01155 D70 -3.13872 -0.00001 -0.00015 0.00011 -0.00004 -3.13876 D71 3.10431 0.00000 0.00003 -0.00001 0.00001 3.10432 D72 -0.02284 0.00000 0.00009 -0.00014 -0.00005 -0.02289 D73 2.87758 0.00000 0.00022 -0.00045 -0.00023 2.87734 D74 -0.26704 0.00000 0.00023 -0.00041 -0.00018 -0.26722 D75 -0.27920 0.00000 0.00015 -0.00032 -0.00017 -0.27936 D76 2.85938 0.00000 0.00016 -0.00028 -0.00012 2.85926 D77 3.12794 0.00000 0.00002 0.00003 0.00006 3.12799 D78 -0.03266 0.00000 0.00003 0.00003 0.00006 -0.03259 D79 -0.01068 0.00000 0.00002 -0.00001 0.00001 -0.01067 D80 3.11192 0.00000 0.00003 -0.00001 0.00002 3.11193 D81 -3.13095 0.00000 -0.00002 -0.00004 -0.00006 -3.13101 D82 0.00279 0.00000 0.00000 -0.00008 -0.00007 0.00272 D83 0.00770 0.00000 -0.00002 0.00000 -0.00001 0.00769 D84 3.14144 0.00000 0.00001 -0.00003 -0.00003 3.14142 D85 0.00611 0.00000 -0.00001 0.00000 -0.00001 0.00610 D86 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D87 -3.11672 0.00000 -0.00002 0.00000 -0.00002 -3.11674 D88 0.01555 0.00000 -0.00001 0.00000 -0.00001 0.01554 D89 3.14038 0.00000 -0.00001 0.00002 0.00001 3.14039 D90 0.00158 0.00000 0.00000 0.00001 0.00001 0.00159 D91 0.00807 0.00000 -0.00002 0.00002 0.00000 0.00807 D92 -3.13073 0.00000 -0.00001 0.00002 0.00001 -3.13073 D93 3.13988 0.00000 0.00001 -0.00003 -0.00001 3.13987 D94 0.00123 0.00000 -0.00001 0.00000 0.00000 0.00123 D95 -0.00451 0.00000 0.00001 -0.00002 -0.00002 -0.00453 D96 3.14003 0.00000 -0.00001 0.00001 -0.00001 3.14003 D97 -0.00021 0.00000 0.00000 0.00002 0.00002 -0.00019 D98 -3.13391 0.00000 -0.00002 0.00005 0.00003 -3.13388 D99 3.13842 0.00000 0.00002 -0.00002 0.00001 3.13843 D100 0.00472 0.00000 0.00000 0.00002 0.00002 0.00474 D101 -3.12839 0.00000 0.00005 0.00001 0.00006 -3.12833 D102 0.01045 0.00000 0.00005 0.00009 0.00013 0.01059 D103 -0.00069 0.00000 -0.00004 0.00000 -0.00003 -0.00073 D104 3.13815 0.00000 -0.00004 0.00008 0.00004 3.13819 D105 -0.01151 0.00000 -0.00009 0.00004 -0.00004 -0.01155 D106 3.12821 0.00000 -0.00003 0.00000 -0.00003 3.12818 D107 -3.13890 0.00000 0.00000 0.00005 0.00005 -3.13885 D108 0.00082 0.00000 0.00006 0.00001 0.00007 0.00089 D109 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D110 0.00016 0.00000 -0.00001 -0.00003 -0.00004 0.00012 D111 0.00318 0.00000 0.00000 -0.00008 -0.00008 0.00311 D112 -3.13867 0.00000 -0.00001 -0.00011 -0.00011 -3.13878 D113 -3.14155 0.00000 0.00002 0.00002 0.00004 -3.14151 D114 -0.00063 0.00000 0.00000 -0.00002 -0.00001 -0.00064 D115 0.00030 0.00000 0.00003 0.00005 0.00008 0.00037 D116 3.14122 0.00000 0.00001 0.00002 0.00003 3.14125 D117 -0.00019 0.00000 -0.00001 -0.00004 -0.00005 -0.00024 D118 -3.14082 0.00000 -0.00001 -0.00005 -0.00006 -3.14088 D119 -3.14111 0.00000 0.00001 0.00000 0.00001 -3.14110 D120 0.00144 0.00000 0.00001 -0.00002 -0.00001 0.00144 D121 3.13937 0.00000 0.00002 -0.00003 -0.00001 3.13936 D122 -0.00038 0.00000 -0.00004 0.00001 -0.00003 -0.00041 D123 -0.00316 0.00000 0.00002 -0.00002 0.00000 -0.00316 D124 3.14028 0.00000 -0.00004 0.00002 -0.00001 3.14026 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002946 0.000006 NO RMS Displacement 0.000476 0.000004 NO Predicted change in Energy=-1.076996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976656 7.972481 6.697122 2 9 0 -2.016901 10.811349 2.783924 3 9 0 2.366977 9.375207 -0.102881 4 8 0 1.105051 8.434604 4.445531 5 7 0 1.123473 11.229209 5.090323 6 7 0 2.131619 10.952270 5.962449 7 7 0 2.710018 12.671606 4.595581 8 7 0 -0.486190 7.370299 6.501313 9 7 0 3.756279 4.178331 12.018963 10 6 0 3.052304 11.842117 5.622441 11 6 0 1.492293 12.253197 4.287788 12 6 0 -0.101713 10.449430 5.099240 13 6 0 -0.045867 9.200638 4.160454 14 6 0 -1.344448 8.331209 4.370994 15 6 0 -1.359198 7.096944 3.445218 16 6 0 -1.466025 7.884137 5.808904 17 6 0 -2.188939 7.269033 8.064345 18 6 0 -0.867176 7.020659 7.787412 19 6 0 2.976241 4.662750 11.303827 20 6 0 0.121796 6.424090 8.703132 21 6 0 -0.119219 6.345640 10.086446 22 6 0 0.809575 5.768105 10.940767 23 6 0 2.014136 5.258384 10.425270 24 6 0 2.269977 5.339405 9.046383 25 6 0 1.331961 5.916319 8.199779 26 6 0 0.066200 9.652571 2.700955 27 6 0 1.181204 9.301678 1.931561 28 6 0 1.278784 9.730863 0.613747 29 6 0 0.301430 10.509668 0.007330 30 6 0 -0.815403 10.867931 0.761518 31 6 0 -0.909927 10.437786 2.077715 32 1 0 4.001306 11.899312 6.137669 33 1 0 0.851434 12.655463 3.516312 34 1 0 0.959372 8.016088 5.316101 35 1 0 -2.207827 8.958278 4.135122 36 1 0 -2.739393 7.062270 8.969904 37 1 0 -1.032730 6.754677 10.504506 38 1 0 0.614466 5.715730 12.006155 39 1 0 3.199113 4.948181 8.646786 40 1 0 1.528401 5.971187 7.135809 41 1 0 1.965456 8.698206 2.368441 42 1 0 0.414978 10.824595 -1.023456 43 1 0 -1.611646 11.473564 0.343854 44 1 0 -0.931540 11.097790 4.814784 45 1 0 -0.249669 10.125309 6.129689 46 1 0 -0.472302 6.483752 3.617911 47 1 0 -2.247482 6.489112 3.636517 48 1 0 -1.372960 7.401585 2.396304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928836 0.000000 3 F 8.761398 5.441924 0.000000 4 O 4.684394 4.261037 4.813029 0.000000 5 N 5.477146 3.918677 5.652699 2.868086 0.000000 6 N 5.959308 5.228106 6.271424 3.113443 1.361491 7 N 7.670496 5.393183 5.749737 4.533280 2.200547 8 N 2.569705 5.291775 7.468306 2.809098 4.412832 9 N 9.383494 12.751959 13.261854 9.083046 10.229985 10 C 7.244127 5.900550 6.271732 4.097323 2.092652 11 C 6.640852 4.081051 5.322206 3.841418 1.352273 12 C 4.117499 3.026486 5.857512 2.437855 1.452313 13 C 4.066027 2.893821 4.901869 1.411627 2.519347 14 C 2.864203 3.020278 5.905943 2.452812 3.873818 15 C 3.735990 3.829711 5.627065 2.976992 5.093686 16 C 1.754634 4.245296 7.201694 2.961795 4.290846 17 C 1.727609 6.360853 9.586236 5.030382 5.958177 18 C 2.558242 6.381700 8.846489 4.130023 5.380414 19 C 8.222715 11.632948 12.356838 8.047637 9.228150 20 C 4.002748 7.671968 9.554884 4.810002 6.094663 21 C 4.722189 8.767587 10.917043 6.138610 7.096109 22 C 6.099454 9.997868 11.721726 7.027490 8.009362 23 C 6.795102 10.270094 11.309938 6.831697 8.056406 24 C 6.322917 9.356168 10.000307 5.666140 7.187118 25 C 5.004993 8.031667 9.053692 4.526326 6.159463 26 C 5.296322 2.385154 3.637582 2.367742 3.051671 27 C 6.462596 3.637789 2.355932 2.660388 3.700877 28 C 7.629425 4.091290 1.350634 4.048832 4.723230 29 C 7.869973 3.629758 2.359159 4.964808 5.199068 30 C 6.948816 2.353067 3.619800 4.814684 4.756923 31 C 5.629211 1.365164 4.077030 3.698571 3.719794 32 H 8.026515 6.974961 6.927237 4.822430 3.134948 33 H 6.833896 3.487763 5.114245 4.329367 2.141429 34 H 4.171503 4.804540 5.761417 0.976867 3.225221 35 H 2.850744 2.301317 6.250067 3.368346 4.143319 36 H 2.459739 7.269383 10.664901 6.093685 6.880134 37 H 4.445004 8.776820 11.442982 6.641042 7.347382 38 H 6.795213 10.859971 12.770741 8.049595 8.859248 39 H 7.147566 9.795749 9.841122 5.847289 7.510528 40 H 4.949057 7.411831 8.042960 3.672226 5.656392 41 H 6.609738 4.527380 2.593643 2.263645 3.810979 42 H 8.901970 4.517782 2.599708 6.008168 6.167980 43 H 7.381385 2.560605 4.520190 5.782687 5.483571 44 H 4.182493 2.320441 6.166923 3.372924 2.077563 45 H 3.520384 3.845505 6.801061 2.744110 2.045579 46 H 4.239062 4.670055 5.501483 2.641745 5.218606 47 H 3.478416 4.411555 6.603475 3.959662 5.995449 48 H 4.625451 3.491619 4.912051 3.377424 5.304773 6 7 8 9 10 6 N 0.000000 7 N 2.271341 0.000000 8 N 4.469207 6.476992 0.000000 9 N 9.230770 11.328591 7.657131 0.000000 10 C 1.324799 1.363690 5.769793 10.007232 0.000000 11 C 2.214867 1.323880 5.714611 11.406145 2.093780 12 C 2.446579 3.619057 3.405096 10.104125 3.487282 13 C 3.325183 4.453298 3.003938 10.071546 4.325907 14 C 4.635270 5.943752 2.489621 10.087380 5.764027 15 C 5.778044 6.997050 3.190076 10.401707 6.835079 16 C 4.730756 6.467716 1.305196 8.920218 6.009631 17 C 6.054042 8.075884 2.313586 7.780556 7.372016 18 C 5.270752 7.410621 1.386164 6.881946 6.579960 19 C 8.294683 10.450513 6.510253 1.163847 9.155722 20 C 5.661727 7.912164 2.472441 5.408108 6.887202 21 C 6.579868 8.841495 3.746702 4.842658 7.758683 22 C 7.308011 9.567205 4.894363 3.517520 8.379025 23 C 7.235392 9.456499 5.109721 2.596427 8.215260 24 C 6.405782 8.588623 4.265955 3.520428 7.390580 25 C 5.568294 7.779665 2.881756 4.846038 6.687102 26 C 4.073391 4.437788 4.467283 11.419687 4.716567 27 C 4.458229 4.559682 5.233838 11.603248 4.855660 28 C 5.552277 5.152806 6.584135 12.924687 5.717497 29 C 6.245713 5.614920 7.255880 14.010750 6.393136 30 C 5.978439 5.511977 6.729566 13.870151 6.287827 31 C 4.960529 4.943036 5.399745 12.640516 5.498772 32 H 2.103169 2.154507 6.386064 9.708923 1.081360 33 H 3.243967 2.149283 6.215499 12.352933 3.152956 34 H 3.226933 5.025710 1.977731 8.214586 4.371808 35 H 5.113308 6.179485 3.329350 10.980592 6.180422 36 H 6.921245 8.960772 3.356448 7.733538 8.221690 37 H 6.947170 9.161529 4.086961 5.644975 8.148871 38 H 8.139379 10.377483 5.852549 3.497820 9.177553 39 H 6.662904 8.735146 4.904199 3.503524 7.529580 40 H 5.152847 7.262547 2.533511 5.658883 6.251430 41 H 4.245622 4.615457 4.985433 10.805965 4.653378 42 H 7.194861 6.344466 8.328650 15.014720 7.222104 43 H 6.771439 6.179747 7.484499 14.776440 7.053491 44 H 3.274333 3.973147 4.115448 11.034253 4.132474 45 H 2.526334 4.194862 2.790005 9.278885 3.756029 46 H 5.678460 7.026559 3.016647 9.683673 6.719602 47 H 6.671302 7.982472 3.476448 10.566468 7.790140 48 H 6.132440 7.020018 4.199813 11.370752 7.050478 11 12 13 14 15 11 C 0.000000 12 C 2.540253 0.000000 13 C 3.420565 1.563303 0.000000 14 C 4.841075 2.561560 1.576878 0.000000 15 C 5.952131 3.944137 2.581071 1.542948 0.000000 16 C 5.491277 2.990936 2.543110 1.510708 2.493611 17 C 7.256428 4.823203 4.854299 3.934746 4.696214 18 C 6.722642 4.423649 4.310647 3.690154 4.370647 19 C 10.442307 9.025318 8.986286 8.954894 9.299413 20 C 7.439893 5.407528 5.326655 4.955239 5.503793 21 C 8.433305 6.458609 6.578280 6.173335 6.797641 22 C 9.315828 7.541134 7.647661 7.373685 7.915343 23 C 9.320322 7.732423 7.683286 7.574733 7.967484 24 C 8.429088 6.878750 6.644137 6.623762 6.901660 25 C 7.448852 5.676078 5.385286 5.258750 5.589460 26 C 3.363783 2.532775 1.531973 2.554399 3.019423 27 C 3.789465 3.605191 2.546346 3.643016 3.688584 28 C 4.461651 4.747816 3.822953 4.791376 4.681207 29 C 4.772878 5.108199 4.368365 5.147442 5.120882 30 C 4.436103 4.415918 3.863266 4.443328 4.660289 31 C 3.735077 3.127772 2.571952 3.144138 3.637737 32 H 3.137267 4.473842 5.250889 6.665552 7.684207 33 H 1.080599 2.877626 3.627104 4.924586 5.982397 34 H 4.392553 2.663472 1.936281 2.510003 3.117819 35 H 4.956883 2.754773 2.175650 1.092829 2.158866 36 H 8.171603 5.780333 5.912572 4.970518 5.694585 37 H 8.675082 6.613236 6.870489 6.340551 7.075117 38 H 10.152943 8.403946 8.610206 8.305044 8.893411 39 H 8.676252 7.331049 6.981437 7.097269 7.242354 40 H 6.897548 5.182619 4.664806 4.633267 4.819339 41 H 4.067645 3.846717 2.740287 3.885920 3.844062 42 H 5.604537 6.155902 5.451839 6.197794 6.083759 43 H 5.079063 5.093372 4.710020 5.115041 5.370008 44 H 2.736358 1.090825 2.193570 2.832210 4.250338 45 H 3.309824 1.090308 2.185049 2.740501 4.196241 46 H 6.131464 4.249502 2.803153 2.177354 1.091976 47 H 6.901793 4.735821 3.531854 2.179048 1.093209 48 H 5.943528 4.267468 2.847805 2.182754 1.092343 16 17 18 19 20 16 C 0.000000 17 C 2.447034 0.000000 18 C 2.240247 1.373113 0.000000 19 C 7.765645 6.630690 5.718109 0.000000 20 C 3.609636 2.541943 1.473942 4.244266 0.000000 21 C 4.741121 3.037316 2.510109 3.727735 1.406343 22 C 5.999331 4.417882 3.784711 2.459282 2.431125 23 C 6.349561 5.223267 4.285541 1.432582 2.811686 24 C 5.560094 4.956793 3.775362 2.460229 2.430853 25 C 4.173406 3.774244 2.495159 3.729639 1.405594 26 C 3.890298 6.287517 5.802603 10.362242 6.815593 27 C 4.904185 7.287013 6.609834 10.610428 7.433508 28 C 6.159061 8.578877 7.963154 11.951776 8.815414 29 C 6.608749 9.034331 8.606305 12.998150 9.609432 30 C 5.899359 8.256510 8.010454 12.807073 9.148514 31 C 4.555451 6.893229 6.654263 11.557443 7.814753 32 H 6.791276 7.966850 7.086962 8.950294 7.184028 33 H 5.778593 7.677376 7.276464 11.359738 8.140361 34 H 2.478471 4.245327 3.230253 7.153006 3.835097 35 H 2.122639 4.276997 4.346370 9.834453 5.719788 36 H 3.505546 1.079716 2.214772 6.623697 2.943610 37 H 4.848928 2.748776 2.735097 4.592050 2.164986 38 H 6.887406 5.080325 4.657886 2.679555 3.413863 39 H 6.199752 5.895482 4.644179 2.681606 3.413410 40 H 3.792973 4.045393 2.695323 4.602241 2.154103 41 H 4.926922 7.193390 6.340601 9.856354 6.978467 42 H 7.672393 10.100027 9.682213 14.017500 10.679744 43 H 6.540027 8.810070 8.705696 13.695141 9.918646 44 H 3.406099 5.176880 5.046153 9.939224 6.170271 45 H 2.570073 3.957522 3.573263 8.186437 4.523231 46 H 2.783705 4.830557 4.222431 8.618689 5.120154 47 H 2.697413 4.496372 4.406553 9.455714 5.593594 48 H 3.447804 5.728008 5.428164 10.284003 6.554835 21 22 23 24 25 21 C 0.000000 22 C 1.387829 0.000000 23 C 2.418290 1.405888 0.000000 24 C 2.793295 2.430072 1.404759 0.000000 25 C 2.418626 2.794257 2.418894 1.389044 0.000000 26 C 8.094174 9.139814 9.097712 7.982762 6.767481 27 C 8.771056 9.684527 9.443786 8.216187 7.125584 28 C 10.156091 11.071177 10.807858 9.559117 8.491258 29 C 10.913507 11.928146 11.791641 10.597701 9.448654 30 C 10.387015 11.500692 11.526552 10.427040 9.190069 31 C 9.028325 10.164463 10.249781 9.201500 7.934065 32 H 7.963343 8.417161 8.150723 7.381767 6.868326 33 H 9.160933 10.127191 10.188343 9.280013 8.220817 34 H 5.168167 6.059104 5.900937 4.774654 3.586565 35 H 6.826890 8.099305 8.430904 7.567527 6.189108 36 H 2.936926 4.260791 5.288490 5.297915 4.299094 37 H 1.084706 2.134885 3.395373 3.877756 3.406812 38 H 2.149503 1.084371 2.160425 3.412124 3.878599 39 H 3.877737 3.412407 2.159491 1.084448 2.150201 40 H 3.400165 3.877584 3.400673 2.144615 1.083343 41 H 8.333549 9.132707 8.760550 7.481256 6.491897 42 H 11.990677 12.994863 12.830173 11.615937 10.488093 43 H 11.110402 12.276365 12.385866 11.332648 10.062969 44 H 7.143754 8.304499 8.617031 7.830399 6.590089 45 H 5.473467 6.576754 6.874866 6.144965 4.949992 46 H 6.479636 7.468573 7.350104 6.188532 4.956900 47 H 6.793502 7.950944 8.109454 7.141142 5.827852 48 H 7.862898 8.968811 8.973851 7.857934 6.572893 26 27 28 29 30 26 C 0.000000 27 C 1.399402 0.000000 28 C 2.415145 1.389372 0.000000 29 C 2.836470 2.436371 1.389064 0.000000 30 C 2.452701 2.794386 2.387547 1.394442 0.000000 31 C 1.399219 2.384309 2.726426 2.399801 1.387925 32 H 5.687171 5.691400 6.529013 7.293919 7.291601 33 H 3.209168 3.723984 4.142559 4.149686 3.682731 34 H 3.211670 3.627267 5.015437 5.902023 5.659246 35 H 2.776703 4.056987 5.015319 5.073642 4.119080 36 H 7.340350 8.362075 9.648445 10.072680 9.249994 37 H 8.396478 9.213257 10.584323 11.228118 10.577897 38 H 10.118600 10.708766 12.097503 12.924846 12.451168 39 H 8.203617 8.253432 9.544183 10.675528 10.645996 40 H 5.946306 6.188450 7.532249 8.539232 8.372760 41 H 2.151407 1.081709 2.148686 3.409577 3.875963 42 H 3.920016 3.411525 2.150080 1.083787 2.168375 43 H 3.418641 3.877875 3.385917 2.168457 1.084083 44 H 2.748167 4.000336 4.939912 4.997771 4.061439 45 H 3.475554 4.511103 5.737367 6.159117 5.448744 46 H 3.342485 3.676760 4.757629 5.462870 5.243828 47 H 4.029377 4.751136 5.663978 5.986052 5.430519 48 H 2.689039 3.217156 3.954086 4.262741 3.872848 31 32 33 34 35 31 C 0.000000 32 H 6.537545 0.000000 33 H 3.176483 4.167130 0.000000 34 H 4.454890 5.000777 4.977418 0.000000 35 H 2.847176 7.156341 4.838510 3.509072 0.000000 36 H 7.889443 8.766730 8.597645 5.285916 5.220395 37 H 9.197346 8.418910 9.338319 5.699050 6.841474 38 H 11.099347 9.173140 10.967839 7.082897 8.968424 39 H 9.495929 7.433532 9.551730 5.051926 8.103765 40 H 7.174975 6.500323 7.631421 2.795845 5.646791 41 H 3.373201 5.347789 4.268317 3.188446 4.539284 42 H 3.394446 8.080748 4.914475 6.955147 6.080557 43 H 2.138111 8.078044 4.186662 6.579325 4.588660 44 H 2.815603 5.169665 2.700254 3.650172 2.582317 45 H 4.117290 4.606293 3.800506 2.563693 3.028968 46 H 4.265923 7.462616 6.312892 2.698442 3.066404 47 H 4.450949 8.635588 6.902291 3.928940 2.519318 48 H 3.087785 7.944186 5.814256 3.787162 2.478666 36 37 38 39 40 36 H 0.000000 37 H 2.315667 0.000000 38 H 4.720208 2.459190 0.000000 39 H 6.311864 4.962162 4.307539 0.000000 40 H 4.771627 4.303645 4.961936 2.474039 0.000000 41 H 8.269897 8.886055 10.178697 7.416348 5.509578 42 H 11.134289 12.310727 13.996824 11.653207 9.558708 43 H 9.753976 11.217927 13.195359 11.604426 9.287987 44 H 6.067848 7.158618 9.114413 8.340518 6.141704 45 H 4.862895 5.577936 7.397565 6.710628 4.629313 46 H 5.841079 6.914670 8.493148 6.413022 4.079355 47 H 5.386603 6.979643 8.879173 7.559277 5.174030 48 H 6.722684 8.141079 9.956968 8.123519 5.738192 41 42 43 44 45 41 H 0.000000 42 H 4.293073 0.000000 43 H 4.959558 2.529408 0.000000 44 H 4.487225 5.997733 4.537947 0.000000 45 H 4.592428 7.217912 6.094970 1.771904 0.000000 46 H 3.522449 6.416578 6.075835 4.788815 4.429394 47 H 4.923105 6.899309 6.007552 4.935578 4.840361 48 H 3.581484 5.158341 4.566239 4.439125 4.755904 46 47 48 46 H 0.000000 47 H 1.775286 0.000000 48 H 1.773676 1.770741 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275689 0.0713005 0.0647623 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3300421649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.000296 -0.000078 0.000179 Rot= 1.000000 0.000005 0.000005 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3689. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2148 331. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3689. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2315 239. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486055 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005645 0.000022095 0.000010035 2 9 -0.000003455 0.000003627 -0.000009732 3 9 0.000014847 -0.000003272 -0.000009391 4 8 0.000003966 0.000008864 -0.000029010 5 7 -0.000007314 0.000017202 -0.000006966 6 7 0.000006585 -0.000000804 -0.000005517 7 7 0.000013661 0.000004072 -0.000002010 8 7 -0.000006167 0.000009654 0.000013734 9 7 -0.000004043 -0.000027282 -0.000015253 10 6 -0.000004951 -0.000003370 0.000009434 11 6 -0.000008836 -0.000018285 0.000011427 12 6 -0.000006280 -0.000014391 0.000005652 13 6 -0.000010540 0.000011755 -0.000001877 14 6 -0.000002539 -0.000007876 -0.000000677 15 6 0.000001982 0.000004969 0.000003404 16 6 0.000009216 -0.000027280 -0.000007575 17 6 -0.000004971 -0.000019582 -0.000018461 18 6 0.000008645 0.000010239 0.000005719 19 6 0.000010127 0.000047248 0.000035179 20 6 0.000005344 -0.000001118 -0.000001902 21 6 0.000000786 0.000004158 -0.000015434 22 6 0.000014724 -0.000011913 0.000001447 23 6 -0.000008296 -0.000018935 -0.000016674 24 6 -0.000002423 -0.000005829 0.000007637 25 6 -0.000017652 0.000007705 0.000004075 26 6 0.000004816 -0.000010651 0.000005506 27 6 0.000002483 0.000000337 -0.000000748 28 6 -0.000020217 0.000006293 0.000016215 29 6 0.000011070 -0.000004893 -0.000002767 30 6 -0.000000461 -0.000000897 0.000004935 31 6 -0.000004055 0.000005274 0.000009288 32 1 0.000005314 0.000001789 0.000001768 33 1 -0.000005779 0.000002780 -0.000002920 34 1 -0.000005043 -0.000000243 0.000004880 35 1 0.000002526 0.000007996 -0.000000702 36 1 -0.000004412 -0.000003645 0.000002811 37 1 -0.000004660 0.000001810 0.000000109 38 1 0.000001158 -0.000002954 0.000001494 39 1 0.000000054 -0.000001523 0.000000991 40 1 -0.000000983 0.000002121 -0.000006538 41 1 0.000003846 -0.000003349 0.000002058 42 1 -0.000000092 0.000002177 -0.000002553 43 1 -0.000002266 0.000002984 -0.000002028 44 1 0.000005848 0.000007407 -0.000003946 45 1 0.000005523 0.000001132 0.000007037 46 1 0.000005184 -0.000003583 0.000000159 47 1 -0.000007040 -0.000005470 0.000001362 48 1 -0.000000872 0.000003458 -0.000003675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047248 RMS 0.000010028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000047312 RMS 0.000006798 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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= -4.71D-08 DEPred=-1.08D-07 R= 4.38D-01 Trust test= 4.38D-01 RLast= 2.33D-03 DXMaxT set to 9.16D-02 ITU= 0 0 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00226 0.00242 0.00351 0.00726 0.00905 Eigenvalues --- 0.00961 0.01091 0.01213 0.01527 0.01549 Eigenvalues --- 0.01736 0.01798 0.01862 0.02010 0.02020 Eigenvalues --- 0.02084 0.02092 0.02113 0.02122 0.02129 Eigenvalues --- 0.02130 0.02154 0.02156 0.02161 0.02168 Eigenvalues --- 0.02188 0.02194 0.02203 0.02219 0.02225 Eigenvalues --- 0.02287 0.02380 0.02438 0.02470 0.02834 Eigenvalues --- 0.03231 0.04301 0.04411 0.05077 0.05368 Eigenvalues --- 0.05489 0.05558 0.05726 0.05972 0.06496 Eigenvalues --- 0.07202 0.07932 0.08126 0.09725 0.12660 Eigenvalues --- 0.15070 0.15834 0.15976 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16020 0.16098 0.16539 0.17500 Eigenvalues --- 0.18468 0.19059 0.20212 0.22024 0.22137 Eigenvalues --- 0.22371 0.22762 0.23076 0.23303 0.23658 Eigenvalues --- 0.23762 0.24158 0.24459 0.24690 0.24925 Eigenvalues --- 0.25000 0.25014 0.25018 0.25168 0.25768 Eigenvalues --- 0.26656 0.27795 0.28158 0.28692 0.29092 Eigenvalues --- 0.29951 0.31848 0.31929 0.34076 0.34339 Eigenvalues --- 0.34482 0.34594 0.34767 0.34863 0.35178 Eigenvalues --- 0.35300 0.35351 0.35386 0.35424 0.35468 Eigenvalues --- 0.35554 0.35668 0.35805 0.35933 0.36072 Eigenvalues --- 0.37221 0.38086 0.40554 0.41153 0.41855 Eigenvalues --- 0.42400 0.42673 0.44481 0.44805 0.45025 Eigenvalues --- 0.45891 0.46004 0.46200 0.46412 0.46662 Eigenvalues --- 0.47049 0.47491 0.48226 0.49253 0.50334 Eigenvalues --- 0.50650 0.51688 0.52429 0.54163 0.58496 Eigenvalues --- 0.61781 0.63201 1.25224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.01004583D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.52692 0.30263 0.08507 0.04271 0.04267 Iteration 1 RMS(Cart)= 0.00031438 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31578 0.00000 0.00002 -0.00001 0.00001 3.31579 R2 3.26471 0.00000 0.00001 -0.00003 -0.00002 3.26469 R3 2.57979 0.00000 0.00000 -0.00001 -0.00001 2.57978 R4 2.55233 0.00002 0.00000 0.00004 0.00004 2.55237 R5 2.66759 -0.00001 -0.00002 0.00004 0.00002 2.66761 R6 1.84601 0.00001 0.00007 -0.00008 -0.00001 1.84600 R7 2.57284 0.00001 0.00000 0.00001 0.00001 2.57285 R8 2.55543 -0.00001 -0.00001 -0.00002 -0.00003 2.55540 R9 2.74447 0.00000 -0.00003 0.00004 0.00002 2.74449 R10 2.50351 0.00000 0.00001 -0.00001 0.00000 2.50351 R11 2.57700 0.00000 -0.00002 0.00003 0.00001 2.57701 R12 2.50177 0.00001 0.00000 0.00003 0.00003 2.50180 R13 2.46646 0.00000 -0.00003 0.00003 0.00000 2.46646 R14 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R15 2.19935 0.00000 -0.00001 0.00001 0.00000 2.19936 R16 2.04347 0.00001 0.00002 -0.00001 0.00001 2.04348 R17 2.04204 0.00001 0.00003 -0.00002 0.00001 2.04204 R18 2.95422 0.00000 0.00000 0.00000 0.00000 2.95422 R19 2.06136 0.00000 0.00003 -0.00003 0.00000 2.06136 R20 2.06038 0.00001 0.00003 -0.00003 0.00000 2.06038 R21 2.97987 0.00000 -0.00007 0.00007 0.00000 2.97987 R22 2.89501 -0.00001 -0.00001 -0.00001 -0.00002 2.89499 R23 2.91575 0.00000 0.00002 -0.00003 0.00000 2.91575 R24 2.85482 0.00001 0.00001 0.00000 0.00002 2.85484 R25 2.06515 0.00000 0.00003 -0.00003 0.00000 2.06515 R26 2.06354 0.00001 0.00003 -0.00003 0.00001 2.06354 R27 2.06587 0.00001 0.00004 -0.00003 0.00001 2.06587 R28 2.06423 0.00000 0.00003 -0.00004 0.00000 2.06423 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04037 0.00001 0.00002 -0.00002 0.00000 2.04037 R31 2.78535 0.00000 -0.00001 0.00001 0.00000 2.78534 R32 2.70719 0.00001 0.00002 -0.00001 0.00001 2.70720 R33 2.65760 -0.00001 -0.00001 0.00000 -0.00001 2.65760 R34 2.65619 -0.00001 -0.00002 0.00001 -0.00002 2.65617 R35 2.62262 0.00001 0.00001 0.00002 0.00002 2.62264 R36 2.04980 0.00000 0.00003 -0.00003 0.00000 2.04980 R37 2.65674 -0.00001 -0.00001 0.00000 -0.00002 2.65673 R38 2.04917 0.00000 0.00002 -0.00002 0.00000 2.04916 R39 2.65461 0.00000 -0.00001 0.00001 0.00000 2.65461 R40 2.62491 0.00001 0.00001 0.00001 0.00002 2.62493 R41 2.04931 0.00000 0.00002 -0.00003 -0.00001 2.04930 R42 2.04722 0.00001 0.00002 -0.00001 0.00001 2.04723 R43 2.64449 0.00000 0.00000 0.00000 0.00001 2.64449 R44 2.64414 0.00001 0.00001 -0.00001 0.00000 2.64414 R45 2.62553 -0.00001 0.00000 -0.00001 -0.00001 2.62552 R46 2.04413 0.00001 0.00001 0.00000 0.00001 2.04414 R47 2.62495 -0.00001 -0.00001 0.00001 -0.00001 2.62494 R48 2.63511 0.00001 0.00002 -0.00001 0.00001 2.63512 R49 2.04806 0.00000 0.00001 -0.00001 0.00000 2.04806 R50 2.62280 0.00000 0.00000 0.00001 0.00001 2.62281 R51 2.04862 0.00000 0.00002 -0.00002 0.00000 2.04862 A1 1.55836 0.00000 0.00000 -0.00001 -0.00001 1.55835 A2 1.86594 -0.00001 -0.00006 0.00008 0.00002 1.86596 A3 1.90946 0.00000 -0.00001 0.00000 0.00000 1.90946 A4 2.10775 0.00000 0.00001 -0.00002 0.00000 2.10775 A5 2.26569 0.00000 -0.00001 0.00001 0.00000 2.26570 A6 1.78603 0.00000 0.00001 0.00001 0.00001 1.78604 A7 1.78616 0.00000 0.00001 -0.00001 0.00000 1.78615 A8 1.96619 0.00000 0.00002 -0.00001 0.00001 1.96620 A9 2.01240 0.00000 -0.00001 -0.00001 -0.00001 2.01238 A10 2.12133 0.00000 0.00001 0.00001 0.00002 2.12135 A11 2.14943 0.00000 0.00000 0.00000 0.00000 2.14943 A12 1.93073 0.00000 0.00000 0.00001 0.00000 1.93074 A13 2.14580 0.00000 0.00004 -0.00005 -0.00002 2.14578 A14 2.20662 0.00000 -0.00004 0.00005 0.00001 2.20663 A15 1.97695 0.00000 -0.00001 0.00001 0.00000 1.97695 A16 1.89761 -0.00001 -0.00003 -0.00003 -0.00006 1.89755 A17 1.85448 0.00000 -0.00003 0.00001 -0.00002 1.85446 A18 1.92344 0.00000 0.00004 -0.00003 0.00001 1.92344 A19 1.91232 0.00000 0.00000 0.00003 0.00003 1.91235 A20 1.89644 0.00000 0.00003 0.00001 0.00005 1.89648 A21 1.91914 0.00000 -0.00001 0.00000 -0.00001 1.91913 A22 1.92331 0.00000 -0.00002 0.00005 0.00003 1.92334 A23 1.86799 -0.00002 -0.00007 0.00000 -0.00007 1.86792 A24 1.90799 -0.00001 -0.00001 0.00001 0.00000 1.90799 A25 1.91672 0.00001 0.00007 -0.00004 0.00002 1.91675 A26 1.92847 0.00001 0.00003 -0.00001 0.00002 1.92849 A27 1.94853 0.00000 0.00002 0.00000 0.00002 1.94855 A28 1.93534 0.00001 0.00003 0.00002 0.00005 1.93539 A29 1.88117 -0.00001 -0.00004 -0.00002 -0.00006 1.88112 A30 1.91091 -0.00001 -0.00007 0.00006 -0.00001 1.91090 A31 1.89859 0.00000 0.00002 -0.00001 0.00001 1.89860 A32 1.88774 0.00000 0.00004 -0.00006 -0.00002 1.88772 A33 1.92468 0.00000 -0.00004 0.00005 0.00002 1.92470 A34 1.92575 0.00000 0.00003 -0.00003 0.00000 1.92575 A35 1.93176 0.00000 0.00002 -0.00004 -0.00002 1.93174 A36 1.89658 0.00000 -0.00001 0.00002 0.00000 1.89658 A37 1.89515 0.00000 -0.00001 0.00002 0.00001 1.89516 A38 1.88900 0.00000 0.00001 -0.00001 0.00000 1.88899 A39 1.97969 0.00000 -0.00001 0.00001 0.00000 1.97969 A40 2.13673 -0.00002 -0.00002 -0.00004 -0.00006 2.13667 A41 2.16642 0.00002 0.00003 0.00003 0.00007 2.16649 A42 1.93152 0.00000 0.00000 0.00002 0.00002 1.93153 A43 2.10513 0.00000 0.00000 -0.00002 -0.00002 2.10511 A44 2.24626 0.00000 0.00000 0.00000 0.00000 2.24627 A45 1.98894 0.00000 -0.00001 -0.00001 -0.00002 1.98893 A46 2.08760 0.00000 -0.00001 0.00002 0.00001 2.08761 A47 2.20656 0.00000 0.00002 -0.00001 0.00001 2.20656 A48 2.11611 0.00000 0.00001 -0.00001 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00001 2.09603 A50 2.07104 0.00000 -0.00001 0.00001 -0.00001 2.07103 A51 2.11066 0.00000 0.00001 0.00000 0.00000 2.11067 A52 2.09716 0.00000 -0.00001 0.00000 -0.00001 2.09716 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A54 2.09274 0.00000 0.00002 -0.00002 0.00000 2.09274 A55 2.09959 0.00000 0.00001 0.00000 0.00001 2.09959 A56 2.09082 0.00000 -0.00003 0.00002 -0.00001 2.09082 A57 2.09589 0.00000 0.00001 -0.00001 0.00000 2.09588 A58 2.09860 0.00001 0.00003 -0.00002 0.00001 2.09861 A59 2.08869 0.00000 -0.00004 0.00003 0.00000 2.08869 A60 2.09350 0.00000 0.00003 -0.00003 0.00000 2.09350 A61 2.09085 0.00000 -0.00003 0.00002 0.00000 2.09085 A62 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A63 2.10969 0.00000 0.00000 0.00001 0.00001 2.10969 A64 2.08234 0.00000 0.00000 -0.00001 -0.00001 2.08233 A65 2.09113 0.00000 0.00000 0.00000 0.00000 2.09114 A66 2.10378 -0.00003 -0.00003 -0.00001 -0.00004 2.10374 A67 2.13988 0.00003 0.00003 0.00001 0.00003 2.13992 A68 2.03943 0.00000 0.00001 0.00000 0.00001 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08921 0.00000 0.00000 0.00001 0.00001 2.08922 A71 2.09959 0.00000 0.00001 -0.00001 0.00000 2.09959 A72 2.06974 0.00000 0.00000 -0.00001 -0.00001 2.06974 A73 2.07475 0.00000 -0.00001 0.00001 0.00000 2.07475 A74 2.13869 0.00000 0.00001 0.00000 0.00001 2.13870 A75 2.06174 0.00000 -0.00001 0.00000 -0.00001 2.06173 A76 2.09950 0.00000 0.00000 0.00001 0.00001 2.09952 A77 2.12194 0.00000 0.00000 -0.00001 0.00000 2.12193 A78 2.08039 0.00000 0.00001 0.00000 0.00001 2.08040 A79 2.12166 0.00000 0.00000 -0.00001 -0.00001 2.12164 A80 2.08114 0.00000 -0.00001 0.00001 0.00000 2.08114 A81 2.08154 0.00002 0.00003 -0.00001 0.00002 2.08156 A82 2.04991 -0.00001 -0.00001 0.00001 0.00000 2.04990 A83 2.15174 -0.00001 -0.00001 0.00000 -0.00002 2.15172 A84 3.13993 0.00003 0.00029 0.00011 0.00041 3.14033 A85 3.14263 0.00005 0.00062 0.00025 0.00087 3.14350 D1 0.00072 -0.00001 -0.00010 -0.00027 -0.00037 0.00035 D2 3.11543 -0.00001 -0.00006 -0.00022 -0.00027 3.11516 D3 0.00610 0.00001 0.00010 0.00029 0.00038 0.00648 D4 -3.11217 0.00000 0.00002 0.00010 0.00013 -3.11205 D5 1.23357 0.00000 -0.00017 0.00016 -0.00001 1.23356 D6 -0.87082 0.00000 -0.00014 0.00011 -0.00003 -0.87085 D7 -2.96846 0.00000 -0.00013 0.00010 -0.00003 -2.96849 D8 0.00127 0.00000 0.00003 0.00000 0.00004 0.00131 D9 3.11990 0.00000 -0.00008 0.00003 -0.00005 3.11985 D10 -0.00253 0.00000 -0.00003 0.00001 -0.00002 -0.00255 D11 -3.13555 0.00000 -0.00005 0.00008 0.00004 -3.13551 D12 -3.11844 0.00000 0.00010 -0.00002 0.00008 -3.11836 D13 0.03174 0.00000 0.00008 0.00005 0.00013 0.03187 D14 -1.56274 0.00000 -0.00014 0.00018 0.00003 -1.56270 D15 2.57594 0.00000 -0.00016 0.00024 0.00007 2.57601 D16 0.53761 0.00000 -0.00017 0.00023 0.00006 0.53767 D17 1.55065 0.00000 -0.00028 0.00021 -0.00007 1.55058 D18 -0.59385 0.00000 -0.00030 0.00027 -0.00003 -0.59389 D19 -2.63218 0.00000 -0.00031 0.00026 -0.00005 -2.63223 D20 0.00035 0.00000 -0.00003 -0.00001 -0.00004 0.00031 D21 3.13421 0.00000 -0.00002 0.00002 -0.00001 3.13420 D22 -0.00181 0.00000 0.00002 0.00002 0.00003 -0.00177 D23 -3.13553 0.00000 0.00001 -0.00001 0.00000 -3.13553 D24 0.00253 0.00000 0.00000 -0.00001 -0.00001 0.00252 D25 3.13517 0.00000 0.00003 -0.00009 -0.00006 3.13511 D26 -0.00736 0.00001 0.00008 0.00017 0.00025 -0.00710 D27 -3.12154 0.00001 0.00003 0.00012 0.00015 -3.12138 D28 0.01236 0.00000 0.00000 0.00006 0.00005 0.01241 D29 3.14064 0.00000 -0.00005 0.00000 -0.00005 3.14059 D30 0.90985 0.00000 -0.00010 0.00017 0.00007 0.90992 D31 3.02346 0.00000 -0.00014 0.00024 0.00011 3.02357 D32 -1.14125 0.00001 -0.00006 0.00021 0.00015 -1.14111 D33 3.04001 -0.00001 -0.00012 0.00012 -0.00001 3.04000 D34 -1.12957 -0.00001 -0.00015 0.00018 0.00003 -1.12953 D35 0.98890 0.00001 -0.00008 0.00015 0.00007 0.98897 D36 -1.15730 0.00000 -0.00006 0.00013 0.00007 -1.15723 D37 0.95631 0.00000 -0.00009 0.00020 0.00011 0.95642 D38 3.07478 0.00001 -0.00001 0.00016 0.00015 3.07493 D39 -1.05210 0.00001 0.00003 -0.00014 -0.00011 -1.05221 D40 1.08386 0.00001 -0.00002 -0.00004 -0.00007 1.08379 D41 -3.13615 0.00001 0.00002 -0.00012 -0.00010 -3.13625 D42 3.12001 0.00000 0.00005 -0.00018 -0.00012 3.11989 D43 -1.02722 0.00000 0.00000 -0.00008 -0.00008 -1.02730 D44 1.03596 0.00000 0.00004 -0.00016 -0.00011 1.03584 D45 1.00867 -0.00001 -0.00004 -0.00012 -0.00017 1.00851 D46 -3.13856 -0.00001 -0.00010 -0.00002 -0.00012 -3.13868 D47 -1.07539 -0.00001 -0.00005 -0.00010 -0.00016 -1.07554 D48 -0.01448 0.00000 -0.00006 0.00004 -0.00001 -0.01449 D49 -3.14126 0.00000 -0.00006 0.00011 0.00005 -3.14121 D50 2.06824 0.00000 -0.00007 0.00001 -0.00005 2.06818 D51 -1.05855 0.00000 -0.00007 0.00008 0.00001 -1.05853 D52 -2.10881 0.00000 -0.00001 -0.00001 -0.00002 -2.10883 D53 1.04759 0.00000 -0.00001 0.00005 0.00004 1.04763 D54 1.00701 0.00000 -0.00011 0.00001 -0.00010 1.00691 D55 3.10234 0.00000 -0.00013 0.00004 -0.00009 3.10225 D56 -1.09041 0.00000 -0.00008 -0.00002 -0.00011 -1.09052 D57 -1.14290 0.00000 -0.00011 -0.00006 -0.00017 -1.14307 D58 0.95243 0.00000 -0.00013 -0.00002 -0.00016 0.95228 D59 3.04286 0.00000 -0.00009 -0.00009 -0.00018 3.04269 D60 3.08074 0.00000 -0.00013 -0.00002 -0.00015 3.08059 D61 -1.10712 0.00000 -0.00015 0.00002 -0.00014 -1.10726 D62 0.98331 0.00000 -0.00011 -0.00005 -0.00016 0.98315 D63 2.35622 0.00000 0.00015 0.00001 0.00015 2.35637 D64 -0.81517 0.00000 0.00020 0.00007 0.00026 -0.81491 D65 -1.76928 0.00000 0.00014 0.00007 0.00021 -1.76907 D66 1.34252 0.00000 0.00019 0.00013 0.00032 1.34284 D67 0.29704 0.00000 0.00015 0.00006 0.00021 0.29724 D68 -2.87436 0.00000 0.00020 0.00012 0.00032 -2.87404 D69 -0.01155 -0.00001 -0.00007 -0.00026 -0.00033 -0.01188 D70 -3.13876 -0.00001 -0.00002 -0.00020 -0.00022 -3.13898 D71 3.10432 0.00000 0.00001 -0.00005 -0.00005 3.10428 D72 -0.02289 0.00000 0.00006 0.00001 0.00007 -0.02282 D73 2.87734 0.00000 0.00021 -0.00018 0.00003 2.87738 D74 -0.26722 0.00000 0.00019 -0.00015 0.00004 -0.26718 D75 -0.27936 0.00000 0.00016 -0.00024 -0.00009 -0.27945 D76 2.85926 0.00000 0.00013 -0.00022 -0.00008 2.85917 D77 3.12799 0.00000 -0.00002 0.00004 0.00002 3.12801 D78 -0.03259 0.00000 -0.00002 0.00004 0.00002 -0.03257 D79 -0.01067 0.00000 0.00000 0.00001 0.00001 -0.01066 D80 3.11193 0.00000 0.00000 0.00002 0.00001 3.11195 D81 -3.13101 0.00000 0.00002 -0.00004 -0.00001 -3.13102 D82 0.00272 0.00000 0.00004 -0.00005 0.00000 0.00272 D83 0.00769 0.00000 0.00000 -0.00001 -0.00001 0.00768 D84 3.14142 0.00000 0.00002 -0.00002 0.00000 3.14142 D85 0.00610 0.00000 0.00000 0.00001 0.00001 0.00611 D86 3.13837 0.00000 0.00000 -0.00001 -0.00001 3.13836 D87 -3.11674 0.00000 0.00000 0.00001 0.00001 -3.11673 D88 0.01554 0.00000 0.00000 -0.00001 -0.00001 0.01552 D89 3.14039 0.00000 -0.00001 -0.00006 -0.00006 3.14033 D90 0.00159 0.00000 0.00000 -0.00003 -0.00004 0.00156 D91 0.00807 0.00000 0.00000 -0.00004 -0.00004 0.00803 D92 -3.13073 0.00000 0.00000 -0.00001 -0.00002 -3.13074 D93 3.13987 0.00000 0.00001 0.00006 0.00007 3.13993 D94 0.00123 0.00000 -0.00001 0.00004 0.00003 0.00126 D95 -0.00453 0.00000 0.00001 0.00003 0.00004 -0.00449 D96 3.14003 0.00000 -0.00001 0.00001 0.00000 3.14003 D97 -0.00019 0.00000 -0.00001 -0.00001 -0.00002 -0.00021 D98 -3.13388 0.00000 -0.00003 0.00000 -0.00002 -3.13391 D99 3.13843 0.00000 0.00001 0.00001 0.00002 3.13845 D100 0.00474 0.00000 -0.00001 0.00002 0.00001 0.00475 D101 -3.12833 0.00000 -0.00001 0.00005 0.00004 -3.12829 D102 0.01059 0.00000 -0.00005 0.00011 0.00006 0.01065 D103 -0.00073 0.00000 -0.00001 -0.00001 -0.00002 -0.00075 D104 3.13819 0.00000 -0.00005 0.00005 0.00000 3.13819 D105 -0.01155 0.00000 -0.00003 -0.00005 -0.00008 -0.01163 D106 3.12818 0.00000 0.00000 -0.00002 -0.00002 3.12816 D107 -3.13885 0.00000 -0.00003 0.00001 -0.00002 -3.13886 D108 0.00089 0.00000 0.00000 0.00004 0.00004 0.00093 D109 -3.14117 0.00000 0.00000 -0.00001 -0.00001 -3.14118 D110 0.00012 0.00000 0.00002 -0.00004 -0.00002 0.00011 D111 0.00311 0.00000 0.00004 -0.00007 -0.00003 0.00308 D112 -3.13878 0.00000 0.00006 -0.00010 -0.00004 -3.13882 D113 -3.14151 0.00000 -0.00001 0.00003 0.00002 -3.14149 D114 -0.00064 0.00000 0.00001 0.00000 0.00001 -0.00063 D115 0.00037 0.00000 -0.00002 0.00006 0.00003 0.00041 D116 3.14125 0.00000 -0.00001 0.00002 0.00001 3.14126 D117 -0.00024 0.00000 0.00002 -0.00003 -0.00001 -0.00025 D118 -3.14088 0.00000 0.00002 -0.00004 -0.00001 -3.14089 D119 -3.14110 0.00000 0.00000 0.00001 0.00001 -3.14109 D120 0.00144 0.00000 0.00001 0.00000 0.00001 0.00144 D121 3.13936 0.00000 0.00002 0.00001 0.00003 3.13939 D122 -0.00041 0.00000 -0.00001 -0.00002 -0.00003 -0.00044 D123 -0.00316 0.00000 0.00001 0.00002 0.00003 -0.00313 D124 3.14026 0.00000 -0.00001 -0.00001 -0.00003 3.14024 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001653 0.000006 NO RMS Displacement 0.000314 0.000004 NO Predicted change in Energy=-4.887042D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976687 7.972365 6.697181 2 9 0 -2.016873 10.811478 2.783848 3 9 0 2.367070 9.375014 -0.102740 4 8 0 1.105055 8.434664 4.445508 5 7 0 1.123539 11.229335 5.090167 6 7 0 2.131832 10.952410 5.962135 7 7 0 2.710052 12.671661 4.595093 8 7 0 -0.486140 7.370467 6.501489 9 7 0 3.756308 4.177835 12.018745 10 6 0 3.052480 11.842230 5.621959 11 6 0 1.492252 12.253254 4.287521 12 6 0 -0.101634 10.449523 5.099273 13 6 0 -0.045887 9.200713 4.160505 14 6 0 -1.344490 8.331339 4.371131 15 6 0 -1.359451 7.097144 3.445265 16 6 0 -1.466008 7.884165 5.809022 17 6 0 -2.189089 7.268478 8.064235 18 6 0 -0.867207 7.020534 7.787483 19 6 0 2.976302 4.662953 11.304045 20 6 0 0.121767 6.424013 8.703231 21 6 0 -0.119423 6.345250 10.086493 22 6 0 0.809392 5.767773 10.940852 23 6 0 2.014148 5.258450 10.425440 24 6 0 2.270153 5.339759 9.046602 25 6 0 1.332113 5.916612 8.199966 26 6 0 0.066176 9.652578 2.700997 27 6 0 1.181195 9.301605 1.931654 28 6 0 1.278843 9.730747 0.613839 29 6 0 0.301551 10.509563 0.007348 30 6 0 -0.815288 10.867922 0.761492 31 6 0 -0.909882 10.437845 2.077712 32 1 0 4.001571 11.899434 6.137031 33 1 0 0.851246 12.655509 3.516157 34 1 0 0.959461 8.016174 5.316098 35 1 0 -2.207826 8.958521 4.135393 36 1 0 -2.739643 7.061395 8.969662 37 1 0 -1.033094 6.753990 10.504493 38 1 0 0.614151 5.715161 12.006201 39 1 0 3.199440 4.948837 8.647070 40 1 0 1.528690 5.971726 7.136031 41 1 0 1.965397 8.698090 2.368571 42 1 0 0.415143 10.824448 -1.023448 43 1 0 -1.611481 11.473580 0.343768 44 1 0 -0.931469 11.097899 4.814877 45 1 0 -0.249433 10.125452 6.129761 46 1 0 -0.472529 6.483915 3.617712 47 1 0 -2.247713 6.489315 3.636702 48 1 0 -1.373440 7.401887 2.396387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929095 0.000000 3 F 8.761397 5.441946 0.000000 4 O 4.684481 4.261079 4.812847 0.000000 5 N 5.477426 3.918660 5.652535 2.868120 0.000000 6 N 5.959691 5.228109 6.271062 3.113434 1.361496 7 N 7.670799 5.393025 5.749362 4.533270 2.200552 8 N 2.569708 5.291933 7.468256 2.809177 4.412908 9 N 9.383534 12.752182 13.261638 9.083152 10.230363 10 C 7.244501 5.900480 6.271293 4.097317 2.092667 11 C 6.641076 4.080896 5.322026 3.841420 1.352257 12 C 4.117712 3.026606 5.857474 2.437860 1.452322 13 C 4.066098 2.893879 4.901837 1.411639 2.519352 14 C 2.864165 3.020374 5.905968 2.452851 3.873831 15 C 3.735829 3.829615 5.627076 2.977118 5.093716 16 C 1.754638 4.245503 7.201670 2.961855 4.290999 17 C 1.727600 6.361210 9.586217 5.030563 5.958773 18 C 2.558250 6.381955 8.846454 4.130179 5.380762 19 C 8.222742 11.633139 12.356756 8.047789 9.228347 20 C 4.002755 7.672205 9.554837 4.810175 6.094990 21 C 4.722171 8.767904 10.917078 6.138869 7.096656 22 C 6.099456 9.998172 11.721751 7.027746 8.009860 23 C 6.795121 10.270305 11.309872 6.831864 8.056661 24 C 6.322952 9.356302 10.000156 5.666212 7.187156 25 C 5.005021 8.031796 9.053541 4.526378 6.159495 26 C 5.296378 2.385164 3.637594 2.367678 3.051608 27 C 6.462593 3.637800 2.355939 2.660234 3.700766 28 C 7.629449 4.091291 1.350655 4.048669 4.723071 29 C 7.870075 3.629765 2.359172 4.964684 5.198921 30 C 6.948978 2.353065 3.619817 4.814605 4.756794 31 C 5.629367 1.365159 4.077057 3.698535 3.719696 32 H 8.026937 6.974895 6.926690 4.822415 3.134968 33 H 6.834019 3.487526 5.114273 4.329393 2.141406 34 H 4.171638 4.804641 5.761216 0.976861 3.225270 35 H 2.850685 2.301432 6.250193 3.368349 4.143209 36 H 2.459720 7.269787 10.664887 6.093893 6.880871 37 H 4.444954 8.777209 11.443089 6.641359 7.348110 38 H 6.795203 10.860319 12.770814 8.049892 8.859860 39 H 7.147610 9.795808 9.840886 5.847270 7.510365 40 H 4.949097 7.411863 8.042702 3.672118 5.656162 41 H 6.609670 4.527399 2.593635 2.263460 3.810907 42 H 8.902078 4.517784 2.599727 6.008038 6.167823 43 H 7.381609 2.560608 4.520201 5.782633 5.483455 44 H 4.182697 2.320607 6.166980 3.372933 2.077526 45 H 3.520747 3.845726 6.800979 2.744104 2.045572 46 H 4.239035 4.669917 5.501230 2.641862 5.218674 47 H 3.478128 4.411546 6.603553 3.959748 5.995473 48 H 4.625221 3.491338 4.912258 3.377641 5.304782 6 7 8 9 10 6 N 0.000000 7 N 2.271336 0.000000 8 N 4.469339 6.477087 0.000000 9 N 9.231268 11.329180 7.657113 0.000000 10 C 1.324799 1.363696 5.769928 10.007856 0.000000 11 C 2.214856 1.323897 5.714656 11.406584 2.093795 12 C 2.446589 3.619071 3.405091 10.104300 3.487301 13 C 3.325172 4.453263 3.003968 10.071639 4.325891 14 C 4.635312 5.943726 2.489671 10.087404 5.764050 15 C 5.778128 6.997014 3.190279 10.401822 6.835127 16 C 4.730964 6.467861 1.305195 8.920208 6.009825 17 C 6.054794 8.076566 2.313572 7.780615 7.372785 18 C 5.271222 7.411031 1.386163 6.881962 6.580440 19 C 8.294962 10.450853 6.510276 1.163849 9.156086 20 C 5.662186 7.912593 2.472448 5.408126 6.887698 21 C 6.580608 8.842222 3.746707 4.842785 7.759499 22 C 7.308688 9.567906 4.894382 3.517679 8.379802 23 C 7.235753 9.456898 5.109741 2.596434 8.215699 24 C 6.405850 8.588727 4.265974 3.520278 7.390693 25 C 5.568365 7.779750 2.881764 4.845940 6.687206 26 C 4.073268 4.437628 4.467306 11.419733 4.716419 27 C 4.457986 4.559451 5.233803 11.603173 4.855392 28 C 5.551966 5.152449 6.584110 12.924571 5.717117 29 C 6.245440 5.614530 7.255911 14.010702 6.392766 30 C 5.978238 5.511624 6.729642 13.870201 6.287530 31 C 4.960397 4.942780 5.399830 12.640617 5.498572 32 H 2.103180 2.154513 6.386229 9.709676 1.081363 33 H 3.243957 2.149308 6.215503 12.353313 3.152976 34 H 3.226964 5.025731 1.977840 8.214663 4.371839 35 H 5.113239 6.179342 3.329343 10.980577 6.180329 36 H 6.922173 8.961647 3.356438 7.733641 8.222662 37 H 6.948130 9.162477 4.086961 5.645166 8.149923 38 H 8.140201 10.378353 5.852567 3.498096 9.178505 39 H 6.662698 8.734989 4.904214 3.503247 7.529393 40 H 5.152575 7.262308 2.533508 5.658729 6.251173 41 H 4.245393 4.615320 4.985342 10.805829 4.653160 42 H 7.194564 6.344037 8.328683 15.014647 7.221694 43 H 6.771266 6.179386 7.484614 14.776539 7.053207 44 H 3.274321 3.973123 4.115425 11.034412 4.132464 45 H 2.526337 4.194871 2.790009 9.279021 3.756037 46 H 5.678596 7.026542 3.017006 9.683925 6.719689 47 H 6.671377 7.982441 3.476575 10.566449 7.790185 48 H 6.132511 7.019953 4.200017 11.370953 7.050512 11 12 13 14 15 11 C 0.000000 12 C 2.540248 0.000000 13 C 3.420528 1.563304 0.000000 14 C 4.841024 2.561560 1.576878 0.000000 15 C 5.952065 3.944146 2.581089 1.542947 0.000000 16 C 5.491376 2.991041 2.543158 1.510716 2.493612 17 C 7.256985 4.823642 4.854478 3.934722 4.696013 18 C 6.722956 4.423861 4.310767 3.690186 4.370701 19 C 10.442542 9.025369 8.986381 8.954976 9.299702 20 C 7.440213 5.407694 5.326775 4.955290 5.503937 21 C 8.433866 6.458928 6.578481 6.173387 6.797715 22 C 9.316360 7.541406 7.647854 7.373758 7.915486 23 C 9.320606 7.732518 7.683397 7.574810 7.967735 24 C 8.429139 6.878697 6.644166 6.623837 6.901985 25 C 7.448886 5.676021 5.385299 5.258810 5.589754 26 C 3.363669 2.532787 1.531961 2.554408 3.019369 27 C 3.789340 3.605159 2.546308 3.643013 3.688570 28 C 4.461449 4.747786 3.822916 4.791395 4.681179 29 C 4.772641 5.108215 4.368354 5.147496 5.120821 30 C 4.435850 4.415959 3.863269 4.443399 4.660205 31 C 3.734865 3.127816 2.571967 3.144205 3.637664 32 H 3.137285 4.473866 5.250873 6.665589 7.684279 33 H 1.080602 2.877605 3.627072 4.924499 5.982276 34 H 4.392571 2.663479 1.936298 2.510075 3.118009 35 H 4.956711 2.754668 2.175607 1.092831 2.158875 36 H 8.172318 5.780866 5.912782 4.970482 5.694310 37 H 8.675830 6.613698 6.870751 6.340594 7.075095 38 H 10.153607 8.404296 8.610439 8.305117 8.893515 39 H 8.676097 7.330860 6.981394 7.097342 7.242754 40 H 6.897313 5.182375 4.664698 4.633315 4.819717 41 H 4.067607 3.846670 2.740241 3.885886 3.844075 42 H 5.604288 6.155919 5.451828 6.197853 6.083697 43 H 5.078803 5.093442 4.710041 5.115136 5.369915 44 H 2.736306 1.090824 2.193575 2.832200 4.250299 45 H 3.309812 1.090309 2.185072 2.740579 4.196344 46 H 6.131417 4.249545 2.803147 2.177367 1.091979 47 H 6.901732 4.735823 3.531867 2.179048 1.093213 48 H 5.943428 4.267454 2.847856 2.182734 1.092341 16 17 18 19 20 16 C 0.000000 17 C 2.447019 0.000000 18 C 2.240252 1.373114 0.000000 19 C 7.765668 6.630717 5.718126 0.000000 20 C 3.609642 2.541947 1.473941 4.244283 0.000000 21 C 4.741130 3.037334 2.510107 3.727743 1.406340 22 C 5.999353 4.417910 3.784723 2.459276 2.431137 23 C 6.349580 5.223285 4.285553 1.432587 2.811698 24 C 5.560110 4.956798 3.775369 2.460236 2.430858 25 C 4.173410 3.774232 2.495154 3.729655 1.405584 26 C 3.890334 6.287645 5.802689 10.362317 6.815683 27 C 4.904162 7.287041 6.609839 10.610429 7.433517 28 C 6.159059 8.578912 7.963163 11.951753 8.815417 29 C 6.608813 9.034454 8.606383 12.998173 9.609497 30 C 5.899475 8.256717 8.010595 12.807154 9.148640 31 C 4.555572 6.893455 6.654422 11.557553 7.814900 32 H 6.791495 7.967694 7.087500 8.950747 7.184601 33 H 5.778635 7.677809 7.276693 11.359930 8.140603 34 H 2.478568 4.245548 3.230443 7.153129 3.835281 35 H 2.122633 4.276961 4.346356 9.834463 5.719779 36 H 3.505530 1.079718 2.214776 6.623738 2.943622 37 H 4.848934 2.748797 2.735089 4.592057 2.164979 38 H 6.887428 5.080359 4.657897 2.679538 3.413872 39 H 6.199763 5.895480 4.644183 2.681611 3.413410 40 H 3.792966 4.045369 2.695312 4.602261 2.154091 41 H 4.926837 7.193340 6.340541 9.856316 6.978418 42 H 7.672460 10.100145 9.682287 14.017511 10.679802 43 H 6.540188 8.810342 8.705886 13.695257 9.918815 44 H 3.406192 5.177297 5.046328 9.939241 6.170398 45 H 2.570271 3.958125 3.573542 8.186420 4.523404 46 H 2.783799 4.830495 4.222643 8.619167 5.120476 47 H 2.697340 4.495952 4.406469 9.455902 5.593605 48 H 3.447787 5.727790 5.428224 10.284375 6.555010 21 22 23 24 25 21 C 0.000000 22 C 1.387842 0.000000 23 C 2.418294 1.405879 0.000000 24 C 2.793289 2.430062 1.404758 0.000000 25 C 2.418609 2.794252 2.418901 1.389054 0.000000 26 C 8.094345 9.139983 9.097800 7.982770 6.767473 27 C 8.771149 9.684619 9.443797 8.216114 7.125496 28 C 10.156177 11.071258 10.807850 9.559025 8.491160 29 C 10.913657 11.928285 11.791684 10.597659 9.448611 30 C 10.387225 11.500889 11.526654 10.427059 9.190086 31 C 9.028552 10.164680 10.249910 9.201551 7.934109 32 H 7.964283 8.418073 8.151256 7.381920 6.868469 33 H 9.161380 10.127623 10.188572 9.280049 8.220829 34 H 5.168429 6.059347 5.901083 4.774702 3.586604 35 H 6.826874 8.099305 8.430912 7.567543 6.189114 36 H 2.936960 4.260834 5.288519 5.297925 4.299088 37 H 1.084706 2.134898 3.395376 3.877750 3.406795 38 H 2.149517 1.084369 2.160413 3.412111 3.878592 39 H 3.877726 3.412392 2.159485 1.084444 2.150210 40 H 3.400150 3.877582 3.400682 2.144628 1.083345 41 H 8.333587 9.132749 8.760516 7.481134 6.491752 42 H 11.990820 12.994993 12.830205 11.615884 10.488043 43 H 11.110657 12.276605 12.386005 11.332703 10.063025 44 H 7.144021 8.304722 8.617090 7.830329 6.590020 45 H 5.473807 6.577011 6.874908 6.144846 4.949885 46 H 6.479895 7.468906 7.350542 6.189042 4.957380 47 H 6.793393 7.950919 8.109590 7.141401 5.828080 48 H 7.863000 8.969000 8.974171 7.858339 6.573247 26 27 28 29 30 26 C 0.000000 27 C 1.399406 0.000000 28 C 2.415140 1.389365 0.000000 29 C 2.836471 2.436368 1.389059 0.000000 30 C 2.452696 2.794381 2.387541 1.394448 0.000000 31 C 1.399221 2.384319 2.726432 2.399817 1.387929 32 H 5.687005 5.691084 6.528561 7.293483 7.291266 33 H 3.209115 3.724002 4.142527 4.149577 3.682524 34 H 3.211623 3.627114 5.015277 5.901919 5.659207 35 H 2.776742 4.057048 5.015430 5.073802 4.119245 36 H 7.340505 8.362121 9.648494 10.072824 9.250234 37 H 8.396712 9.213414 10.584479 11.228342 10.578182 38 H 10.118812 10.708904 12.097631 12.925033 12.451414 39 H 8.203554 8.253285 9.544012 10.675403 10.645935 40 H 5.946188 6.188246 7.532042 8.539084 8.372676 41 H 2.151416 1.081711 2.148679 3.409573 3.875961 42 H 3.920018 3.411526 2.150085 1.083788 2.168378 43 H 3.418641 3.877872 3.385908 2.168455 1.084084 44 H 2.748224 4.000374 4.939970 4.997880 4.061565 45 H 3.475578 4.511044 5.737318 6.159145 5.448831 46 H 3.342304 3.676543 4.757360 5.462579 5.243566 47 H 4.029375 4.751165 5.664025 5.986097 5.430550 48 H 2.689032 3.217307 3.954197 4.262717 3.872701 31 32 33 34 35 31 C 0.000000 32 H 6.537330 0.000000 33 H 3.176276 4.167154 0.000000 34 H 4.454893 5.000807 4.977441 0.000000 35 H 2.847299 7.156266 4.838295 3.509100 0.000000 36 H 7.889703 8.767804 8.598215 5.286161 5.220351 37 H 9.197642 8.420105 9.338924 5.699372 6.841446 38 H 11.099609 9.174257 10.968386 7.083176 8.968420 39 H 9.495905 7.433338 9.551601 5.051875 8.103784 40 H 7.174918 6.500067 7.631211 2.795702 5.646797 41 H 3.373215 5.347514 4.268425 3.188234 4.539304 42 H 3.394458 8.080255 4.914365 6.955035 6.080731 43 H 2.138118 8.077722 4.186410 6.579320 4.588853 44 H 2.815707 5.169664 2.700165 3.650187 2.582194 45 H 4.117388 4.606311 3.800475 2.563693 3.028949 46 H 4.265729 7.462733 6.312786 2.698689 3.066418 47 H 4.450970 8.635658 6.902176 3.929075 2.519377 48 H 3.087634 7.944249 5.814091 3.787411 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315711 0.000000 38 H 4.720261 2.459209 0.000000 39 H 6.311868 4.962152 4.307521 0.000000 40 H 4.771608 4.303628 4.961931 2.474055 0.000000 41 H 8.269860 8.886153 10.178785 7.416152 5.509307 42 H 11.134428 12.310948 13.997006 11.653069 9.558556 43 H 9.754289 11.218262 13.195650 11.604398 9.287944 44 H 6.068368 7.159023 9.114711 8.340328 6.141481 45 H 4.863602 5.578455 7.397905 6.710358 4.629010 46 H 5.840946 6.914834 8.493445 6.413599 4.079924 47 H 5.386068 6.979392 8.879082 7.559652 5.174401 48 H 6.722379 8.141068 9.957112 8.124021 5.738636 41 42 43 44 45 41 H 0.000000 42 H 4.293072 0.000000 43 H 4.959558 2.529398 0.000000 44 H 4.487240 5.997847 4.538101 0.000000 45 H 4.592318 7.217939 6.095107 1.771933 0.000000 46 H 3.522273 6.416272 6.075580 4.788807 4.429554 47 H 4.923123 6.899361 6.007587 4.935549 4.840450 48 H 3.581724 5.158316 4.566026 4.439024 4.755972 46 47 48 46 H 0.000000 47 H 1.775294 0.000000 48 H 1.773682 1.770741 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275663 0.0712993 0.0647600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3139877508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= -0.000131 -0.000079 0.000096 Rot= 1.000000 0.000003 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1335 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1335 711. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486060 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000008144 -0.000002200 2 9 -0.000002474 0.000003511 -0.000004267 3 9 0.000002316 0.000000378 -0.000001997 4 8 -0.000003441 0.000004976 -0.000021368 5 7 0.000000095 0.000003558 0.000001002 6 7 0.000003678 -0.000002682 0.000001729 7 7 0.000000060 0.000002163 -0.000001068 8 7 -0.000005774 -0.000000909 0.000000495 9 7 -0.000003166 0.000005871 -0.000002389 10 6 -0.000009555 -0.000003644 -0.000002501 11 6 0.000004485 -0.000003557 0.000008609 12 6 0.000001135 -0.000006308 0.000001481 13 6 -0.000002567 0.000003283 0.000003134 14 6 0.000005793 -0.000000319 0.000004725 15 6 -0.000000501 0.000004973 0.000004126 16 6 0.000015739 0.000001291 0.000000557 17 6 0.000000306 0.000005646 0.000000598 18 6 0.000000264 -0.000002410 -0.000002443 19 6 0.000004794 -0.000014710 0.000002791 20 6 0.000001391 -0.000001591 0.000000293 21 6 0.000002019 -0.000001079 -0.000006418 22 6 0.000005102 -0.000001816 -0.000006209 23 6 -0.000003420 0.000005032 0.000001124 24 6 -0.000003990 0.000001895 0.000002441 25 6 -0.000006225 -0.000000405 0.000003474 26 6 0.000005519 -0.000002831 0.000002106 27 6 0.000001218 -0.000000653 -0.000000801 28 6 -0.000006173 0.000000938 0.000004250 29 6 0.000005726 -0.000000059 0.000000348 30 6 0.000001447 -0.000001357 0.000003329 31 6 -0.000001618 -0.000000217 0.000001460 32 1 0.000002672 0.000001036 0.000001150 33 1 -0.000001462 0.000002613 -0.000003326 34 1 -0.000007731 0.000000372 0.000008254 35 1 -0.000000495 0.000004700 -0.000002668 36 1 -0.000001850 -0.000000878 0.000004145 37 1 -0.000004443 0.000001794 0.000000549 38 1 -0.000000100 -0.000001541 0.000002880 39 1 0.000002178 -0.000001850 -0.000000436 40 1 -0.000000188 0.000000464 -0.000004301 41 1 0.000001469 -0.000000141 0.000001274 42 1 0.000000331 0.000001634 -0.000001810 43 1 -0.000002382 0.000002557 -0.000001196 44 1 0.000000223 0.000004137 -0.000002274 45 1 0.000001239 -0.000000960 0.000005016 46 1 0.000004316 -0.000002021 0.000001225 47 1 -0.000004689 -0.000004613 0.000000632 48 1 0.000000052 0.000001875 -0.000005528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021368 RMS 0.000004167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014610 RMS 0.000003045 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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= -4.39D-08 DEPred=-4.89D-08 R= 8.99D-01 Trust test= 8.99D-01 RLast= 1.58D-03 DXMaxT set to 9.16D-02 ITU= 0 0 0 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00226 0.00250 0.00353 0.00696 0.00900 Eigenvalues --- 0.00906 0.01089 0.01204 0.01517 0.01554 Eigenvalues --- 0.01737 0.01802 0.01863 0.02010 0.02020 Eigenvalues --- 0.02084 0.02093 0.02113 0.02122 0.02129 Eigenvalues --- 0.02130 0.02156 0.02160 0.02163 0.02168 Eigenvalues --- 0.02188 0.02194 0.02208 0.02218 0.02225 Eigenvalues --- 0.02288 0.02392 0.02432 0.02473 0.02975 Eigenvalues --- 0.04261 0.04301 0.04456 0.05089 0.05368 Eigenvalues --- 0.05510 0.05549 0.05874 0.06037 0.06475 Eigenvalues --- 0.07134 0.08089 0.08214 0.09694 0.12690 Eigenvalues --- 0.15413 0.15755 0.15977 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16008 0.16022 0.16074 0.16826 0.17555 Eigenvalues --- 0.18487 0.19089 0.20151 0.21979 0.22127 Eigenvalues --- 0.22227 0.22626 0.22987 0.23177 0.23617 Eigenvalues --- 0.23918 0.24195 0.24535 0.24678 0.24924 Eigenvalues --- 0.25006 0.25016 0.25061 0.25148 0.25786 Eigenvalues --- 0.26569 0.27553 0.28128 0.28701 0.29155 Eigenvalues --- 0.29971 0.31552 0.32396 0.34328 0.34442 Eigenvalues --- 0.34529 0.34585 0.34845 0.34866 0.35247 Eigenvalues --- 0.35345 0.35377 0.35388 0.35436 0.35474 Eigenvalues --- 0.35590 0.35699 0.35822 0.35942 0.36237 Eigenvalues --- 0.36791 0.38132 0.40636 0.41181 0.41855 Eigenvalues --- 0.42415 0.42474 0.44776 0.44998 0.45286 Eigenvalues --- 0.45660 0.46012 0.46216 0.46413 0.46817 Eigenvalues --- 0.47072 0.47484 0.47938 0.49214 0.50674 Eigenvalues --- 0.51172 0.51682 0.52380 0.53913 0.58461 Eigenvalues --- 0.62084 0.63169 1.25455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.23008453D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.73207 0.12352 0.07958 0.04241 0.02241 Iteration 1 RMS(Cart)= 0.00019570 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 3.31579 0.00000 0.00001 0.00001 0.00001 3.31580 R2 3.26469 0.00000 0.00001 -0.00002 -0.00001 3.26468 R3 2.57978 0.00000 0.00001 -0.00001 0.00000 2.57977 R4 2.55237 0.00000 -0.00002 0.00003 0.00002 2.55238 R5 2.66761 -0.00001 -0.00002 0.00000 -0.00002 2.66760 R6 1.84600 0.00001 0.00003 -0.00002 0.00000 1.84600 R7 2.57285 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55540 0.00000 0.00001 -0.00002 -0.00001 2.55538 R9 2.74449 0.00000 -0.00002 0.00002 0.00000 2.74449 R10 2.50351 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 -0.00001 0.00001 0.00000 2.57701 R12 2.50180 0.00000 -0.00001 0.00002 0.00001 2.50181 R13 2.46646 0.00000 -0.00001 0.00000 -0.00001 2.46645 R14 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R15 2.19936 -0.00001 -0.00001 0.00000 0.00000 2.19935 R16 2.04348 0.00000 0.00001 0.00000 0.00001 2.04349 R17 2.04204 0.00000 0.00001 0.00000 0.00001 2.04205 R18 2.95422 0.00000 0.00000 0.00000 0.00000 2.95422 R19 2.06136 0.00000 0.00001 0.00000 0.00001 2.06136 R20 2.06038 0.00000 0.00001 0.00000 0.00001 2.06039 R21 2.97987 -0.00001 -0.00002 0.00000 -0.00002 2.97984 R22 2.89499 0.00000 0.00000 -0.00001 -0.00001 2.89498 R23 2.91575 0.00000 0.00001 -0.00001 0.00000 2.91575 R24 2.85484 0.00000 0.00000 0.00001 0.00001 2.85485 R25 2.06515 0.00000 0.00001 0.00000 0.00001 2.06516 R26 2.06354 0.00001 0.00001 0.00000 0.00001 2.06355 R27 2.06587 0.00001 0.00001 0.00000 0.00001 2.06589 R28 2.06423 0.00001 0.00001 0.00000 0.00001 2.06423 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04037 0.00000 0.00001 0.00000 0.00001 2.04038 R31 2.78534 0.00000 0.00000 0.00000 -0.00001 2.78534 R32 2.70720 0.00001 0.00001 0.00001 0.00001 2.70721 R33 2.65760 0.00000 0.00000 -0.00001 -0.00001 2.65759 R34 2.65617 -0.00001 0.00000 -0.00001 -0.00001 2.65616 R35 2.62264 0.00000 -0.00001 0.00002 0.00001 2.62265 R36 2.04980 0.00000 0.00001 0.00000 0.00001 2.04981 R37 2.65673 0.00000 0.00000 -0.00001 -0.00001 2.65672 R38 2.04916 0.00000 0.00001 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65460 R40 2.62493 0.00000 0.00000 0.00001 0.00001 2.62494 R41 2.04930 0.00000 0.00001 -0.00001 0.00000 2.04931 R42 2.04723 0.00000 0.00001 0.00000 0.00001 2.04723 R43 2.64449 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64414 0.00001 0.00000 0.00001 0.00001 2.64416 R45 2.62552 0.00000 0.00000 -0.00001 -0.00001 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62494 0.00000 0.00000 -0.00001 -0.00001 2.62493 R48 2.63512 0.00000 0.00000 0.00000 0.00001 2.63513 R49 2.04806 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00001 0.00000 2.62281 R51 2.04862 0.00000 0.00001 0.00000 0.00001 2.04863 A1 1.55835 0.00000 0.00000 0.00000 0.00001 1.55836 A2 1.86596 -0.00001 -0.00003 -0.00003 -0.00006 1.86589 A3 1.90946 0.00000 -0.00001 0.00001 0.00000 1.90946 A4 2.10775 0.00000 0.00001 -0.00001 0.00000 2.10774 A5 2.26570 0.00000 0.00000 0.00000 0.00000 2.26570 A6 1.78604 0.00000 0.00000 -0.00001 0.00000 1.78604 A7 1.78615 0.00000 0.00001 -0.00002 -0.00001 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01238 0.00000 0.00000 0.00001 0.00001 2.01239 A10 2.12135 0.00000 0.00000 0.00000 0.00001 2.12135 A11 2.14943 0.00000 0.00000 -0.00001 -0.00001 2.14942 A12 1.93074 0.00000 0.00000 0.00001 0.00000 1.93074 A13 2.14578 0.00000 0.00002 -0.00002 0.00000 2.14578 A14 2.20663 0.00000 -0.00001 0.00001 0.00000 2.20663 A15 1.97695 0.00000 -0.00001 0.00001 0.00000 1.97695 A16 1.89755 0.00000 0.00001 -0.00004 -0.00003 1.89752 A17 1.85446 0.00000 0.00000 -0.00002 -0.00002 1.85444 A18 1.92344 0.00000 0.00001 0.00000 0.00001 1.92346 A19 1.91235 0.00000 0.00000 0.00001 0.00001 1.91236 A20 1.89648 0.00000 -0.00001 0.00003 0.00003 1.89651 A21 1.91913 0.00000 0.00001 -0.00001 -0.00001 1.91912 A22 1.92334 0.00000 -0.00002 -0.00003 -0.00005 1.92330 A23 1.86792 -0.00001 -0.00001 -0.00006 -0.00007 1.86785 A24 1.90799 0.00000 0.00000 0.00000 0.00000 1.90799 A25 1.91675 0.00001 0.00001 0.00005 0.00006 1.91681 A26 1.92849 0.00001 0.00001 0.00005 0.00005 1.92854 A27 1.94855 0.00000 0.00000 0.00001 0.00000 1.94856 A28 1.93539 0.00000 0.00000 0.00000 0.00000 1.93539 A29 1.88112 0.00000 0.00001 -0.00003 -0.00002 1.88110 A30 1.91090 0.00000 -0.00002 0.00000 -0.00002 1.91088 A31 1.89860 0.00000 0.00000 0.00001 0.00002 1.89861 A32 1.88772 0.00000 0.00002 0.00000 0.00002 1.88774 A33 1.92470 0.00000 -0.00002 0.00001 -0.00001 1.92469 A34 1.92575 0.00000 0.00001 0.00000 0.00001 1.92575 A35 1.93174 0.00000 0.00001 -0.00002 0.00000 1.93174 A36 1.89658 0.00000 -0.00001 0.00000 0.00000 1.89658 A37 1.89516 0.00000 -0.00001 0.00001 0.00000 1.89517 A38 1.88899 0.00000 0.00001 0.00000 0.00000 1.88900 A39 1.97969 0.00000 0.00000 -0.00001 -0.00001 1.97968 A40 2.13667 -0.00001 0.00001 -0.00005 -0.00004 2.13663 A41 2.16649 0.00001 -0.00001 0.00005 0.00004 2.16653 A42 1.93153 0.00000 -0.00001 0.00000 0.00000 1.93153 A43 2.10511 0.00000 0.00001 -0.00001 0.00000 2.10511 A44 2.24627 0.00000 0.00000 0.00000 0.00000 2.24627 A45 1.98893 0.00000 0.00000 0.00000 0.00000 1.98893 A46 2.08761 0.00000 -0.00001 0.00001 0.00000 2.08760 A47 2.20656 0.00000 0.00000 -0.00001 0.00000 2.20656 A48 2.11611 0.00000 0.00001 0.00000 0.00000 2.11612 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A51 2.11067 0.00000 0.00000 0.00000 0.00000 2.11067 A52 2.09716 0.00000 0.00000 0.00000 0.00000 2.09715 A53 2.07521 0.00000 0.00000 0.00000 0.00001 2.07521 A54 2.09274 0.00000 0.00001 0.00000 0.00000 2.09274 A55 2.09959 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09082 0.00000 -0.00001 0.00000 -0.00001 2.09081 A57 2.09588 0.00000 0.00001 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00001 0.00000 0.00000 2.09861 A59 2.08869 0.00000 -0.00001 0.00001 -0.00001 2.08868 A60 2.09350 0.00000 0.00001 -0.00001 0.00000 2.09351 A61 2.09085 0.00000 -0.00001 0.00000 -0.00001 2.09084 A62 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 -0.00001 0.00000 2.08233 A65 2.09114 0.00000 0.00000 0.00000 0.00000 2.09114 A66 2.10374 -0.00001 0.00000 -0.00004 -0.00004 2.10370 A67 2.13992 0.00001 0.00000 0.00004 0.00004 2.13996 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00001 -0.00001 0.00000 2.06973 A73 2.07475 0.00000 0.00000 0.00000 -0.00001 2.07474 A74 2.13870 0.00000 0.00000 0.00001 0.00001 2.13871 A75 2.06173 0.00000 0.00000 -0.00001 -0.00001 2.06173 A76 2.09952 0.00000 -0.00001 0.00001 0.00001 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08040 0.00000 0.00000 0.00001 0.00001 2.08041 A79 2.12164 0.00000 0.00000 -0.00001 -0.00001 2.12164 A80 2.08114 0.00000 -0.00001 0.00000 0.00000 2.08114 A81 2.08156 0.00001 0.00001 0.00002 0.00003 2.08159 A82 2.04990 -0.00001 -0.00001 -0.00001 -0.00002 2.04989 A83 2.15172 0.00000 0.00000 -0.00001 -0.00001 2.15171 A84 3.14033 0.00000 -0.00003 0.00000 -0.00003 3.14030 A85 3.14350 -0.00001 -0.00010 -0.00006 -0.00016 3.14335 D1 0.00035 0.00000 0.00003 0.00009 0.00011 0.00046 D2 3.11516 0.00000 0.00005 -0.00002 0.00003 3.11519 D3 0.00648 0.00000 -0.00003 -0.00008 -0.00011 0.00637 D4 -3.11205 0.00000 -0.00001 -0.00004 -0.00005 -3.11209 D5 1.23356 0.00000 -0.00007 0.00001 -0.00007 1.23349 D6 -0.87085 0.00000 -0.00006 0.00003 -0.00004 -0.87089 D7 -2.96849 0.00000 -0.00006 0.00002 -0.00003 -2.96852 D8 0.00131 0.00000 0.00000 0.00002 0.00002 0.00133 D9 3.11985 0.00000 -0.00001 -0.00002 -0.00003 3.11982 D10 -0.00255 0.00000 0.00000 -0.00002 -0.00002 -0.00257 D11 -3.13551 0.00000 -0.00003 0.00003 0.00000 -3.13551 D12 -3.11836 0.00000 0.00001 0.00003 0.00004 -3.11832 D13 0.03187 0.00000 -0.00002 0.00008 0.00006 0.03192 D14 -1.56270 0.00000 -0.00006 0.00014 0.00008 -1.56262 D15 2.57601 0.00000 -0.00007 0.00016 0.00008 2.57609 D16 0.53767 0.00000 -0.00007 0.00015 0.00008 0.53775 D17 1.55058 0.00000 -0.00007 0.00009 0.00002 1.55060 D18 -0.59389 0.00000 -0.00009 0.00011 0.00002 -0.59386 D19 -2.63223 0.00000 -0.00008 0.00010 0.00002 -2.63221 D20 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00029 D21 3.13420 0.00000 -0.00001 -0.00001 -0.00001 3.13419 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00252 0.00000 0.00000 0.00001 0.00001 0.00253 D25 3.13511 0.00000 0.00003 -0.00005 -0.00001 3.13510 D26 -0.00710 0.00000 -0.00002 -0.00007 -0.00009 -0.00719 D27 -3.12138 0.00000 -0.00003 0.00003 0.00000 -3.12138 D28 0.01241 0.00000 -0.00001 0.00001 0.00000 0.01241 D29 3.14059 0.00000 -0.00001 0.00004 0.00002 3.14061 D30 0.90992 0.00000 -0.00003 -0.00003 -0.00006 0.90986 D31 3.02357 0.00000 -0.00005 -0.00007 -0.00012 3.02345 D32 -1.14111 0.00000 -0.00003 0.00002 -0.00001 -1.14112 D33 3.04000 0.00000 -0.00002 -0.00007 -0.00008 3.03992 D34 -1.12953 -0.00001 -0.00004 -0.00011 -0.00014 -1.12967 D35 0.98897 0.00000 -0.00002 -0.00002 -0.00003 0.98894 D36 -1.15723 0.00000 -0.00002 -0.00002 -0.00004 -1.15727 D37 0.95642 0.00000 -0.00004 -0.00006 -0.00010 0.95632 D38 3.07493 0.00000 -0.00002 0.00003 0.00001 3.07494 D39 -1.05221 0.00000 0.00006 -0.00004 0.00001 -1.05219 D40 1.08379 0.00000 0.00003 -0.00003 -0.00001 1.08379 D41 -3.13625 0.00000 0.00005 -0.00005 0.00000 -3.13625 D42 3.11989 0.00000 0.00006 -0.00001 0.00005 3.11994 D43 -1.02730 0.00000 0.00003 0.00000 0.00003 -1.02727 D44 1.03584 0.00000 0.00006 -0.00002 0.00004 1.03588 D45 1.00851 0.00000 0.00004 -0.00010 -0.00007 1.00844 D46 -3.13868 -0.00001 0.00001 -0.00009 -0.00009 -3.13877 D47 -1.07554 0.00000 0.00003 -0.00011 -0.00008 -1.07562 D48 -0.01449 0.00000 -0.00003 -0.00002 -0.00005 -0.01454 D49 -3.14121 0.00000 -0.00005 0.00000 -0.00005 -3.14126 D50 2.06818 0.00000 -0.00002 -0.00004 -0.00006 2.06812 D51 -1.05853 0.00000 -0.00004 -0.00002 -0.00006 -1.05859 D52 -2.10883 0.00000 0.00000 0.00002 0.00002 -2.10882 D53 1.04763 0.00000 -0.00003 0.00004 0.00002 1.04765 D54 1.00691 0.00000 0.00000 -0.00009 -0.00008 1.00683 D55 3.10225 0.00000 -0.00001 -0.00008 -0.00009 3.10217 D56 -1.09052 0.00000 0.00001 -0.00009 -0.00008 -1.09060 D57 -1.14307 0.00000 0.00002 -0.00010 -0.00007 -1.14314 D58 0.95228 0.00000 0.00001 -0.00009 -0.00008 0.95220 D59 3.04269 0.00000 0.00003 -0.00011 -0.00007 3.04262 D60 3.08059 0.00000 0.00001 -0.00011 -0.00010 3.08049 D61 -1.10726 0.00000 0.00000 -0.00010 -0.00010 -1.10736 D62 0.98315 0.00000 0.00002 -0.00011 -0.00009 0.98306 D63 2.35637 0.00000 -0.00003 0.00024 0.00021 2.35658 D64 -0.81491 0.00000 -0.00002 0.00013 0.00011 -0.81480 D65 -1.76907 0.00000 -0.00006 0.00026 0.00020 -1.76887 D66 1.34284 0.00000 -0.00004 0.00014 0.00011 1.34294 D67 0.29724 0.00000 -0.00005 0.00027 0.00022 0.29747 D68 -2.87404 0.00000 -0.00003 0.00016 0.00013 -2.87391 D69 -0.01188 0.00000 0.00003 0.00005 0.00009 -0.01179 D70 -3.13898 0.00000 0.00004 0.00003 0.00006 -3.13892 D71 3.10428 0.00000 0.00000 0.00001 0.00002 3.10429 D72 -0.02282 0.00000 0.00001 -0.00001 -0.00001 -0.02283 D73 2.87738 0.00000 0.00007 -0.00015 -0.00008 2.87730 D74 -0.26718 0.00000 0.00006 -0.00014 -0.00008 -0.26726 D75 -0.27945 0.00000 0.00006 -0.00012 -0.00005 -0.27950 D76 2.85917 0.00000 0.00005 -0.00011 -0.00006 2.85912 D77 3.12801 0.00000 -0.00001 0.00002 0.00000 3.12801 D78 -0.03257 0.00000 -0.00002 0.00002 0.00000 -0.03257 D79 -0.01066 0.00000 0.00000 0.00001 0.00000 -0.01065 D80 3.11195 0.00000 -0.00001 0.00001 0.00000 3.11195 D81 -3.13102 0.00000 0.00002 -0.00002 0.00000 -3.13103 D82 0.00272 0.00000 0.00002 -0.00002 0.00000 0.00272 D83 0.00768 0.00000 0.00000 -0.00001 -0.00001 0.00767 D84 3.14142 0.00000 0.00001 -0.00001 0.00000 3.14142 D85 0.00611 0.00000 0.00000 0.00000 0.00000 0.00611 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11673 0.00000 0.00000 0.00000 0.00000 -3.11673 D88 0.01552 0.00000 0.00001 0.00000 0.00000 0.01553 D89 3.14033 0.00000 0.00002 -0.00002 0.00000 3.14033 D90 0.00156 0.00000 0.00001 -0.00001 0.00000 0.00156 D91 0.00803 0.00000 0.00001 -0.00001 0.00000 0.00803 D92 -3.13074 0.00000 0.00000 -0.00001 0.00000 -3.13074 D93 3.13993 0.00000 -0.00002 0.00002 0.00000 3.13993 D94 0.00126 0.00000 -0.00001 0.00001 0.00000 0.00126 D95 -0.00449 0.00000 -0.00001 0.00001 0.00000 -0.00449 D96 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D97 -0.00021 0.00000 0.00000 0.00000 0.00001 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13845 0.00000 0.00000 0.00001 0.00000 3.13845 D100 0.00475 0.00000 -0.00001 0.00000 0.00000 0.00474 D101 -3.12829 0.00000 -0.00002 0.00002 0.00001 -3.12829 D102 0.01065 0.00000 -0.00004 0.00004 0.00000 0.01065 D103 -0.00075 0.00000 0.00000 0.00000 0.00001 -0.00074 D104 3.13819 0.00000 -0.00002 0.00002 0.00000 3.13820 D105 -0.01163 0.00000 0.00001 -0.00002 -0.00001 -0.01164 D106 3.12816 0.00000 0.00001 -0.00001 0.00000 3.12815 D107 -3.13886 0.00000 -0.00001 0.00000 -0.00001 -3.13887 D108 0.00093 0.00000 -0.00001 0.00001 0.00000 0.00092 D109 -3.14118 0.00000 0.00000 -0.00001 -0.00001 -3.14119 D110 0.00011 0.00000 0.00001 -0.00001 0.00000 0.00011 D111 0.00308 0.00000 0.00002 -0.00003 -0.00001 0.00307 D112 -3.13882 0.00000 0.00003 -0.00003 0.00000 -3.13881 D113 -3.14149 0.00000 -0.00001 0.00001 0.00000 -3.14149 D114 -0.00063 0.00000 0.00000 0.00001 0.00001 -0.00062 D115 0.00041 0.00000 -0.00002 0.00001 -0.00001 0.00039 D116 3.14126 0.00000 -0.00001 0.00001 0.00000 3.14126 D117 -0.00025 0.00000 0.00001 0.00000 0.00001 -0.00023 D118 -3.14089 0.00000 0.00001 0.00000 0.00001 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D122 -0.00044 0.00000 0.00001 -0.00001 -0.00001 -0.00044 D123 -0.00313 0.00000 0.00000 0.00000 0.00000 -0.00313 D124 3.14024 0.00000 0.00000 -0.00001 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001036 0.000006 NO RMS Displacement 0.000196 0.000004 NO Predicted change in Energy=-7.593449D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976806 7.972032 6.697096 2 9 0 -2.016951 10.811611 2.783624 3 9 0 2.367178 9.374942 -0.102600 4 8 0 1.104867 8.434628 4.445388 5 7 0 1.123535 11.229200 5.090310 6 7 0 2.131821 10.952061 5.962222 7 7 0 2.710193 12.671413 4.595366 8 7 0 -0.486173 7.370496 6.501459 9 7 0 3.756570 4.178321 12.018761 10 6 0 3.052549 11.841828 5.622133 11 6 0 1.492342 12.253160 4.287770 12 6 0 -0.101704 10.449488 5.099327 13 6 0 -0.046040 9.200744 4.160465 14 6 0 -1.344627 8.331375 4.371114 15 6 0 -1.359639 7.097212 3.445208 16 6 0 -1.466071 7.884127 5.808993 17 6 0 -2.189136 7.268301 8.064182 18 6 0 -0.867228 7.020486 7.787437 19 6 0 2.976481 4.663233 11.304014 20 6 0 0.121793 6.424051 8.703186 21 6 0 -0.119373 6.345308 10.086450 22 6 0 0.809496 5.767912 10.940814 23 6 0 2.014273 5.258651 10.425404 24 6 0 2.270250 5.339941 9.046561 25 6 0 1.332157 5.916712 8.199921 26 6 0 0.066082 9.652619 2.700968 27 6 0 1.181141 9.301594 1.931705 28 6 0 1.278902 9.730720 0.613897 29 6 0 0.301696 10.509573 0.007325 30 6 0 -0.815191 10.867974 0.761385 31 6 0 -0.909908 10.437919 2.077604 32 1 0 4.001659 11.898886 6.137193 33 1 0 0.851356 12.655576 3.516466 34 1 0 0.959243 8.016157 5.315985 35 1 0 -2.207960 8.958592 4.135440 36 1 0 -2.739682 7.061150 8.969604 37 1 0 -1.033069 6.754007 10.504449 38 1 0 0.614275 5.715312 12.006170 39 1 0 3.199558 4.949065 8.647029 40 1 0 1.528714 5.971813 7.135977 41 1 0 1.965291 8.698050 2.368683 42 1 0 0.415374 10.824446 -1.023467 43 1 0 -1.611332 11.473656 0.343587 44 1 0 -0.931462 11.097977 4.814956 45 1 0 -0.249534 10.125354 6.129795 46 1 0 -0.472663 6.484018 3.617541 47 1 0 -2.247854 6.489325 3.636721 48 1 0 -1.373756 7.401994 2.396338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929482 0.000000 3 F 8.761403 5.441957 0.000000 4 O 4.684468 4.261133 4.812672 0.000000 5 N 5.477564 3.918907 5.652542 2.868084 0.000000 6 N 5.959755 5.228339 6.270946 3.113340 1.361498 7 N 7.670946 5.393252 5.749371 4.533201 2.200552 8 N 2.569703 5.292150 7.468133 2.809131 4.412721 9 N 9.383534 12.752326 13.261321 9.083152 10.229917 10 C 7.244583 5.900704 6.271190 4.097219 2.092664 11 C 6.641249 4.081134 5.322107 3.841376 1.352250 12 C 4.117872 3.026844 5.857480 2.437849 1.452324 13 C 4.066155 2.893972 4.901805 1.411631 2.519356 14 C 2.864145 3.020548 5.905984 2.452794 3.873817 15 C 3.735681 3.829688 5.627091 2.977050 5.093706 16 C 1.754644 4.245761 7.201615 2.961788 4.290930 17 C 1.727596 6.361524 9.586149 5.030551 5.958727 18 C 2.558243 6.382213 8.846328 4.130163 5.380605 19 C 8.222741 11.633312 12.356467 8.047801 9.227971 20 C 4.002745 7.672426 9.554652 4.810166 6.094737 21 C 4.722169 8.768120 10.916883 6.138860 7.096382 22 C 6.099457 9.998372 11.721520 7.027743 8.009538 23 C 6.795115 10.270488 11.309609 6.831869 8.056308 24 C 6.322934 9.356476 9.999888 5.666215 7.186811 25 C 5.004997 8.031988 9.053313 4.526376 6.159199 26 C 5.296468 2.385188 3.637601 2.367610 3.051683 27 C 6.462601 3.637817 2.355942 2.660084 3.700779 28 C 7.629504 4.091294 1.350664 4.048514 4.723119 29 C 7.870243 3.629764 2.359172 4.964563 5.199040 30 C 6.949225 2.353053 3.619819 4.814528 4.756967 31 C 5.629598 1.365157 4.077070 3.698499 3.719867 32 H 8.026995 6.975117 6.926531 4.822312 3.134970 33 H 6.834238 3.487757 5.114481 4.329384 2.141404 34 H 4.171558 4.804700 5.761045 0.976864 3.225147 35 H 2.850702 2.301645 6.250298 3.368298 4.143224 36 H 2.459721 7.270120 10.664827 6.093893 6.880844 37 H 4.444956 8.777432 11.442922 6.641346 7.347870 38 H 6.795213 10.860523 12.770586 8.049893 8.859539 39 H 7.147590 9.795964 9.840591 5.847278 7.510008 40 H 4.949061 7.412041 8.042469 3.672107 5.655886 41 H 6.609582 4.527423 2.593633 2.263277 3.810843 42 H 8.902261 4.517777 2.599731 6.007912 6.167948 43 H 7.381935 2.560588 4.520202 5.782577 5.483670 44 H 4.182992 2.320905 6.167027 3.372928 2.077511 45 H 3.520886 3.845982 6.800960 2.744118 2.045563 46 H 4.238936 4.669936 5.501053 2.641743 5.218587 47 H 3.477885 4.411716 6.603622 3.959657 5.995465 48 H 4.625065 3.491300 4.912413 3.377648 5.304852 6 7 8 9 10 6 N 0.000000 7 N 2.271340 0.000000 8 N 4.469035 6.476857 0.000000 9 N 9.230656 11.328473 7.657118 0.000000 10 C 1.324797 1.363697 5.769626 10.007089 0.000000 11 C 2.214855 1.323900 5.714486 11.406049 2.093791 12 C 2.446590 3.619073 3.404994 10.104076 3.487298 13 C 3.325134 4.453258 3.003960 10.071612 4.325858 14 C 4.635224 5.943718 2.489699 10.087446 5.763981 15 C 5.778019 6.997007 3.190344 10.401986 6.835040 16 C 4.730806 6.467780 1.305192 8.920212 6.009679 17 C 6.054667 8.076493 2.313575 7.780622 7.372653 18 C 5.270956 7.410819 1.386163 6.881969 6.580162 19 C 8.294428 10.450254 6.510282 1.163848 9.155424 20 C 5.661799 7.912239 2.472444 5.408136 6.887272 21 C 6.580220 8.841835 3.746693 4.842787 7.759055 22 C 7.308236 9.567429 4.894375 3.517672 8.379267 23 C 7.235242 9.456357 5.109742 2.596439 8.215087 24 C 6.405325 8.588199 4.265978 3.520295 7.390076 25 C 5.567898 7.779318 2.881768 4.845959 6.686683 26 C 4.073279 4.437700 4.467304 11.419671 4.716442 27 C 4.457903 4.559470 5.233711 11.602992 4.855328 28 C 5.551912 5.152510 6.584036 12.924352 5.717082 29 C 6.245475 5.614671 7.255916 14.010549 6.392821 30 C 5.978349 5.511818 6.729715 13.870146 6.287661 31 C 4.960515 4.942949 5.399919 12.640616 5.498700 32 H 2.103185 2.154510 6.385894 9.708760 1.081366 33 H 3.243960 2.149314 6.215403 12.352859 3.152978 34 H 3.226778 5.025588 1.977740 8.214696 4.371661 35 H 5.113194 6.179385 3.329361 10.980590 6.180312 36 H 6.922071 8.961593 3.356447 7.733651 8.222553 37 H 6.947806 9.162149 4.086940 5.645169 8.149552 38 H 8.139766 10.377872 5.852560 3.498073 9.177979 39 H 6.662147 8.734421 4.904223 3.503268 7.528730 40 H 5.152116 7.261903 2.533515 5.658757 6.250670 41 H 4.245211 4.615258 4.985170 10.805583 4.653000 42 H 7.194604 6.344191 8.328690 15.014468 7.221755 43 H 6.771434 6.179630 7.484737 14.776534 7.053395 44 H 3.274326 3.973106 4.115421 11.034223 4.132455 45 H 2.526337 4.194863 2.789870 9.278791 3.756030 46 H 5.678404 7.026419 3.017119 9.684169 6.719496 47 H 6.671246 7.982446 3.476594 10.566572 7.790085 48 H 6.132501 7.020052 4.200097 11.371161 7.050535 11 12 13 14 15 11 C 0.000000 12 C 2.540244 0.000000 13 C 3.420536 1.563305 0.000000 14 C 4.841047 2.561553 1.576865 0.000000 15 C 5.952100 3.944142 2.581081 1.542947 0.000000 16 C 5.491336 2.991020 2.543150 1.510720 2.493600 17 C 7.256954 4.823659 4.854503 3.934726 4.695983 18 C 6.722805 4.423801 4.310777 3.690204 4.370733 19 C 10.442094 9.025193 8.986374 8.955017 9.299839 20 C 7.439947 5.407577 5.326772 4.955312 5.504009 21 C 8.433565 6.458792 6.578464 6.173392 6.797772 22 C 9.315992 7.541247 7.647837 7.373774 7.915572 23 C 9.320199 7.732350 7.683387 7.574844 7.967855 24 C 8.428750 6.878538 6.644165 6.623882 6.902119 25 C 7.448567 5.675887 5.385303 5.258853 5.589869 26 C 3.363773 2.532840 1.531957 2.554442 3.019383 27 C 3.789410 3.605160 2.546275 3.643013 3.688570 28 C 4.461569 4.747818 3.822890 4.791424 4.681194 29 C 4.772834 5.108309 4.368355 5.147580 5.120867 30 C 4.436084 4.416100 3.863289 4.443510 4.660255 31 C 3.735069 3.127960 2.571999 3.144312 3.637708 32 H 3.137283 4.473869 5.250837 6.665504 7.684163 33 H 1.080607 2.877602 3.627109 4.924578 5.982389 34 H 4.392450 2.663390 1.936250 2.509972 3.117928 35 H 4.956775 2.754662 2.175583 1.092834 2.158889 36 H 8.172304 5.780900 5.912815 4.970488 5.694275 37 H 8.675568 6.613574 6.870726 6.340580 7.075119 38 H 10.153234 8.404137 8.610420 8.305129 8.893596 39 H 8.675685 7.330700 6.981398 7.097399 7.242910 40 H 6.897023 5.182256 4.664709 4.633367 4.819842 41 H 4.067601 3.846611 2.740189 3.885838 3.844053 42 H 5.604491 6.156019 5.451831 6.197944 6.083749 43 H 5.079075 5.093620 4.710077 5.115275 5.369978 44 H 2.736274 1.090827 2.193587 2.832276 4.250372 45 H 3.309796 1.090313 2.185080 2.740537 4.196305 46 H 6.131349 4.249500 2.803100 2.177366 1.091985 47 H 6.901791 4.735828 3.531867 2.179060 1.093220 48 H 5.943554 4.267491 2.847889 2.182736 1.092346 16 17 18 19 20 16 C 0.000000 17 C 2.447027 0.000000 18 C 2.240252 1.373114 0.000000 19 C 7.765673 6.630723 5.718133 0.000000 20 C 3.609638 2.541944 1.473938 4.244293 0.000000 21 C 4.741117 3.037335 2.510102 3.727754 1.406336 22 C 5.999346 4.417915 3.784723 2.459279 2.431138 23 C 6.349580 5.223285 4.285554 1.432593 2.811702 24 C 5.560110 4.956790 3.775366 2.460242 2.430857 25 C 4.173408 3.774218 2.495146 3.729665 1.405578 26 C 3.890356 6.287690 5.802702 10.362277 6.815671 27 C 4.904111 7.286997 6.609755 10.610269 7.433399 28 C 6.159042 8.578901 7.963097 11.951560 8.815302 29 C 6.608881 9.034547 8.606408 12.998052 9.609467 30 C 5.899605 8.256889 8.010698 12.807131 9.148694 31 C 4.555703 6.893622 6.654537 11.557580 7.814978 32 H 6.791323 7.967531 7.087182 8.949955 7.184114 33 H 5.778656 7.677828 7.276603 11.359560 8.140407 34 H 2.478434 4.245488 3.230392 7.153170 3.835265 35 H 2.122653 4.276968 4.346366 9.834479 5.719786 36 H 3.505544 1.079723 2.214782 6.623745 2.943623 37 H 4.848914 2.748798 2.735081 4.592072 2.164977 38 H 6.887423 5.080370 4.657900 2.679535 3.413877 39 H 6.199768 5.895471 4.644181 2.681610 3.413410 40 H 3.792963 4.045350 2.695301 4.602276 2.154086 41 H 4.926707 7.193202 6.340369 9.856084 6.978215 42 H 7.672537 10.100248 9.682314 14.017368 10.679768 43 H 6.540373 8.810588 8.706051 13.695285 9.918928 44 H 3.406281 5.177416 5.046356 9.939106 6.170354 45 H 2.570209 3.958113 3.573447 8.186236 4.523258 46 H 2.783815 4.830528 4.222737 8.619380 5.120621 47 H 2.697299 4.495850 4.406439 9.455986 5.593618 48 H 3.447780 5.727754 5.428265 10.284554 6.555102 21 22 23 24 25 21 C 0.000000 22 C 1.387848 0.000000 23 C 2.418296 1.405874 0.000000 24 C 2.793282 2.430052 1.404756 0.000000 25 C 2.418600 2.794246 2.418905 1.389058 0.000000 26 C 8.094321 9.139949 9.097764 7.982737 6.767453 27 C 8.771021 9.684475 9.443644 8.215961 7.125360 28 C 10.156054 11.071106 10.807675 9.558845 8.491010 29 C 10.913622 11.928218 11.791585 10.597551 9.448537 30 C 10.387276 11.500914 11.526649 10.427044 9.190099 31 C 9.028622 10.164733 10.249947 9.201583 7.934162 32 H 7.963778 8.417453 8.150532 7.381189 6.867859 33 H 9.161139 10.127320 10.188243 9.279747 8.220596 34 H 5.168412 6.059351 5.901110 4.774732 3.586617 35 H 6.826856 8.099296 8.430923 7.567569 6.189141 36 H 2.936971 4.260845 5.288520 5.297915 4.299073 37 H 1.084711 2.134910 3.395383 3.877748 3.406788 38 H 2.149526 1.084372 2.160406 3.412102 3.878589 39 H 3.877722 3.412383 2.159482 1.084446 2.150216 40 H 3.400144 3.877581 3.400691 2.144637 1.083350 41 H 8.333375 9.132524 8.760287 7.480906 6.491536 42 H 11.990783 12.994918 12.830090 11.615757 10.487956 43 H 11.110772 12.276691 12.386054 11.332735 10.063088 44 H 7.143949 8.304617 8.616972 7.830225 6.589952 45 H 5.473646 6.576834 6.874727 6.144673 4.949730 46 H 6.480033 7.469074 7.350739 6.189244 4.957562 47 H 6.793392 7.950950 8.109655 7.141479 5.828136 48 H 7.863070 8.969106 8.974327 7.858518 6.573401 26 27 28 29 30 26 C 0.000000 27 C 1.399407 0.000000 28 C 2.415139 1.389361 0.000000 29 C 2.836476 2.436366 1.389055 0.000000 30 C 2.452696 2.794377 2.387535 1.394450 0.000000 31 C 1.399227 2.384325 2.726436 2.399827 1.387931 32 H 5.687013 5.690991 6.528487 7.293504 7.291374 33 H 3.209274 3.724167 4.142762 4.149882 3.682848 34 H 3.211550 3.626973 5.015130 5.901810 5.659139 35 H 2.776806 4.057106 5.015541 5.073978 4.119441 36 H 7.340559 8.362085 9.648495 10.072936 9.250429 37 H 8.396689 9.213298 10.584377 11.228334 10.578256 38 H 10.118778 10.708762 12.097484 12.924973 12.451446 39 H 8.203518 8.253125 9.543812 10.675267 10.645894 40 H 5.946169 6.188109 7.531886 8.539000 8.372676 41 H 2.151420 1.081713 2.148676 3.409571 3.875959 42 H 3.920026 3.411528 2.150088 1.083790 2.168382 43 H 3.418646 3.877871 3.385904 2.168456 1.084088 44 H 2.748290 4.000402 4.940039 4.998020 4.061755 45 H 3.475622 4.511028 5.737332 6.159231 5.448971 46 H 3.342212 3.676390 4.757197 5.462452 5.243474 47 H 4.029437 4.751204 5.664107 5.986243 5.430713 48 H 2.689097 3.217431 3.954321 4.262812 3.872736 31 32 33 34 35 31 C 0.000000 32 H 6.537444 0.000000 33 H 3.176535 4.167157 0.000000 34 H 4.454858 5.000627 4.977360 0.000000 35 H 2.847462 7.156236 4.838412 3.508995 0.000000 36 H 7.889886 8.767663 8.598247 5.286116 5.220359 37 H 9.197722 8.419690 9.338708 5.699341 6.841406 38 H 11.099665 9.173650 10.968069 7.083182 8.968404 39 H 9.495923 7.432540 9.551284 5.051922 8.103825 40 H 7.174964 6.499478 7.631012 2.795713 5.646840 41 H 3.373223 5.347318 4.268520 3.188055 4.539310 42 H 3.394469 8.080279 4.914683 6.954921 6.080922 43 H 2.138121 8.077893 4.186756 6.579277 4.589081 44 H 2.815889 5.169666 2.700116 3.650125 2.582278 45 H 4.117529 4.606313 3.800457 2.563619 3.028897 46 H 4.265668 7.462506 6.312793 2.698613 3.066430 47 H 4.451105 8.635515 6.902333 3.928945 2.519443 48 H 3.087651 7.944250 5.814286 3.787401 2.478582 36 37 38 39 40 36 H 0.000000 37 H 2.315732 0.000000 38 H 4.720280 2.459227 0.000000 39 H 6.311856 4.962151 4.307511 0.000000 40 H 4.771587 4.303621 4.961932 2.474067 0.000000 41 H 8.269726 8.885952 10.178562 7.415924 5.509089 42 H 11.134552 12.310942 13.996937 11.652908 9.558457 43 H 9.754565 11.218404 13.195745 11.604399 9.287988 44 H 6.068504 7.158962 9.114601 8.340217 6.141430 45 H 4.863609 5.578306 7.397730 6.710190 4.628873 46 H 5.840979 6.914943 8.493612 6.413815 4.080105 47 H 5.385956 6.979358 8.879108 7.559754 5.174464 48 H 6.722332 8.141094 9.957210 8.124234 5.738808 41 42 43 44 45 41 H 0.000000 42 H 4.293074 0.000000 43 H 4.959559 2.529397 0.000000 44 H 4.487212 5.997996 4.538336 0.000000 45 H 4.592234 7.218033 6.095295 1.771955 0.000000 46 H 3.522102 6.416142 6.075510 4.788832 4.429507 47 H 4.923106 6.899522 6.007782 4.935666 4.840393 48 H 3.581865 5.158414 4.566033 4.439101 4.755971 46 47 48 46 H 0.000000 47 H 1.775303 0.000000 48 H 1.773692 1.770751 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275609 0.0713018 0.0647605 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3153556512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.000375 -0.000067 0.000027 Rot= 1.000000 0.000001 0.000004 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3663 3449. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2731 2664. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486060 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002567 -0.000000226 2 9 0.000001709 -0.000000940 0.000003408 3 9 -0.000001752 0.000001194 0.000000945 4 8 0.000000283 -0.000000343 -0.000004833 5 7 0.000000701 -0.000003010 0.000000641 6 7 0.000001560 -0.000000758 0.000002404 7 7 -0.000003537 -0.000000529 -0.000000209 8 7 -0.000002642 0.000002657 -0.000000127 9 7 -0.000003673 -0.000000306 -0.000002769 10 6 -0.000003949 -0.000001612 -0.000002538 11 6 0.000004411 0.000003334 0.000003857 12 6 0.000002439 -0.000000306 -0.000001763 13 6 0.000003688 -0.000001512 0.000000346 14 6 0.000003034 0.000002127 0.000001311 15 6 -0.000001662 0.000002108 0.000000364 16 6 0.000001547 -0.000003827 -0.000000611 17 6 -0.000001231 -0.000002415 -0.000000420 18 6 0.000000064 0.000000902 -0.000000789 19 6 0.000004129 -0.000001950 0.000002288 20 6 -0.000000054 -0.000000520 0.000001526 21 6 0.000001725 -0.000001318 0.000000121 22 6 -0.000001310 0.000000020 -0.000004066 23 6 -0.000001216 -0.000001039 -0.000000255 24 6 -0.000003756 0.000001223 -0.000001062 25 6 0.000001017 -0.000002173 0.000000235 26 6 -0.000002504 0.000004162 -0.000000265 27 6 0.000001730 -0.000000267 -0.000001426 28 6 0.000001040 0.000000015 -0.000000617 29 6 0.000000470 0.000001492 0.000000432 30 6 0.000001893 -0.000000350 0.000000706 31 6 0.000000722 -0.000000637 -0.000000121 32 1 0.000000518 0.000000046 0.000000525 33 1 0.000000648 0.000000981 -0.000001137 34 1 0.000001525 -0.000002802 0.000009388 35 1 -0.000002415 0.000001997 -0.000001290 36 1 0.000000102 -0.000001420 0.000000774 37 1 -0.000001467 0.000000485 0.000000174 38 1 -0.000000660 -0.000001037 0.000001160 39 1 0.000001105 -0.000001409 -0.000000859 40 1 0.000000209 0.000000021 -0.000001256 41 1 -0.000000587 0.000001641 -0.000000223 42 1 0.000000453 0.000001061 -0.000000205 43 1 -0.000000742 0.000001366 0.000000226 44 1 -0.000002303 0.000001535 -0.000001879 45 1 -0.000001469 -0.000000145 0.000000963 46 1 0.000000945 0.000000237 0.000000453 47 1 -0.000001114 -0.000001090 -0.000000418 48 1 0.000000329 0.000000543 -0.000002882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009388 RMS 0.000001932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010987 RMS 0.000001724 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -5.29D-09 DEPred=-7.59D-09 R= 6.97D-01 Trust test= 6.97D-01 RLast= 7.02D-04 DXMaxT set to 9.16D-02 ITU= 0 0 0 0 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00228 0.00251 0.00357 0.00643 0.00805 Eigenvalues --- 0.00905 0.01086 0.01219 0.01520 0.01557 Eigenvalues --- 0.01738 0.01813 0.01867 0.02017 0.02020 Eigenvalues --- 0.02084 0.02093 0.02113 0.02124 0.02129 Eigenvalues --- 0.02131 0.02160 0.02161 0.02162 0.02168 Eigenvalues --- 0.02188 0.02194 0.02209 0.02220 0.02226 Eigenvalues --- 0.02288 0.02392 0.02443 0.02483 0.02982 Eigenvalues --- 0.04228 0.04387 0.04663 0.05092 0.05364 Eigenvalues --- 0.05518 0.05553 0.05877 0.06422 0.06705 Eigenvalues --- 0.07360 0.08096 0.08219 0.09727 0.12674 Eigenvalues --- 0.15328 0.15872 0.15972 0.15994 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16016 0.16095 0.16840 0.17630 Eigenvalues --- 0.18484 0.19059 0.20239 0.21984 0.22114 Eigenvalues --- 0.22261 0.22812 0.23033 0.23064 0.23581 Eigenvalues --- 0.23897 0.24241 0.24296 0.24708 0.24958 Eigenvalues --- 0.24999 0.25016 0.25076 0.25157 0.25783 Eigenvalues --- 0.26570 0.28121 0.28691 0.28968 0.29986 Eigenvalues --- 0.30468 0.32120 0.33037 0.34324 0.34394 Eigenvalues --- 0.34481 0.34748 0.34828 0.35034 0.35259 Eigenvalues --- 0.35328 0.35370 0.35385 0.35423 0.35471 Eigenvalues --- 0.35518 0.35700 0.35812 0.35950 0.36048 Eigenvalues --- 0.37359 0.38222 0.40564 0.41164 0.41855 Eigenvalues --- 0.42423 0.42779 0.44783 0.44934 0.45614 Eigenvalues --- 0.45697 0.46020 0.46219 0.46425 0.47033 Eigenvalues --- 0.47447 0.47872 0.48505 0.49596 0.50676 Eigenvalues --- 0.51629 0.51717 0.53011 0.53955 0.58421 Eigenvalues --- 0.62273 0.63321 1.25487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.38209234D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.73659 0.21802 0.02186 0.01041 0.01311 Iteration 1 RMS(Cart)= 0.00008604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31580 0.00000 0.00000 0.00001 0.00000 3.31580 R2 3.26468 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57977 0.00000 0.00000 0.00000 0.00000 2.57977 R4 2.55238 0.00000 -0.00001 0.00000 0.00000 2.55238 R5 2.66760 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84600 0.00001 0.00000 0.00001 0.00001 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55538 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50181 -0.00001 0.00000 -0.00001 -0.00001 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04205 0.00000 0.00000 0.00001 0.00000 2.04206 R18 2.95422 0.00000 0.00000 -0.00001 -0.00001 2.95421 R19 2.06136 0.00000 0.00000 0.00001 0.00001 2.06137 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97984 0.00000 0.00000 0.00000 0.00000 2.97984 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06516 0.00000 0.00000 0.00001 0.00001 2.06516 R26 2.06355 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00001 0.00001 2.06589 R28 2.06423 0.00000 0.00000 0.00001 0.00001 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00001 0.00000 2.70721 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00001 0.00000 2.04981 R37 2.65672 0.00000 0.00000 0.00000 0.00000 2.65672 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65460 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04723 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64416 -0.00001 0.00000 0.00000 -0.00001 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86589 0.00000 0.00001 -0.00001 0.00000 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A5 2.26570 0.00000 0.00000 0.00000 0.00000 2.26570 A6 1.78604 0.00000 0.00000 -0.00001 -0.00001 1.78603 A7 1.78614 0.00000 0.00000 -0.00001 -0.00001 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96621 A9 2.01239 0.00000 0.00000 0.00001 0.00001 2.01240 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14942 0.00000 0.00000 -0.00001 -0.00001 2.14941 A12 1.93074 0.00000 0.00000 0.00000 0.00000 1.93075 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20663 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97695 0.00000 0.00000 0.00001 0.00000 1.97695 A16 1.89752 0.00000 0.00001 -0.00001 0.00000 1.89752 A17 1.85444 0.00000 0.00000 0.00000 0.00001 1.85445 A18 1.92346 0.00000 0.00000 -0.00001 -0.00001 1.92344 A19 1.91236 0.00000 0.00000 0.00001 0.00000 1.91236 A20 1.89651 0.00000 -0.00001 0.00001 0.00000 1.89651 A21 1.91912 0.00000 0.00000 0.00002 0.00002 1.91914 A22 1.92330 0.00000 0.00001 0.00000 0.00000 1.92330 A23 1.86785 0.00000 0.00002 0.00001 0.00002 1.86787 A24 1.90799 0.00000 0.00000 -0.00001 -0.00001 1.90798 A25 1.91681 0.00000 -0.00001 0.00000 -0.00002 1.91679 A26 1.92854 0.00000 -0.00001 0.00000 -0.00001 1.92853 A27 1.94856 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93539 0.00000 0.00000 0.00001 0.00001 1.93539 A29 1.88110 0.00000 0.00001 -0.00001 0.00000 1.88109 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91089 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92469 0.00000 0.00000 -0.00001 -0.00001 1.92468 A34 1.92575 0.00000 0.00000 0.00001 0.00001 1.92576 A35 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89517 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 -0.00001 0.00000 1.97968 A40 2.13663 0.00000 0.00001 -0.00001 0.00000 2.13663 A41 2.16653 0.00000 -0.00001 0.00002 0.00001 2.16654 A42 1.93153 0.00000 0.00000 -0.00001 -0.00001 1.93152 A43 2.10511 0.00000 0.00000 0.00001 0.00001 2.10512 A44 2.24627 0.00000 0.00000 0.00000 0.00000 2.24626 A45 1.98893 0.00000 0.00000 0.00000 0.00000 1.98893 A46 2.08760 0.00000 0.00000 0.00000 0.00000 2.08760 A47 2.20656 0.00000 0.00000 0.00000 0.00000 2.20656 A48 2.11612 0.00000 0.00000 0.00000 0.00000 2.11612 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07103 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11067 0.00000 0.00000 0.00000 0.00000 2.11067 A52 2.09715 0.00000 0.00000 0.00000 0.00000 2.09715 A53 2.07521 0.00000 0.00000 0.00000 0.00000 2.07522 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09883 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09114 0.00000 0.00000 0.00000 0.00000 2.09114 A66 2.10370 0.00001 0.00001 0.00001 0.00002 2.10372 A67 2.13996 -0.00001 -0.00001 -0.00001 -0.00002 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06973 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08159 -0.00001 -0.00001 0.00000 -0.00001 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00001 2.04989 A83 2.15171 0.00000 0.00000 0.00000 0.00000 2.15171 A84 3.14030 0.00000 -0.00002 0.00002 0.00000 3.14030 A85 3.14335 0.00000 0.00004 -0.00001 0.00002 3.14337 D1 0.00046 0.00000 -0.00003 -0.00001 -0.00004 0.00043 D2 3.11519 0.00000 0.00000 -0.00001 -0.00001 3.11518 D3 0.00637 0.00000 0.00002 0.00001 0.00004 0.00640 D4 -3.11209 0.00000 0.00001 0.00002 0.00003 -3.11207 D5 1.23349 0.00000 0.00001 -0.00011 -0.00010 1.23339 D6 -0.87089 0.00000 0.00000 -0.00010 -0.00010 -0.87099 D7 -2.96852 0.00000 0.00000 -0.00010 -0.00010 -2.96862 D8 0.00133 0.00000 0.00000 -0.00001 -0.00001 0.00131 D9 3.11982 0.00000 0.00001 -0.00001 0.00000 3.11982 D10 -0.00257 0.00000 0.00000 0.00000 0.00001 -0.00256 D11 -3.13551 0.00000 -0.00001 0.00000 -0.00001 -3.13552 D12 -3.11832 0.00000 -0.00001 0.00000 -0.00001 -3.11833 D13 0.03192 0.00000 -0.00002 -0.00001 -0.00002 0.03190 D14 -1.56262 0.00000 -0.00003 0.00009 0.00006 -1.56256 D15 2.57609 0.00000 -0.00003 0.00011 0.00008 2.57617 D16 0.53775 0.00000 -0.00003 0.00011 0.00008 0.53782 D17 1.55060 0.00000 -0.00002 0.00010 0.00008 1.55069 D18 -0.59386 0.00000 -0.00002 0.00012 0.00010 -0.59377 D19 -2.63221 0.00000 -0.00002 0.00011 0.00010 -2.63212 D20 0.00029 0.00000 0.00000 0.00001 0.00002 0.00031 D21 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D22 -0.00177 0.00000 0.00000 -0.00001 -0.00001 -0.00178 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D25 3.13510 0.00000 0.00001 0.00001 0.00002 3.13512 D26 -0.00719 0.00000 0.00002 0.00000 0.00003 -0.00717 D27 -3.12138 0.00000 -0.00001 0.00000 0.00000 -3.12139 D28 0.01241 0.00000 0.00000 0.00001 0.00000 0.01242 D29 3.14061 0.00000 -0.00001 -0.00001 -0.00002 3.14060 D30 0.90986 0.00000 0.00001 -0.00001 0.00000 0.90986 D31 3.02345 0.00000 0.00002 -0.00001 0.00001 3.02346 D32 -1.14112 0.00000 0.00000 -0.00002 -0.00002 -1.14114 D33 3.03992 0.00000 0.00002 -0.00003 -0.00001 3.03991 D34 -1.12967 0.00000 0.00003 -0.00003 0.00000 -1.12968 D35 0.98894 0.00000 0.00001 -0.00004 -0.00004 0.98891 D36 -1.15727 0.00000 0.00001 -0.00002 -0.00001 -1.15728 D37 0.95632 0.00000 0.00002 -0.00002 0.00000 0.95632 D38 3.07494 0.00000 -0.00001 -0.00003 -0.00004 3.07490 D39 -1.05219 0.00000 0.00001 0.00001 0.00001 -1.05218 D40 1.08379 0.00000 0.00001 0.00001 0.00002 1.08381 D41 -3.13625 0.00000 0.00001 0.00002 0.00002 -3.13623 D42 3.11994 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02727 0.00000 0.00000 0.00000 0.00000 -1.02727 D44 1.03588 0.00000 0.00000 0.00001 0.00001 1.03589 D45 1.00844 0.00000 0.00002 0.00001 0.00003 1.00847 D46 -3.13877 0.00000 0.00002 0.00002 0.00004 -3.13873 D47 -1.07562 0.00000 0.00003 0.00002 0.00005 -1.07557 D48 -0.01454 0.00000 0.00001 -0.00001 0.00000 -0.01454 D49 -3.14126 0.00000 0.00000 -0.00002 -0.00001 -3.14127 D50 2.06812 0.00000 0.00001 0.00001 0.00002 2.06814 D51 -1.05859 0.00000 0.00001 0.00000 0.00001 -1.05858 D52 -2.10882 0.00000 0.00000 -0.00001 -0.00002 -2.10883 D53 1.04765 0.00000 -0.00001 -0.00002 -0.00002 1.04763 D54 1.00683 0.00000 0.00002 -0.00001 0.00001 1.00684 D55 3.10217 0.00000 0.00002 -0.00001 0.00001 3.10218 D56 -1.09060 0.00000 0.00002 0.00000 0.00002 -1.09058 D57 -1.14314 0.00000 0.00002 -0.00002 0.00001 -1.14313 D58 0.95220 0.00000 0.00002 -0.00002 0.00000 0.95220 D59 3.04262 0.00000 0.00003 -0.00001 0.00001 3.04263 D60 3.08049 0.00000 0.00003 -0.00002 0.00001 3.08050 D61 -1.10736 0.00000 0.00003 -0.00003 0.00000 -1.10735 D62 0.98306 0.00000 0.00003 -0.00002 0.00001 0.98307 D63 2.35658 0.00000 -0.00006 0.00004 -0.00002 2.35656 D64 -0.81480 0.00000 -0.00003 0.00004 0.00001 -0.81479 D65 -1.76887 0.00000 -0.00006 0.00004 -0.00002 -1.76889 D66 1.34294 0.00000 -0.00003 0.00005 0.00001 1.34295 D67 0.29747 0.00000 -0.00007 0.00005 -0.00002 0.29744 D68 -2.87391 0.00000 -0.00004 0.00005 0.00001 -2.87390 D69 -0.01179 0.00000 -0.00002 -0.00001 -0.00003 -0.01182 D70 -3.13892 0.00000 -0.00001 0.00000 -0.00001 -3.13892 D71 3.10429 0.00000 0.00000 -0.00002 -0.00002 3.10427 D72 -0.02283 0.00000 0.00000 0.00000 0.00000 -0.02283 D73 2.87730 0.00000 0.00003 -0.00012 -0.00008 2.87721 D74 -0.26726 0.00000 0.00003 -0.00012 -0.00009 -0.26735 D75 -0.27950 0.00000 0.00002 -0.00013 -0.00011 -0.27961 D76 2.85912 0.00000 0.00002 -0.00014 -0.00011 2.85901 D77 3.12801 0.00000 0.00000 -0.00001 -0.00001 3.12800 D78 -0.03257 0.00000 0.00000 -0.00001 -0.00002 -0.03259 D79 -0.01065 0.00000 0.00000 0.00000 -0.00001 -0.01066 D80 3.11195 0.00000 0.00000 -0.00001 -0.00001 3.11194 D81 -3.13103 0.00000 0.00000 0.00001 0.00001 -3.13102 D82 0.00272 0.00000 0.00000 0.00001 0.00001 0.00273 D83 0.00767 0.00000 0.00000 0.00000 0.00001 0.00768 D84 3.14142 0.00000 0.00000 0.00000 0.00001 3.14142 D85 0.00611 0.00000 0.00000 0.00000 0.00000 0.00611 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11673 0.00000 0.00000 0.00001 0.00001 -3.11672 D88 0.01553 0.00000 0.00000 0.00001 0.00001 0.01554 D89 3.14033 0.00000 0.00000 0.00000 0.00001 3.14034 D90 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D91 0.00803 0.00000 0.00000 0.00000 0.00001 0.00803 D92 -3.13074 0.00000 0.00000 0.00000 0.00000 -3.13074 D93 3.13993 0.00000 0.00000 0.00000 -0.00001 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D96 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13845 0.00000 0.00000 0.00000 -0.00001 3.13845 D100 0.00474 0.00000 0.00000 -0.00001 -0.00001 0.00474 D101 -3.12829 0.00000 0.00000 0.00000 -0.00001 -3.12830 D102 0.01065 0.00000 -0.00001 0.00000 -0.00001 0.01064 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.13820 0.00000 0.00000 0.00000 0.00000 3.13819 D105 -0.01164 0.00000 0.00001 0.00001 0.00002 -0.01162 D106 3.12815 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13887 0.00000 0.00000 0.00001 0.00001 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 -0.00001 0.00092 D109 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D111 0.00307 0.00000 0.00001 0.00000 0.00001 0.00308 D112 -3.13881 0.00000 0.00000 0.00001 0.00001 -3.13880 D113 -3.14149 0.00000 0.00000 0.00000 -0.00001 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 -0.00001 -0.00001 0.00038 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00001 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00001 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13939 0.00000 0.00000 -0.00001 -0.00001 3.13937 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00313 0.00000 0.00000 -0.00001 -0.00001 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-1.764175D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976769 7.972039 6.697060 2 9 0 -2.016938 10.811552 2.783724 3 9 0 2.367105 9.375050 -0.102706 4 8 0 1.104935 8.434601 4.445362 5 7 0 1.123551 11.229193 5.090295 6 7 0 2.131865 10.952027 5.962167 7 7 0 2.710150 12.671484 4.595394 8 7 0 -0.486139 7.370488 6.501466 9 7 0 3.756466 4.178250 12.018832 10 6 0 3.052557 11.841836 5.622095 11 6 0 1.492306 12.253218 4.287811 12 6 0 -0.101669 10.449455 5.099303 13 6 0 -0.045976 9.200712 4.160446 14 6 0 -1.344562 8.331340 4.371092 15 6 0 -1.359557 7.097175 3.445188 16 6 0 -1.466025 7.884101 5.808972 17 6 0 -2.189133 7.268292 8.064159 18 6 0 -0.867216 7.020491 7.787439 19 6 0 2.976410 4.663197 11.304075 20 6 0 0.121788 6.424058 8.703206 21 6 0 -0.119354 6.345417 10.086478 22 6 0 0.809494 5.768009 10.940856 23 6 0 2.014225 5.258635 10.425451 24 6 0 2.270179 5.339830 9.046598 25 6 0 1.332109 5.916613 8.199944 26 6 0 0.066111 9.652613 2.700955 27 6 0 1.181153 9.301631 1.931645 28 6 0 1.278851 9.730787 0.613841 29 6 0 0.301606 10.509634 0.007324 30 6 0 -0.815262 10.867988 0.761431 31 6 0 -0.909920 10.437899 2.077644 32 1 0 4.001682 11.898892 6.137129 33 1 0 0.851291 12.655660 3.516542 34 1 0 0.959354 8.016192 5.316002 35 1 0 -2.207896 8.958554 4.135398 36 1 0 -2.739693 7.061127 8.969571 37 1 0 -1.033014 6.754210 10.504471 38 1 0 0.614293 5.715486 12.006221 39 1 0 3.199453 4.948865 8.647070 40 1 0 1.528646 5.971641 7.135991 41 1 0 1.965334 8.698103 2.368583 42 1 0 0.415240 10.824533 -1.023467 43 1 0 -1.611436 11.473660 0.343678 44 1 0 -0.931436 11.097928 4.814909 45 1 0 -0.249515 10.125325 6.129773 46 1 0 -0.472582 6.483985 3.617547 47 1 0 -2.247777 6.489282 3.636681 48 1 0 -1.373648 7.401951 2.396312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929331 0.000000 3 F 8.761407 5.441953 0.000000 4 O 4.684487 4.261106 4.812737 0.000000 5 N 5.477533 3.918848 5.652569 2.868106 0.000000 6 N 5.959743 5.228269 6.270956 3.113313 1.361499 7 N 7.670908 5.393223 5.749461 4.533255 2.200551 8 N 2.569700 5.292057 7.468223 2.809166 4.412721 9 N 9.383525 12.752259 13.261551 9.083203 10.229988 10 C 7.244560 5.900645 6.271222 4.097216 2.092655 11 C 6.641205 4.081112 5.322196 3.841447 1.352253 12 C 4.117841 3.026760 5.857482 2.437862 1.452321 13 C 4.066152 2.893935 4.901818 1.411630 2.519354 14 C 2.864145 3.020476 5.905986 2.452797 3.873808 15 C 3.735697 3.829658 5.627102 2.977042 5.093700 16 C 1.754646 4.245657 7.201649 2.961810 4.290925 17 C 1.727597 6.361394 9.586210 5.030592 5.958731 18 C 2.558238 6.382098 8.846422 4.130202 5.380605 19 C 8.222734 11.633236 12.356677 8.047848 9.228026 20 C 4.002740 7.672322 9.554784 4.810207 6.094750 21 C 4.722168 8.767976 10.916988 6.138873 7.096332 22 C 6.099453 9.998242 11.721653 7.027762 8.009508 23 C 6.795107 10.270402 11.309796 6.831913 8.056349 24 C 6.322920 9.356426 10.000108 5.666284 7.186911 25 C 5.004984 8.031935 9.053508 4.526451 6.159296 26 C 5.296442 2.385180 3.637600 2.367628 3.051676 27 C 6.462608 3.637813 2.355941 2.660136 3.700795 28 C 7.629485 4.091292 1.350661 4.048567 4.723132 29 C 7.870178 3.629765 2.359168 4.964603 5.199034 30 C 6.949124 2.353057 3.619815 4.814549 4.756946 31 C 5.629506 1.365158 4.077066 3.698504 3.719841 32 H 8.026984 6.975057 6.926555 4.822295 3.134963 33 H 6.834182 3.487764 5.114592 4.329478 2.141409 34 H 4.171611 4.804663 5.761133 0.976869 3.225101 35 H 2.850700 2.301541 6.250250 3.368301 4.143208 36 H 2.459730 7.269991 10.664888 6.093937 6.880858 37 H 4.444960 8.777247 11.442981 6.641336 7.347758 38 H 6.795215 10.860374 12.770704 8.049901 8.859478 39 H 7.147576 9.795951 9.840859 5.847368 7.510163 40 H 4.949042 7.412026 8.042695 3.672218 5.656043 41 H 6.609635 4.527417 2.593636 2.263346 3.810871 42 H 8.902190 4.517782 2.599727 6.007957 6.167944 43 H 7.381798 2.560594 4.520201 5.782592 5.483639 44 H 4.182949 2.320784 6.166978 3.372934 2.077508 45 H 3.520848 3.845872 6.800986 2.744143 2.045568 46 H 4.238945 4.669918 5.501124 2.641731 5.218585 47 H 3.477918 4.411671 6.603621 3.959660 5.995465 48 H 4.625087 3.491316 4.912377 3.377624 5.304840 6 7 8 9 10 6 N 0.000000 7 N 2.271346 0.000000 8 N 4.469028 6.476876 0.000000 9 N 9.230741 11.328602 7.657115 0.000000 10 C 1.324795 1.363698 5.769629 10.007212 0.000000 11 C 2.214859 1.323895 5.714504 11.406147 2.093783 12 C 2.446587 3.619069 3.404984 10.104113 3.487288 13 C 3.325100 4.453276 3.003970 10.071639 4.325836 14 C 4.635199 5.943724 2.489703 10.087446 5.763961 15 C 5.777984 6.997029 3.190359 10.401980 6.835019 16 C 4.730798 6.467785 1.305190 8.920207 6.009673 17 C 6.054692 8.076496 2.313578 7.780613 7.372672 18 C 5.270966 7.410831 1.386162 6.881966 6.580175 19 C 8.294494 10.450356 6.510279 1.163846 9.155521 20 C 5.661820 7.912273 2.472441 5.408134 6.887305 21 C 6.580181 8.841788 3.746681 4.842787 7.759018 22 C 7.308218 9.567410 4.894363 3.517671 8.379255 23 C 7.235292 9.456437 5.109736 2.596440 8.215163 24 C 6.405435 8.588360 4.265977 3.520297 7.390225 25 C 5.568003 7.779464 2.881771 4.845959 6.686817 26 C 4.073244 4.437727 4.467321 11.419728 4.716419 27 C 4.457889 4.559529 5.233778 11.603129 4.855329 28 C 5.551905 5.152580 6.584096 12.924513 5.717094 29 C 6.245456 5.614719 7.255940 14.010668 6.392820 30 C 5.978317 5.511842 6.729697 13.870197 6.287643 31 C 4.960474 4.942962 5.399889 12.640632 5.498672 32 H 2.103183 2.154506 6.385900 9.708907 1.081367 33 H 3.243966 2.149309 6.215427 12.352953 3.152972 34 H 3.226676 5.025565 1.977804 8.214716 4.371583 35 H 5.113174 6.179371 3.329366 10.980594 6.180287 36 H 6.922114 8.961603 3.356449 7.733631 8.222587 37 H 6.947708 9.162019 4.086921 5.645173 8.149443 38 H 8.139716 10.377807 5.852548 3.498072 9.177928 39 H 6.662312 8.734663 4.904230 3.503268 7.528951 40 H 5.152279 7.262126 2.533526 5.658761 6.250870 41 H 4.245204 4.615322 4.985279 10.805764 4.653005 42 H 7.194591 6.344244 8.328717 15.014607 7.221761 43 H 6.771398 6.179643 7.484695 14.776556 7.053373 44 H 3.274340 3.973087 4.115407 11.034260 4.132451 45 H 2.526361 4.194861 2.789852 9.278826 3.756038 46 H 5.678362 7.026458 3.017128 9.684154 6.719478 47 H 6.671225 7.982468 3.476619 10.566562 7.790073 48 H 6.132453 7.020067 4.200112 11.371156 7.050499 11 12 13 14 15 11 C 0.000000 12 C 2.540243 0.000000 13 C 3.420574 1.563302 0.000000 14 C 4.841062 2.561540 1.576866 0.000000 15 C 5.952136 3.944130 2.581077 1.542947 0.000000 16 C 5.491342 2.991009 2.543155 1.510720 2.493604 17 C 7.256947 4.823658 4.854518 3.934732 4.695995 18 C 6.722810 4.423791 4.310786 3.690205 4.370747 19 C 10.442171 9.025217 8.986395 8.955017 9.299837 20 C 7.439968 5.407575 5.326783 4.955312 5.504019 21 C 8.433510 6.458742 6.578445 6.173384 6.797792 22 C 9.315963 7.541212 7.647825 7.373765 7.915585 23 C 9.320258 7.732365 7.683403 7.574842 7.967854 24 C 8.428883 6.878595 6.644205 6.623884 6.902104 25 C 7.448692 5.675945 5.385347 5.258857 5.589856 26 C 3.363820 2.532821 1.531957 2.554431 3.019384 27 C 3.789486 3.605162 2.546289 3.643021 3.688583 28 C 4.461645 4.747809 3.822899 4.791417 4.681200 29 C 4.772884 5.108278 4.368354 5.147554 5.120865 30 C 4.436112 4.416053 3.863278 4.443466 4.660240 31 C 3.735092 3.127911 2.571983 3.144266 3.637690 32 H 3.137274 4.473862 5.250808 6.665481 7.684134 33 H 1.080609 2.877604 3.627170 4.924609 5.982449 34 H 4.392448 2.663362 1.936255 2.510021 3.117995 35 H 4.956767 2.754649 2.175584 1.092838 2.158888 36 H 8.172301 5.780909 5.912835 4.970497 5.694285 37 H 8.675436 6.613477 6.870682 6.340563 7.075149 38 H 10.153162 8.404081 8.610397 8.305119 8.893618 39 H 8.675889 7.330795 6.981461 7.097408 7.242885 40 H 6.897221 5.182358 4.664782 4.633375 4.819810 41 H 4.067682 3.846632 2.740212 3.885868 3.844080 42 H 5.604541 6.155988 5.451832 6.197917 6.083747 43 H 5.079086 5.093561 4.710062 5.115218 5.369956 44 H 2.736248 1.090831 2.193580 2.832253 4.250347 45 H 3.309787 1.090314 2.185082 2.740523 4.196294 46 H 6.131402 4.249486 2.803095 2.177360 1.091987 47 H 6.901822 4.735822 3.531871 2.179067 1.093223 48 H 5.943589 4.267478 2.847881 2.182742 1.092349 16 17 18 19 20 16 C 0.000000 17 C 2.447034 0.000000 18 C 2.240251 1.373114 0.000000 19 C 7.765668 6.630717 5.718131 0.000000 20 C 3.609635 2.541942 1.473937 4.244292 0.000000 21 C 4.741110 3.037343 2.510100 3.727756 1.406334 22 C 5.999338 4.417917 3.784719 2.459281 2.431134 23 C 6.349574 5.223278 4.285551 1.432594 2.811700 24 C 5.560104 4.956774 3.775361 2.460243 2.430854 25 C 4.173404 3.774204 2.495143 3.729666 1.405578 26 C 3.890353 6.287692 5.802714 10.362325 6.815694 27 C 4.904141 7.287045 6.609822 10.610394 7.433486 28 C 6.159056 8.578929 7.963153 11.951706 8.815388 29 C 6.608863 9.034527 8.606420 12.998154 9.609508 30 C 5.899554 8.256826 8.010663 12.807168 9.148681 31 C 4.555650 6.893559 6.654492 11.557585 7.814948 32 H 6.791322 7.967565 7.087206 8.950073 7.184158 33 H 5.778664 7.677808 7.276603 11.359633 8.140425 34 H 2.478494 4.245550 3.230446 7.153189 3.835304 35 H 2.122657 4.276974 4.346368 9.834483 5.719787 36 H 3.505553 1.079724 2.214781 6.623730 2.943617 37 H 4.848903 2.748820 2.735079 4.592078 2.164977 38 H 6.887417 5.080379 4.657900 2.679537 3.413875 39 H 6.199766 5.895454 4.644179 2.681610 3.413410 40 H 3.792958 4.045327 2.695297 4.602279 2.154087 41 H 4.926774 7.193299 6.340483 9.856255 6.978352 42 H 7.672517 10.100225 9.682329 14.017487 10.679815 43 H 6.540299 8.810487 8.705984 13.695293 9.918884 44 H 3.406264 5.177407 5.046341 9.939130 6.170348 45 H 2.570193 3.958106 3.573431 8.186259 4.523251 46 H 2.783810 4.830532 4.222745 8.619369 5.120624 47 H 2.697314 4.495871 4.406464 9.455984 5.593636 48 H 3.447789 5.727771 5.428281 10.284552 6.555113 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418296 1.405874 0.000000 24 C 2.793282 2.430051 1.404756 0.000000 25 C 2.418601 2.794245 2.418905 1.389056 0.000000 26 C 8.094312 9.139952 9.097803 7.982806 6.767520 27 C 8.771079 9.684549 9.443758 8.216106 7.125497 28 C 10.156109 11.071184 10.807803 9.559007 8.491155 29 C 10.913628 11.928247 11.791668 10.597671 9.448641 30 C 10.387225 11.500883 11.526670 10.427103 9.190146 31 C 9.028556 10.164683 10.249940 9.201611 7.934184 32 H 7.963754 8.417457 8.150626 7.381356 6.868005 33 H 9.161079 10.127285 10.188298 9.279878 8.220717 34 H 5.168418 6.059353 5.901130 4.774780 3.586684 35 H 6.826847 8.099288 8.430923 7.567576 6.189149 36 H 2.936988 4.260850 5.288506 5.297887 4.299047 37 H 1.084713 2.134914 3.395387 3.877750 3.406790 38 H 2.149527 1.084374 2.160407 3.412103 3.878590 39 H 3.877723 3.412383 2.159482 1.084448 2.150217 40 H 3.400145 3.877582 3.400693 2.144639 1.083352 41 H 8.333485 9.132649 8.760448 7.481097 6.491720 42 H 11.990794 12.994956 12.830187 11.615893 10.488071 43 H 11.110686 12.276625 12.386045 11.332768 10.063108 44 H 7.143898 8.304583 8.616986 7.830277 6.590002 45 H 5.473588 6.576794 6.874739 6.144729 4.949788 46 H 6.480049 7.469082 7.350731 6.189218 4.957538 47 H 6.793435 7.950981 8.109657 7.141454 5.828112 48 H 7.863089 8.969119 8.974327 7.858506 6.573392 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415139 1.389362 0.000000 29 C 2.836476 2.436367 1.389056 0.000000 30 C 2.452695 2.794378 2.387535 1.394450 0.000000 31 C 1.399224 2.384324 2.726434 2.399826 1.387931 32 H 5.686983 5.690979 6.528491 7.293498 7.291354 33 H 3.209358 3.724274 4.142869 4.149963 3.682908 34 H 3.211577 3.627040 5.015200 5.901860 5.659163 35 H 2.776770 4.057077 5.015487 5.073899 4.119347 36 H 7.340564 8.362134 9.648523 10.072913 9.250361 37 H 8.396647 9.213319 10.584389 11.228291 10.578158 38 H 10.118767 10.708821 12.097545 12.924983 12.451394 39 H 8.203619 8.253305 9.544017 10.675434 10.645997 40 H 5.946268 6.188279 7.532065 8.539140 8.372761 41 H 2.151421 1.081713 2.148677 3.409572 3.875959 42 H 3.920026 3.411530 2.150089 1.083791 2.168383 43 H 3.418645 3.877873 3.385906 2.168458 1.084089 44 H 2.748242 4.000366 4.939981 4.997935 4.061656 45 H 3.475610 4.511048 5.737339 6.159205 5.448918 46 H 3.342236 3.676443 4.757257 5.462503 5.243502 47 H 4.029432 4.751212 5.664099 5.986219 5.430675 48 H 2.689088 3.217406 3.954293 4.262797 3.872731 31 32 33 34 35 31 C 0.000000 32 H 6.537411 0.000000 33 H 3.176595 4.167149 0.000000 34 H 4.454864 5.000536 4.977388 0.000000 35 H 2.847377 7.156212 4.838409 3.509038 0.000000 36 H 7.889824 8.767716 8.598226 5.286177 5.220370 37 H 9.197616 8.419596 9.338569 5.699328 6.841387 38 H 11.099597 9.173613 10.967992 7.083174 8.968394 39 H 9.495989 7.432783 9.551485 5.051985 8.103839 40 H 7.175021 6.499688 7.631207 2.795826 5.646853 41 H 3.373221 5.347308 4.268626 3.188147 4.539308 42 H 3.394469 8.080281 4.914758 6.954977 6.080839 43 H 2.138122 8.077870 4.186791 6.579290 4.588972 44 H 2.815799 5.169668 2.700074 3.650107 2.582249 45 H 4.117473 4.606329 3.800440 2.563597 3.028884 46 H 4.265677 7.462477 6.312877 2.698676 3.066427 47 H 4.451071 8.635499 6.902382 3.929028 2.519446 48 H 3.087648 7.944203 5.814355 3.787450 2.478588 36 37 38 39 40 36 H 0.000000 37 H 2.315787 0.000000 38 H 4.720298 2.459231 0.000000 39 H 6.311823 4.962155 4.307512 0.000000 40 H 4.771552 4.303623 4.961935 2.474072 0.000000 41 H 8.269826 8.886028 10.178674 7.416147 5.509308 42 H 11.134524 12.310903 13.996955 11.653094 9.558608 43 H 9.754457 11.218266 13.195657 11.604479 9.288048 44 H 6.068507 7.158864 9.114546 8.340305 6.141518 45 H 4.863615 5.578196 7.397668 6.710284 4.628976 46 H 5.840979 6.914971 8.493629 6.413777 4.080056 47 H 5.385972 6.979425 8.879155 7.559708 5.174407 48 H 6.722348 8.141120 9.957230 8.124214 5.738784 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529401 0.000000 44 H 4.487199 5.997909 4.538224 0.000000 45 H 4.592284 7.218007 6.095222 1.771960 0.000000 46 H 3.522168 6.416198 6.075530 4.788810 4.429492 47 H 4.923136 6.899496 6.007730 4.935645 4.840389 48 H 3.581840 5.158399 4.566034 4.439077 4.755961 46 47 48 46 H 0.000000 47 H 1.775305 0.000000 48 H 1.773695 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275644 0.0713010 0.0647601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3147248997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.000000 0.000015 -0.000024 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. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2614 2540. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3681. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3067 2557. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002035 -0.000000087 -0.000001197 2 9 -0.000000150 0.000000444 0.000000532 3 9 -0.000000130 0.000000671 0.000000304 4 8 -0.000000103 -0.000000259 -0.000001815 5 7 -0.000001087 -0.000002062 0.000000799 6 7 0.000001428 0.000000273 -0.000001585 7 7 -0.000000319 -0.000001930 0.000001288 8 7 -0.000000485 0.000001269 -0.000000864 9 7 -0.000001167 -0.000000788 -0.000000917 10 6 0.000001961 0.000001373 0.000001667 11 6 -0.000001140 0.000000919 0.000000975 12 6 0.000000593 0.000001574 -0.000000251 13 6 0.000000450 -0.000000674 0.000000851 14 6 0.000000604 0.000002036 0.000000135 15 6 -0.000001212 0.000000103 -0.000000177 16 6 0.000000927 -0.000000681 0.000000317 17 6 -0.000000112 -0.000000025 -0.000000054 18 6 -0.000000261 -0.000000643 -0.000000957 19 6 0.000000282 -0.000001358 -0.000000357 20 6 -0.000000312 -0.000000683 0.000000377 21 6 0.000000135 -0.000000512 0.000000666 22 6 -0.000000963 -0.000000648 -0.000001239 23 6 -0.000000381 -0.000000840 -0.000000054 24 6 -0.000001204 -0.000000102 -0.000000863 25 6 0.000000848 -0.000001561 -0.000000808 26 6 0.000000314 0.000001062 0.000000016 27 6 0.000000338 -0.000000004 0.000000210 28 6 0.000000313 0.000000917 0.000000115 29 6 0.000000232 0.000000678 -0.000000058 30 6 0.000000240 0.000000718 0.000000616 31 6 0.000000926 0.000000874 -0.000000759 32 1 0.000000357 -0.000000285 0.000000614 33 1 0.000000724 0.000000309 0.000000317 34 1 0.000000989 -0.000001004 0.000003024 35 1 -0.000000572 0.000000210 0.000000385 36 1 0.000000412 -0.000000559 -0.000000291 37 1 -0.000000260 -0.000000186 -0.000000454 38 1 -0.000000452 -0.000000883 -0.000000150 39 1 -0.000000033 -0.000000761 -0.000000491 40 1 -0.000000085 -0.000000171 -0.000000148 41 1 0.000000022 0.000000747 0.000000165 42 1 0.000000390 0.000000871 0.000000528 43 1 0.000000268 0.000000886 0.000000502 44 1 0.000000098 -0.000000306 -0.000000001 45 1 -0.000000966 0.000000239 0.000000243 46 1 0.000000157 0.000000293 -0.000000178 47 1 0.000000261 0.000000356 -0.000000564 48 1 0.000000159 0.000000192 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003024 RMS 0.000000818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003012 RMS 0.000000527 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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= -2.36D-09 DEPred=-1.76D-09 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.72D-04 DXMaxT set to 9.16D-02 ITU= 0 0 0 0 0 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00228 0.00250 0.00360 0.00381 0.00766 Eigenvalues --- 0.00906 0.01081 0.01209 0.01521 0.01555 Eigenvalues --- 0.01738 0.01814 0.01861 0.02006 0.02021 Eigenvalues --- 0.02084 0.02093 0.02113 0.02121 0.02129 Eigenvalues --- 0.02131 0.02158 0.02161 0.02167 0.02183 Eigenvalues --- 0.02188 0.02194 0.02215 0.02224 0.02228 Eigenvalues --- 0.02288 0.02395 0.02442 0.02510 0.03013 Eigenvalues --- 0.04265 0.04445 0.04789 0.05097 0.05397 Eigenvalues --- 0.05504 0.05554 0.05914 0.06424 0.06738 Eigenvalues --- 0.07375 0.08103 0.08213 0.09720 0.12684 Eigenvalues --- 0.15365 0.15794 0.15901 0.15984 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16025 0.16091 0.16994 0.17692 Eigenvalues --- 0.18626 0.19046 0.20226 0.21996 0.22100 Eigenvalues --- 0.22304 0.22779 0.23008 0.23130 0.23600 Eigenvalues --- 0.24025 0.24220 0.24562 0.24706 0.24952 Eigenvalues --- 0.24989 0.25013 0.25136 0.25763 0.25899 Eigenvalues --- 0.26595 0.28120 0.28662 0.29049 0.29983 Eigenvalues --- 0.31736 0.32235 0.32972 0.34342 0.34470 Eigenvalues --- 0.34494 0.34802 0.34884 0.35225 0.35252 Eigenvalues --- 0.35350 0.35385 0.35416 0.35438 0.35491 Eigenvalues --- 0.35666 0.35793 0.35941 0.36002 0.36617 Eigenvalues --- 0.37029 0.38307 0.40624 0.41194 0.41852 Eigenvalues --- 0.42424 0.43008 0.44777 0.45024 0.45610 Eigenvalues --- 0.45757 0.46049 0.46252 0.46466 0.47026 Eigenvalues --- 0.47427 0.47975 0.48411 0.49562 0.50488 Eigenvalues --- 0.50806 0.51683 0.52654 0.53930 0.58372 Eigenvalues --- 0.62937 0.63532 1.25416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.06028298D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.35601 -0.29655 -0.05444 -0.00092 -0.00410 Iteration 1 RMS(Cart)= 0.00011337 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 3.31580 0.00000 0.00000 0.00000 0.00001 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57977 0.00000 0.00000 0.00000 0.00000 2.57977 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66760 R6 1.84602 0.00000 0.00000 0.00000 0.00001 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57702 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61947 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97984 0.00000 0.00000 0.00001 0.00001 2.97985 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85484 R25 2.06516 0.00000 0.00000 0.00000 0.00000 2.06517 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65672 0.00000 0.00000 0.00000 0.00000 2.65671 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62494 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62494 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86590 0.00000 0.00000 0.00002 0.00001 1.86591 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10774 0.00000 0.00000 0.00001 0.00001 2.10775 A5 2.26570 0.00000 0.00000 -0.00001 -0.00001 2.26569 A6 1.78603 0.00000 0.00000 0.00001 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96621 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 -0.00001 0.00000 2.01240 A10 2.12135 0.00000 0.00000 0.00001 0.00001 2.12136 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97695 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89752 0.00000 0.00000 -0.00001 -0.00001 1.89751 A17 1.85445 0.00000 0.00000 0.00001 0.00001 1.85446 A18 1.92344 0.00000 0.00000 -0.00001 -0.00001 1.92343 A19 1.91236 0.00000 0.00000 0.00001 0.00001 1.91237 A20 1.89651 0.00000 0.00000 0.00000 0.00000 1.89651 A21 1.91914 0.00000 0.00001 0.00001 0.00001 1.91916 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86787 0.00000 0.00000 -0.00001 0.00000 1.86787 A24 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91679 0.00000 0.00000 -0.00001 -0.00001 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93539 0.00000 0.00000 0.00000 0.00000 1.93539 A29 1.88109 0.00000 0.00000 0.00001 0.00001 1.88110 A30 1.91089 0.00000 0.00000 0.00000 0.00000 1.91089 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 -0.00001 1.92468 A34 1.92576 0.00000 0.00000 0.00000 0.00001 1.92577 A35 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89657 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13663 0.00000 0.00000 0.00000 -0.00001 2.13662 A41 2.16654 0.00000 0.00001 0.00000 0.00000 2.16654 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10512 0.00000 0.00000 0.00001 0.00001 2.10513 A44 2.24626 0.00000 0.00000 -0.00001 -0.00001 2.24625 A45 1.98893 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08760 0.00000 0.00000 0.00000 0.00000 2.08760 A47 2.20656 0.00000 0.00000 0.00000 0.00000 2.20656 A48 2.11612 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11067 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09715 0.00000 0.00000 0.00000 0.00000 2.09715 A53 2.07522 0.00000 0.00000 0.00000 0.00001 2.07522 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08232 A65 2.09114 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15171 0.00000 0.00000 0.00000 0.00000 2.15171 A84 3.14030 0.00000 -0.00001 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00043 0.00000 -0.00001 0.00001 0.00000 0.00043 D2 3.11518 0.00000 0.00000 0.00001 0.00001 3.11519 D3 0.00640 0.00000 0.00001 -0.00001 0.00000 0.00640 D4 -3.11207 0.00000 0.00001 0.00001 0.00001 -3.11205 D5 1.23339 0.00000 -0.00004 -0.00007 -0.00010 1.23329 D6 -0.87099 0.00000 -0.00004 -0.00007 -0.00011 -0.87110 D7 -2.96862 0.00000 -0.00004 -0.00007 -0.00011 -2.96873 D8 0.00131 0.00000 0.00000 0.00002 0.00001 0.00133 D9 3.11982 0.00000 0.00000 0.00003 0.00003 3.11985 D10 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D11 -3.13552 0.00000 0.00000 -0.00001 -0.00002 -3.13553 D12 -3.11833 0.00000 0.00000 -0.00001 -0.00001 -3.11834 D13 0.03190 0.00000 0.00000 -0.00002 -0.00003 0.03187 D14 -1.56256 0.00000 0.00003 0.00010 0.00013 -1.56243 D15 2.57617 0.00000 0.00003 0.00011 0.00015 2.57632 D16 0.53782 0.00000 0.00003 0.00012 0.00015 0.53797 D17 1.55069 0.00000 0.00003 0.00011 0.00014 1.55083 D18 -0.59377 0.00000 0.00004 0.00012 0.00016 -0.59360 D19 -2.63212 0.00000 0.00004 0.00013 0.00016 -2.63195 D20 0.00031 0.00000 0.00001 -0.00003 -0.00002 0.00028 D21 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D22 -0.00178 0.00000 0.00000 0.00003 0.00002 -0.00176 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00253 0.00000 0.00000 -0.00001 -0.00001 0.00252 D25 3.13512 0.00000 0.00001 0.00000 0.00000 3.13512 D26 -0.00717 0.00000 0.00000 -0.00001 0.00000 -0.00717 D27 -3.12139 0.00000 0.00000 -0.00001 -0.00001 -3.12140 D28 0.01242 0.00000 0.00000 0.00000 0.00000 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90986 0.00000 0.00000 0.00004 0.00004 0.90990 D31 3.02346 0.00000 0.00000 0.00005 0.00004 3.02351 D32 -1.14114 0.00000 -0.00001 0.00004 0.00004 -1.14111 D33 3.03991 0.00000 -0.00001 0.00002 0.00002 3.03993 D34 -1.12968 0.00000 -0.00001 0.00003 0.00003 -1.12965 D35 0.98891 0.00000 -0.00001 0.00003 0.00002 0.98892 D36 -1.15728 0.00000 -0.00001 0.00002 0.00001 -1.15727 D37 0.95632 0.00000 -0.00001 0.00003 0.00002 0.95634 D38 3.07490 0.00000 -0.00001 0.00002 0.00001 3.07491 D39 -1.05218 0.00000 0.00000 0.00001 0.00002 -1.05216 D40 1.08381 0.00000 0.00001 0.00000 0.00001 1.08382 D41 -3.13623 0.00000 0.00001 0.00000 0.00001 -3.13621 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02727 0.00000 0.00000 -0.00001 -0.00001 -1.02727 D44 1.03589 0.00000 0.00000 -0.00001 0.00000 1.03588 D45 1.00847 0.00000 0.00001 0.00001 0.00002 1.00849 D46 -3.13873 0.00000 0.00001 0.00000 0.00001 -3.13872 D47 -1.07557 0.00000 0.00001 0.00000 0.00001 -1.07556 D48 -0.01454 0.00000 0.00000 -0.00002 -0.00002 -0.01456 D49 -3.14127 0.00000 -0.00001 -0.00001 -0.00002 -3.14129 D50 2.06814 0.00000 0.00000 -0.00002 -0.00001 2.06813 D51 -1.05858 0.00000 0.00000 -0.00001 -0.00001 -1.05859 D52 -2.10883 0.00000 0.00000 -0.00002 -0.00002 -2.10885 D53 1.04763 0.00000 -0.00001 -0.00002 -0.00002 1.04761 D54 1.00684 0.00000 0.00000 -0.00001 -0.00001 1.00684 D55 3.10218 0.00000 0.00000 -0.00001 -0.00001 3.10217 D56 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09059 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 0.00000 0.00000 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08050 0.00000 0.00000 0.00001 0.00000 3.08050 D61 -1.10735 0.00000 -0.00001 0.00001 0.00000 -1.10735 D62 0.98307 0.00000 0.00000 0.00001 0.00001 0.98308 D63 2.35656 0.00000 0.00001 0.00007 0.00007 2.35663 D64 -0.81479 0.00000 0.00001 0.00007 0.00008 -0.81470 D65 -1.76889 0.00000 0.00001 0.00006 0.00007 -1.76882 D66 1.34295 0.00000 0.00001 0.00007 0.00008 1.34303 D67 0.29744 0.00000 0.00001 0.00006 0.00007 0.29751 D68 -2.87390 0.00000 0.00001 0.00006 0.00008 -2.87383 D69 -0.01182 0.00000 -0.00001 0.00001 0.00000 -0.01182 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10427 0.00000 -0.00001 -0.00001 -0.00001 3.10426 D72 -0.02283 0.00000 0.00000 -0.00001 -0.00001 -0.02285 D73 2.87721 0.00000 -0.00004 -0.00014 -0.00018 2.87704 D74 -0.26735 0.00000 -0.00004 -0.00014 -0.00018 -0.26753 D75 -0.27961 0.00000 -0.00004 -0.00014 -0.00018 -0.27979 D76 2.85901 0.00000 -0.00004 -0.00013 -0.00018 2.85883 D77 3.12800 0.00000 0.00000 -0.00001 -0.00001 3.12799 D78 -0.03259 0.00000 -0.00001 -0.00002 -0.00002 -0.03261 D79 -0.01066 0.00000 0.00000 -0.00001 -0.00001 -0.01067 D80 3.11194 0.00000 0.00000 -0.00002 -0.00002 3.11192 D81 -3.13102 0.00000 0.00000 0.00000 0.00001 -3.13101 D82 0.00273 0.00000 0.00000 0.00001 0.00001 0.00274 D83 0.00768 0.00000 0.00000 0.00001 0.00001 0.00769 D84 3.14142 0.00000 0.00000 0.00001 0.00001 3.14144 D85 0.00611 0.00000 0.00000 0.00001 0.00001 0.00611 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11672 0.00000 0.00000 0.00001 0.00002 -3.11670 D88 0.01554 0.00000 0.00000 0.00001 0.00001 0.01554 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00156 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00803 0.00000 0.00000 0.00000 0.00001 0.00804 D92 -3.13074 0.00000 0.00000 0.00001 0.00001 -3.13073 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00449 0.00000 0.00000 0.00000 -0.00001 -0.00450 D96 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13845 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00474 0.00000 0.00000 0.00000 -0.00001 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 -0.00001 -3.12830 D102 0.01064 0.00000 0.00000 -0.00001 -0.00001 0.01063 D103 -0.00074 0.00000 0.00000 -0.00001 -0.00001 -0.00074 D104 3.13819 0.00000 0.00000 -0.00001 -0.00001 3.13819 D105 -0.01162 0.00000 0.00001 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00001 0.00000 0.00092 D109 -3.14119 0.00000 0.00000 0.00000 0.00001 -3.14118 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00308 0.00000 0.00000 0.00001 0.00001 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00038 0.00000 0.00000 0.00001 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14110 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13937 0.00000 0.00000 0.00001 0.00000 3.13938 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000629 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-7.868652D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976815 7.971883 6.696985 2 9 0 -2.016922 10.811550 2.783771 3 9 0 2.367119 9.375132 -0.102700 4 8 0 1.104936 8.434521 4.445330 5 7 0 1.123568 11.229139 5.090305 6 7 0 2.131978 10.951881 5.962040 7 7 0 2.710085 12.671534 4.595442 8 7 0 -0.486144 7.370473 6.501447 9 7 0 3.756463 4.178378 12.018894 10 6 0 3.052608 11.841768 5.622009 11 6 0 1.492222 12.253281 4.287923 12 6 0 -0.101641 10.449386 5.099330 13 6 0 -0.045963 9.200664 4.160447 14 6 0 -1.344569 8.331308 4.371068 15 6 0 -1.359579 7.097164 3.445137 16 6 0 -1.466040 7.884037 5.808935 17 6 0 -2.189170 7.268170 8.064099 18 6 0 -0.867233 7.020445 7.787407 19 6 0 2.976409 4.663299 11.304119 20 6 0 0.121781 6.424059 8.703194 21 6 0 -0.119304 6.345588 10.086485 22 6 0 0.809546 5.768211 10.940881 23 6 0 2.014220 5.258705 10.425476 24 6 0 2.270120 5.339740 9.046602 25 6 0 1.332049 5.916489 8.199929 26 6 0 0.066127 9.652613 2.700970 27 6 0 1.181171 9.301656 1.931651 28 6 0 1.278867 9.730849 0.613860 29 6 0 0.301622 10.509713 0.007363 30 6 0 -0.815246 10.868045 0.761481 31 6 0 -0.909902 10.437917 2.077681 32 1 0 4.001783 11.898784 6.136956 33 1 0 0.851127 12.655804 3.516761 34 1 0 0.959406 8.016159 5.316006 35 1 0 -2.207899 8.958537 4.135390 36 1 0 -2.739734 7.060951 8.969497 37 1 0 -1.032915 6.754499 10.504472 38 1 0 0.614393 5.715819 12.006263 39 1 0 3.199354 4.948674 8.647077 40 1 0 1.528541 5.971399 7.135960 41 1 0 1.965355 8.698120 2.368573 42 1 0 0.415255 10.824640 -1.023419 43 1 0 -1.611422 11.473729 0.343747 44 1 0 -0.931416 11.097859 4.814951 45 1 0 -0.249478 10.125242 6.129797 46 1 0 -0.472609 6.483963 3.617487 47 1 0 -2.247804 6.489271 3.636613 48 1 0 -1.373662 7.401961 2.396265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929336 0.000000 3 F 8.761419 5.441951 0.000000 4 O 4.684514 4.261108 4.812737 0.000000 5 N 5.477617 3.918821 5.652527 2.868140 0.000000 6 N 5.959891 5.228237 6.270766 3.113250 1.361501 7 N 7.670986 5.393170 5.749473 4.533356 2.200551 8 N 2.569703 5.292014 7.468235 2.809155 4.412687 9 N 9.383519 12.752194 13.261583 9.083183 10.229893 10 C 7.244689 5.900600 6.271083 4.097234 2.092658 11 C 6.641253 4.081073 5.322289 3.841574 1.352253 12 C 4.117906 3.026760 5.857467 2.437873 1.452320 13 C 4.066180 2.893936 4.901819 1.411631 2.519356 14 C 2.864141 3.020458 5.905997 2.452803 3.873813 15 C 3.735653 3.829643 5.627128 2.977036 5.093704 16 C 1.754649 4.245636 7.201660 2.961818 4.290945 17 C 1.727599 6.361373 9.586223 5.030605 5.958772 18 C 2.558240 6.382055 8.846433 4.130198 5.380590 19 C 8.222730 11.633171 12.356704 8.047826 9.227934 20 C 4.002740 7.672268 9.554797 4.810193 6.094698 21 C 4.722172 8.767862 10.916956 6.138813 7.096169 22 C 6.099455 9.998131 11.721629 7.027705 8.009344 23 C 6.795102 10.270338 11.309819 6.831892 8.056264 24 C 6.322911 9.356414 10.000177 5.666307 7.186926 25 C 5.004977 8.031936 9.053576 4.526486 6.159341 26 C 5.296460 2.385180 3.637599 2.367628 3.051645 27 C 6.462628 3.637813 2.355941 2.660135 3.700758 28 C 7.629496 4.091290 1.350661 4.048566 4.723087 29 C 7.870183 3.629764 2.359167 4.964604 5.198987 30 C 6.949125 2.353056 3.619813 4.814549 4.756900 31 C 5.629513 1.365158 4.077063 3.698504 3.719803 32 H 8.027142 6.975008 6.926345 4.822286 3.134968 33 H 6.834185 3.487729 5.114835 4.329652 2.141410 34 H 4.171679 4.804680 5.761150 0.976874 3.225078 35 H 2.850699 2.301522 6.250260 3.368312 4.143208 36 H 2.459739 7.269983 10.664902 6.093952 6.880917 37 H 4.444966 8.777081 11.442904 6.641240 7.347518 38 H 6.795221 10.860233 12.770654 8.049824 8.859257 39 H 7.147567 9.795979 9.840973 5.847426 7.510243 40 H 4.949027 7.412080 8.042812 3.672316 5.656195 41 H 6.609661 4.527417 2.593637 2.263345 3.810839 42 H 8.902191 4.517781 2.599725 6.007957 6.167896 43 H 7.381792 2.560591 4.520201 5.782592 5.483594 44 H 4.182993 2.320774 6.166962 3.372938 2.077502 45 H 3.520941 3.845877 6.800976 2.744157 2.045578 46 H 4.238899 4.669903 5.501155 2.641713 5.218589 47 H 3.477855 4.411659 6.603648 3.959657 5.995475 48 H 4.625052 3.491310 4.912400 3.377617 5.304838 6 7 8 9 10 6 N 0.000000 7 N 2.271344 0.000000 8 N 4.469005 6.476881 0.000000 9 N 9.230643 11.328559 7.657114 0.000000 10 C 1.324794 1.363698 5.769632 10.007152 0.000000 11 C 2.214858 1.323893 5.714494 11.406084 2.093784 12 C 2.446595 3.619067 3.404920 10.104003 3.487292 13 C 3.325046 4.453309 3.003938 10.071594 4.325822 14 C 4.635189 5.943747 2.489702 10.087448 5.763970 15 C 5.777942 6.997069 3.190395 10.402044 6.835015 16 C 4.730839 6.467821 1.305188 8.920204 6.009721 17 C 6.054808 8.076547 2.313578 7.780602 7.372776 18 C 5.270998 7.410846 1.386160 6.881962 6.580216 19 C 8.294404 10.450316 6.510278 1.163845 9.155468 20 C 5.661801 7.912262 2.472440 5.408129 6.887309 21 C 6.580064 8.841639 3.746659 4.842786 7.758902 22 C 7.308085 9.567262 4.894346 3.517670 8.379130 23 C 7.235217 9.456402 5.109734 2.596440 8.215123 24 C 6.405446 8.588458 4.265991 3.520297 7.390298 25 C 5.568052 7.779585 2.881793 4.845958 6.686922 26 C 4.073133 4.437727 4.467302 11.419699 4.716347 27 C 4.457726 4.559544 5.233780 11.603128 4.855223 28 C 5.551734 5.152573 6.584097 12.924520 5.716965 29 C 6.245310 5.614680 7.255931 14.010660 6.392695 30 C 5.978208 5.511786 6.729675 13.870166 6.287540 31 C 4.960387 4.942921 5.399860 12.640589 5.498595 32 H 2.103186 2.154505 6.385918 9.708864 1.081367 33 H 3.243967 2.149308 6.215414 12.352894 3.152973 34 H 3.226569 5.025595 1.977826 8.214669 4.371546 35 H 5.113179 6.179366 3.329356 10.980581 6.180290 36 H 6.922262 8.961669 3.356447 7.733603 8.222718 37 H 6.947535 9.161767 4.086880 5.645176 8.149248 38 H 8.139535 10.377580 5.852526 3.498069 9.177736 39 H 6.662372 8.734855 4.904256 3.503267 7.529098 40 H 5.152419 7.262375 2.533569 5.658763 6.251085 41 H 4.245022 4.615365 4.985293 10.805778 4.652901 42 H 7.194440 6.344199 8.328710 15.014606 7.221626 43 H 6.771306 6.179569 7.484666 14.776515 7.053274 44 H 3.274371 3.973055 4.115330 11.034138 4.132455 45 H 2.526422 4.194861 2.789783 9.278697 3.756072 46 H 5.678300 7.026519 3.017169 9.684235 6.719474 47 H 6.671206 7.982505 3.476671 10.566650 7.790082 48 H 6.132389 7.020098 4.200143 11.371220 7.050473 11 12 13 14 15 11 C 0.000000 12 C 2.540240 0.000000 13 C 3.420634 1.563301 0.000000 14 C 4.841092 2.561541 1.576870 0.000000 15 C 5.952193 3.944129 2.581079 1.542947 0.000000 16 C 5.491365 2.991010 2.543155 1.510718 2.493601 17 C 7.256961 4.823667 4.854520 3.934728 4.695985 18 C 6.722795 4.423745 4.310763 3.690200 4.370766 19 C 10.442109 9.025110 8.986349 8.955017 9.299897 20 C 7.439930 5.407496 5.326747 4.955310 5.504059 21 C 8.433336 6.458574 6.578356 6.173358 6.797841 22 C 9.315794 7.541046 7.647739 7.373745 7.915643 23 C 9.320199 7.732261 7.683358 7.574840 7.967910 24 C 8.428950 6.878568 6.644208 6.623902 6.902150 25 C 7.448783 5.675943 5.385363 5.258879 5.589893 26 C 3.363873 2.532809 1.531957 2.554435 3.019394 27 C 3.789573 3.605147 2.546289 3.643034 3.688609 28 C 4.461718 4.747794 3.822898 4.791425 4.681221 29 C 4.772919 5.108267 4.368355 5.147554 5.120876 30 C 4.436111 4.416043 3.863278 4.443460 4.660241 31 C 3.735093 3.127903 2.571983 3.144258 3.637688 32 H 3.137274 4.473870 5.250780 6.665488 7.684117 33 H 1.080611 2.877598 3.627271 4.924651 5.982544 34 H 4.392499 2.663337 1.936269 2.510086 3.118076 35 H 4.956763 2.754656 2.175596 1.092839 2.158890 36 H 8.172323 5.780935 5.912845 4.970497 5.694268 37 H 8.675159 6.613246 6.870550 6.340512 7.075192 38 H 10.152919 8.403873 8.610287 8.305090 8.893681 39 H 8.676047 7.330819 6.981501 7.097443 7.242932 40 H 6.897440 5.182444 4.664858 4.633418 4.819830 41 H 4.067792 3.846615 2.740213 3.885890 3.844117 42 H 5.604572 6.155977 5.451833 6.197917 6.083758 43 H 5.079058 5.093553 4.710061 5.115206 5.369950 44 H 2.736199 1.090832 2.193570 2.832230 4.250326 45 H 3.309769 1.090315 2.185087 2.740539 4.196306 46 H 6.131482 4.249477 2.803087 2.177357 1.091988 47 H 6.901870 4.735828 3.531877 2.179073 1.093224 48 H 5.943650 4.267481 2.847886 2.182746 1.092351 16 17 18 19 20 16 C 0.000000 17 C 2.447033 0.000000 18 C 2.240247 1.373114 0.000000 19 C 7.765665 6.630708 5.718128 0.000000 20 C 3.609632 2.541940 1.473938 4.244289 0.000000 21 C 4.741092 3.037358 2.510098 3.727756 1.406333 22 C 5.999323 4.417924 3.784716 2.459282 2.431131 23 C 6.349569 5.223269 4.285547 1.432595 2.811695 24 C 5.560110 4.956755 3.775358 2.460243 2.430851 25 C 4.173415 3.774185 2.495142 3.729665 1.405579 26 C 3.890352 6.287692 5.802697 10.362295 6.815669 27 C 4.904152 7.287056 6.609823 10.610391 7.433483 28 C 6.159062 8.578935 7.963153 11.951709 8.815387 29 C 6.608861 9.034524 8.606410 12.998144 9.609495 30 C 5.899545 8.256815 8.010640 12.807136 9.148652 31 C 4.555639 6.893549 6.654464 11.557542 7.814912 32 H 6.791383 7.967707 7.087277 8.950039 7.184192 33 H 5.778675 7.677779 7.276568 11.359573 8.140374 34 H 2.478553 4.245589 3.230461 7.153144 3.835289 35 H 2.122653 4.276966 4.346355 9.834469 5.719774 36 H 3.505555 1.079725 2.214777 6.623706 2.943605 37 H 4.848867 2.748855 2.735072 4.592083 2.164974 38 H 6.887397 5.080395 4.657898 2.679538 3.413874 39 H 6.199783 5.895432 4.644179 2.681607 3.413410 40 H 3.792980 4.045297 2.695295 4.602281 2.154088 41 H 4.926794 7.193320 6.340497 9.856267 6.978363 42 H 7.672515 10.100222 9.682320 14.017483 10.679805 43 H 6.540283 8.810468 8.705953 13.695251 9.918846 44 H 3.406241 5.177395 5.046277 9.939011 6.170256 45 H 2.570209 3.958129 3.573381 8.186133 4.523159 46 H 2.783803 4.830519 4.222768 8.619446 5.120674 47 H 2.697316 4.495860 4.406497 9.456068 5.593696 48 H 3.447789 5.727765 5.428299 10.284612 6.555150 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418296 1.405873 0.000000 24 C 2.793283 2.430052 1.404757 0.000000 25 C 2.418603 2.794246 2.418904 1.389055 0.000000 26 C 8.094233 9.139878 9.097773 7.982825 6.767549 27 C 8.771026 9.684501 9.443754 8.216150 7.125548 28 C 10.156057 11.071139 10.807804 9.559057 8.491208 29 C 10.913561 11.928187 11.791656 10.597710 9.448683 30 C 10.387138 11.500801 11.526637 10.427122 9.190173 31 C 9.028462 10.164593 10.249897 9.201620 7.934202 32 H 7.963675 8.417362 8.150610 7.381447 6.868128 33 H 9.160886 10.127103 10.188238 9.279951 8.220810 34 H 5.168354 6.059285 5.901090 4.774782 3.586710 35 H 6.826804 8.099250 8.430908 7.567585 6.189164 36 H 2.937015 4.260859 5.288482 5.297843 4.299004 37 H 1.084715 2.134919 3.395390 3.877752 3.406792 38 H 2.149528 1.084375 2.160406 3.412104 3.878592 39 H 3.877725 3.412383 2.159482 1.084449 2.150218 40 H 3.400148 3.877584 3.400695 2.144641 1.083353 41 H 8.333449 9.132619 8.760459 7.481155 6.491784 42 H 11.990730 12.994899 12.830180 11.615937 10.488117 43 H 11.110588 12.276533 12.386002 11.332779 10.063127 44 H 7.143715 8.304403 8.616871 7.830239 6.589987 45 H 5.473400 6.576608 6.874617 6.144685 4.949775 46 H 6.480116 7.469158 7.350802 6.189273 4.957579 47 H 6.793527 7.951079 8.109735 7.141502 5.828145 48 H 7.863130 8.969169 8.974381 7.858555 6.573432 26 27 28 29 30 26 C 0.000000 27 C 1.399409 0.000000 28 C 2.415138 1.389361 0.000000 29 C 2.836477 2.436369 1.389056 0.000000 30 C 2.452695 2.794378 2.387534 1.394449 0.000000 31 C 1.399223 2.384324 2.726432 2.399825 1.387931 32 H 5.686886 5.690828 6.528308 7.293327 7.291222 33 H 3.209501 3.724489 4.143086 4.150125 3.682994 34 H 3.211594 3.627057 5.015217 5.901880 5.659182 35 H 2.776778 4.057092 5.015494 5.073899 4.119340 36 H 7.340571 8.362148 9.648533 10.072916 9.250359 37 H 8.396522 9.213221 10.584290 11.228175 10.578020 38 H 10.118666 10.708748 12.097473 12.924892 12.451282 39 H 8.203678 8.253391 9.544110 10.675517 10.646059 40 H 5.946354 6.188386 7.532171 8.539235 8.372841 41 H 2.151421 1.081712 2.148677 3.409573 3.875959 42 H 3.920027 3.411531 2.150090 1.083791 2.168383 43 H 3.418646 3.877875 3.385907 2.168460 1.084090 44 H 2.748226 4.000349 4.939963 4.997920 4.061641 45 H 3.475606 4.511040 5.737329 6.159199 5.448914 46 H 3.342242 3.676469 4.757281 5.462517 5.243505 47 H 4.029446 4.751239 5.664122 5.986232 5.430678 48 H 2.689103 3.217433 3.954315 4.262811 3.872737 31 32 33 34 35 31 C 0.000000 32 H 6.537316 0.000000 33 H 3.176665 4.167149 0.000000 34 H 4.454882 5.000479 4.977480 0.000000 35 H 2.847372 7.156219 4.838401 3.509095 0.000000 36 H 7.889823 8.767894 8.598197 5.286213 5.220370 37 H 9.197472 8.419444 9.338261 5.699237 6.841313 38 H 11.099478 9.173452 10.967729 7.083088 8.968344 39 H 9.496038 7.432942 9.551657 5.052016 8.103869 40 H 7.175094 6.499910 7.631433 2.795924 5.646893 41 H 3.373221 5.347149 4.268853 3.188161 4.539329 42 H 3.394469 8.080095 4.914914 6.954997 6.080838 43 H 2.138121 8.077748 4.186821 6.579309 4.588958 44 H 2.815783 5.169684 2.699991 3.650087 2.582229 45 H 4.117471 4.606378 3.800399 2.563569 3.028906 46 H 4.265675 7.462453 6.313006 2.698752 3.066427 47 H 4.451073 8.635501 6.902454 3.929115 2.519453 48 H 3.087653 7.944155 5.814471 3.787524 2.478596 36 37 38 39 40 36 H 0.000000 37 H 2.315878 0.000000 38 H 4.720328 2.459239 0.000000 39 H 6.311769 4.962159 4.307512 0.000000 40 H 4.771493 4.303623 4.961938 2.474077 0.000000 41 H 8.269848 8.885952 10.178619 7.416246 5.509428 42 H 11.134526 12.310788 13.996868 11.653183 9.558704 43 H 9.754448 11.218116 13.195531 11.604533 9.288120 44 H 6.068516 7.158611 9.114320 8.340319 6.141585 45 H 4.863656 5.577944 7.397441 6.710290 4.629053 46 H 5.840957 6.915034 8.493714 6.413829 4.080071 47 H 5.385951 6.979527 8.879271 7.559744 5.174399 48 H 6.722337 8.141150 9.957283 8.124268 5.738815 41 42 43 44 45 41 H 0.000000 42 H 4.293077 0.000000 43 H 4.959562 2.529403 0.000000 44 H 4.487182 5.997894 4.538210 0.000000 45 H 4.592273 7.218000 6.095218 1.771960 0.000000 46 H 3.522208 6.416213 6.075528 4.788785 4.429492 47 H 4.923174 6.899507 6.007725 4.935629 4.840409 48 H 3.581875 5.158411 4.566033 4.439064 4.755976 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773696 1.770759 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275642 0.0713016 0.0647601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3158468456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.000215 -0.000013 -0.000019 Rot= 1.000000 0.000000 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. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2977 906. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3063 2491. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000804 -0.000000253 -0.000000494 2 9 -0.000000140 0.000000708 0.000000541 3 9 0.000000439 0.000000592 0.000000230 4 8 -0.000000256 -0.000000492 0.000001024 5 7 0.000001746 -0.000002172 0.000001127 6 7 -0.000002002 0.000001233 0.000001382 7 7 0.000000056 0.000000530 0.000002852 8 7 0.000000545 0.000000165 -0.000000705 9 7 0.000000073 -0.000001492 -0.000000052 10 6 0.000003095 -0.000000202 -0.000001943 11 6 -0.000002135 0.000000092 -0.000000970 12 6 0.000000291 0.000001621 0.000000147 13 6 -0.000000612 -0.000001445 0.000001192 14 6 0.000001087 0.000001908 -0.000000560 15 6 -0.000000502 -0.000000756 -0.000001106 16 6 0.000000117 0.000000501 0.000000115 17 6 0.000000506 -0.000000748 0.000000642 18 6 -0.000001010 -0.000000397 0.000000414 19 6 -0.000001396 -0.000000492 -0.000001159 20 6 -0.000000473 -0.000000358 -0.000000738 21 6 -0.000000671 -0.000000373 0.000000685 22 6 -0.000001164 -0.000000659 0.000000447 23 6 0.000000365 -0.000001093 -0.000000345 24 6 0.000000174 -0.000000870 -0.000000762 25 6 -0.000000071 -0.000000608 -0.000001087 26 6 0.000000651 0.000000096 -0.000000503 27 6 -0.000000242 0.000000362 0.000000583 28 6 0.000000206 0.000001018 -0.000000432 29 6 0.000000361 0.000000619 0.000000090 30 6 -0.000000345 0.000001021 0.000000522 31 6 0.000000653 0.000000653 -0.000000844 32 1 -0.000000190 -0.000000662 0.000000784 33 1 0.000000958 0.000000142 0.000001097 34 1 -0.000001203 0.000001241 -0.000001702 35 1 0.000000819 0.000000072 0.000000114 36 1 0.000000061 -0.000000350 -0.000000631 37 1 0.000000212 -0.000000686 -0.000000699 38 1 -0.000000318 -0.000000889 -0.000000795 39 1 -0.000000657 -0.000000453 -0.000000324 40 1 -0.000000187 -0.000000470 0.000000232 41 1 0.000000014 0.000000429 0.000000065 42 1 0.000000414 0.000000805 0.000000669 43 1 0.000000760 0.000000603 0.000000641 44 1 0.000000805 -0.000000426 0.000000762 45 1 -0.000000522 0.000000002 -0.000000147 46 1 -0.000000293 0.000000525 -0.000000431 47 1 0.000000676 0.000001200 -0.000000451 48 1 0.000000109 0.000000207 0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003095 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002782 RMS 0.000000439 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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= -7.25D-10 DEPred=-7.87D-10 R= 9.22D-01 Trust test= 9.22D-01 RLast= 5.90D-04 DXMaxT set to 9.16D-02 ITU= 0 0 0 0 0 0 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00211 0.00229 0.00255 0.00358 0.00766 Eigenvalues --- 0.00907 0.01079 0.01230 0.01532 0.01561 Eigenvalues --- 0.01738 0.01815 0.01865 0.02003 0.02021 Eigenvalues --- 0.02084 0.02092 0.02113 0.02122 0.02129 Eigenvalues --- 0.02131 0.02159 0.02161 0.02167 0.02188 Eigenvalues --- 0.02194 0.02216 0.02223 0.02228 0.02245 Eigenvalues --- 0.02288 0.02425 0.02445 0.02819 0.03081 Eigenvalues --- 0.04279 0.04467 0.04770 0.05100 0.05422 Eigenvalues --- 0.05508 0.05551 0.05903 0.06421 0.06703 Eigenvalues --- 0.07344 0.08104 0.08323 0.09716 0.12659 Eigenvalues --- 0.15283 0.15781 0.15945 0.15986 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16014 0.16078 0.16118 0.17061 0.18044 Eigenvalues --- 0.18968 0.19158 0.20280 0.22018 0.22082 Eigenvalues --- 0.22333 0.22738 0.22978 0.23145 0.23638 Eigenvalues --- 0.23973 0.24198 0.24645 0.24686 0.24959 Eigenvalues --- 0.25001 0.25012 0.25236 0.25783 0.26549 Eigenvalues --- 0.26712 0.28138 0.28699 0.29069 0.30195 Eigenvalues --- 0.31696 0.31952 0.33072 0.34342 0.34473 Eigenvalues --- 0.34569 0.34812 0.34890 0.35186 0.35310 Eigenvalues --- 0.35348 0.35386 0.35418 0.35450 0.35483 Eigenvalues --- 0.35678 0.35798 0.35947 0.35994 0.36881 Eigenvalues --- 0.37305 0.38145 0.40720 0.41202 0.41859 Eigenvalues --- 0.42417 0.42930 0.44785 0.45097 0.45637 Eigenvalues --- 0.45905 0.46102 0.46256 0.46656 0.47009 Eigenvalues --- 0.47439 0.47923 0.48451 0.49712 0.50707 Eigenvalues --- 0.51465 0.51749 0.53674 0.53961 0.58617 Eigenvalues --- 0.63026 0.63235 1.25659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.17028292D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.03985 0.19364 -0.15186 -0.07788 -0.00375 Iteration 1 RMS(Cart)= 0.00007097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 0.00000 0.00000 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57977 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66760 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84602 0.00000 0.00000 0.00000 0.00000 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57702 0.00000 0.00000 0.00000 0.00000 2.57702 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97985 0.00000 0.00000 0.00000 0.00000 2.97985 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85484 0.00000 0.00000 0.00000 0.00000 2.85484 R25 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62494 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86591 0.00000 0.00000 -0.00001 -0.00001 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10775 0.00000 0.00000 0.00001 0.00001 2.10776 A5 2.26569 0.00000 0.00000 -0.00001 -0.00001 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89751 0.00000 0.00000 0.00000 -0.00001 1.89750 A17 1.85446 0.00000 0.00000 0.00001 0.00001 1.85447 A18 1.92343 0.00000 0.00000 0.00000 -0.00001 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89651 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91916 0.00000 0.00000 0.00000 0.00001 1.91916 A22 1.92330 0.00000 0.00000 0.00000 -0.00001 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A24 1.90798 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93539 0.00000 0.00000 0.00000 0.00000 1.93539 A29 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91089 0.00000 0.00000 0.00000 0.00000 1.91089 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.93174 0.00000 0.00000 0.00000 0.00000 1.93175 A36 1.89657 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13662 0.00000 0.00000 0.00000 0.00000 2.13662 A41 2.16654 0.00000 0.00001 0.00000 0.00000 2.16655 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10513 0.00000 0.00000 0.00000 0.00001 2.10514 A44 2.24625 0.00000 0.00000 0.00000 0.00000 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08760 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20656 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09715 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07522 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06172 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15171 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D2 3.11519 0.00000 0.00000 -0.00001 -0.00001 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11205 0.00000 0.00000 0.00001 0.00001 -3.11204 D5 1.23329 0.00000 -0.00003 0.00000 -0.00003 1.23326 D6 -0.87110 0.00000 -0.00003 0.00000 -0.00003 -0.87113 D7 -2.96873 0.00000 -0.00003 0.00000 -0.00003 -2.96876 D8 0.00133 0.00000 0.00000 -0.00003 -0.00003 0.00129 D9 3.11985 0.00000 0.00000 -0.00001 -0.00001 3.11984 D10 -0.00256 0.00000 0.00000 0.00001 0.00001 -0.00255 D11 -3.13553 0.00000 0.00000 0.00002 0.00001 -3.13552 D12 -3.11834 0.00000 0.00000 -0.00002 -0.00002 -3.11836 D13 0.03187 0.00000 0.00000 -0.00001 -0.00001 0.03185 D14 -1.56243 0.00000 0.00003 0.00004 0.00007 -1.56236 D15 2.57632 0.00000 0.00003 0.00005 0.00008 2.57640 D16 0.53797 0.00000 0.00003 0.00005 0.00008 0.53805 D17 1.55083 0.00000 0.00003 0.00007 0.00010 1.55093 D18 -0.59360 0.00000 0.00003 0.00008 0.00011 -0.59349 D19 -2.63195 0.00000 0.00003 0.00008 0.00011 -2.63184 D20 0.00028 0.00000 0.00000 0.00005 0.00005 0.00033 D21 3.13419 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00176 0.00000 0.00000 -0.00004 -0.00004 -0.00180 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00252 0.00000 0.00000 0.00002 0.00002 0.00254 D25 3.13512 0.00000 0.00000 0.00001 0.00001 3.13513 D26 -0.00717 0.00000 0.00000 0.00000 0.00000 -0.00717 D27 -3.12140 0.00000 0.00000 0.00001 0.00001 -3.12139 D28 0.01242 0.00000 0.00000 0.00000 0.00001 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90990 0.00000 0.00000 0.00002 0.00002 0.90992 D31 3.02351 0.00000 0.00000 0.00002 0.00002 3.02352 D32 -1.14111 0.00000 0.00000 0.00002 0.00002 -1.14109 D33 3.03993 0.00000 -0.00001 0.00002 0.00001 3.03994 D34 -1.12965 0.00000 -0.00001 0.00001 0.00000 -1.12965 D35 0.98892 0.00000 -0.00001 0.00001 0.00000 0.98893 D36 -1.15727 0.00000 -0.00001 0.00001 0.00000 -1.15727 D37 0.95634 0.00000 -0.00001 0.00001 0.00000 0.95634 D38 3.07491 0.00000 -0.00001 0.00001 0.00000 3.07491 D39 -1.05216 0.00000 0.00000 0.00000 0.00000 -1.05216 D40 1.08382 0.00000 0.00000 -0.00001 0.00000 1.08381 D41 -3.13621 0.00000 0.00001 -0.00001 0.00000 -3.13621 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02727 0.00000 0.00000 -0.00001 0.00000 -1.02728 D44 1.03588 0.00000 0.00000 -0.00001 0.00000 1.03588 D45 1.00849 0.00000 0.00000 0.00000 0.00000 1.00849 D46 -3.13872 0.00000 0.00000 -0.00001 0.00000 -3.13872 D47 -1.07556 0.00000 0.00000 -0.00001 0.00000 -1.07556 D48 -0.01456 0.00000 -0.00001 0.00000 -0.00001 -0.01457 D49 -3.14129 0.00000 -0.00001 0.00000 -0.00001 -3.14130 D50 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 D51 -1.05859 0.00000 0.00000 0.00000 0.00000 -1.05859 D52 -2.10885 0.00000 0.00000 0.00000 0.00000 -2.10885 D53 1.04761 0.00000 0.00000 0.00000 0.00000 1.04760 D54 1.00684 0.00000 0.00000 0.00000 0.00000 1.00683 D55 3.10217 0.00000 -0.00001 0.00000 0.00000 3.10217 D56 -1.09059 0.00000 0.00000 0.00000 0.00000 -1.09059 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 -0.00001 0.00001 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08050 0.00000 -0.00001 0.00001 0.00000 3.08050 D61 -1.10735 0.00000 -0.00001 0.00001 0.00000 -1.10735 D62 0.98308 0.00000 -0.00001 0.00001 0.00000 0.98308 D63 2.35663 0.00000 0.00002 0.00005 0.00006 2.35670 D64 -0.81470 0.00000 0.00002 0.00004 0.00005 -0.81465 D65 -1.76882 0.00000 0.00002 0.00005 0.00006 -1.76876 D66 1.34303 0.00000 0.00002 0.00003 0.00005 1.34308 D67 0.29751 0.00000 0.00002 0.00005 0.00006 0.29757 D68 -2.87383 0.00000 0.00002 0.00003 0.00005 -2.87378 D69 -0.01182 0.00000 0.00000 0.00000 0.00000 -0.01183 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10426 0.00000 0.00000 -0.00001 -0.00001 3.10424 D72 -0.02285 0.00000 0.00000 -0.00001 -0.00001 -0.02285 D73 2.87704 0.00000 -0.00003 -0.00009 -0.00012 2.87691 D74 -0.26753 0.00000 -0.00003 -0.00009 -0.00012 -0.26766 D75 -0.27979 0.00000 -0.00004 -0.00009 -0.00013 -0.27992 D76 2.85883 0.00000 -0.00004 -0.00009 -0.00013 2.85870 D77 3.12799 0.00000 0.00000 0.00000 -0.00001 3.12798 D78 -0.03261 0.00000 0.00000 -0.00001 -0.00001 -0.03262 D79 -0.01067 0.00000 0.00000 -0.00001 -0.00001 -0.01068 D80 3.11192 0.00000 0.00000 -0.00001 -0.00001 3.11190 D81 -3.13101 0.00000 0.00000 0.00000 0.00001 -3.13100 D82 0.00274 0.00000 0.00000 0.00000 0.00000 0.00275 D83 0.00769 0.00000 0.00000 0.00000 0.00001 0.00769 D84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00611 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11670 0.00000 0.00000 0.00001 0.00001 -3.11670 D88 0.01554 0.00000 0.00000 0.00000 0.00001 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D92 -3.13073 0.00000 0.00000 0.00000 0.00001 -3.13073 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.13819 0.00000 0.00000 0.00000 0.00000 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00001 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 -0.00001 0.00000 -3.14088 D119 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000381 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-3.365398D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976842 7.971775 6.696942 2 9 0 -2.016904 10.811568 2.783786 3 9 0 2.367128 9.375148 -0.102699 4 8 0 1.104926 8.434484 4.445318 5 7 0 1.123577 11.229117 5.090316 6 7 0 2.132037 10.951810 5.961979 7 7 0 2.710037 12.671587 4.595494 8 7 0 -0.486140 7.370477 6.501441 9 7 0 3.756466 4.178450 12.018933 10 6 0 3.052644 11.841722 5.621953 11 6 0 1.492165 12.253337 4.288005 12 6 0 -0.101628 10.449358 5.099344 13 6 0 -0.045960 9.200647 4.160445 14 6 0 -1.344573 8.331303 4.371057 15 6 0 -1.359596 7.097169 3.445111 16 6 0 -1.466045 7.884011 5.808919 17 6 0 -2.189190 7.268072 8.064059 18 6 0 -0.867238 7.020413 7.787387 19 6 0 2.976411 4.663356 11.304149 20 6 0 0.121782 6.424055 8.703186 21 6 0 -0.119268 6.345689 10.086488 22 6 0 0.809582 5.768331 10.940898 23 6 0 2.014222 5.258744 10.425493 24 6 0 2.270089 5.339678 9.046607 25 6 0 1.332018 5.916408 8.199920 26 6 0 0.066135 9.652613 2.700973 27 6 0 1.181177 9.301657 1.931650 28 6 0 1.278877 9.730865 0.613864 29 6 0 0.301637 10.509741 0.007375 30 6 0 -0.815228 10.868074 0.761497 31 6 0 -0.909887 10.437933 2.077692 32 1 0 4.001848 11.898710 6.136850 33 1 0 0.851019 12.655918 3.516917 34 1 0 0.959394 8.016140 5.316002 35 1 0 -2.207897 8.958542 4.135390 36 1 0 -2.739759 7.060802 8.969442 37 1 0 -1.032848 6.754674 10.504470 38 1 0 0.614458 5.716020 12.006289 39 1 0 3.199298 4.948550 8.647084 40 1 0 1.528484 5.971241 7.135943 41 1 0 1.965357 8.698112 2.368566 42 1 0 0.415273 10.824679 -1.023403 43 1 0 -1.611399 11.473770 0.343771 44 1 0 -0.931401 11.097834 4.814971 45 1 0 -0.249468 10.125204 6.129807 46 1 0 -0.472630 6.483959 3.617453 47 1 0 -2.247824 6.489281 3.636581 48 1 0 -1.373678 7.401976 2.396243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929371 0.000000 3 F 8.761427 5.441951 0.000000 4 O 4.684522 4.261108 4.812740 0.000000 5 N 5.477679 3.918807 5.652524 2.868160 0.000000 6 N 5.959985 5.228220 6.270682 3.113221 1.361501 7 N 7.671044 5.393137 5.749532 4.533429 2.200551 8 N 2.569704 5.292003 7.468233 2.809135 4.412659 9 N 9.383514 12.752176 13.261595 9.083178 10.229845 10 C 7.244777 5.900569 6.271009 4.097236 2.092658 11 C 6.641293 4.081047 5.322388 3.841658 1.352252 12 C 4.117960 3.026761 5.857468 2.437876 1.452320 13 C 4.066204 2.893937 4.901820 1.411630 2.519359 14 C 2.864141 3.020459 5.906000 2.452796 3.873813 15 C 3.735616 3.829642 5.627132 2.977028 5.093706 16 C 1.754650 4.245640 7.201662 2.961810 4.290951 17 C 1.727600 6.361394 9.586227 5.030607 5.958813 18 C 2.558239 6.382054 8.846432 4.130188 5.380587 19 C 8.222725 11.633154 12.356714 8.047820 9.227888 20 C 4.002740 7.672258 9.554797 4.810180 6.094673 21 C 4.722171 8.767813 10.916929 6.138771 7.096074 22 C 6.099453 9.998086 11.721609 7.027670 8.009249 23 C 6.795097 10.270322 11.309826 6.831883 8.056222 24 C 6.322906 9.356431 10.000212 5.666329 7.186947 25 C 5.004972 8.031960 9.053609 4.526512 6.159380 26 C 5.296480 2.385181 3.637600 2.367628 3.051641 27 C 6.462640 3.637813 2.355941 2.660137 3.700756 28 C 7.629507 4.091289 1.350662 4.048568 4.723081 29 C 7.870198 3.629764 2.359167 4.964606 5.198979 30 C 6.949147 2.353055 3.619813 4.814550 4.756889 31 C 5.629539 1.365158 4.077063 3.698504 3.719792 32 H 8.027243 6.974976 6.926229 4.822271 3.134968 33 H 6.834200 3.487706 5.115042 4.329770 2.141410 34 H 4.171680 4.804673 5.761159 0.976874 3.225075 35 H 2.850708 2.301525 6.250265 3.368307 4.143201 36 H 2.459743 7.270014 10.664907 6.093956 6.880976 37 H 4.444964 8.776999 11.442847 6.641171 7.347371 38 H 6.795221 10.860167 12.770617 8.049775 8.859126 39 H 7.147562 9.796019 9.841036 5.847475 7.510308 40 H 4.949022 7.412139 8.042876 3.672387 5.656306 41 H 6.609670 4.527417 2.593637 2.263347 3.810840 42 H 8.902205 4.517781 2.599725 6.007959 6.167887 43 H 7.381815 2.560590 4.520201 5.782592 5.483579 44 H 4.183048 2.320771 6.166962 3.372938 2.077495 45 H 3.521004 3.845879 6.800978 2.744162 2.045585 46 H 4.238860 4.669901 5.501157 2.641702 5.218594 47 H 3.477796 4.411660 6.603653 3.959647 5.995476 48 H 4.625022 3.491310 4.912407 3.377611 5.304839 6 7 8 9 10 6 N 0.000000 7 N 2.271344 0.000000 8 N 4.468983 6.476878 0.000000 9 N 9.230594 11.328541 7.657118 0.000000 10 C 1.324794 1.363699 5.769621 10.007121 0.000000 11 C 2.214858 1.323893 5.714482 11.406055 2.093785 12 C 2.446601 3.619065 3.404884 10.103954 3.487295 13 C 3.325022 4.453338 3.003921 10.071581 4.325810 14 C 4.635182 5.943762 2.489704 10.087457 5.763966 15 C 5.777922 6.997102 3.190419 10.402088 6.835004 16 C 4.730857 6.467839 1.305188 8.920206 6.009740 17 C 6.054888 8.076593 2.313578 7.780592 7.372855 18 C 5.271019 7.410860 1.386159 6.881960 6.580243 19 C 8.294359 10.450300 6.510281 1.163845 9.155441 20 C 5.661793 7.912260 2.472442 5.408127 6.887312 21 C 6.579992 8.841548 3.746645 4.842786 7.758832 22 C 7.308007 9.567174 4.894338 3.517670 8.379056 23 C 7.235180 9.456389 5.109737 2.596440 8.215103 24 C 6.405467 8.588530 4.266007 3.520297 7.390347 25 C 5.568095 7.779670 2.881813 4.845957 6.686988 26 C 4.073085 4.437751 4.467293 11.419692 4.716307 27 C 4.457656 4.559595 5.233774 11.603131 4.855168 28 C 5.551659 5.152615 6.584092 12.924525 5.716897 29 C 6.245247 5.614695 7.255926 14.010661 6.392628 30 C 5.978160 5.511776 6.729668 13.870159 6.287483 31 C 4.960349 4.942913 5.399852 12.640579 5.498551 32 H 2.103186 2.154506 6.385910 9.708837 1.081367 33 H 3.243967 2.149307 6.215406 12.352869 3.152974 34 H 3.226536 5.025642 1.977805 8.214667 4.371542 35 H 5.113176 6.179359 3.329354 10.980581 6.180282 36 H 6.922367 8.961731 3.356446 7.733581 8.222823 37 H 6.947421 9.161607 4.086850 5.645180 8.149127 38 H 8.139424 10.377439 5.852512 3.498070 9.177621 39 H 6.662429 8.734990 4.904280 3.503264 7.529193 40 H 5.152527 7.262547 2.533606 5.658763 6.251222 41 H 4.244944 4.615437 4.985289 10.805785 4.652848 42 H 7.194373 6.344211 8.328706 15.014608 7.221555 43 H 6.771264 6.179540 7.484659 14.776504 7.053218 44 H 3.274386 3.973026 4.115292 11.034085 4.132457 45 H 2.526462 4.194861 2.789740 9.278642 3.756101 46 H 5.678273 7.026569 3.017198 9.684291 6.719464 47 H 6.671193 7.982531 3.476702 10.566705 7.790076 48 H 6.132359 7.020130 4.200162 11.371265 7.050452 11 12 13 14 15 11 C 0.000000 12 C 2.540234 0.000000 13 C 3.420675 1.563301 0.000000 14 C 4.841109 2.561537 1.576868 0.000000 15 C 5.952233 3.944127 2.581077 1.542948 0.000000 16 C 5.491374 2.991009 2.543155 1.510719 2.493600 17 C 7.256985 4.823695 4.854533 3.934730 4.695968 18 C 6.722793 4.423731 4.310757 3.690202 4.370775 19 C 10.442081 9.025062 8.986336 8.955026 9.299940 20 C 7.439912 5.407463 5.326734 4.955313 5.504082 21 C 8.433233 6.458484 6.578309 6.173344 6.797869 22 C 9.315696 7.540959 7.647698 7.373738 7.915679 23 C 9.320173 7.732216 7.683344 7.574847 7.967947 24 C 8.429005 6.878572 6.644227 6.623924 6.902184 25 C 7.448852 5.675962 5.385389 5.258902 5.589919 26 C 3.363926 2.532810 1.531958 2.554435 3.019394 27 C 3.789662 3.605148 2.546290 3.643036 3.688612 28 C 4.461801 4.747794 3.822899 4.791426 4.681223 29 C 4.772974 5.108270 4.368357 5.147556 5.120876 30 C 4.436133 4.416046 3.863280 4.443461 4.660241 31 C 3.735108 3.127905 2.571984 3.144259 3.637688 32 H 3.137275 4.473875 5.250759 6.665481 7.684096 33 H 1.080610 2.877590 3.627341 4.924681 5.982614 34 H 4.392546 2.663317 1.936261 2.510082 3.118085 35 H 4.956756 2.754652 2.175595 1.092839 2.158891 36 H 8.172359 5.780978 5.912863 4.970499 5.694244 37 H 8.674988 6.613112 6.870472 6.340479 7.075211 38 H 10.152772 8.403759 8.610229 8.305075 8.893719 39 H 8.676161 7.330856 6.981544 7.097477 7.242969 40 H 6.897593 5.182522 4.664925 4.633459 4.819851 41 H 4.067896 3.846613 2.740213 3.885892 3.844123 42 H 5.604625 6.155979 5.451834 6.197919 6.083758 43 H 5.079057 5.093555 4.710062 5.115206 5.369948 44 H 2.736157 1.090831 2.193566 2.832220 4.250316 45 H 3.309754 1.090315 2.185088 2.740536 4.196305 46 H 6.131539 4.249474 2.803084 2.177357 1.091988 47 H 6.901899 4.735825 3.531875 2.179073 1.093224 48 H 5.943696 4.267481 2.847886 2.182748 1.092351 16 17 18 19 20 16 C 0.000000 17 C 2.447034 0.000000 18 C 2.240247 1.373114 0.000000 19 C 7.765667 6.630698 5.718126 0.000000 20 C 3.609633 2.541937 1.473937 4.244287 0.000000 21 C 4.741080 3.037365 2.510095 3.727757 1.406333 22 C 5.999315 4.417925 3.784715 2.459282 2.431131 23 C 6.349570 5.223260 4.285544 1.432596 2.811693 24 C 5.560121 4.956740 3.775357 2.460243 2.430850 25 C 4.173428 3.774170 2.495142 3.729665 1.405579 26 C 3.890354 6.287704 5.802695 10.362288 6.815661 27 C 4.904153 7.287063 6.609821 10.610392 7.433479 28 C 6.159063 8.578942 7.963152 11.951713 8.815384 29 C 6.608863 9.034534 8.606409 12.998143 9.609491 30 C 5.899548 8.256827 8.010638 12.807129 9.148646 31 C 4.555643 6.893564 6.654463 11.557532 7.814904 32 H 6.791405 7.967804 7.087315 8.950018 7.184207 33 H 5.778681 7.677778 7.276554 11.359547 8.140350 34 H 2.478543 4.245586 3.230448 7.153140 3.835276 35 H 2.122654 4.276971 4.346354 9.834469 5.719772 36 H 3.505557 1.079725 2.214774 6.623685 2.943596 37 H 4.848841 2.748874 2.735065 4.592086 2.164972 38 H 6.887385 5.080402 4.657896 2.679538 3.413873 39 H 6.199801 5.895414 4.644180 2.681605 3.413409 40 H 3.793004 4.045277 2.695296 4.602281 2.154089 41 H 4.926795 7.193325 6.340496 9.856273 6.978360 42 H 7.672517 10.100231 9.682319 14.017484 10.679802 43 H 6.540286 8.810482 8.705951 13.695240 9.918839 44 H 3.406235 5.177421 5.046259 9.938960 6.170221 45 H 2.570209 3.958164 3.573365 8.186079 4.523120 46 H 2.783800 4.830499 4.222778 8.619499 5.120703 47 H 2.697314 4.495833 4.406508 9.456121 5.593727 48 H 3.447789 5.727751 5.428306 10.284653 6.555171 21 22 23 24 25 21 C 0.000000 22 C 1.387848 0.000000 23 C 2.418295 1.405873 0.000000 24 C 2.793284 2.430054 1.404758 0.000000 25 C 2.418605 2.794248 2.418904 1.389055 0.000000 26 C 8.094192 9.139842 9.097765 7.982849 6.767577 27 C 8.770991 9.684473 9.443753 8.216180 7.125579 28 C 10.156024 11.071113 10.807805 9.559089 8.491240 29 C 10.913525 11.928156 11.791654 10.597739 9.448714 30 C 10.387097 11.500764 11.526629 10.427147 9.190201 31 C 9.028419 10.164554 10.249887 9.201642 7.934230 32 H 7.963622 8.417302 8.150599 7.381502 6.868201 33 H 9.160771 10.126997 10.188212 9.280011 8.220881 34 H 5.168312 6.059252 5.901084 4.774807 3.586740 35 H 6.826781 8.099232 8.430907 7.567601 6.189183 36 H 2.937031 4.260862 5.288462 5.297811 4.298973 37 H 1.084715 2.134922 3.395391 3.877753 3.406792 38 H 2.149528 1.084375 2.160406 3.412106 3.878594 39 H 3.877726 3.412384 2.159483 1.084449 2.150218 40 H 3.400149 3.877586 3.400696 2.144641 1.083353 41 H 8.333419 9.132595 8.760463 7.481188 6.491817 42 H 11.990695 12.994870 12.830179 11.615967 10.488148 43 H 11.110545 12.276493 12.385992 11.332801 10.063153 44 H 7.143622 8.304312 8.616822 7.830239 6.590002 45 H 5.473300 6.576513 6.874565 6.144685 4.949791 46 H 6.480155 7.469206 7.350850 6.189314 4.957608 47 H 6.793576 7.951135 8.109783 7.141534 5.828166 48 H 7.863152 8.969200 8.974417 7.858591 6.573460 26 27 28 29 30 26 C 0.000000 27 C 1.399409 0.000000 28 C 2.415137 1.389361 0.000000 29 C 2.836477 2.436369 1.389056 0.000000 30 C 2.452695 2.794378 2.387533 1.394450 0.000000 31 C 1.399224 2.384324 2.726431 2.399825 1.387931 32 H 5.686830 5.690745 6.528208 7.293234 7.291148 33 H 3.209619 3.724667 4.143273 4.150275 3.683083 34 H 3.211593 3.627063 5.015222 5.901883 5.659181 35 H 2.776780 4.057095 5.015498 5.073903 4.119344 36 H 7.340588 8.362158 9.648542 10.072930 9.250379 37 H 8.396450 9.213157 10.584227 11.228107 10.577945 38 H 10.118613 10.708703 12.097428 12.924843 12.451225 39 H 8.203727 8.253448 9.544169 10.675573 10.646110 40 H 5.946421 6.188454 7.532237 8.539299 8.372904 41 H 2.151420 1.081712 2.148677 3.409574 3.875959 42 H 3.920028 3.411531 2.150090 1.083791 2.168383 43 H 3.418645 3.877875 3.385906 2.168460 1.084090 44 H 2.748223 4.000347 4.939963 4.997922 4.061642 45 H 3.475608 4.511042 5.737331 6.159202 5.448917 46 H 3.342240 3.676469 4.757280 5.462515 5.243503 47 H 4.029446 4.751241 5.664124 5.986233 5.430678 48 H 2.689105 3.217439 3.954319 4.262813 3.872737 31 32 33 34 35 31 C 0.000000 32 H 6.537260 0.000000 33 H 3.176731 4.167150 0.000000 34 H 4.454879 5.000466 4.977549 0.000000 35 H 2.847375 7.156211 4.838395 3.509088 0.000000 36 H 7.889845 8.768021 8.598201 5.286211 5.220379 37 H 9.197396 8.419345 9.338069 5.699168 6.841268 38 H 11.099420 9.173351 10.967570 7.083041 8.968316 39 H 9.496085 7.433039 9.551783 5.052067 8.103899 40 H 7.175158 6.500046 7.631594 2.796008 5.646931 41 H 3.373220 5.347063 4.269038 3.188170 4.539333 42 H 3.394468 8.079993 4.915060 6.955000 6.080842 43 H 2.138121 8.077678 4.186864 6.579306 4.588960 44 H 2.815782 5.169691 2.699925 3.650065 2.582217 45 H 4.117474 4.606415 3.800366 2.563548 3.028902 46 H 4.265672 7.462428 6.313100 2.698766 3.066427 47 H 4.451074 8.635489 6.902504 3.929122 2.519455 48 H 3.087654 7.944119 5.814559 3.787534 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315938 0.000000 38 H 4.720344 2.459244 0.000000 39 H 6.311729 4.962159 4.307513 0.000000 40 H 4.771452 4.303621 4.961940 2.474078 0.000000 41 H 8.269853 8.885894 10.178581 7.416307 5.509498 42 H 11.134539 12.310721 13.996819 11.653240 9.558767 43 H 9.754470 11.218038 13.195471 11.604581 9.288180 44 H 6.068560 7.158472 9.114201 8.340351 6.141653 45 H 4.863706 5.577798 7.397318 6.710322 4.629129 46 H 5.840926 6.915066 8.493766 6.413869 4.080087 47 H 5.385911 6.979577 8.879336 7.559770 5.174399 48 H 6.722316 8.141161 9.957315 8.124310 5.738842 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959562 2.529404 0.000000 44 H 4.487179 5.997896 4.538211 0.000000 45 H 4.592274 7.218003 6.095220 1.771958 0.000000 46 H 3.522211 6.416211 6.075524 4.788775 4.429491 47 H 4.923179 6.899509 6.007725 4.935619 4.840407 48 H 3.581883 5.158413 4.566032 4.439056 4.755978 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773696 1.770758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275635 0.0713017 0.0647601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3147694536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.000143 -0.000010 -0.000009 Rot= 1.000000 0.000000 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. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3690. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 2762 2745. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3690. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3146 1511. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000323 -0.000000313 2 9 -0.000000105 0.000000670 0.000000568 3 9 -0.000000146 0.000000783 0.000000606 4 8 0.000000153 0.000000132 0.000001022 5 7 0.000000721 -0.000000566 0.000002603 6 7 -0.000000139 -0.000002957 -0.000002078 7 7 0.000001778 -0.000002367 -0.000000392 8 7 0.000000468 -0.000000159 -0.000000777 9 7 0.000000065 -0.000001470 -0.000000056 10 6 -0.000000483 0.000004386 0.000002201 11 6 -0.000000973 0.000000807 -0.000000256 12 6 0.000000370 0.000001900 0.000000210 13 6 -0.000000518 -0.000001134 0.000000475 14 6 0.000000875 0.000001631 -0.000000681 15 6 -0.000000168 -0.000000654 -0.000000767 16 6 -0.000000759 0.000000209 0.000000110 17 6 0.000000526 -0.000000460 0.000000486 18 6 -0.000001003 -0.000000387 0.000000431 19 6 -0.000001576 -0.000000375 -0.000001270 20 6 -0.000000336 -0.000000396 -0.000000889 21 6 -0.000000443 -0.000000583 0.000000473 22 6 -0.000000974 -0.000000638 0.000000199 23 6 0.000000485 -0.000001188 -0.000000426 24 6 0.000000079 -0.000000863 -0.000000307 25 6 -0.000000365 -0.000000352 -0.000000703 26 6 0.000000561 0.000000326 -0.000000058 27 6 -0.000000453 0.000000583 0.000000790 28 6 0.000000977 0.000000640 -0.000000991 29 6 0.000000183 0.000000744 0.000000570 30 6 -0.000000093 0.000000924 0.000000319 31 6 0.000000593 0.000000546 -0.000000610 32 1 -0.000000166 -0.000000741 0.000000716 33 1 0.000000636 0.000000156 0.000000973 34 1 -0.000000201 0.000000466 -0.000001323 35 1 0.000000468 -0.000000004 0.000000046 36 1 -0.000000150 -0.000000232 -0.000000549 37 1 0.000000006 -0.000000708 -0.000000538 38 1 -0.000000342 -0.000000910 -0.000000728 39 1 -0.000000603 -0.000000475 -0.000000388 40 1 -0.000000170 -0.000000429 -0.000000059 41 1 0.000000147 0.000000231 0.000000102 42 1 0.000000429 0.000000837 0.000000486 43 1 0.000000626 0.000000680 0.000000507 44 1 0.000000294 -0.000000152 0.000000874 45 1 -0.000000053 -0.000000174 -0.000000103 46 1 -0.000000348 0.000000571 -0.000000440 47 1 0.000000311 0.000000995 -0.000000364 48 1 0.000000078 0.000000480 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004386 RMS 0.000000859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001921 RMS 0.000000340 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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= -4.91D-10 DEPred=-3.37D-10 R= 1.46D+00 Trust test= 1.46D+00 RLast= 3.85D-04 DXMaxT set to 9.16D-02 ITU= 0 0 0 0 0 0 0 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00155 0.00228 0.00256 0.00359 0.00771 Eigenvalues --- 0.00907 0.01078 0.01229 0.01529 0.01565 Eigenvalues --- 0.01738 0.01814 0.01865 0.02003 0.02021 Eigenvalues --- 0.02084 0.02092 0.02113 0.02125 0.02130 Eigenvalues --- 0.02133 0.02159 0.02161 0.02167 0.02188 Eigenvalues --- 0.02194 0.02216 0.02225 0.02231 0.02258 Eigenvalues --- 0.02289 0.02425 0.02447 0.03009 0.04226 Eigenvalues --- 0.04455 0.04760 0.05092 0.05348 0.05393 Eigenvalues --- 0.05519 0.05550 0.05892 0.06419 0.06720 Eigenvalues --- 0.07370 0.08105 0.08438 0.09706 0.12625 Eigenvalues --- 0.15227 0.15795 0.15946 0.15986 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16006 Eigenvalues --- 0.16017 0.16060 0.16171 0.17029 0.18078 Eigenvalues --- 0.18988 0.19247 0.20221 0.22021 0.22223 Eigenvalues --- 0.22352 0.22696 0.22965 0.23111 0.23627 Eigenvalues --- 0.23888 0.24258 0.24621 0.24731 0.24969 Eigenvalues --- 0.25001 0.25027 0.25199 0.25784 0.26526 Eigenvalues --- 0.26810 0.28165 0.28703 0.29074 0.30049 Eigenvalues --- 0.31724 0.32018 0.33032 0.34329 0.34476 Eigenvalues --- 0.34537 0.34788 0.34873 0.35195 0.35327 Eigenvalues --- 0.35347 0.35386 0.35421 0.35453 0.35481 Eigenvalues --- 0.35647 0.35801 0.35949 0.36025 0.36594 Eigenvalues --- 0.36903 0.38441 0.40682 0.41192 0.41863 Eigenvalues --- 0.42427 0.42975 0.44786 0.44962 0.45637 Eigenvalues --- 0.45929 0.46096 0.46246 0.46715 0.46993 Eigenvalues --- 0.47443 0.47995 0.48538 0.49685 0.50772 Eigenvalues --- 0.51429 0.51890 0.53213 0.54231 0.58911 Eigenvalues --- 0.62763 0.63285 1.25665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.72397296D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.67699 0.47928 -0.18581 0.04105 -0.01151 Iteration 1 RMS(Cart)= 0.00001621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 0.00000 0.00000 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84602 0.00000 0.00000 0.00000 0.00000 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57702 0.00000 0.00000 0.00000 0.00000 2.57702 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97985 0.00000 0.00000 -0.00001 0.00000 2.97985 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85484 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86590 0.00000 0.00000 -0.00001 -0.00001 1.86589 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A5 2.26568 0.00000 0.00000 -0.00001 0.00000 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12136 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93539 0.00000 0.00000 0.00000 0.00000 1.93540 A29 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91089 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13662 0.00000 0.00000 0.00000 0.00000 2.13662 A41 2.16655 0.00000 0.00000 0.00000 0.00000 2.16655 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.24625 0.00000 0.00000 0.00000 0.00000 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20655 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06172 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00043 0.00000 0.00000 0.00000 0.00000 0.00044 D2 3.11518 0.00000 0.00001 -0.00001 0.00000 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11204 D5 1.23326 0.00000 0.00000 0.00001 0.00001 1.23326 D6 -0.87113 0.00000 0.00000 0.00001 0.00001 -0.87112 D7 -2.96876 0.00000 -0.00001 0.00001 0.00001 -2.96875 D8 0.00129 0.00000 0.00001 0.00001 0.00002 0.00131 D9 3.11984 0.00000 0.00001 0.00001 0.00002 3.11986 D10 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D11 -3.13552 0.00000 -0.00001 0.00000 -0.00001 -3.13553 D12 -3.11836 0.00000 0.00000 -0.00001 0.00000 -3.11836 D13 0.03185 0.00000 0.00000 -0.00001 -0.00001 0.03185 D14 -1.56236 0.00000 0.00000 0.00001 0.00001 -1.56236 D15 2.57640 0.00000 0.00000 0.00001 0.00001 2.57640 D16 0.53805 0.00000 0.00000 0.00001 0.00001 0.53806 D17 1.55093 0.00000 -0.00001 0.00002 0.00001 1.55094 D18 -0.59349 0.00000 -0.00001 0.00002 0.00001 -0.59349 D19 -2.63184 0.00000 -0.00001 0.00002 0.00001 -2.63184 D20 0.00033 0.00000 -0.00002 -0.00001 -0.00003 0.00030 D21 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00180 0.00000 0.00002 0.00001 0.00003 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00254 0.00000 -0.00001 -0.00001 -0.00002 0.00252 D25 3.13513 0.00000 0.00000 -0.00001 -0.00001 3.13512 D26 -0.00717 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12139 0.00000 0.00000 0.00001 0.00000 -3.12139 D28 0.01242 0.00000 0.00000 0.00000 0.00000 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90993 D31 3.02352 0.00000 0.00000 0.00001 0.00001 3.02353 D32 -1.14109 0.00000 0.00000 0.00001 0.00001 -1.14108 D33 3.03994 0.00000 0.00000 0.00001 0.00001 3.03994 D34 -1.12965 0.00000 0.00000 0.00001 0.00001 -1.12964 D35 0.98893 0.00000 0.00000 0.00000 0.00001 0.98893 D36 -1.15727 0.00000 0.00000 0.00000 0.00001 -1.15726 D37 0.95634 0.00000 0.00000 0.00000 0.00001 0.95634 D38 3.07491 0.00000 0.00000 0.00000 0.00000 3.07492 D39 -1.05216 0.00000 0.00000 0.00000 0.00000 -1.05217 D40 1.08381 0.00000 0.00000 0.00000 0.00000 1.08381 D41 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13622 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02728 0.00000 0.00000 0.00000 0.00000 -1.02728 D44 1.03588 0.00000 0.00000 0.00000 0.00000 1.03588 D45 1.00849 0.00000 0.00000 0.00000 0.00000 1.00849 D46 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D47 -1.07556 0.00000 0.00000 0.00000 0.00000 -1.07556 D48 -0.01457 0.00000 0.00000 0.00000 0.00000 -0.01457 D49 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D50 2.06813 0.00000 0.00000 0.00001 0.00000 2.06814 D51 -1.05859 0.00000 0.00000 0.00001 0.00000 -1.05859 D52 -2.10885 0.00000 0.00000 0.00001 0.00000 -2.10885 D53 1.04760 0.00000 0.00000 0.00000 0.00000 1.04761 D54 1.00683 0.00000 0.00000 0.00001 0.00000 1.00684 D55 3.10217 0.00000 0.00000 0.00001 0.00001 3.10217 D56 -1.09059 0.00000 0.00000 0.00001 0.00000 -1.09058 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 0.00000 0.00000 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08050 0.00000 0.00000 0.00000 0.00000 3.08050 D61 -1.10735 0.00000 0.00000 0.00000 0.00000 -1.10735 D62 0.98308 0.00000 0.00000 0.00000 0.00000 0.98308 D63 2.35670 0.00000 -0.00001 0.00002 0.00001 2.35671 D64 -0.81465 0.00000 0.00000 0.00001 0.00001 -0.81465 D65 -1.76876 0.00000 -0.00001 0.00002 0.00002 -1.76874 D66 1.34308 0.00000 0.00000 0.00001 0.00001 1.34309 D67 0.29757 0.00000 -0.00001 0.00002 0.00001 0.29758 D68 -2.87378 0.00000 0.00000 0.00001 0.00001 -2.87377 D69 -0.01183 0.00000 0.00000 0.00000 0.00000 -0.01182 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10424 0.00000 0.00000 0.00000 0.00000 3.10424 D72 -0.02285 0.00000 0.00000 0.00000 0.00000 -0.02286 D73 2.87691 0.00000 0.00001 -0.00004 -0.00003 2.87688 D74 -0.26766 0.00000 0.00001 -0.00004 -0.00003 -0.26768 D75 -0.27992 0.00000 0.00002 -0.00004 -0.00003 -0.27995 D76 2.85870 0.00000 0.00002 -0.00004 -0.00003 2.85867 D77 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D78 -0.03262 0.00000 0.00000 0.00000 0.00000 -0.03263 D79 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D82 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D83 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11670 0.00000 0.00000 0.00000 0.00000 -3.11669 D88 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D92 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13938 0.00000 0.00000 0.00000 0.00000 3.13937 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.437494D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976844 7.971753 6.696937 2 9 0 -2.016894 10.811577 2.783796 3 9 0 2.367123 9.375144 -0.102704 4 8 0 1.104931 8.434484 4.445320 5 7 0 1.123581 11.229122 5.090311 6 7 0 2.132052 10.951818 5.961960 7 7 0 2.710024 12.671606 4.595476 8 7 0 -0.486136 7.370475 6.501442 9 7 0 3.756457 4.178445 12.018945 10 6 0 3.052639 11.841755 5.621943 11 6 0 1.492152 12.253347 4.287998 12 6 0 -0.101621 10.449358 5.099346 13 6 0 -0.045954 9.200647 4.160447 14 6 0 -1.344567 8.331305 4.371059 15 6 0 -1.359594 7.097174 3.445109 16 6 0 -1.466041 7.884009 5.808920 17 6 0 -2.189192 7.268050 8.064055 18 6 0 -0.867237 7.020403 7.787386 19 6 0 2.976404 4.663351 11.304158 20 6 0 0.121782 6.424047 8.703187 21 6 0 -0.119262 6.345704 10.086492 22 6 0 0.809586 5.768347 10.940905 23 6 0 2.014217 5.258739 10.425500 24 6 0 2.270079 5.339651 9.046612 25 6 0 1.332010 5.916380 8.199922 26 6 0 0.066140 9.652613 2.700975 27 6 0 1.181177 9.301654 1.931648 28 6 0 1.278875 9.730863 0.613862 29 6 0 0.301636 10.509744 0.007376 30 6 0 -0.815225 10.868080 0.761503 31 6 0 -0.909882 10.437937 2.077697 32 1 0 4.001845 11.898750 6.136835 33 1 0 0.850998 12.655923 3.516915 34 1 0 0.959390 8.016136 5.316000 35 1 0 -2.207889 8.958548 4.135392 36 1 0 -2.739763 7.060770 8.969434 37 1 0 -1.032834 6.754707 10.504471 38 1 0 0.614468 5.716054 12.006298 39 1 0 3.199280 4.948507 8.647089 40 1 0 1.528471 5.971196 7.135943 41 1 0 1.965356 8.698106 2.368561 42 1 0 0.415272 10.824682 -1.023401 43 1 0 -1.611394 11.473779 0.343780 44 1 0 -0.931397 11.097832 4.814980 45 1 0 -0.249456 10.125204 6.129810 46 1 0 -0.472631 6.483959 3.617451 47 1 0 -2.247826 6.489292 3.636577 48 1 0 -1.373672 7.401983 2.396242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929379 0.000000 3 F 8.761428 5.441951 0.000000 4 O 4.684526 4.261106 4.812743 0.000000 5 N 5.477699 3.918793 5.652525 2.868164 0.000000 6 N 5.960016 5.228207 6.270671 3.113221 1.361500 7 N 7.671064 5.393111 5.749534 4.533440 2.200551 8 N 2.569704 5.292003 7.468235 2.809137 4.412668 9 N 9.383511 12.752176 13.261610 9.083185 10.229860 10 C 7.244805 5.900551 6.271019 4.097256 2.092658 11 C 6.641307 4.081021 5.322396 3.841667 1.352253 12 C 4.117977 3.026755 5.857471 2.437876 1.452320 13 C 4.066212 2.893936 4.901821 1.411629 2.519359 14 C 2.864143 3.020459 5.905997 2.452794 3.873812 15 C 3.735609 3.829644 5.627126 2.977029 5.093706 16 C 1.754650 4.245641 7.201662 2.961811 4.290958 17 C 1.727600 6.361399 9.586230 5.030612 5.958834 18 C 2.558239 6.382055 8.846435 4.130191 5.380603 19 C 8.222722 11.633154 12.356728 8.047826 9.227903 20 C 4.002738 7.672258 9.554802 4.810184 6.094688 21 C 4.722170 8.767804 10.916929 6.138768 7.096073 22 C 6.099452 9.998079 11.721613 7.027669 8.009251 23 C 6.795095 10.270322 11.309837 6.831889 8.056237 24 C 6.322905 9.356440 10.000230 5.666343 7.186977 25 C 5.004971 8.031969 9.053624 4.526527 6.159411 26 C 5.296485 2.385180 3.637600 2.367629 3.051637 27 C 6.462643 3.637813 2.355941 2.660140 3.700756 28 C 7.629510 4.091289 1.350662 4.048571 4.723080 29 C 7.870200 3.629765 2.359168 4.964608 5.198973 30 C 6.949151 2.353056 3.619814 4.814551 4.756879 31 C 5.629545 1.365159 4.077063 3.698505 3.719783 32 H 8.027273 6.974958 6.926236 4.822289 3.134967 33 H 6.834206 3.487675 5.115056 4.329778 2.141411 34 H 4.171678 4.804666 5.761161 0.976873 3.225084 35 H 2.850714 2.301523 6.250260 3.368304 4.143195 36 H 2.459744 7.270021 10.664910 6.093961 6.881001 37 H 4.444962 8.776981 11.442839 6.641160 7.347356 38 H 6.795219 10.860154 12.770617 8.049770 8.859119 39 H 7.147560 9.796033 9.841060 5.847494 7.510347 40 H 4.949021 7.412158 8.042898 3.672414 5.656353 41 H 6.609672 4.527416 2.593637 2.263350 3.810846 42 H 8.902206 4.517782 2.599725 6.007961 6.167880 43 H 7.381819 2.560590 4.520202 5.782592 5.483567 44 H 4.183060 2.320765 6.166969 3.372937 2.077494 45 H 3.521027 3.845875 6.800979 2.744158 2.045587 46 H 4.238849 4.669904 5.501156 2.641707 5.218599 47 H 3.477781 4.411657 6.603644 3.959648 5.995474 48 H 4.625016 3.491313 4.912397 3.377610 5.304834 6 7 8 9 10 6 N 0.000000 7 N 2.271344 0.000000 8 N 4.469000 6.476893 0.000000 9 N 9.230619 11.328579 7.657120 0.000000 10 C 1.324795 1.363698 5.769644 10.007163 0.000000 11 C 2.214859 1.323894 5.714490 11.406079 2.093785 12 C 2.446602 3.619063 3.404886 10.103958 3.487295 13 C 3.325020 4.453338 3.003922 10.071586 4.325818 14 C 4.635184 5.943760 2.489705 10.087460 5.763973 15 C 5.777924 6.997101 3.190422 10.402096 6.835017 16 C 4.730872 6.467848 1.305189 8.920207 6.009758 17 C 6.054923 8.076619 2.313579 7.780588 7.372888 18 C 5.271047 7.410883 1.386160 6.881959 6.580274 19 C 8.294385 10.450336 6.510283 1.163846 9.155483 20 C 5.661821 7.912287 2.472442 5.408127 6.887347 21 C 6.580004 8.841558 3.746643 4.842786 7.758848 22 C 7.308021 9.567190 4.894337 3.517670 8.379077 23 C 7.235207 9.456423 5.109738 2.596440 8.215144 24 C 6.405508 8.588581 4.266011 3.520296 7.390407 25 C 5.568139 7.779719 2.881819 4.845957 6.687048 26 C 4.073076 4.437744 4.467294 11.419699 4.716309 27 C 4.457647 4.559597 5.233775 11.603141 4.855179 28 C 5.551648 5.152611 6.584094 12.924537 5.716902 29 C 6.245232 5.614680 7.255928 14.010671 6.392623 30 C 5.978144 5.511754 6.729669 13.870166 6.287471 31 C 4.960336 4.942894 5.399852 12.640584 5.498541 32 H 2.103185 2.154506 6.385936 9.708890 1.081367 33 H 3.243967 2.149307 6.215408 12.352888 3.152973 34 H 3.226550 5.025661 1.977801 8.214677 4.371573 35 H 5.113175 6.179348 3.329354 10.980583 6.180280 36 H 6.922407 8.961761 3.356446 7.733575 8.222860 37 H 6.947420 9.161600 4.086843 5.645181 8.149125 38 H 8.139429 10.377444 5.852510 3.498070 9.177629 39 H 6.662479 8.735055 4.904286 3.503263 7.529268 40 H 5.152586 7.262613 2.533617 5.658761 6.251300 41 H 4.244940 4.615450 4.985291 10.805798 4.652871 42 H 7.194357 6.344194 8.328707 15.014619 7.221547 43 H 6.771247 6.179512 7.484659 14.776508 7.053199 44 H 3.274386 3.973021 4.115289 11.034084 4.132451 45 H 2.526468 4.194862 2.789741 9.278641 3.756103 46 H 5.678279 7.026578 3.017200 9.684300 6.719486 47 H 6.671197 7.982529 3.476706 10.566717 7.790088 48 H 6.132354 7.020123 4.200164 11.371271 7.050457 11 12 13 14 15 11 C 0.000000 12 C 2.540231 0.000000 13 C 3.420675 1.563301 0.000000 14 C 4.841104 2.561536 1.576866 0.000000 15 C 5.952230 3.944127 2.581077 1.542949 0.000000 16 C 5.491378 2.991013 2.543157 1.510720 2.493600 17 C 7.257002 4.823709 4.854539 3.934733 4.695965 18 C 6.722807 4.423739 4.310761 3.690203 4.370775 19 C 10.442104 9.025065 8.986340 8.955029 9.299947 20 C 7.439929 5.407468 5.326738 4.955315 5.504085 21 C 8.433234 6.458476 6.578304 6.173343 6.797874 22 C 9.315701 7.540953 7.647695 7.373738 7.915685 23 C 9.320194 7.732219 7.683348 7.574850 7.967954 24 C 8.429043 6.878588 6.644239 6.623930 6.902190 25 C 7.448888 5.675981 5.385402 5.258908 5.589923 26 C 3.363922 2.532811 1.531959 2.554433 3.019391 27 C 3.789668 3.605150 2.546291 3.643032 3.688606 28 C 4.461803 4.747797 3.822900 4.791423 4.681218 29 C 4.772966 5.108270 4.368357 5.147553 5.120872 30 C 4.436116 4.416044 3.863280 4.443459 4.660238 31 C 3.735092 3.127904 2.571984 3.144258 3.637686 32 H 3.137275 4.473874 5.250766 6.665489 7.684110 33 H 1.080610 2.877586 3.627339 4.924671 5.982606 34 H 4.392559 2.663316 1.936256 2.510073 3.118078 35 H 4.956742 2.754648 2.175592 1.092838 2.158891 36 H 8.172380 5.780995 5.912870 4.970501 5.694239 37 H 8.674971 6.613092 6.870458 6.340472 7.075213 38 H 10.152767 8.403745 8.610222 8.305072 8.893726 39 H 8.676211 7.330879 6.981561 7.097486 7.242975 40 H 6.897647 5.182554 4.664949 4.633470 4.819854 41 H 4.067911 3.846617 2.740214 3.885888 3.844116 42 H 5.604616 6.155979 5.451834 6.197916 6.083753 43 H 5.079034 5.093552 4.710061 5.115204 5.369947 44 H 2.736150 1.090830 2.193566 2.832215 4.250314 45 H 3.309753 1.090315 2.185088 2.740537 4.196307 46 H 6.131545 4.249477 2.803086 2.177357 1.091987 47 H 6.901892 4.735823 3.531873 2.179072 1.093223 48 H 5.943687 4.267480 2.847884 2.182748 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447036 0.000000 18 C 2.240248 1.373113 0.000000 19 C 7.765668 6.630694 5.718125 0.000000 20 C 3.609634 2.541935 1.473937 4.244286 0.000000 21 C 4.741078 3.037365 2.510094 3.727756 1.406333 22 C 5.999314 4.417923 3.784714 2.459282 2.431131 23 C 6.349571 5.223256 4.285543 1.432595 2.811693 24 C 5.560125 4.956736 3.775357 2.460242 2.430850 25 C 4.173433 3.774166 2.495143 3.729664 1.405579 26 C 3.890355 6.287709 5.802698 10.362294 6.815665 27 C 4.904153 7.287067 6.609824 10.610402 7.433484 28 C 6.159064 8.578945 7.963155 11.951724 8.815388 29 C 6.608863 9.034537 8.606411 12.998152 9.609495 30 C 5.899548 8.256832 8.010641 12.807134 9.148648 31 C 4.555644 6.893569 6.654465 11.557536 7.814907 32 H 6.791425 7.967841 7.087351 8.950070 7.184248 33 H 5.778679 7.677787 7.276562 11.359565 8.140360 34 H 2.478537 4.245587 3.230449 7.153149 3.835279 35 H 2.122655 4.276975 4.346356 9.834470 5.719773 36 H 3.505558 1.079724 2.214773 6.623678 2.943594 37 H 4.848834 2.748875 2.735063 4.592086 2.164971 38 H 6.887382 5.080401 4.657895 2.679538 3.413874 39 H 6.199806 5.895409 4.644180 2.681605 3.413409 40 H 3.793013 4.045273 2.695297 4.602280 2.154089 41 H 4.926795 7.193328 6.340499 9.856285 6.978366 42 H 7.672517 10.100233 9.682321 14.017493 10.679805 43 H 6.540286 8.810485 8.705952 13.695244 9.918840 44 H 3.406233 5.177428 5.046261 9.938958 6.170220 45 H 2.570215 3.958182 3.573374 8.186078 4.523123 46 H 2.783799 4.830493 4.222776 8.619508 5.120705 47 H 2.697313 4.495827 4.406509 9.456132 5.593732 48 H 3.447789 5.727749 5.428306 10.284659 6.555173 21 22 23 24 25 21 C 0.000000 22 C 1.387848 0.000000 23 C 2.418295 1.405873 0.000000 24 C 2.793285 2.430054 1.404758 0.000000 25 C 2.418606 2.794249 2.418904 1.389055 0.000000 26 C 8.094189 9.139841 9.097771 7.982863 6.767591 27 C 8.770990 9.684474 9.443762 8.216196 7.125594 28 C 10.156023 11.071115 10.807815 9.559105 8.491255 29 C 10.913521 11.928156 11.791662 10.597754 9.448728 30 C 10.387092 11.500762 11.526634 10.427159 9.190214 31 C 9.028413 10.164551 10.249891 9.201654 7.934242 32 H 7.963644 8.417330 8.150648 7.381571 6.868267 33 H 9.160765 10.126996 10.188227 9.280042 8.220910 34 H 5.168310 6.059253 5.901092 4.774823 3.586757 35 H 6.826778 8.099230 8.430908 7.567607 6.189189 36 H 2.937033 4.260861 5.288456 5.297803 4.298966 37 H 1.084714 2.134922 3.395391 3.877753 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878594 39 H 3.877726 3.412384 2.159482 1.084448 2.150218 40 H 3.400149 3.877586 3.400695 2.144641 1.083352 41 H 8.333419 9.132599 8.760473 7.481205 6.491832 42 H 11.990692 12.994869 12.830187 11.615982 10.488161 43 H 11.110538 12.276488 12.385995 11.332813 10.063164 44 H 7.143607 8.304300 8.616820 7.830249 6.590014 45 H 5.473290 6.576504 6.874565 6.144697 4.949807 46 H 6.480160 7.469214 7.350857 6.189320 4.957611 47 H 6.793585 7.951146 8.109793 7.141541 5.828170 48 H 7.863155 8.969205 8.974423 7.858596 6.573463 26 27 28 29 30 26 C 0.000000 27 C 1.399409 0.000000 28 C 2.415137 1.389361 0.000000 29 C 2.836477 2.436369 1.389055 0.000000 30 C 2.452695 2.794378 2.387533 1.394450 0.000000 31 C 1.399224 2.384323 2.726430 2.399825 1.387930 32 H 5.686830 5.690753 6.528210 7.293226 7.291134 33 H 3.209615 3.724676 4.143280 4.150270 3.683066 34 H 3.211590 3.627063 5.015223 5.901882 5.659178 35 H 2.776776 4.057090 5.015493 5.073898 4.119340 36 H 7.340594 8.362162 9.648545 10.072934 9.250383 37 H 8.396437 9.213147 10.584217 11.228095 10.577931 38 H 10.118607 10.708700 12.097426 12.924838 12.451217 39 H 8.203747 8.253470 9.544193 10.675595 10.646129 40 H 5.946444 6.188477 7.532260 8.539321 8.372925 41 H 2.151420 1.081712 2.148677 3.409573 3.875959 42 H 3.920027 3.411531 2.150089 1.083790 2.168383 43 H 3.418645 3.877874 3.385906 2.168460 1.084089 44 H 2.748227 4.000353 4.939969 4.997926 4.061645 45 H 3.475608 4.511043 5.737332 6.159202 5.448916 46 H 3.342241 3.676468 4.757280 5.462515 5.243504 47 H 4.029441 4.751234 5.664116 5.986225 5.430671 48 H 2.689099 3.217429 3.954310 4.262806 3.872734 31 32 33 34 35 31 C 0.000000 32 H 6.537250 0.000000 33 H 3.176713 4.167149 0.000000 34 H 4.454874 5.000498 4.977558 0.000000 35 H 2.847372 7.156211 4.838376 3.509078 0.000000 36 H 7.889852 8.768063 8.598213 5.286212 5.220384 37 H 9.197381 8.419348 9.338047 5.699157 6.841259 38 H 11.099411 9.173366 10.967559 7.083038 8.968311 39 H 9.496103 7.433125 9.551826 5.052089 8.103907 40 H 7.175179 6.500130 7.631640 2.796038 5.646942 41 H 3.373220 5.347083 4.269055 3.188173 4.539327 42 H 3.394468 8.079982 4.915055 6.954999 6.080837 43 H 2.138120 8.077657 4.186839 6.579301 4.588957 44 H 2.815784 5.169685 2.699917 3.650061 2.582210 45 H 4.117473 4.606416 3.800364 2.563544 3.028902 46 H 4.265674 7.462452 6.313101 2.698763 3.066426 47 H 4.451068 8.635503 6.902490 3.929116 2.519452 48 H 3.087652 7.944125 5.814546 3.787526 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315949 0.000000 38 H 4.720346 2.459245 0.000000 39 H 6.311719 4.962159 4.307513 0.000000 40 H 4.771444 4.303621 4.961940 2.474077 0.000000 41 H 8.269857 8.885886 10.178580 7.416331 5.509522 42 H 11.134542 12.310709 13.996814 11.653262 9.558789 43 H 9.754475 11.218022 13.195461 11.604599 9.288200 44 H 6.068570 7.158445 9.114181 8.340369 6.141679 45 H 4.863727 5.577776 7.397302 6.710340 4.629158 46 H 5.840917 6.915068 8.493774 6.413875 4.080088 47 H 5.385903 6.979586 8.879349 7.559776 5.174398 48 H 6.722312 8.141161 9.957320 8.124316 5.738845 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529404 0.000000 44 H 4.487185 5.997901 4.538211 0.000000 45 H 4.592275 7.218003 6.095218 1.771956 0.000000 46 H 3.522209 6.416211 6.075526 4.788775 4.429494 47 H 4.923172 6.899500 6.007718 4.935611 4.840408 48 H 3.581872 5.158406 4.566031 4.439054 4.755977 46 47 48 46 H 0.000000 47 H 1.775305 0.000000 48 H 1.773695 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275634 0.0713016 0.0647600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3137771933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.000018 -0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2951 905. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2807 370. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000171 0.000000088 -0.000000203 2 9 -0.000000088 0.000000664 0.000000268 3 9 -0.000000245 0.000000809 0.000000567 4 8 0.000000069 0.000000279 0.000000622 5 7 0.000000522 -0.000001066 0.000001223 6 7 -0.000001067 0.000000315 0.000000474 7 7 0.000000380 0.000000033 0.000001827 8 7 0.000000394 0.000000150 -0.000000720 9 7 -0.000000336 -0.000001232 -0.000000364 10 6 0.000001146 0.000000205 -0.000000655 11 6 0.000000158 0.000000163 -0.000000224 12 6 0.000000438 0.000000958 0.000000087 13 6 -0.000000560 -0.000000359 -0.000000028 14 6 0.000000381 0.000000925 -0.000000409 15 6 -0.000000055 -0.000000190 -0.000000343 16 6 -0.000000601 -0.000000272 0.000000029 17 6 0.000000096 -0.000000361 -0.000000147 18 6 -0.000000601 -0.000000229 0.000000014 19 6 -0.000000880 -0.000000740 -0.000000793 20 6 -0.000000183 -0.000000493 -0.000000543 21 6 -0.000000207 -0.000000656 0.000000102 22 6 -0.000000658 -0.000000703 -0.000000299 23 6 0.000000029 -0.000001008 -0.000000426 24 6 -0.000000176 -0.000000737 -0.000000168 25 6 -0.000000419 -0.000000401 -0.000000434 26 6 0.000000450 0.000000361 0.000000133 27 6 -0.000000355 0.000000592 0.000000693 28 6 0.000001028 0.000000481 -0.000000598 29 6 0.000000180 0.000000770 0.000000567 30 6 0.000000111 0.000000839 0.000000317 31 6 0.000000564 0.000000500 -0.000000162 32 1 0.000000031 -0.000000498 0.000000689 33 1 0.000000330 0.000000198 0.000000621 34 1 0.000000433 -0.000000162 -0.000000432 35 1 0.000000086 0.000000098 0.000000094 36 1 -0.000000218 -0.000000283 -0.000000435 37 1 -0.000000230 -0.000000622 -0.000000389 38 1 -0.000000378 -0.000000941 -0.000000498 39 1 -0.000000384 -0.000000587 -0.000000446 40 1 -0.000000177 -0.000000316 -0.000000341 41 1 0.000000209 0.000000225 0.000000106 42 1 0.000000400 0.000000906 0.000000311 43 1 0.000000412 0.000000824 0.000000344 44 1 0.000000147 0.000000070 0.000000668 45 1 0.000000142 -0.000000200 0.000000084 46 1 -0.000000184 0.000000421 -0.000000375 47 1 -0.000000008 0.000000589 -0.000000348 48 1 0.000000048 0.000000592 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001827 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000919 RMS 0.000000175 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.19D-10 DEPred=-1.44D-10 R= 1.52D+00 Trust test= 1.52D+00 RLast= 9.32D-05 DXMaxT set to 9.16D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00199 0.00228 0.00259 0.00363 0.00773 Eigenvalues --- 0.00907 0.01023 0.01249 0.01524 0.01565 Eigenvalues --- 0.01739 0.01813 0.01862 0.02002 0.02021 Eigenvalues --- 0.02084 0.02091 0.02114 0.02125 0.02129 Eigenvalues --- 0.02133 0.02159 0.02161 0.02166 0.02188 Eigenvalues --- 0.02195 0.02216 0.02226 0.02233 0.02256 Eigenvalues --- 0.02290 0.02426 0.02447 0.03012 0.04300 Eigenvalues --- 0.04462 0.04749 0.05104 0.05359 0.05512 Eigenvalues --- 0.05551 0.05872 0.06420 0.06693 0.07130 Eigenvalues --- 0.07379 0.08104 0.08431 0.09700 0.12572 Eigenvalues --- 0.15157 0.15791 0.15932 0.15946 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16009 0.16024 0.16143 0.17027 0.18130 Eigenvalues --- 0.19068 0.19769 0.20254 0.21979 0.22169 Eigenvalues --- 0.22283 0.22713 0.23044 0.23084 0.23618 Eigenvalues --- 0.23834 0.24311 0.24618 0.24754 0.24958 Eigenvalues --- 0.24999 0.25034 0.25248 0.25775 0.26454 Eigenvalues --- 0.27041 0.28149 0.28721 0.29078 0.29880 Eigenvalues --- 0.31752 0.32070 0.33477 0.34332 0.34469 Eigenvalues --- 0.34487 0.34779 0.34876 0.35189 0.35316 Eigenvalues --- 0.35356 0.35384 0.35424 0.35463 0.35484 Eigenvalues --- 0.35666 0.35846 0.35943 0.36106 0.36567 Eigenvalues --- 0.36902 0.38356 0.40539 0.41192 0.41854 Eigenvalues --- 0.42432 0.43097 0.44783 0.44942 0.45615 Eigenvalues --- 0.45900 0.46131 0.46254 0.46858 0.47059 Eigenvalues --- 0.47437 0.48058 0.48550 0.49672 0.50682 Eigenvalues --- 0.51400 0.51847 0.52631 0.54211 0.58255 Eigenvalues --- 0.62790 0.63302 1.25565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.59538711D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.86557 0.13017 0.00791 -0.05043 0.04678 Iteration 1 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 0.00000 0.00000 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84602 0.00000 0.00000 0.00000 0.00000 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57702 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97985 0.00000 0.00000 0.00000 0.00000 2.97984 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06517 0.00000 0.00000 0.00000 0.00000 2.06516 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65671 0.00000 0.00000 0.00000 0.00000 2.65672 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86589 0.00000 0.00000 0.00000 0.00000 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10776 0.00000 0.00000 0.00000 0.00000 2.10777 A5 2.26568 0.00000 0.00000 0.00000 0.00000 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A24 1.90797 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93540 0.00000 0.00000 0.00000 0.00000 1.93540 A29 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13662 0.00000 0.00000 0.00000 0.00000 2.13662 A41 2.16655 0.00000 0.00000 0.00000 0.00000 2.16654 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.24625 0.00000 0.00000 0.00000 0.00000 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20655 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D2 3.11518 0.00000 0.00000 0.00000 0.00001 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11204 D5 1.23326 0.00000 0.00000 0.00000 0.00001 1.23327 D6 -0.87112 0.00000 0.00000 0.00000 0.00001 -0.87112 D7 -2.96875 0.00000 0.00000 0.00000 0.00000 -2.96875 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D10 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D11 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D12 -3.11836 0.00000 0.00000 0.00000 0.00000 -3.11837 D13 0.03185 0.00000 0.00000 0.00000 0.00000 0.03185 D14 -1.56236 0.00000 0.00000 -0.00001 -0.00001 -1.56237 D15 2.57640 0.00000 0.00000 -0.00001 -0.00002 2.57639 D16 0.53806 0.00000 0.00000 -0.00001 -0.00001 0.53804 D17 1.55094 0.00000 0.00000 -0.00001 -0.00001 1.55092 D18 -0.59349 0.00000 -0.00001 -0.00001 -0.00001 -0.59350 D19 -2.63184 0.00000 -0.00001 -0.00001 -0.00001 -2.63185 D20 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D21 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00177 0.00000 0.00000 0.00000 -0.00001 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D25 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12139 0.00000 0.00000 0.00000 -0.00001 -3.12139 D28 0.01242 0.00000 0.00000 0.00000 0.00000 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90993 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.02353 0.00000 0.00000 0.00000 0.00000 3.02353 D32 -1.14108 0.00000 0.00000 0.00000 0.00000 -1.14108 D33 3.03994 0.00000 0.00000 0.00000 0.00000 3.03994 D34 -1.12964 0.00000 0.00000 0.00000 0.00000 -1.12963 D35 0.98893 0.00000 0.00000 0.00000 0.00000 0.98894 D36 -1.15726 0.00000 0.00000 0.00000 0.00000 -1.15726 D37 0.95634 0.00000 0.00000 0.00000 0.00000 0.95635 D38 3.07492 0.00000 0.00000 0.00000 0.00000 3.07492 D39 -1.05217 0.00000 0.00000 0.00000 0.00000 -1.05217 D40 1.08381 0.00000 0.00000 0.00000 0.00000 1.08381 D41 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02728 0.00000 0.00000 0.00000 0.00000 -1.02728 D44 1.03588 0.00000 0.00000 0.00000 0.00000 1.03588 D45 1.00849 0.00000 0.00000 0.00000 0.00000 1.00848 D46 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D47 -1.07556 0.00000 0.00000 0.00000 0.00000 -1.07557 D48 -0.01457 0.00000 0.00000 0.00000 0.00000 -0.01457 D49 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14129 D50 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 D51 -1.05859 0.00000 0.00000 0.00000 0.00000 -1.05859 D52 -2.10885 0.00000 0.00000 0.00000 0.00000 -2.10885 D53 1.04761 0.00000 0.00000 0.00000 0.00000 1.04761 D54 1.00684 0.00000 0.00000 0.00000 0.00000 1.00684 D55 3.10217 0.00000 0.00000 0.00000 0.00000 3.10217 D56 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 0.00000 0.00000 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08050 0.00000 0.00000 0.00000 0.00000 3.08050 D61 -1.10735 0.00000 0.00000 0.00000 0.00000 -1.10735 D62 0.98308 0.00000 0.00000 0.00000 0.00000 0.98308 D63 2.35671 0.00000 0.00000 0.00000 0.00000 2.35671 D64 -0.81465 0.00000 0.00000 0.00001 0.00001 -0.81464 D65 -1.76874 0.00000 0.00000 0.00001 0.00000 -1.76874 D66 1.34309 0.00000 0.00000 0.00001 0.00001 1.34310 D67 0.29758 0.00000 0.00000 0.00000 0.00000 0.29759 D68 -2.87377 0.00000 0.00000 0.00001 0.00001 -2.87376 D69 -0.01182 0.00000 0.00000 0.00000 0.00000 -0.01182 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10424 0.00000 0.00000 0.00000 0.00000 3.10424 D72 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02286 D73 2.87688 0.00000 0.00001 -0.00001 0.00000 2.87688 D74 -0.26768 0.00000 0.00001 -0.00001 0.00000 -0.26769 D75 -0.27995 0.00000 0.00001 -0.00001 0.00000 -0.27995 D76 2.85867 0.00000 0.00001 -0.00001 0.00000 2.85867 D77 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D78 -0.03263 0.00000 0.00000 0.00000 0.00000 -0.03263 D79 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D82 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D83 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11669 0.00000 0.00000 0.00000 0.00000 -3.11669 D88 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00804 0.00000 0.00000 0.00000 0.00000 0.00805 D92 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.308853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976851 7.971740 6.696934 2 9 0 -2.016894 10.811582 2.783795 3 9 0 2.367126 9.375140 -0.102696 4 8 0 1.104927 8.434481 4.445321 5 7 0 1.123582 11.229114 5.090316 6 7 0 2.132046 10.951814 5.961973 7 7 0 2.710032 12.671591 4.595481 8 7 0 -0.486141 7.370474 6.501438 9 7 0 3.756468 4.178467 12.018940 10 6 0 3.052639 11.841745 5.621953 11 6 0 1.492161 12.253332 4.287997 12 6 0 -0.101622 10.449356 5.099351 13 6 0 -0.045959 9.200645 4.160449 14 6 0 -1.344573 8.331306 4.371057 15 6 0 -1.359603 7.097176 3.445104 16 6 0 -1.466049 7.884003 5.808916 17 6 0 -2.189196 7.268041 8.064051 18 6 0 -0.867240 7.020399 7.787382 19 6 0 2.976413 4.663370 11.304154 20 6 0 0.121782 6.424049 8.703182 21 6 0 -0.119259 6.345709 10.086488 22 6 0 0.809592 5.768358 10.940901 23 6 0 2.014223 5.258751 10.425495 24 6 0 2.270082 5.339661 9.046607 25 6 0 1.332010 5.916384 8.199917 26 6 0 0.066138 9.652614 2.700978 27 6 0 1.181175 9.301652 1.931653 28 6 0 1.278878 9.730863 0.613867 29 6 0 0.301642 10.509747 0.007381 30 6 0 -0.815220 10.868085 0.761505 31 6 0 -0.909881 10.437941 2.077698 32 1 0 4.001842 11.898739 6.136851 33 1 0 0.851012 12.655905 3.516907 34 1 0 0.959386 8.016127 5.315998 35 1 0 -2.207894 8.958549 4.135393 36 1 0 -2.739765 7.060759 8.969431 37 1 0 -1.032832 6.754711 10.504468 38 1 0 0.614475 5.716067 12.006294 39 1 0 3.199285 4.948519 8.647083 40 1 0 1.528470 5.971197 7.135937 41 1 0 1.965351 8.698100 2.368567 42 1 0 0.415281 10.824686 -1.023396 43 1 0 -1.611387 11.473787 0.343781 44 1 0 -0.931398 11.097832 4.814989 45 1 0 -0.249456 10.125197 6.129813 46 1 0 -0.472644 6.483958 3.617445 47 1 0 -2.247838 6.489298 3.636569 48 1 0 -1.373679 7.401989 2.396238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929389 0.000000 3 F 8.761427 5.441951 0.000000 4 O 4.684528 4.261108 4.812738 0.000000 5 N 5.477706 3.918796 5.652521 2.868159 0.000000 6 N 5.960021 5.228211 6.270677 3.113226 1.361499 7 N 7.671072 5.393113 5.749525 4.533433 2.200551 8 N 2.569704 5.292003 7.468227 2.809132 4.412661 9 N 9.383510 12.752169 13.261590 9.083173 10.229836 10 C 7.244811 5.900555 6.271019 4.097255 2.092658 11 C 6.641316 4.081021 5.322381 3.841656 1.352253 12 C 4.117984 3.026759 5.857470 2.437875 1.452319 13 C 4.066214 2.893938 4.901820 1.411630 2.519358 14 C 2.864145 3.020461 5.905994 2.452796 3.873812 15 C 3.735606 3.829644 5.627123 2.977033 5.093706 16 C 1.754650 4.245646 7.201658 2.961813 4.290961 17 C 1.727601 6.361405 9.586225 5.030610 5.958834 18 C 2.558239 6.382057 8.846427 4.130187 5.380597 19 C 8.222721 11.633148 12.356708 8.047815 9.227879 20 C 4.002738 7.672257 9.554790 4.810176 6.094675 21 C 4.722170 8.767803 10.916916 6.138759 7.096058 22 C 6.099451 9.998075 11.721597 7.027659 8.009232 23 C 6.795094 10.270317 11.309820 6.831879 8.056216 24 C 6.322904 9.356436 10.000213 5.666333 7.186957 25 C 5.004971 8.031967 9.053609 4.526518 6.159395 26 C 5.296488 2.385181 3.637599 2.367628 3.051636 27 C 6.462643 3.637813 2.355941 2.660137 3.700754 28 C 7.629511 4.091290 1.350662 4.048568 4.723078 29 C 7.870204 3.629765 2.359167 4.964605 5.198971 30 C 6.949157 2.353056 3.619814 4.814550 4.756879 31 C 5.629552 1.365159 4.077063 3.698505 3.719784 32 H 8.027277 6.974961 6.926240 4.822290 3.134966 33 H 6.834217 3.487674 5.115031 4.329762 2.141411 34 H 4.171681 4.804671 5.761154 0.976873 3.225086 35 H 2.850716 2.301527 6.250260 3.368306 4.143197 36 H 2.459743 7.270027 10.664905 6.093959 6.881001 37 H 4.444961 8.776979 11.442827 6.641152 7.347342 38 H 6.795218 10.860150 12.770601 8.049760 8.859099 39 H 7.147559 9.796028 9.841042 5.847484 7.510327 40 H 4.949021 7.412157 8.042885 3.672407 5.656341 41 H 6.609669 4.527416 2.593637 2.263345 3.810843 42 H 8.902211 4.517782 2.599725 6.007958 6.167879 43 H 7.381828 2.560590 4.520201 5.782592 5.483568 44 H 4.183067 2.320773 6.166973 3.372938 2.077495 45 H 3.521035 3.845880 6.800975 2.744155 2.045586 46 H 4.238845 4.669905 5.501153 2.641713 5.218601 47 H 3.477776 4.411655 6.603642 3.959652 5.995474 48 H 4.625015 3.491311 4.912394 3.377613 5.304833 6 7 8 9 10 6 N 0.000000 7 N 2.271344 0.000000 8 N 4.468996 6.476885 0.000000 9 N 9.230592 11.328545 7.657119 0.000000 10 C 1.324795 1.363697 5.769639 10.007130 0.000000 11 C 2.214858 1.323894 5.714482 11.406051 2.093785 12 C 2.446601 3.619063 3.404881 10.103941 3.487295 13 C 3.325025 4.453336 3.003917 10.071575 4.325820 14 C 4.635187 5.943758 2.489704 10.087458 5.763974 15 C 5.777931 6.997099 3.190424 10.402102 6.835020 16 C 4.730875 6.467850 1.305189 8.920206 6.009761 17 C 6.054919 8.076618 2.313579 7.780587 7.372886 18 C 5.271040 7.410876 1.386161 6.881958 6.580267 19 C 8.294358 10.450305 6.510282 1.163846 9.155451 20 C 5.661806 7.912271 2.472442 5.408126 6.887331 21 C 6.579985 8.841540 3.746643 4.842785 7.758829 22 C 7.307998 9.567166 4.894337 3.517670 8.379052 23 C 7.235183 9.456396 5.109738 2.596439 8.215116 24 C 6.405489 8.588555 4.266011 3.520296 7.390382 25 C 5.568124 7.779699 2.881819 4.845957 6.687029 26 C 4.073082 4.437741 4.467289 11.419687 4.716311 27 C 4.457654 4.559591 5.233768 11.603126 4.855179 28 C 5.551654 5.152604 6.584088 12.924521 5.716903 29 C 6.245236 5.614674 7.255922 14.010656 6.392622 30 C 5.978149 5.511752 6.729666 13.870154 6.287472 31 C 4.960341 4.942893 5.399850 12.640574 5.498543 32 H 2.103185 2.154506 6.385930 9.708850 1.081367 33 H 3.243967 2.149307 6.215399 12.352862 3.152973 34 H 3.226558 5.025659 1.977798 8.214666 4.371575 35 H 5.113177 6.179349 3.329352 10.980579 6.180282 36 H 6.922403 8.961761 3.356447 7.733574 8.222858 37 H 6.947401 9.161584 4.086842 5.645180 8.149107 38 H 8.139403 10.377419 5.852509 3.498070 9.177603 39 H 6.662460 8.735027 4.904286 3.503263 7.529242 40 H 5.152576 7.262595 2.533618 5.658761 6.251286 41 H 4.244948 4.615444 4.985281 10.805780 4.652872 42 H 7.194361 6.344187 8.328701 15.014603 7.221546 43 H 6.771250 6.179510 7.484657 14.776498 7.053200 44 H 3.274383 3.973023 4.115284 11.034066 4.132451 45 H 2.526464 4.194862 2.789736 9.278623 3.756101 46 H 5.678289 7.026577 3.017202 9.684307 6.719491 47 H 6.671202 7.982527 3.476711 10.566730 7.790090 48 H 6.132360 7.020119 4.200165 11.371275 7.050458 11 12 13 14 15 11 C 0.000000 12 C 2.540230 0.000000 13 C 3.420669 1.563302 0.000000 14 C 4.841100 2.561537 1.576865 0.000000 15 C 5.952224 3.944129 2.581078 1.542949 0.000000 16 C 5.491379 2.991016 2.543157 1.510720 2.493599 17 C 7.257003 4.823710 4.854538 3.934733 4.695966 18 C 6.722801 4.423734 4.310756 3.690203 4.370778 19 C 10.442077 9.025049 8.986330 8.955026 9.299952 20 C 7.439915 5.407459 5.326730 4.955314 5.504089 21 C 8.433219 6.458465 6.578296 6.173341 6.797878 22 C 9.315681 7.540939 7.647686 7.373736 7.915690 23 C 9.320171 7.732205 7.683339 7.574848 7.967960 24 C 8.429020 6.878575 6.644230 6.623929 6.902196 25 C 7.448870 5.675970 5.385394 5.258907 5.589928 26 C 3.363913 2.532812 1.531959 2.554432 3.019391 27 C 3.789655 3.605149 2.546290 3.643030 3.688604 28 C 4.461790 4.747797 3.822900 4.791422 4.681216 29 C 4.772955 5.108270 4.368357 5.147553 5.120870 30 C 4.436109 4.416046 3.863280 4.443459 4.660237 31 C 3.735087 3.127906 2.571985 3.144259 3.637685 32 H 3.137275 4.473873 5.250769 6.665490 7.684114 33 H 1.080610 2.877586 3.627330 4.924665 5.982595 34 H 4.392555 2.663321 1.936258 2.510075 3.118081 35 H 4.956742 2.754650 2.175592 1.092838 2.158890 36 H 8.172382 5.780995 5.912868 4.970502 5.694240 37 H 8.674959 6.613081 6.870450 6.340470 7.075216 38 H 10.152747 8.403730 8.610212 8.305070 8.893730 39 H 8.676185 7.330866 6.981553 7.097484 7.242981 40 H 6.897630 5.182547 4.664943 4.633470 4.819860 41 H 4.067898 3.846616 2.740212 3.885885 3.844114 42 H 5.604605 6.155980 5.451834 6.197915 6.083751 43 H 5.079030 5.093554 4.710062 5.115206 5.369946 44 H 2.736154 1.090830 2.193568 2.832217 4.250316 45 H 3.309755 1.090315 2.185087 2.740538 4.196309 46 H 6.131540 4.249480 2.803089 2.177358 1.091987 47 H 6.901887 4.735824 3.531872 2.179071 1.093223 48 H 5.943679 4.267480 2.847884 2.182748 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447036 0.000000 18 C 2.240248 1.373113 0.000000 19 C 7.765667 6.630693 5.718124 0.000000 20 C 3.609633 2.541935 1.473937 4.244285 0.000000 21 C 4.741077 3.037365 2.510094 3.727755 1.406333 22 C 5.999314 4.417923 3.784714 2.459281 2.431131 23 C 6.349570 5.223255 4.285543 1.432595 2.811692 24 C 5.560125 4.956736 3.775357 2.460242 2.430850 25 C 4.173433 3.774166 2.495143 3.729664 1.405579 26 C 3.890355 6.287708 5.802694 10.362283 6.815658 27 C 4.904151 7.287063 6.609817 10.610387 7.433473 28 C 6.159062 8.578943 7.963149 11.951708 8.815379 29 C 6.608863 9.034537 8.606407 12.998138 9.609487 30 C 5.899550 8.256834 8.010639 12.807124 9.148643 31 C 4.555646 6.893572 6.654464 11.557527 7.814902 32 H 6.791427 7.967836 7.087342 8.950033 7.184230 33 H 5.778679 7.677790 7.276556 11.359540 8.140348 34 H 2.478540 4.245586 3.230445 7.153138 3.835272 35 H 2.122655 4.276976 4.346355 9.834467 5.719772 36 H 3.505558 1.079724 2.214773 6.623677 2.943594 37 H 4.848833 2.748875 2.735062 4.592086 2.164971 38 H 6.887381 5.080401 4.657895 2.679537 3.413873 39 H 6.199806 5.895408 4.644179 2.681605 3.413408 40 H 3.793014 4.045273 2.695298 4.602280 2.154089 41 H 4.926790 7.193321 6.340490 9.856267 6.978353 42 H 7.672516 10.100234 9.682317 14.017478 10.679798 43 H 6.540289 8.810490 8.705953 13.695235 9.918837 44 H 3.406235 5.177428 5.046255 9.938941 6.170210 45 H 2.570219 3.958182 3.573369 8.186061 4.523113 46 H 2.783797 4.830492 4.222778 8.619514 5.120709 47 H 2.697311 4.495829 4.406514 9.456144 5.593740 48 H 3.447788 5.727750 5.428308 10.284663 6.555175 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405873 0.000000 24 C 2.793285 2.430055 1.404758 0.000000 25 C 2.418606 2.794249 2.418904 1.389055 0.000000 26 C 8.094181 9.139831 9.097760 7.982853 6.767583 27 C 8.770979 9.684462 9.443748 8.216183 7.125582 28 C 10.156013 11.071102 10.807801 9.559092 8.491243 29 C 10.913513 11.928145 11.791649 10.597742 9.448718 30 C 10.387086 11.500754 11.526625 10.427151 9.190207 31 C 9.028408 10.164544 10.249883 9.201647 7.934236 32 H 7.963620 8.417300 8.150616 7.381543 6.868246 33 H 9.160753 10.126979 10.188206 9.280020 8.220892 34 H 5.168303 6.059244 5.901082 4.774813 3.586747 35 H 6.826776 8.099227 8.430906 7.567605 6.189187 36 H 2.937034 4.260861 5.288456 5.297803 4.298966 37 H 1.084714 2.134922 3.395391 3.877753 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878594 39 H 3.877726 3.412385 2.159483 1.084448 2.150218 40 H 3.400150 3.877587 3.400695 2.144641 1.083352 41 H 8.333406 9.132583 8.760457 7.481189 6.491818 42 H 11.990684 12.994858 12.830174 11.615969 10.488151 43 H 11.110534 12.276482 12.385987 11.332805 10.063159 44 H 7.143595 8.304285 8.616805 7.830236 6.590004 45 H 5.473277 6.576488 6.874549 6.144682 4.949795 46 H 6.480163 7.469218 7.350863 6.189326 4.957616 47 H 6.793594 7.951157 8.109805 7.141553 5.828180 48 H 7.863158 8.969208 8.974426 7.858600 6.573466 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436369 1.389055 0.000000 30 C 2.452695 2.794378 2.387533 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399825 1.387930 32 H 5.686834 5.690757 6.528214 7.293229 7.291137 33 H 3.209599 3.724654 4.143257 4.150250 3.683052 34 H 3.211591 3.627059 5.015219 5.901879 5.659178 35 H 2.776777 4.057090 5.015494 5.073900 4.119343 36 H 7.340593 8.362158 9.648543 10.072935 9.250387 37 H 8.396429 9.213136 10.584207 11.228087 10.577926 38 H 10.118596 10.708686 12.097413 12.924827 12.451209 39 H 8.203736 8.253456 9.544178 10.675581 10.646119 40 H 5.946437 6.188467 7.532249 8.539312 8.372919 41 H 2.151420 1.081712 2.148678 3.409573 3.875959 42 H 3.920027 3.411531 2.150089 1.083790 2.168383 43 H 3.418645 3.877874 3.385906 2.168460 1.084089 44 H 2.748231 4.000356 4.939974 4.997932 4.061651 45 H 3.475608 4.511040 5.737331 6.159202 5.448918 46 H 3.342242 3.676467 4.757278 5.462514 5.243503 47 H 4.029439 4.751232 5.664114 5.986223 5.430669 48 H 2.689098 3.217427 3.954308 4.262804 3.872731 31 32 33 34 35 31 C 0.000000 32 H 6.537253 0.000000 33 H 3.176701 4.167150 0.000000 34 H 4.454876 5.000501 4.977551 0.000000 35 H 2.847375 7.156212 4.838375 3.509081 0.000000 36 H 7.889855 8.768057 8.598218 5.286211 5.220385 37 H 9.197376 8.419325 9.338038 5.699151 6.841256 38 H 11.099404 9.173333 10.967543 7.083029 8.968308 39 H 9.496094 7.433097 9.551800 5.052078 8.103905 40 H 7.175175 6.500115 7.631622 2.796028 5.646942 41 H 3.373219 5.347088 4.269034 3.188166 4.539326 42 H 3.394468 8.079985 4.915035 6.954996 6.080840 43 H 2.138120 8.077660 4.186830 6.579303 4.588961 44 H 2.815791 5.169684 2.699925 3.650066 2.582213 45 H 4.117475 4.606413 3.800367 2.563547 3.028904 46 H 4.265674 7.462459 6.313090 2.698765 3.066426 47 H 4.451066 8.635506 6.902480 3.929119 2.519449 48 H 3.087649 7.944128 5.814532 3.787526 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315950 0.000000 38 H 4.720346 2.459245 0.000000 39 H 6.311718 4.962159 4.307513 0.000000 40 H 4.771444 4.303621 4.961940 2.474077 0.000000 41 H 8.269849 8.885873 10.178564 7.416314 5.509509 42 H 11.134543 12.310701 13.996803 11.653248 9.558780 43 H 9.754480 11.218019 13.195454 11.604590 9.288196 44 H 6.068569 7.158432 9.114164 8.340356 6.141672 45 H 4.863728 5.577764 7.397286 6.710325 4.629149 46 H 5.840916 6.915070 8.493779 6.413882 4.080094 47 H 5.385905 6.979593 8.879359 7.559788 5.174409 48 H 6.722313 8.141163 9.957322 8.124320 5.738848 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529404 0.000000 44 H 4.487187 5.997907 4.538218 0.000000 45 H 4.592271 7.218003 6.095221 1.771955 0.000000 46 H 3.522207 6.416209 6.075525 4.788779 4.429496 47 H 4.923170 6.899497 6.007716 4.935612 4.840409 48 H 3.581870 5.158404 4.566029 4.439056 4.755978 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773695 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275631 0.0713018 0.0647601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3145240177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.000015 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1335 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3044 3018. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000137 -0.000000294 2 9 0.000000137 0.000000535 0.000000271 3 9 0.000000023 0.000000738 0.000000348 4 8 0.000000042 0.000000180 0.000000153 5 7 0.000000337 -0.000000298 0.000000553 6 7 -0.000000344 -0.000000035 0.000000399 7 7 0.000000358 -0.000000268 0.000000902 8 7 0.000000031 -0.000000139 -0.000000135 9 7 -0.000000480 -0.000001152 -0.000000484 10 6 0.000000480 0.000000093 0.000000315 11 6 0.000000233 0.000000325 0.000000465 12 6 0.000000209 0.000000219 0.000000271 13 6 -0.000000148 -0.000000020 0.000000028 14 6 0.000000180 0.000000301 -0.000000187 15 6 0.000000000 0.000000257 -0.000000302 16 6 -0.000000242 0.000000229 -0.000000041 17 6 0.000000000 -0.000000313 -0.000000379 18 6 -0.000000242 -0.000000238 -0.000000145 19 6 -0.000000357 -0.000001047 -0.000000363 20 6 -0.000000143 -0.000000487 -0.000000390 21 6 -0.000000269 -0.000000590 -0.000000298 22 6 -0.000000483 -0.000000771 -0.000000340 23 6 -0.000000317 -0.000000830 -0.000000494 24 6 -0.000000260 -0.000000673 -0.000000376 25 6 -0.000000452 -0.000000423 -0.000000339 26 6 0.000000138 0.000000331 0.000000079 27 6 0.000000033 0.000000516 0.000000256 28 6 0.000000624 0.000000585 -0.000000109 29 6 0.000000230 0.000000724 0.000000378 30 6 0.000000275 0.000000772 0.000000319 31 6 0.000000368 0.000000597 0.000000170 32 1 0.000000184 -0.000000375 0.000000649 33 1 0.000000286 0.000000214 0.000000626 34 1 -0.000000014 0.000000016 -0.000000126 35 1 0.000000055 0.000000325 -0.000000011 36 1 -0.000000230 -0.000000354 -0.000000353 37 1 -0.000000303 -0.000000599 -0.000000335 38 1 -0.000000368 -0.000000967 -0.000000362 39 1 -0.000000313 -0.000000642 -0.000000406 40 1 -0.000000216 -0.000000311 -0.000000329 41 1 0.000000147 0.000000321 0.000000068 42 1 0.000000377 0.000000927 0.000000305 43 1 0.000000368 0.000000854 0.000000334 44 1 0.000000156 0.000000178 0.000000397 45 1 0.000000167 -0.000000140 0.000000211 46 1 -0.000000063 0.000000306 -0.000000342 47 1 -0.000000085 0.000000433 -0.000000361 48 1 0.000000034 0.000000558 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001152 RMS 0.000000398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000280 RMS 0.000000059 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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= 1.39D-10 DEPred=-2.31D-11 R=-6.03D+00 Trust test=-6.03D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00199 0.00228 0.00259 0.00383 0.00702 Eigenvalues --- 0.00803 0.00908 0.01280 0.01524 0.01565 Eigenvalues --- 0.01739 0.01823 0.01902 0.02002 0.02021 Eigenvalues --- 0.02083 0.02091 0.02114 0.02127 0.02130 Eigenvalues --- 0.02133 0.02159 0.02162 0.02167 0.02188 Eigenvalues --- 0.02195 0.02216 0.02226 0.02236 0.02284 Eigenvalues --- 0.02382 0.02426 0.02484 0.03013 0.04211 Eigenvalues --- 0.04497 0.04780 0.05072 0.05386 0.05511 Eigenvalues --- 0.05553 0.05905 0.06421 0.06658 0.07089 Eigenvalues --- 0.07471 0.08107 0.08373 0.09705 0.12594 Eigenvalues --- 0.15162 0.15662 0.15808 0.15951 0.15987 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16023 0.16047 0.16133 0.17008 0.18197 Eigenvalues --- 0.18990 0.19824 0.20413 0.22025 0.22178 Eigenvalues --- 0.22272 0.22856 0.23000 0.23381 0.23636 Eigenvalues --- 0.23810 0.24398 0.24662 0.24788 0.24950 Eigenvalues --- 0.25000 0.25033 0.25414 0.25749 0.26287 Eigenvalues --- 0.26959 0.28023 0.28688 0.29259 0.29794 Eigenvalues --- 0.31712 0.32098 0.33711 0.34353 0.34485 Eigenvalues --- 0.34515 0.34804 0.34884 0.35293 0.35347 Eigenvalues --- 0.35371 0.35401 0.35436 0.35463 0.35494 Eigenvalues --- 0.35682 0.35859 0.35955 0.36218 0.36371 Eigenvalues --- 0.37044 0.38374 0.40854 0.41493 0.41833 Eigenvalues --- 0.42463 0.43316 0.44734 0.44882 0.45656 Eigenvalues --- 0.45726 0.46195 0.46293 0.46797 0.47035 Eigenvalues --- 0.47434 0.48344 0.48748 0.49679 0.49926 Eigenvalues --- 0.51433 0.51621 0.52394 0.53843 0.57800 Eigenvalues --- 0.62653 0.63601 1.25588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.61070476D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.22945 -0.13163 -0.03786 -0.06898 0.00902 Iteration 1 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 0.00000 0.00000 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84602 0.00000 0.00000 0.00000 0.00000 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97984 0.00000 0.00000 0.00000 0.00000 2.97984 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65672 0.00000 0.00000 0.00000 0.00000 2.65672 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86590 0.00000 0.00000 0.00000 0.00000 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10777 0.00000 0.00000 0.00000 0.00000 2.10777 A5 2.26568 0.00000 0.00000 0.00000 0.00000 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93075 0.00000 0.00000 0.00000 0.00000 1.93074 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A24 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93540 0.00000 0.00000 0.00000 0.00000 1.93540 A29 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13662 0.00000 0.00000 0.00000 0.00000 2.13662 A41 2.16654 0.00000 0.00000 0.00000 0.00000 2.16654 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.24625 0.00000 0.00000 0.00000 0.00000 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20655 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13995 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03943 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D2 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11204 D5 1.23327 0.00000 0.00000 0.00000 0.00000 1.23327 D6 -0.87112 0.00000 0.00000 0.00000 0.00000 -0.87111 D7 -2.96875 0.00000 0.00000 0.00000 0.00000 -2.96875 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D10 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D11 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13552 D12 -3.11837 0.00000 0.00000 0.00000 0.00000 -3.11837 D13 0.03185 0.00000 0.00000 0.00000 0.00000 0.03184 D14 -1.56237 0.00000 0.00000 -0.00001 0.00000 -1.56237 D15 2.57639 0.00000 0.00000 -0.00001 -0.00001 2.57638 D16 0.53804 0.00000 0.00000 -0.00001 -0.00001 0.53803 D17 1.55092 0.00000 0.00000 0.00000 0.00000 1.55092 D18 -0.59350 0.00000 0.00000 0.00000 0.00000 -0.59350 D19 -2.63185 0.00000 0.00000 0.00000 0.00000 -2.63185 D20 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D21 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D25 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D28 0.01242 0.00000 0.00000 0.00000 0.00000 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.02353 0.00000 0.00000 0.00000 0.00000 3.02353 D32 -1.14108 0.00000 0.00000 0.00000 0.00000 -1.14108 D33 3.03994 0.00000 0.00000 0.00000 0.00000 3.03995 D34 -1.12963 0.00000 0.00000 0.00000 0.00000 -1.12963 D35 0.98894 0.00000 0.00000 0.00000 0.00000 0.98894 D36 -1.15726 0.00000 0.00000 0.00000 0.00000 -1.15726 D37 0.95635 0.00000 0.00000 0.00000 0.00000 0.95635 D38 3.07492 0.00000 0.00000 0.00000 0.00000 3.07492 D39 -1.05217 0.00000 0.00000 0.00000 0.00000 -1.05217 D40 1.08381 0.00000 0.00000 0.00000 0.00000 1.08381 D41 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02728 0.00000 0.00000 0.00000 0.00000 -1.02728 D44 1.03588 0.00000 0.00000 0.00000 0.00000 1.03588 D45 1.00848 0.00000 0.00000 0.00000 0.00000 1.00849 D46 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D47 -1.07557 0.00000 0.00000 0.00000 0.00000 -1.07556 D48 -0.01457 0.00000 0.00000 0.00000 0.00000 -0.01456 D49 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D50 2.06814 0.00000 0.00000 0.00000 0.00000 2.06813 D51 -1.05859 0.00000 0.00000 0.00000 0.00000 -1.05859 D52 -2.10885 0.00000 0.00000 0.00000 0.00000 -2.10885 D53 1.04761 0.00000 0.00000 0.00000 0.00000 1.04761 D54 1.00684 0.00000 0.00000 0.00000 0.00000 1.00684 D55 3.10217 0.00000 0.00000 0.00000 0.00000 3.10218 D56 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 0.00000 0.00000 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08050 0.00000 0.00000 0.00000 0.00000 3.08051 D61 -1.10735 0.00000 0.00000 0.00000 0.00000 -1.10734 D62 0.98308 0.00000 0.00000 0.00000 0.00000 0.98309 D63 2.35671 0.00000 0.00001 0.00000 0.00000 2.35672 D64 -0.81464 0.00000 0.00001 -0.00001 0.00000 -0.81464 D65 -1.76874 0.00000 0.00001 0.00000 0.00000 -1.76873 D66 1.34310 0.00000 0.00001 -0.00001 0.00000 1.34310 D67 0.29759 0.00000 0.00000 0.00000 0.00000 0.29759 D68 -2.87376 0.00000 0.00000 -0.00001 0.00000 -2.87377 D69 -0.01182 0.00000 0.00000 0.00000 0.00000 -0.01182 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10424 0.00000 0.00000 0.00000 0.00000 3.10424 D72 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02286 D73 2.87688 0.00000 -0.00001 -0.00001 -0.00002 2.87686 D74 -0.26769 0.00000 -0.00001 -0.00001 -0.00002 -0.26771 D75 -0.27995 0.00000 -0.00001 -0.00001 -0.00002 -0.27997 D76 2.85867 0.00000 -0.00001 -0.00001 -0.00002 2.85865 D77 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D78 -0.03263 0.00000 0.00000 0.00000 0.00000 -0.03263 D79 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D82 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D83 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11669 0.00000 0.00000 0.00000 0.00000 -3.11669 D88 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.566131D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976851 7.971734 6.696931 2 9 0 -2.016897 10.811581 2.783794 3 9 0 2.367127 9.375147 -0.102696 4 8 0 1.104928 8.434484 4.445320 5 7 0 1.123581 11.229114 5.090318 6 7 0 2.132041 10.951818 5.961979 7 7 0 2.710029 12.671593 4.595486 8 7 0 -0.486139 7.370473 6.501436 9 7 0 3.756466 4.178468 12.018944 10 6 0 3.052636 11.841749 5.621960 11 6 0 1.492159 12.253333 4.288000 12 6 0 -0.101624 10.449355 5.099351 13 6 0 -0.045960 9.200645 4.160448 14 6 0 -1.344571 8.331304 4.371055 15 6 0 -1.359600 7.097173 3.445103 16 6 0 -1.466048 7.884001 5.808914 17 6 0 -2.189195 7.268035 8.064048 18 6 0 -0.867239 7.020397 7.787380 19 6 0 2.976411 4.663369 11.304156 20 6 0 0.121784 6.424048 8.703181 21 6 0 -0.119249 6.345730 10.086490 22 6 0 0.809601 5.768379 10.940904 23 6 0 2.014223 5.258750 10.425496 24 6 0 2.270073 5.339638 9.046604 25 6 0 1.332002 5.916362 8.199913 26 6 0 0.066137 9.652616 2.700977 27 6 0 1.181175 9.301656 1.931652 28 6 0 1.278878 9.730868 0.613867 29 6 0 0.301642 10.509751 0.007381 30 6 0 -0.815221 10.868087 0.761505 31 6 0 -0.909882 10.437942 2.077697 32 1 0 4.001836 11.898744 6.136861 33 1 0 0.851012 12.655904 3.516908 34 1 0 0.959389 8.016129 5.315996 35 1 0 -2.207893 8.958545 4.135390 36 1 0 -2.739765 7.060749 8.969426 37 1 0 -1.032813 6.754751 10.504469 38 1 0 0.614492 5.716106 12.006299 39 1 0 3.199268 4.948480 8.647079 40 1 0 1.528454 5.971158 7.135932 41 1 0 1.965352 8.698105 2.368567 42 1 0 0.415281 10.824691 -1.023396 43 1 0 -1.611388 11.473788 0.343780 44 1 0 -0.931401 11.097831 4.814992 45 1 0 -0.249457 10.125194 6.129813 46 1 0 -0.472640 6.483955 3.617445 47 1 0 -2.247835 6.489295 3.636568 48 1 0 -1.373675 7.401985 2.396237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929389 0.000000 3 F 8.761427 5.441951 0.000000 4 O 4.684529 4.261109 4.812738 0.000000 5 N 5.477706 3.918799 5.652521 2.868157 0.000000 6 N 5.960020 5.228213 6.270681 3.113228 1.361499 7 N 7.671072 5.393116 5.749526 4.533430 2.200551 8 N 2.569704 5.292004 7.468226 2.809133 4.412659 9 N 9.383510 12.752172 13.261595 9.083177 10.229836 10 C 7.244811 5.900558 6.271023 4.097255 2.092658 11 C 6.641316 4.081024 5.322381 3.841654 1.352253 12 C 4.117985 3.026761 5.857469 2.437874 1.452319 13 C 4.066214 2.893939 4.901819 1.411630 2.519359 14 C 2.864145 3.020463 5.905994 2.452796 3.873811 15 C 3.735605 3.829647 5.627125 2.977035 5.093707 16 C 1.754650 4.245646 7.201658 2.961813 4.290959 17 C 1.727601 6.361406 9.586224 5.030610 5.958833 18 C 2.558239 6.382057 8.846427 4.130187 5.380595 19 C 8.222721 11.633150 12.356713 8.047818 9.227879 20 C 4.002738 7.672258 9.554791 4.810177 6.094672 21 C 4.722170 8.767796 10.916911 6.138753 7.096040 22 C 6.099451 9.998070 11.721594 7.027655 8.009217 23 C 6.795094 10.270319 11.309823 6.831882 8.056215 24 C 6.322904 9.356445 10.000223 5.666344 7.186972 25 C 5.004970 8.031976 9.053618 4.526529 6.159411 26 C 5.296488 2.385181 3.637599 2.367629 3.051637 27 C 6.462643 3.637813 2.355941 2.660137 3.700754 28 C 7.629512 4.091290 1.350661 4.048568 4.723079 29 C 7.870204 3.629765 2.359167 4.964605 5.198973 30 C 6.949157 2.353056 3.619814 4.814550 4.756881 31 C 5.629552 1.365159 4.077062 3.698505 3.719786 32 H 8.027276 6.974964 6.926246 4.822290 3.134966 33 H 6.834217 3.487676 5.115027 4.329759 2.141412 34 H 4.171683 4.804672 5.761153 0.976872 3.225083 35 H 2.850716 2.301528 6.250259 3.368306 4.143198 36 H 2.459743 7.270029 10.664904 6.093960 6.881001 37 H 4.444961 8.776965 11.442815 6.641139 7.347311 38 H 6.795219 10.860141 12.770594 8.049752 8.859075 39 H 7.147559 9.796042 9.841058 5.847501 7.510352 40 H 4.949021 7.412173 8.042901 3.672430 5.656373 41 H 6.609669 4.527416 2.593636 2.263345 3.810842 42 H 8.902211 4.517782 2.599725 6.007958 6.167880 43 H 7.381828 2.560590 4.520201 5.782592 5.483570 44 H 4.183066 2.320777 6.166975 3.372937 2.077496 45 H 3.521035 3.845883 6.800974 2.744153 2.045585 46 H 4.238844 4.669909 5.501156 2.641716 5.218602 47 H 3.477774 4.411656 6.603644 3.959654 5.995474 48 H 4.625014 3.491315 4.912396 3.377613 5.304835 6 7 8 9 10 6 N 0.000000 7 N 2.271343 0.000000 8 N 4.468995 6.476883 0.000000 9 N 9.230593 11.328545 7.657120 0.000000 10 C 1.324796 1.363697 5.769637 10.007131 0.000000 11 C 2.214858 1.323894 5.714480 11.406052 2.093785 12 C 2.446601 3.619062 3.404880 10.103942 3.487296 13 C 3.325028 4.453337 3.003916 10.071577 4.325822 14 C 4.635188 5.943758 2.489703 10.087459 5.763976 15 C 5.777934 6.997101 3.190423 10.402102 6.835022 16 C 4.730875 6.467848 1.305189 8.920207 6.009760 17 C 6.054918 8.076618 2.313579 7.780586 7.372885 18 C 5.271038 7.410874 1.386161 6.881958 6.580266 19 C 8.294359 10.450304 6.510283 1.163846 9.155452 20 C 5.661804 7.912269 2.472443 5.408126 6.887329 21 C 6.579965 8.841520 3.746641 4.842786 7.758808 22 C 7.307980 9.567148 4.894336 3.517670 8.379033 23 C 7.235184 9.456395 5.109739 2.596439 8.215116 24 C 6.405508 8.588572 4.266014 3.520296 7.390402 25 C 5.568144 7.779717 2.881822 4.845957 6.687050 26 C 4.073086 4.437742 4.467289 11.419691 4.716315 27 C 4.457658 4.559592 5.233768 11.603130 4.855183 28 C 5.551658 5.152606 6.584088 12.924526 5.716907 29 C 6.245240 5.614677 7.255922 14.010660 6.392627 30 C 5.978152 5.511754 6.729667 13.870158 6.287476 31 C 4.960344 4.942895 5.399850 12.640577 5.498547 32 H 2.103185 2.154507 6.385928 9.708850 1.081367 33 H 3.243967 2.149307 6.215397 12.352862 3.152973 34 H 3.226558 5.025656 1.977799 8.214669 4.371575 35 H 5.113179 6.179350 3.329352 10.980580 6.180285 36 H 6.922402 8.961762 3.356447 7.733572 8.222858 37 H 6.947366 9.161548 4.086837 5.645181 8.149070 38 H 8.139376 10.377390 5.852507 3.498070 9.177572 39 H 6.662493 8.735058 4.904290 3.503264 7.529277 40 H 5.152617 7.262631 2.533625 5.658761 6.251326 41 H 4.244953 4.615444 4.985281 10.805785 4.652876 42 H 7.194365 6.344190 8.328702 15.014607 7.221551 43 H 6.771254 6.179513 7.484658 14.776502 7.053204 44 H 3.274382 3.973024 4.115282 11.034065 4.132452 45 H 2.526462 4.194862 2.789733 9.278622 3.756100 46 H 5.678293 7.026579 3.017201 9.684306 6.719495 47 H 6.671204 7.982527 3.476710 10.566729 7.790092 48 H 6.132363 7.020121 4.200163 11.371275 7.050462 11 12 13 14 15 11 C 0.000000 12 C 2.540230 0.000000 13 C 3.420670 1.563302 0.000000 14 C 4.841100 2.561538 1.576865 0.000000 15 C 5.952226 3.944131 2.581078 1.542949 0.000000 16 C 5.491377 2.991015 2.543156 1.510720 2.493599 17 C 7.257003 4.823710 4.854537 3.934733 4.695964 18 C 6.722799 4.423733 4.310756 3.690203 4.370776 19 C 10.442078 9.025050 8.986332 8.955027 9.299952 20 C 7.439914 5.407458 5.326730 4.955314 5.504088 21 C 8.433201 6.458451 6.578289 6.173338 6.797879 22 C 9.315666 7.540928 7.647681 7.373734 7.915691 23 C 9.320171 7.732205 7.683340 7.574849 7.967959 24 C 8.429035 6.878587 6.644239 6.623932 6.902193 25 C 7.448887 5.675984 5.385404 5.258910 5.589924 26 C 3.363914 2.532812 1.531959 2.554432 3.019393 27 C 3.789655 3.605149 2.546290 3.643029 3.688606 28 C 4.461791 4.747797 3.822900 4.791422 4.681219 29 C 4.772956 5.108271 4.368357 5.147553 5.120873 30 C 4.436111 4.416047 3.863281 4.443460 4.660241 31 C 3.735088 3.127907 2.571986 3.144260 3.637689 32 H 3.137276 4.473873 5.250771 6.665491 7.684116 33 H 1.080610 2.877586 3.627329 4.924664 5.982596 34 H 4.392553 2.663320 1.936259 2.510076 3.118081 35 H 4.956743 2.754652 2.175591 1.092838 2.158890 36 H 8.172384 5.780996 5.912869 4.970502 5.694237 37 H 8.674928 6.613056 6.870435 6.340463 7.075217 38 H 10.152722 8.403713 8.610203 8.305067 8.893732 39 H 8.676213 7.330886 6.981567 7.097489 7.242977 40 H 6.897663 5.182573 4.664962 4.633477 4.819853 41 H 4.067897 3.846615 2.740211 3.885884 3.844114 42 H 5.604606 6.155980 5.451834 6.197916 6.083755 43 H 5.079032 5.093555 4.710063 5.115207 5.369950 44 H 2.736156 1.090830 2.193569 2.832218 4.250319 45 H 3.309755 1.090315 2.185086 2.740538 4.196308 46 H 6.131542 4.249482 2.803090 2.177358 1.091987 47 H 6.901887 4.735824 3.531872 2.179071 1.093223 48 H 5.943682 4.267483 2.847885 2.182748 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447036 0.000000 18 C 2.240248 1.373112 0.000000 19 C 7.765667 6.630691 5.718124 0.000000 20 C 3.609633 2.541934 1.473937 4.244285 0.000000 21 C 4.741075 3.037366 2.510094 3.727755 1.406333 22 C 5.999312 4.417923 3.784713 2.459281 2.431131 23 C 6.349571 5.223254 4.285543 1.432595 2.811692 24 C 5.560127 4.956733 3.775357 2.460242 2.430850 25 C 4.173435 3.774163 2.495143 3.729664 1.405579 26 C 3.890355 6.287708 5.802694 10.362286 6.815659 27 C 4.904151 7.287063 6.609817 10.610391 7.433474 28 C 6.159063 8.578943 7.963150 11.951713 8.815380 29 C 6.608863 9.034537 8.606407 12.998142 9.609488 30 C 5.899550 8.256835 8.010640 12.807127 9.148644 31 C 4.555646 6.893572 6.654465 11.557530 7.814903 32 H 6.791426 7.967834 7.087339 8.950032 7.184226 33 H 5.778678 7.677790 7.276555 11.359540 8.140346 34 H 2.478542 4.245587 3.230447 7.153141 3.835274 35 H 2.122655 4.276976 4.346355 9.834467 5.719771 36 H 3.505557 1.079724 2.214772 6.623675 2.943593 37 H 4.848828 2.748879 2.735061 4.592086 2.164971 38 H 6.887379 5.080402 4.657895 2.679537 3.413874 39 H 6.199809 5.895405 4.644179 2.681606 3.413408 40 H 3.793018 4.045270 2.695298 4.602280 2.154089 41 H 4.926790 7.193321 6.340490 9.856271 6.978353 42 H 7.672517 10.100234 9.682317 14.017482 10.679798 43 H 6.540289 8.810491 8.705953 13.695238 9.918838 44 H 3.406234 5.177426 5.046253 9.938940 6.170207 45 H 2.570217 3.958182 3.573366 8.186060 4.523110 46 H 2.783797 4.830489 4.222775 8.619513 5.120707 47 H 2.697310 4.495826 4.406512 9.456143 5.593738 48 H 3.447788 5.727748 5.428306 10.284662 6.555173 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405874 0.000000 24 C 2.793285 2.430055 1.404758 0.000000 25 C 2.418606 2.794250 2.418904 1.389055 0.000000 26 C 8.094174 9.139826 9.097763 7.982863 6.767592 27 C 8.770973 9.684458 9.443751 8.216193 7.125592 28 C 10.156008 11.071098 10.807804 9.559102 8.491252 29 C 10.913507 11.928141 11.791652 10.597752 9.448727 30 C 10.387080 11.500749 11.526628 10.427160 9.190216 31 C 9.028402 10.164539 10.249886 9.201656 7.934245 32 H 7.963596 8.417278 8.150614 7.381563 6.868267 33 H 9.160737 10.126965 10.188205 9.280034 8.220907 34 H 5.168297 6.059241 5.901085 4.774823 3.586759 35 H 6.826773 8.099225 8.430906 7.567608 6.189191 36 H 2.937038 4.260862 5.288454 5.297798 4.298961 37 H 1.084714 2.134923 3.395392 3.877753 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878595 39 H 3.877727 3.412385 2.159483 1.084448 2.150218 40 H 3.400150 3.877587 3.400695 2.144641 1.083352 41 H 8.333400 9.132580 8.760460 7.481199 6.491827 42 H 11.990678 12.994854 12.830177 11.615979 10.488160 43 H 11.110528 12.276478 12.385990 11.332814 10.063168 44 H 7.143580 8.304272 8.616804 7.830246 6.590015 45 H 5.473261 6.576475 6.874548 6.144692 4.949807 46 H 6.480164 7.469219 7.350862 6.189322 4.957611 47 H 6.793598 7.951160 8.109804 7.141547 5.828173 48 H 7.863157 8.969208 8.974425 7.858598 6.573463 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436368 1.389055 0.000000 30 C 2.452696 2.794378 2.387534 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399824 1.387930 32 H 5.686838 5.690762 6.528219 7.293234 7.291142 33 H 3.209597 3.724651 4.143254 4.150248 3.683052 34 H 3.211591 3.627058 5.015219 5.901879 5.659179 35 H 2.776776 4.057089 5.015494 5.073900 4.119343 36 H 7.340593 8.362158 9.648543 10.072935 9.250387 37 H 8.396416 9.213124 10.584195 11.228074 10.577913 38 H 10.118588 10.708679 12.097406 12.924819 12.451200 39 H 8.203752 8.253472 9.544194 10.675596 10.646134 40 H 5.946455 6.188485 7.532266 8.539328 8.372936 41 H 2.151419 1.081712 2.148678 3.409573 3.875959 42 H 3.920027 3.411530 2.150088 1.083790 2.168383 43 H 3.418645 3.877874 3.385906 2.168460 1.084089 44 H 2.748234 4.000358 4.939977 4.997935 4.061655 45 H 3.475608 4.511039 5.737331 6.159202 5.448919 46 H 3.342246 3.676471 4.757283 5.462519 5.243508 47 H 4.029441 4.751233 5.664117 5.986225 5.430672 48 H 2.689101 3.217429 3.954311 4.262808 3.872736 31 32 33 34 35 31 C 0.000000 32 H 6.537257 0.000000 33 H 3.176701 4.167150 0.000000 34 H 4.454877 5.000501 4.977547 0.000000 35 H 2.847375 7.156214 4.838376 3.509082 0.000000 36 H 7.889856 8.768056 8.598220 5.286212 5.220385 37 H 9.197363 8.419285 9.338009 5.699140 6.841249 38 H 11.099395 9.173299 10.967520 7.083023 8.968304 39 H 9.496109 7.433134 9.551825 5.052093 8.103910 40 H 7.175192 6.500157 7.631651 2.796052 5.646948 41 H 3.373219 5.347093 4.269030 3.188165 4.539325 42 H 3.394467 8.079990 4.915034 6.954996 6.080840 43 H 2.138120 8.077664 4.186831 6.579303 4.588962 44 H 2.815794 5.169683 2.699927 3.650065 2.582215 45 H 4.117477 4.606411 3.800368 2.563544 3.028905 46 H 4.265679 7.462462 6.313091 2.698766 3.066426 47 H 4.451068 8.635507 6.902480 3.929120 2.519447 48 H 3.087654 7.944132 5.814534 3.787526 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315962 0.000000 38 H 4.720350 2.459246 0.000000 39 H 6.311712 4.962159 4.307514 0.000000 40 H 4.771437 4.303621 4.961941 2.474077 0.000000 41 H 8.269849 8.885861 10.178557 7.416330 5.509527 42 H 11.134543 12.310688 13.996795 11.653263 9.558795 43 H 9.754481 11.218006 13.195446 11.604604 9.288212 44 H 6.068569 7.158406 9.114145 8.340374 6.141695 45 H 4.863729 5.577737 7.397266 6.710343 4.629175 46 H 5.840912 6.915072 8.493781 6.413876 4.080084 47 H 5.385901 6.979599 8.879365 7.559779 5.174396 48 H 6.722311 8.141162 9.957323 8.124317 5.738844 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529404 0.000000 44 H 4.487188 5.997910 4.538222 0.000000 45 H 4.592269 7.218003 6.095223 1.771955 0.000000 46 H 3.522210 6.416214 6.075530 4.788782 4.429495 47 H 4.923170 6.899500 6.007719 4.935613 4.840407 48 H 3.581870 5.158408 4.566034 4.439061 4.755978 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773694 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275631 0.0713017 0.0647601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3142138829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.000015 0.000003 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3687. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3690 3689. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3687. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2886 33. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 0.000000066 -0.000000239 2 9 0.000000403 0.000000449 0.000000195 3 9 0.000000321 0.000000654 0.000000132 4 8 0.000000063 0.000000090 -0.000000102 5 7 0.000000143 0.000000647 0.000000227 6 7 0.000000253 -0.000000376 0.000000546 7 7 -0.000000010 0.000000228 0.000000542 8 7 -0.000000148 -0.000000113 -0.000000004 9 7 -0.000000542 -0.000001118 -0.000000542 10 6 -0.000000032 -0.000000511 0.000000675 11 6 0.000000633 -0.000000175 0.000000489 12 6 -0.000000052 -0.000000206 0.000000391 13 6 0.000000158 0.000000443 -0.000000014 14 6 -0.000000045 0.000000088 0.000000004 15 6 0.000000067 0.000000582 -0.000000198 16 6 -0.000000054 0.000000046 -0.000000195 17 6 -0.000000252 -0.000000220 -0.000000331 18 6 -0.000000051 -0.000000250 -0.000000372 19 6 -0.000000363 -0.000001034 -0.000000399 20 6 -0.000000181 -0.000000489 -0.000000225 21 6 -0.000000288 -0.000000581 -0.000000446 22 6 -0.000000160 -0.000000913 -0.000000438 23 6 -0.000000514 -0.000000730 -0.000000466 24 6 -0.000000332 -0.000000627 -0.000000281 25 6 -0.000000327 -0.000000490 -0.000000279 26 6 0.000000109 0.000000368 0.000000178 27 6 0.000000302 0.000000418 -0.000000005 28 6 0.000000157 0.000000609 0.000000391 29 6 0.000000355 0.000000778 0.000000218 30 6 0.000000356 0.000000714 0.000000306 31 6 -0.000000007 0.000000626 0.000000472 32 1 0.000000258 -0.000000257 0.000000620 33 1 0.000000324 0.000000215 0.000000635 34 1 -0.000000072 -0.000000059 0.000000034 35 1 0.000000021 0.000000430 -0.000000082 36 1 -0.000000228 -0.000000349 -0.000000252 37 1 -0.000000341 -0.000000602 -0.000000299 38 1 -0.000000396 -0.000000964 -0.000000364 39 1 -0.000000330 -0.000000634 -0.000000397 40 1 -0.000000233 -0.000000278 -0.000000374 41 1 0.000000105 0.000000363 0.000000061 42 1 0.000000356 0.000000940 0.000000305 43 1 0.000000338 0.000000869 0.000000336 44 1 0.000000175 0.000000240 0.000000269 45 1 0.000000165 -0.000000081 0.000000250 46 1 -0.000000018 0.000000270 -0.000000304 47 1 -0.000000120 0.000000351 -0.000000373 48 1 0.000000032 0.000000572 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001118 RMS 0.000000400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000059 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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= -2.68D-11 DEPred=-8.57D-12 R= 3.13D+00 Trust test= 3.13D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00206 0.00228 0.00252 0.00368 0.00479 Eigenvalues --- 0.00787 0.00908 0.01282 0.01557 0.01565 Eigenvalues --- 0.01739 0.01821 0.01886 0.02003 0.02021 Eigenvalues --- 0.02083 0.02091 0.02112 0.02130 0.02130 Eigenvalues --- 0.02134 0.02159 0.02162 0.02167 0.02188 Eigenvalues --- 0.02195 0.02216 0.02226 0.02238 0.02298 Eigenvalues --- 0.02411 0.02427 0.02757 0.03018 0.04312 Eigenvalues --- 0.04526 0.04768 0.05142 0.05473 0.05510 Eigenvalues --- 0.05561 0.05899 0.06422 0.06787 0.07021 Eigenvalues --- 0.07507 0.08106 0.08479 0.09723 0.12699 Eigenvalues --- 0.15343 0.15761 0.15854 0.15984 0.15991 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16027 0.16092 0.16137 0.17107 0.18195 Eigenvalues --- 0.19173 0.20002 0.20512 0.22040 0.22052 Eigenvalues --- 0.22399 0.22856 0.22979 0.23255 0.23627 Eigenvalues --- 0.23866 0.24523 0.24659 0.24750 0.24965 Eigenvalues --- 0.25000 0.25043 0.25435 0.25772 0.26456 Eigenvalues --- 0.27016 0.28194 0.28675 0.29312 0.30109 Eigenvalues --- 0.31900 0.32346 0.33836 0.34344 0.34489 Eigenvalues --- 0.34554 0.34798 0.34882 0.35317 0.35346 Eigenvalues --- 0.35379 0.35397 0.35432 0.35462 0.35496 Eigenvalues --- 0.35677 0.35887 0.35960 0.36270 0.36933 Eigenvalues --- 0.37764 0.38760 0.40892 0.41406 0.41833 Eigenvalues --- 0.42492 0.43326 0.44790 0.45324 0.45621 Eigenvalues --- 0.45963 0.46196 0.46594 0.47020 0.47420 Eigenvalues --- 0.47549 0.48378 0.48662 0.49796 0.51094 Eigenvalues --- 0.51486 0.52313 0.53640 0.53800 0.58259 Eigenvalues --- 0.63389 0.64275 1.25679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.72853699D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.83833 0.30245 -0.12890 -0.01913 0.00725 Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 0.00000 0.00000 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84602 0.00000 0.00000 0.00000 0.00000 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97984 0.00000 0.00000 0.00000 0.00000 2.97984 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65672 0.00000 0.00000 0.00000 0.00000 2.65672 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86590 0.00000 0.00000 0.00000 0.00000 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10777 0.00000 0.00000 0.00000 0.00000 2.10777 A5 2.26568 0.00000 0.00000 0.00000 0.00000 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93074 0.00000 0.00000 0.00000 0.00000 1.93074 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A24 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93540 0.00000 0.00000 0.00000 0.00000 1.93540 A29 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.93175 0.00000 0.00000 0.00000 0.00000 1.93174 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13662 0.00000 0.00000 0.00000 0.00000 2.13662 A41 2.16654 0.00000 0.00000 0.00000 0.00000 2.16654 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.24625 0.00000 0.00000 0.00000 0.00000 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20655 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13995 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03943 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D2 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11204 D5 1.23327 0.00000 0.00000 0.00000 0.00000 1.23327 D6 -0.87111 0.00000 0.00000 0.00000 0.00000 -0.87111 D7 -2.96875 0.00000 0.00000 0.00000 0.00000 -2.96875 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D10 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D11 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13553 D12 -3.11837 0.00000 0.00000 0.00000 0.00000 -3.11837 D13 0.03184 0.00000 0.00000 0.00000 0.00000 0.03185 D14 -1.56237 0.00000 0.00000 -0.00001 -0.00001 -1.56238 D15 2.57638 0.00000 0.00000 -0.00001 -0.00001 2.57637 D16 0.53803 0.00000 0.00000 -0.00001 -0.00001 0.53803 D17 1.55092 0.00000 0.00000 -0.00001 -0.00001 1.55091 D18 -0.59350 0.00000 0.00000 -0.00001 -0.00001 -0.59352 D19 -2.63185 0.00000 0.00000 -0.00001 -0.00001 -2.63186 D20 0.00031 0.00000 0.00000 0.00000 0.00000 0.00030 D21 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D25 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D28 0.01242 0.00000 0.00000 0.00000 0.00000 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.02353 0.00000 0.00000 0.00000 0.00000 3.02353 D32 -1.14108 0.00000 0.00000 0.00000 0.00000 -1.14108 D33 3.03995 0.00000 0.00000 0.00000 0.00000 3.03994 D34 -1.12963 0.00000 0.00000 0.00000 0.00000 -1.12964 D35 0.98894 0.00000 0.00000 0.00000 0.00000 0.98894 D36 -1.15726 0.00000 0.00000 0.00000 0.00000 -1.15726 D37 0.95635 0.00000 0.00000 0.00000 0.00000 0.95634 D38 3.07492 0.00000 0.00000 0.00000 0.00000 3.07492 D39 -1.05217 0.00000 0.00000 0.00000 0.00000 -1.05217 D40 1.08381 0.00000 0.00000 0.00000 0.00000 1.08381 D41 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02728 0.00000 0.00000 0.00000 0.00000 -1.02728 D44 1.03588 0.00000 0.00000 0.00000 0.00000 1.03588 D45 1.00849 0.00000 0.00000 0.00000 0.00000 1.00849 D46 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D47 -1.07556 0.00000 0.00000 0.00000 0.00000 -1.07556 D48 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D49 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D50 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 D51 -1.05859 0.00000 0.00000 0.00000 0.00000 -1.05859 D52 -2.10885 0.00000 0.00000 0.00000 0.00000 -2.10885 D53 1.04761 0.00000 0.00000 0.00000 0.00000 1.04761 D54 1.00684 0.00000 0.00000 0.00000 0.00000 1.00684 D55 3.10218 0.00000 0.00000 0.00000 0.00000 3.10218 D56 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 0.00000 0.00000 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08051 0.00000 0.00000 0.00000 0.00000 3.08051 D61 -1.10734 0.00000 0.00000 0.00000 0.00000 -1.10734 D62 0.98309 0.00000 0.00000 0.00000 0.00000 0.98309 D63 2.35672 0.00000 0.00000 0.00000 0.00000 2.35672 D64 -0.81464 0.00000 0.00000 0.00000 0.00000 -0.81464 D65 -1.76873 0.00000 0.00000 0.00000 0.00000 -1.76873 D66 1.34310 0.00000 0.00000 0.00000 0.00000 1.34310 D67 0.29759 0.00000 0.00000 0.00000 0.00000 0.29759 D68 -2.87377 0.00000 0.00000 0.00000 0.00000 -2.87376 D69 -0.01182 0.00000 0.00000 0.00000 0.00000 -0.01182 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10424 0.00000 0.00000 0.00000 0.00000 3.10424 D72 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02286 D73 2.87686 0.00000 0.00000 -0.00001 0.00000 2.87685 D74 -0.26771 0.00000 0.00000 -0.00001 0.00000 -0.26771 D75 -0.27997 0.00000 0.00000 -0.00001 0.00000 -0.27997 D76 2.85865 0.00000 0.00000 -0.00001 0.00000 2.85864 D77 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D78 -0.03263 0.00000 0.00000 0.00000 0.00000 -0.03263 D79 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D82 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D83 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11669 0.00000 0.00000 0.00000 0.00000 -3.11669 D88 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14003 0.00000 0.00000 0.00000 0.00000 3.14002 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.305509D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976852 7.971732 6.696929 2 9 0 -2.016898 10.811582 2.783795 3 9 0 2.367124 9.375149 -0.102698 4 8 0 1.104928 8.434486 4.445320 5 7 0 1.123581 11.229113 5.090319 6 7 0 2.132036 10.951821 5.961987 7 7 0 2.710035 12.671586 4.595486 8 7 0 -0.486138 7.370474 6.501436 9 7 0 3.756467 4.178471 12.018945 10 6 0 3.052634 11.841748 5.621967 11 6 0 1.492167 12.253325 4.287995 12 6 0 -0.101624 10.449356 5.099351 13 6 0 -0.045960 9.200646 4.160447 14 6 0 -1.344571 8.331304 4.371055 15 6 0 -1.359599 7.097173 3.445102 16 6 0 -1.466047 7.884001 5.808914 17 6 0 -2.189195 7.268032 8.064046 18 6 0 -0.867239 7.020396 7.787379 19 6 0 2.976412 4.663372 11.304157 20 6 0 0.121784 6.424047 8.703180 21 6 0 -0.119248 6.345732 10.086489 22 6 0 0.809602 5.768381 10.940904 23 6 0 2.014224 5.258752 10.425496 24 6 0 2.270073 5.339638 9.046605 25 6 0 1.332002 5.916361 8.199913 26 6 0 0.066136 9.652616 2.700976 27 6 0 1.181173 9.301657 1.931651 28 6 0 1.278876 9.730869 0.613866 29 6 0 0.301639 10.509752 0.007381 30 6 0 -0.815223 10.868089 0.761505 31 6 0 -0.909884 10.437943 2.077698 32 1 0 4.001832 11.898745 6.136874 33 1 0 0.851025 12.655891 3.516896 34 1 0 0.959389 8.016130 5.315996 35 1 0 -2.207893 8.958545 4.135390 36 1 0 -2.739766 7.060744 8.969424 37 1 0 -1.032812 6.754753 10.504468 38 1 0 0.614494 5.716109 12.006299 39 1 0 3.199268 4.948479 8.647080 40 1 0 1.528454 5.971156 7.135932 41 1 0 1.965350 8.698105 2.368565 42 1 0 0.415277 10.824693 -1.023396 43 1 0 -1.611391 11.473790 0.343781 44 1 0 -0.931400 11.097833 4.814991 45 1 0 -0.249458 10.125195 6.129813 46 1 0 -0.472639 6.483956 3.617444 47 1 0 -2.247834 6.489295 3.636568 48 1 0 -1.373675 7.401986 2.396236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929389 0.000000 3 F 8.761426 5.441951 0.000000 4 O 4.684529 4.261108 4.812738 0.000000 5 N 5.477708 3.918800 5.652522 2.868155 0.000000 6 N 5.960017 5.228214 6.270691 3.113231 1.361499 7 N 7.671074 5.393119 5.749523 4.533424 2.200551 8 N 2.569704 5.292003 7.468227 2.809133 4.412657 9 N 9.383510 12.752172 13.261597 9.083178 10.229834 10 C 7.244810 5.900561 6.271031 4.097255 2.092658 11 C 6.641320 4.081026 5.322371 3.841645 1.352253 12 C 4.117987 3.026760 5.857470 2.437874 1.452319 13 C 4.066214 2.893938 4.901820 1.411630 2.519358 14 C 2.864145 3.020462 5.905993 2.452796 3.873811 15 C 3.735604 3.829647 5.627124 2.977034 5.093707 16 C 1.754650 4.245646 7.201658 2.961813 4.290959 17 C 1.727601 6.361406 9.586224 5.030611 5.958834 18 C 2.558239 6.382057 8.846427 4.130188 5.380594 19 C 8.222721 11.633150 12.356715 8.047820 9.227877 20 C 4.002738 7.672258 9.554792 4.810178 6.094672 21 C 4.722170 8.767795 10.916911 6.138754 7.096038 22 C 6.099451 9.998069 11.721595 7.027656 8.009215 23 C 6.795094 10.270319 11.309825 6.831883 8.056213 24 C 6.322904 9.356445 10.000225 5.666345 7.186971 25 C 5.004970 8.031976 9.053620 4.526531 6.159411 26 C 5.296488 2.385181 3.637599 2.367629 3.051638 27 C 6.462643 3.637813 2.355941 2.660137 3.700755 28 C 7.629511 4.091291 1.350661 4.048568 4.723080 29 C 7.870204 3.629765 2.359167 4.964605 5.198974 30 C 6.949157 2.353056 3.619814 4.814550 4.756883 31 C 5.629552 1.365159 4.077062 3.698505 3.719787 32 H 8.027273 6.974967 6.926259 4.822292 3.134966 33 H 6.834223 3.487678 5.115006 4.329746 2.141412 34 H 4.171683 4.804672 5.761153 0.976872 3.225081 35 H 2.850716 2.301528 6.250259 3.368306 4.143198 36 H 2.459743 7.270029 10.664904 6.093961 6.881003 37 H 4.444961 8.776963 11.442815 6.641139 7.347309 38 H 6.795219 10.860140 12.770595 8.049752 8.859072 39 H 7.147559 9.796043 9.841061 5.847503 7.510352 40 H 4.949021 7.412174 8.042903 3.672433 5.656374 41 H 6.609669 4.527416 2.593636 2.263345 3.810843 42 H 8.902210 4.517782 2.599725 6.007958 6.167881 43 H 7.381828 2.560591 4.520201 5.782592 5.483572 44 H 4.183070 2.320776 6.166974 3.372938 2.077496 45 H 3.521037 3.845881 6.800975 2.744153 2.045585 46 H 4.238843 4.669909 5.501155 2.641716 5.218601 47 H 3.477772 4.411656 6.603642 3.959654 5.995474 48 H 4.625013 3.491315 4.912394 3.377613 5.304835 6 7 8 9 10 6 N 0.000000 7 N 2.271343 0.000000 8 N 4.468992 6.476879 0.000000 9 N 9.230589 11.328537 7.657120 0.000000 10 C 1.324796 1.363696 5.769634 10.007123 0.000000 11 C 2.214858 1.323894 5.714477 11.406047 2.093785 12 C 2.446600 3.619062 3.404880 10.103943 3.487295 13 C 3.325031 4.453335 3.003917 10.071578 4.325823 14 C 4.635188 5.943757 2.489704 10.087459 5.763975 15 C 5.777935 6.997098 3.190424 10.402103 6.835023 16 C 4.730873 6.467847 1.305189 8.920207 6.009758 17 C 6.054915 8.076618 2.313579 7.780586 7.372883 18 C 5.271035 7.410871 1.386161 6.881958 6.580262 19 C 8.294356 10.450297 6.510283 1.163846 9.155445 20 C 5.661801 7.912265 2.472443 5.408126 6.887325 21 C 6.579959 8.841515 3.746640 4.842785 7.758801 22 C 7.307974 9.567142 4.894335 3.517670 8.379025 23 C 7.235180 9.456388 5.109739 2.596439 8.215110 24 C 6.405507 8.588567 4.266015 3.520296 7.390398 25 C 5.568143 7.779713 2.881823 4.845957 6.687047 26 C 4.073091 4.437742 4.467289 11.419692 4.716319 27 C 4.457667 4.559589 5.233768 11.603132 4.855189 28 C 5.551667 5.152604 6.584088 12.924527 5.716914 29 C 6.245248 5.614678 7.255923 14.010661 6.392634 30 C 5.978158 5.511757 6.729667 13.870158 6.287482 31 C 4.960348 4.942897 5.399850 12.640578 5.498551 32 H 2.103185 2.154507 6.385924 9.708841 1.081367 33 H 3.243967 2.149307 6.215394 12.352858 3.152973 34 H 3.226560 5.025650 1.977800 8.214670 4.371573 35 H 5.113179 6.179351 3.329352 10.980580 6.180285 36 H 6.922399 8.961764 3.356447 7.733572 8.222856 37 H 6.947358 9.161544 4.086837 5.645181 8.149062 38 H 8.139369 10.377384 5.852507 3.498069 9.177564 39 H 6.662493 8.735052 4.904291 3.503264 7.529274 40 H 5.152619 7.262627 2.533626 5.658762 6.251325 41 H 4.244962 4.615439 4.985281 10.805787 4.652881 42 H 7.194373 6.344191 8.328702 15.014609 7.221558 43 H 6.771258 6.179517 7.484658 14.776502 7.053210 44 H 3.274380 3.973026 4.115284 11.034066 4.132451 45 H 2.526458 4.194861 2.789733 9.278623 3.756098 46 H 5.678295 7.026574 3.017201 9.684308 6.719494 47 H 6.671205 7.982525 3.476710 10.566730 7.790091 48 H 6.132366 7.020119 4.200164 11.371276 7.050464 11 12 13 14 15 11 C 0.000000 12 C 2.540231 0.000000 13 C 3.420665 1.563303 0.000000 14 C 4.841098 2.561538 1.576864 0.000000 15 C 5.952221 3.944131 2.581078 1.542949 0.000000 16 C 5.491377 2.991016 2.543156 1.510720 2.493599 17 C 7.257006 4.823712 4.854538 3.934733 4.695963 18 C 6.722799 4.423735 4.310757 3.690203 4.370776 19 C 10.442073 9.025051 8.986333 8.955028 9.299953 20 C 7.439912 5.407459 5.326731 4.955314 5.504088 21 C 8.433200 6.458452 6.578289 6.173338 6.797879 22 C 9.315664 7.540929 7.647681 7.373734 7.915691 23 C 9.320167 7.732206 7.683341 7.574849 7.967959 24 C 8.429031 6.878589 6.644240 6.623933 6.902194 25 C 7.448883 5.675986 5.385405 5.258911 5.589925 26 C 3.363908 2.532812 1.531959 2.554432 3.019392 27 C 3.789646 3.605150 2.546290 3.643029 3.688605 28 C 4.461782 4.747797 3.822900 4.791422 4.681218 29 C 4.772951 5.108270 4.368357 5.147552 5.120872 30 C 4.436109 4.416046 3.863281 4.443460 4.660240 31 C 3.735086 3.127907 2.571986 3.144259 3.637689 32 H 3.137276 4.473872 5.250773 6.665491 7.684118 33 H 1.080609 2.877586 3.627321 4.924661 5.982588 34 H 4.392545 2.663320 1.936259 2.510075 3.118081 35 H 4.956744 2.754652 2.175591 1.092838 2.158890 36 H 8.172388 5.780999 5.912869 4.970502 5.694235 37 H 8.674927 6.613055 6.870435 6.340463 7.075217 38 H 10.152720 8.403713 8.610203 8.305067 8.893732 39 H 8.676208 7.330888 6.981569 7.097490 7.242978 40 H 6.897659 5.182576 4.664965 4.633478 4.819854 41 H 4.067886 3.846616 2.740212 3.885883 3.844113 42 H 5.604601 6.155980 5.451834 6.197915 6.083754 43 H 5.079032 5.093555 4.710063 5.115207 5.369950 44 H 2.736159 1.090830 2.193570 2.832220 4.250320 45 H 3.309756 1.090315 2.185086 2.740538 4.196308 46 H 6.131535 4.249482 2.803090 2.177358 1.091987 47 H 6.901884 4.735824 3.531872 2.179071 1.093223 48 H 5.943676 4.267482 2.847884 2.182748 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447035 0.000000 18 C 2.240248 1.373112 0.000000 19 C 7.765667 6.630692 5.718124 0.000000 20 C 3.609633 2.541934 1.473937 4.244285 0.000000 21 C 4.741075 3.037367 2.510094 3.727755 1.406333 22 C 5.999312 4.417923 3.784713 2.459281 2.431131 23 C 6.349571 5.223254 4.285543 1.432595 2.811692 24 C 5.560128 4.956733 3.775357 2.460242 2.430850 25 C 4.173435 3.774163 2.495143 3.729664 1.405578 26 C 3.890355 6.287709 5.802695 10.362287 6.815659 27 C 4.904151 7.287063 6.609818 10.610392 7.433475 28 C 6.159062 8.578944 7.963150 11.951714 8.815381 29 C 6.608863 9.034537 8.606408 12.998143 9.609488 30 C 5.899550 8.256835 8.010640 12.807127 9.148644 31 C 4.555646 6.893572 6.654465 11.557530 7.814903 32 H 6.791423 7.967830 7.087334 8.950023 7.184220 33 H 5.778677 7.677796 7.276556 11.359537 8.140345 34 H 2.478542 4.245588 3.230448 7.153142 3.835275 35 H 2.122655 4.276976 4.346355 9.834468 5.719772 36 H 3.505557 1.079724 2.214772 6.623675 2.943593 37 H 4.848827 2.748879 2.735060 4.592086 2.164971 38 H 6.887379 5.080403 4.657895 2.679537 3.413874 39 H 6.199810 5.895404 4.644179 2.681606 3.413408 40 H 3.793019 4.045269 2.695298 4.602280 2.154089 41 H 4.926790 7.193321 6.340490 9.856273 6.978355 42 H 7.672517 10.100234 9.682318 14.017483 10.679799 43 H 6.540289 8.810491 8.705953 13.695238 9.918838 44 H 3.406236 5.177430 5.046256 9.938942 6.170210 45 H 2.570217 3.958184 3.573368 8.186061 4.523112 46 H 2.783797 4.830488 4.222776 8.619514 5.120707 47 H 2.697310 4.495824 4.406511 9.456144 5.593738 48 H 3.447788 5.727747 5.428306 10.284663 6.555174 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405874 0.000000 24 C 2.793285 2.430055 1.404758 0.000000 25 C 2.418606 2.794250 2.418904 1.389055 0.000000 26 C 8.094174 9.139827 9.097764 7.982864 6.767594 27 C 8.770973 9.684458 9.443752 8.216195 7.125593 28 C 10.156008 11.071099 10.807805 9.559104 8.491254 29 C 10.913507 11.928141 11.791653 10.597753 9.448728 30 C 10.387080 11.500749 11.526628 10.427161 9.190217 31 C 9.028402 10.164539 10.249886 9.201657 7.934247 32 H 7.963587 8.417267 8.150606 7.381558 6.868263 33 H 9.160737 10.126965 10.188202 9.280029 8.220904 34 H 5.168298 6.059241 5.901086 4.774824 3.586760 35 H 6.826772 8.099225 8.430907 7.567609 6.189191 36 H 2.937039 4.260863 5.288454 5.297797 4.298960 37 H 1.084714 2.134923 3.395392 3.877753 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878595 39 H 3.877727 3.412385 2.159483 1.084448 2.150218 40 H 3.400150 3.877587 3.400695 2.144641 1.083352 41 H 8.333401 9.132581 8.760462 7.481201 6.491830 42 H 11.990678 12.994855 12.830178 11.615981 10.488161 43 H 11.110528 12.276477 12.385990 11.332816 10.063169 44 H 7.143581 8.304273 8.616806 7.830249 6.590018 45 H 5.473261 6.576476 6.874549 6.144694 4.949810 46 H 6.480165 7.469220 7.350863 6.189323 4.957611 47 H 6.793598 7.951160 8.109804 7.141547 5.828172 48 H 7.863158 8.969208 8.974426 7.858599 6.573464 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436368 1.389055 0.000000 30 C 2.452695 2.794378 2.387534 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399824 1.387930 32 H 5.686844 5.690772 6.528231 7.293245 7.291150 33 H 3.209585 3.724632 4.143235 4.150233 3.683042 34 H 3.211591 3.627059 5.015219 5.901879 5.659178 35 H 2.776776 4.057088 5.015494 5.073899 4.119343 36 H 7.340594 8.362159 9.648544 10.072935 9.250387 37 H 8.396415 9.213124 10.584195 11.228073 10.577911 38 H 10.118588 10.708679 12.097406 12.924819 12.451200 39 H 8.203754 8.253475 9.544196 10.675599 10.646136 40 H 5.946457 6.188487 7.532269 8.539330 8.372938 41 H 2.151419 1.081712 2.148678 3.409573 3.875959 42 H 3.920027 3.411530 2.150088 1.083791 2.168383 43 H 3.418645 3.877874 3.385906 2.168460 1.084089 44 H 2.748233 4.000358 4.939976 4.997933 4.061653 45 H 3.475608 4.511040 5.737331 6.159202 5.448918 46 H 3.342245 3.676470 4.757282 5.462518 5.243508 47 H 4.029440 4.751232 5.664116 5.986225 5.430671 48 H 2.689100 3.217427 3.954310 4.262806 3.872736 31 32 33 34 35 31 C 0.000000 32 H 6.537263 0.000000 33 H 3.176694 4.167150 0.000000 34 H 4.454877 5.000500 4.977538 0.000000 35 H 2.847375 7.156214 4.838376 3.509082 0.000000 36 H 7.889856 8.768052 8.598228 5.286213 5.220385 37 H 9.197362 8.419274 9.338011 5.699139 6.841248 38 H 11.099395 9.173287 10.967520 7.083023 8.968304 39 H 9.496111 7.433131 9.551818 5.052095 8.103911 40 H 7.175194 6.500156 7.631646 2.796055 5.646949 41 H 3.373219 5.347103 4.269011 3.188165 4.539324 42 H 3.394468 8.080002 4.915019 6.954996 6.080839 43 H 2.138120 8.077672 4.186826 6.579303 4.588961 44 H 2.815793 5.169682 2.699933 3.650066 2.582217 45 H 4.117476 4.606408 3.800371 2.563545 3.028905 46 H 4.265679 7.462463 6.313080 2.698766 3.066426 47 H 4.451068 8.635508 6.902474 3.929119 2.519447 48 H 3.087654 7.944135 5.814524 3.787526 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315963 0.000000 38 H 4.720351 2.459247 0.000000 39 H 6.311711 4.962159 4.307513 0.000000 40 H 4.771436 4.303621 4.961941 2.474077 0.000000 41 H 8.269850 8.885861 10.178558 7.416333 5.509530 42 H 11.134543 12.310688 13.996795 11.653265 9.558797 43 H 9.754481 11.218004 13.195445 11.604606 9.288213 44 H 6.068573 7.158406 9.114146 8.340376 6.141699 45 H 4.863732 5.577736 7.397266 6.710345 4.629178 46 H 5.840910 6.915073 8.493782 6.413877 4.080085 47 H 5.385898 6.979599 8.879366 7.559779 5.174395 48 H 6.722309 8.141162 9.957324 8.124318 5.738844 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529404 0.000000 44 H 4.487188 5.997908 4.538220 0.000000 45 H 4.592270 7.218003 6.095222 1.771955 0.000000 46 H 3.522208 6.416213 6.075530 4.788783 4.429495 47 H 4.923169 6.899500 6.007719 4.935615 4.840407 48 H 3.581868 5.158407 4.566034 4.439061 4.755978 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773695 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275631 0.0713018 0.0647601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3142813364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.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. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3507 3423. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2951 905. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 0.000000026 -0.000000215 2 9 0.000000453 0.000000449 0.000000138 3 9 0.000000382 0.000000636 0.000000083 4 8 0.000000047 0.000000100 -0.000000074 5 7 0.000000232 0.000000331 0.000000081 6 7 0.000000198 -0.000000110 0.000000482 7 7 0.000000283 0.000000131 0.000000290 8 7 -0.000000183 -0.000000129 -0.000000031 9 7 -0.000000578 -0.000001097 -0.000000575 10 6 0.000000035 -0.000000560 0.000000898 11 6 0.000000239 -0.000000031 0.000000891 12 6 0.000000007 -0.000000193 0.000000286 13 6 0.000000218 0.000000473 0.000000005 14 6 -0.000000100 0.000000074 0.000000007 15 6 0.000000025 0.000000560 -0.000000212 16 6 -0.000000012 0.000000037 -0.000000193 17 6 -0.000000300 -0.000000207 -0.000000252 18 6 -0.000000002 -0.000000217 -0.000000479 19 6 -0.000000248 -0.000001109 -0.000000301 20 6 -0.000000241 -0.000000470 -0.000000182 21 6 -0.000000324 -0.000000582 -0.000000456 22 6 -0.000000239 -0.000000863 -0.000000397 23 6 -0.000000558 -0.000000714 -0.000000460 24 6 -0.000000333 -0.000000612 -0.000000421 25 6 -0.000000263 -0.000000488 -0.000000321 26 6 0.000000194 0.000000396 0.000000124 27 6 0.000000273 0.000000432 0.000000012 28 6 0.000000048 0.000000611 0.000000516 29 6 0.000000390 0.000000800 0.000000174 30 6 0.000000342 0.000000720 0.000000291 31 6 -0.000000064 0.000000595 0.000000532 32 1 0.000000263 -0.000000249 0.000000579 33 1 0.000000324 0.000000260 0.000000622 34 1 -0.000000067 -0.000000063 0.000000044 35 1 0.000000048 0.000000401 -0.000000060 36 1 -0.000000218 -0.000000340 -0.000000250 37 1 -0.000000312 -0.000000615 -0.000000288 38 1 -0.000000406 -0.000000956 -0.000000357 39 1 -0.000000315 -0.000000647 -0.000000405 40 1 -0.000000229 -0.000000296 -0.000000348 41 1 0.000000083 0.000000376 0.000000065 42 1 0.000000351 0.000000940 0.000000306 43 1 0.000000328 0.000000873 0.000000330 44 1 0.000000179 0.000000188 0.000000287 45 1 0.000000144 -0.000000048 0.000000198 46 1 -0.000000041 0.000000288 -0.000000305 47 1 -0.000000094 0.000000355 -0.000000389 48 1 0.000000032 0.000000545 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001109 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000291 RMS 0.000000052 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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 20 DE= 9.05D-11 DEPred=-3.31D-12 R=-2.74D+01 Trust test=-2.74D+01 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00182 0.00228 0.00257 0.00360 0.00424 Eigenvalues --- 0.00786 0.00907 0.01314 0.01534 0.01568 Eigenvalues --- 0.01739 0.01822 0.01886 0.02002 0.02020 Eigenvalues --- 0.02083 0.02091 0.02115 0.02130 0.02132 Eigenvalues --- 0.02134 0.02161 0.02162 0.02167 0.02188 Eigenvalues --- 0.02195 0.02216 0.02226 0.02241 0.02299 Eigenvalues --- 0.02416 0.02427 0.02822 0.03036 0.04302 Eigenvalues --- 0.04519 0.04768 0.05135 0.05405 0.05514 Eigenvalues --- 0.05553 0.05896 0.06422 0.06765 0.07073 Eigenvalues --- 0.07514 0.08107 0.08555 0.09710 0.12643 Eigenvalues --- 0.15256 0.15797 0.15898 0.15987 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16015 Eigenvalues --- 0.16029 0.16136 0.16225 0.17153 0.18229 Eigenvalues --- 0.19157 0.20096 0.20568 0.22004 0.22103 Eigenvalues --- 0.22388 0.22842 0.22943 0.23171 0.23656 Eigenvalues --- 0.23853 0.24552 0.24681 0.24799 0.24989 Eigenvalues --- 0.25006 0.25083 0.25475 0.25787 0.26575 Eigenvalues --- 0.27131 0.28267 0.28652 0.29348 0.30193 Eigenvalues --- 0.31935 0.32298 0.33881 0.34336 0.34492 Eigenvalues --- 0.34516 0.34777 0.34883 0.35290 0.35323 Eigenvalues --- 0.35385 0.35389 0.35439 0.35460 0.35497 Eigenvalues --- 0.35674 0.35890 0.35957 0.36262 0.37006 Eigenvalues --- 0.37757 0.38766 0.40916 0.41377 0.41849 Eigenvalues --- 0.42513 0.43382 0.44789 0.45222 0.45599 Eigenvalues --- 0.46044 0.46207 0.46617 0.47012 0.47434 Eigenvalues --- 0.48012 0.48172 0.48679 0.49791 0.50908 Eigenvalues --- 0.51521 0.52349 0.53536 0.55733 0.59759 Eigenvalues --- 0.63458 0.64494 1.25847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.18059815D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.82765 0.25634 -0.13710 0.04196 0.01115 Iteration 1 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 0.00000 0.00000 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84602 0.00000 0.00000 0.00000 0.00000 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97984 0.00000 0.00000 0.00000 0.00000 2.97984 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65672 0.00000 0.00000 0.00000 0.00000 2.65672 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86590 0.00000 0.00000 0.00000 0.00000 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10777 0.00000 0.00000 0.00000 0.00000 2.10776 A5 2.26568 0.00000 0.00000 0.00000 0.00000 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93074 0.00000 0.00000 0.00000 0.00000 1.93074 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A24 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93540 0.00000 0.00000 0.00000 0.00000 1.93540 A29 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13662 0.00000 0.00000 0.00000 0.00000 2.13662 A41 2.16654 0.00000 0.00000 0.00000 0.00000 2.16654 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.24625 0.00000 0.00000 0.00000 0.00000 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20655 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D2 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11204 D5 1.23327 0.00000 0.00000 0.00000 0.00000 1.23327 D6 -0.87111 0.00000 0.00000 0.00000 0.00000 -0.87111 D7 -2.96875 0.00000 0.00000 0.00000 0.00000 -2.96875 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D10 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D11 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13552 D12 -3.11837 0.00000 0.00000 0.00000 0.00000 -3.11837 D13 0.03185 0.00000 0.00000 0.00000 0.00000 0.03185 D14 -1.56238 0.00000 0.00000 0.00000 0.00000 -1.56238 D15 2.57637 0.00000 0.00000 0.00000 0.00000 2.57637 D16 0.53803 0.00000 0.00000 0.00000 0.00000 0.53802 D17 1.55091 0.00000 0.00000 0.00000 0.00000 1.55091 D18 -0.59352 0.00000 0.00000 0.00000 0.00000 -0.59352 D19 -2.63186 0.00000 0.00000 0.00000 0.00000 -2.63187 D20 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D21 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D25 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D28 0.01242 0.00000 0.00000 0.00000 0.00000 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.02353 0.00000 0.00000 0.00000 0.00000 3.02353 D32 -1.14108 0.00000 0.00000 0.00000 0.00000 -1.14108 D33 3.03994 0.00000 0.00000 0.00000 0.00000 3.03994 D34 -1.12964 0.00000 0.00000 0.00000 0.00000 -1.12963 D35 0.98894 0.00000 0.00000 0.00000 0.00000 0.98894 D36 -1.15726 0.00000 0.00000 0.00000 0.00000 -1.15726 D37 0.95634 0.00000 0.00000 0.00000 0.00000 0.95635 D38 3.07492 0.00000 0.00000 0.00000 0.00000 3.07492 D39 -1.05217 0.00000 0.00000 0.00000 0.00000 -1.05217 D40 1.08381 0.00000 0.00000 0.00000 0.00000 1.08381 D41 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02728 0.00000 0.00000 0.00000 0.00000 -1.02728 D44 1.03588 0.00000 0.00000 0.00000 0.00000 1.03588 D45 1.00849 0.00000 0.00000 0.00000 0.00000 1.00849 D46 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D47 -1.07556 0.00000 0.00000 0.00000 0.00000 -1.07556 D48 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D49 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D50 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 D51 -1.05859 0.00000 0.00000 0.00000 0.00000 -1.05859 D52 -2.10885 0.00000 0.00000 0.00000 0.00000 -2.10885 D53 1.04761 0.00000 0.00000 0.00000 0.00000 1.04761 D54 1.00684 0.00000 0.00000 0.00000 0.00000 1.00684 D55 3.10218 0.00000 0.00000 0.00000 0.00000 3.10218 D56 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 0.00000 0.00000 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08051 0.00000 0.00000 0.00000 0.00000 3.08051 D61 -1.10734 0.00000 0.00000 0.00000 0.00000 -1.10734 D62 0.98309 0.00000 0.00000 0.00000 0.00000 0.98308 D63 2.35672 0.00000 0.00000 0.00000 0.00000 2.35672 D64 -0.81464 0.00000 0.00000 0.00000 0.00000 -0.81464 D65 -1.76873 0.00000 0.00000 0.00000 0.00000 -1.76873 D66 1.34310 0.00000 0.00000 0.00000 0.00000 1.34310 D67 0.29759 0.00000 0.00000 0.00000 0.00000 0.29759 D68 -2.87376 0.00000 0.00000 0.00000 0.00000 -2.87376 D69 -0.01182 0.00000 0.00000 0.00000 0.00000 -0.01182 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10424 0.00000 0.00000 0.00000 0.00000 3.10424 D72 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02286 D73 2.87685 0.00000 0.00000 -0.00001 -0.00001 2.87685 D74 -0.26771 0.00000 0.00000 -0.00001 -0.00001 -0.26772 D75 -0.27997 0.00000 0.00000 0.00000 -0.00001 -0.27998 D76 2.85864 0.00000 0.00000 0.00000 -0.00001 2.85864 D77 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D78 -0.03263 0.00000 0.00000 0.00000 0.00000 -0.03263 D79 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D82 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D83 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11669 0.00000 0.00000 0.00000 0.00000 -3.11669 D88 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.655598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976852 7.971729 6.696928 2 9 0 -2.016898 10.811581 2.783797 3 9 0 2.367124 9.375153 -0.102698 4 8 0 1.104929 8.434485 4.445319 5 7 0 1.123580 11.229112 5.090320 6 7 0 2.132035 10.951820 5.961989 7 7 0 2.710035 12.671584 4.595486 8 7 0 -0.486138 7.370472 6.501435 9 7 0 3.756467 4.178475 12.018948 10 6 0 3.052633 11.841747 5.621968 11 6 0 1.492166 12.253323 4.287996 12 6 0 -0.101625 10.449354 5.099352 13 6 0 -0.045960 9.200645 4.160447 14 6 0 -1.344570 8.331302 4.371054 15 6 0 -1.359598 7.097173 3.445100 16 6 0 -1.466047 7.883998 5.808913 17 6 0 -2.189195 7.268031 8.064045 18 6 0 -0.867239 7.020394 7.787378 19 6 0 2.976412 4.663374 11.304159 20 6 0 0.121784 6.424047 8.703180 21 6 0 -0.119245 6.345739 10.086490 22 6 0 0.809605 5.768389 10.940905 23 6 0 2.014223 5.258753 10.425497 24 6 0 2.270070 5.339632 9.046605 25 6 0 1.331999 5.916354 8.199912 26 6 0 0.066136 9.652617 2.700976 27 6 0 1.181173 9.301659 1.931651 28 6 0 1.278876 9.730872 0.613866 29 6 0 0.301639 10.509756 0.007382 30 6 0 -0.815224 10.868091 0.761507 31 6 0 -0.909884 10.437944 2.077699 32 1 0 4.001831 11.898744 6.136875 33 1 0 0.851024 12.655890 3.516896 34 1 0 0.959390 8.016129 5.315994 35 1 0 -2.207893 8.958543 4.135389 36 1 0 -2.739766 7.060743 8.969422 37 1 0 -1.032807 6.754766 10.504469 38 1 0 0.614499 5.716123 12.006301 39 1 0 3.199263 4.948468 8.647080 40 1 0 1.528449 5.971143 7.135930 41 1 0 1.965351 8.698107 2.368564 42 1 0 0.415277 10.824698 -1.023394 43 1 0 -1.611391 11.473792 0.343784 44 1 0 -0.931401 11.097830 4.814993 45 1 0 -0.249457 10.125192 6.129813 46 1 0 -0.472637 6.483955 3.617441 47 1 0 -2.247832 6.489294 3.636565 48 1 0 -1.373673 7.401986 2.396234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929387 0.000000 3 F 8.761426 5.441951 0.000000 4 O 4.684529 4.261108 4.812738 0.000000 5 N 5.477707 3.918799 5.652522 2.868155 0.000000 6 N 5.960017 5.228214 6.270692 3.113232 1.361499 7 N 7.671073 5.393118 5.749519 4.533423 2.200551 8 N 2.569705 5.292002 7.468227 2.809134 4.412657 9 N 9.383510 12.752170 13.261600 9.083179 10.229832 10 C 7.244809 5.900560 6.271029 4.097254 2.092658 11 C 6.641319 4.081025 5.322368 3.841644 1.352253 12 C 4.117985 3.026760 5.857470 2.437874 1.452319 13 C 4.066214 2.893938 4.901819 1.411630 2.519358 14 C 2.864145 3.020462 5.905993 2.452796 3.873811 15 C 3.735605 3.829647 5.627124 2.977034 5.093707 16 C 1.754650 4.245645 7.201658 2.961814 4.290959 17 C 1.727601 6.361404 9.586225 5.030611 5.958833 18 C 2.558239 6.382056 8.846428 4.130188 5.380593 19 C 8.222721 11.633149 12.356717 8.047820 9.227876 20 C 4.002738 7.672256 9.554793 4.810179 6.094670 21 C 4.722170 8.767791 10.916910 6.138752 7.096031 22 C 6.099451 9.998065 11.721594 7.027654 8.009208 23 C 6.795094 10.270318 11.309827 6.831883 8.056212 24 C 6.322904 9.356446 10.000229 5.666348 7.186975 25 C 5.004970 8.031978 9.053624 4.526535 6.159416 26 C 5.296487 2.385181 3.637599 2.367629 3.051637 27 C 6.462642 3.637813 2.355941 2.660137 3.700755 28 C 7.629511 4.091291 1.350661 4.048568 4.723079 29 C 7.870203 3.629765 2.359167 4.964605 5.198973 30 C 6.949156 2.353056 3.619814 4.814550 4.756882 31 C 5.629550 1.365159 4.077063 3.698505 3.719786 32 H 8.027273 6.974966 6.926258 4.822291 3.134966 33 H 6.834222 3.487676 5.115003 4.329745 2.141412 34 H 4.171684 4.804671 5.761153 0.976872 3.225081 35 H 2.850716 2.301527 6.250258 3.368306 4.143198 36 H 2.459744 7.270027 10.664905 6.093961 6.881002 37 H 4.444961 8.776956 11.442812 6.641135 7.347298 38 H 6.795219 10.860134 12.770593 8.049750 8.859063 39 H 7.147559 9.796046 9.841067 5.847508 7.510359 40 H 4.949020 7.412178 8.042910 3.672440 5.656384 41 H 6.609669 4.527416 2.593636 2.263345 3.810843 42 H 8.902209 4.517782 2.599725 6.007958 6.167880 43 H 7.381826 2.560591 4.520201 5.782592 5.483570 44 H 4.183067 2.320775 6.166974 3.372938 2.077496 45 H 3.521037 3.845881 6.800974 2.744153 2.045585 46 H 4.238844 4.669909 5.501155 2.641715 5.218601 47 H 3.477773 4.411656 6.603642 3.959653 5.995474 48 H 4.625014 3.491315 4.912394 3.377613 5.304834 6 7 8 9 10 6 N 0.000000 7 N 2.271343 0.000000 8 N 4.468992 6.476878 0.000000 9 N 9.230587 11.328535 7.657120 0.000000 10 C 1.324796 1.363697 5.769633 10.007121 0.000000 11 C 2.214858 1.323894 5.714477 11.406045 2.093785 12 C 2.446600 3.619062 3.404880 10.103940 3.487295 13 C 3.325031 4.453334 3.003917 10.071578 4.325823 14 C 4.635189 5.943756 2.489704 10.087460 5.763975 15 C 5.777936 6.997096 3.190424 10.402105 6.835022 16 C 4.730873 6.467846 1.305189 8.920207 6.009758 17 C 6.054914 8.076617 2.313579 7.780585 7.372882 18 C 5.271034 7.410870 1.386161 6.881958 6.580261 19 C 8.294354 10.450295 6.510283 1.163846 9.155443 20 C 5.661799 7.912263 2.472443 5.408126 6.887323 21 C 6.579951 8.841508 3.746640 4.842786 7.758793 22 C 7.307967 9.567135 4.894335 3.517670 8.379018 23 C 7.235178 9.456386 5.109739 2.596439 8.215108 24 C 6.405511 8.588571 4.266015 3.520296 7.390402 25 C 5.568149 7.779717 2.881824 4.845957 6.687052 26 C 4.073091 4.437739 4.467289 11.419692 4.716318 27 C 4.457667 4.559587 5.233769 11.603133 4.855188 28 C 5.551667 5.152601 6.584089 12.924529 5.716913 29 C 6.245247 5.614674 7.255923 14.010663 6.392632 30 C 5.978157 5.511754 6.729666 13.870159 6.287480 31 C 4.960348 4.942895 5.399850 12.640578 5.498550 32 H 2.103185 2.154507 6.385924 9.708838 1.081367 33 H 3.243966 2.149307 6.215394 12.352856 3.152973 34 H 3.226561 5.025650 1.977800 8.214671 4.371572 35 H 5.113179 6.179351 3.329352 10.980580 6.180285 36 H 6.922398 8.961763 3.356447 7.733571 8.222855 37 H 6.947346 9.161532 4.086835 5.645181 8.149049 38 H 8.139358 10.377374 5.852506 3.498069 9.177553 39 H 6.662502 8.735060 4.904292 3.503264 7.529283 40 H 5.152630 7.262638 2.533627 5.658762 6.251336 41 H 4.244963 4.615437 4.985282 10.805789 4.652880 42 H 7.194373 6.344187 8.328702 15.014610 7.221556 43 H 6.771257 6.179514 7.484658 14.776502 7.053208 44 H 3.274380 3.973027 4.115282 11.034064 4.132451 45 H 2.526457 4.194861 2.789732 9.278619 3.756097 46 H 5.678295 7.026572 3.017202 9.684310 6.719493 47 H 6.671205 7.982524 3.476711 10.566732 7.790091 48 H 6.132367 7.020117 4.200164 11.371278 7.050462 11 12 13 14 15 11 C 0.000000 12 C 2.540231 0.000000 13 C 3.420664 1.563302 0.000000 14 C 4.841097 2.561538 1.576864 0.000000 15 C 5.952220 3.944131 2.581078 1.542949 0.000000 16 C 5.491376 2.991016 2.543157 1.510720 2.493599 17 C 7.257005 4.823710 4.854538 3.934733 4.695964 18 C 6.722798 4.423733 4.310756 3.690203 4.370777 19 C 10.442071 9.025049 8.986333 8.955028 9.299955 20 C 7.439910 5.407457 5.326731 4.955314 5.504089 21 C 8.433192 6.458445 6.578286 6.173337 6.797881 22 C 9.315657 7.540923 7.647678 7.373733 7.915693 23 C 9.320165 7.732204 7.683341 7.574849 7.967961 24 C 8.429035 6.878590 6.644242 6.623934 6.902195 25 C 7.448888 5.675988 5.385408 5.258912 5.589925 26 C 3.363907 2.532812 1.531959 2.554432 3.019392 27 C 3.789644 3.605150 2.546290 3.643029 3.688604 28 C 4.461780 4.747797 3.822900 4.791422 4.681218 29 C 4.772948 5.108270 4.368357 5.147552 5.120872 30 C 4.436107 4.416046 3.863281 4.443460 4.660240 31 C 3.735085 3.127906 2.571986 3.144259 3.637689 32 H 3.137276 4.473872 5.250773 6.665491 7.684117 33 H 1.080609 2.877586 3.627320 4.924660 5.982586 34 H 4.392545 2.663320 1.936259 2.510076 3.118081 35 H 4.956743 2.754652 2.175591 1.092838 2.158890 36 H 8.172387 5.780997 5.912869 4.970502 5.694237 37 H 8.674915 6.613046 6.870430 6.340461 7.075219 38 H 10.152710 8.403705 8.610199 8.305066 8.893735 39 H 8.676215 7.330893 6.981573 7.097492 7.242978 40 H 6.897669 5.182583 4.664970 4.633480 4.819853 41 H 4.067885 3.846616 2.740212 3.885883 3.844113 42 H 5.604598 6.155980 5.451834 6.197915 6.083754 43 H 5.079030 5.093554 4.710063 5.115207 5.369950 44 H 2.736160 1.090830 2.193570 2.832220 4.250320 45 H 3.309756 1.090315 2.185086 2.740538 4.196308 46 H 6.131534 4.249482 2.803090 2.177358 1.091987 47 H 6.901883 4.735824 3.531872 2.179071 1.093223 48 H 5.943675 4.267482 2.847884 2.182747 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447035 0.000000 18 C 2.240247 1.373113 0.000000 19 C 7.765667 6.630691 5.718124 0.000000 20 C 3.609633 2.541934 1.473937 4.244285 0.000000 21 C 4.741074 3.037367 2.510094 3.727755 1.406333 22 C 5.999312 4.417923 3.784713 2.459281 2.431131 23 C 6.349571 5.223254 4.285543 1.432595 2.811692 24 C 5.560128 4.956732 3.775357 2.460242 2.430850 25 C 4.173436 3.774162 2.495143 3.729664 1.405578 26 C 3.890355 6.287708 5.802694 10.362287 6.815659 27 C 4.904151 7.287063 6.609818 10.610394 7.433476 28 C 6.159062 8.578943 7.963150 11.951716 8.815381 29 C 6.608863 9.034537 8.606408 12.998144 9.609488 30 C 5.899550 8.256833 8.010639 12.807128 9.148644 31 C 4.555646 6.893571 6.654464 11.557530 7.814903 32 H 6.791423 7.967829 7.087333 8.950021 7.184218 33 H 5.778677 7.677794 7.276554 11.359535 8.140344 34 H 2.478542 4.245588 3.230448 7.153143 3.835275 35 H 2.122655 4.276976 4.346355 9.834468 5.719771 36 H 3.505557 1.079724 2.214773 6.623674 2.943593 37 H 4.848826 2.748880 2.735060 4.592087 2.164970 38 H 6.887378 5.080403 4.657895 2.679537 3.413874 39 H 6.199811 5.895403 4.644179 2.681606 3.413408 40 H 3.793020 4.045268 2.695298 4.602280 2.154089 41 H 4.926790 7.193322 6.340491 9.856275 6.978356 42 H 7.672517 10.100233 9.682318 14.017485 10.679799 43 H 6.540289 8.810489 8.705952 13.695238 9.918837 44 H 3.406235 5.177427 5.046253 9.938939 6.170207 45 H 2.570218 3.958183 3.573366 8.186057 4.523109 46 H 2.783798 4.830490 4.222777 8.619517 5.120709 47 H 2.697310 4.495826 4.406513 9.456146 5.593740 48 H 3.447788 5.727748 5.428307 10.284666 6.555175 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405874 0.000000 24 C 2.793285 2.430055 1.404758 0.000000 25 C 2.418606 2.794250 2.418904 1.389055 0.000000 26 C 8.094172 9.139824 9.097764 7.982867 6.767597 27 C 8.770972 9.684457 9.443754 8.216198 7.125597 28 C 10.156006 11.071098 10.807807 9.559107 8.491258 29 C 10.913505 11.928139 11.791654 10.597757 9.448732 30 C 10.387077 11.500747 11.526628 10.427164 9.190220 31 C 9.028398 10.164536 10.249885 9.201659 7.934249 32 H 7.963579 8.417260 8.150604 7.381563 6.868269 33 H 9.160731 10.126958 10.188200 9.280032 8.220907 34 H 5.168296 6.059240 5.901086 4.774827 3.586764 35 H 6.826771 8.099224 8.430906 7.567610 6.189192 36 H 2.937039 4.260863 5.288453 5.297796 4.298959 37 H 1.084714 2.134923 3.395392 3.877753 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878595 39 H 3.877727 3.412385 2.159483 1.084448 2.150218 40 H 3.400150 3.877587 3.400695 2.144641 1.083352 41 H 8.333400 9.132580 8.760463 7.481205 6.491834 42 H 11.990676 12.994853 12.830179 11.615984 10.488165 43 H 11.110524 12.276474 12.385990 11.332818 10.063172 44 H 7.143574 8.304267 8.616803 7.830250 6.590020 45 H 5.473254 6.576469 6.874546 6.144695 4.949811 46 H 6.480168 7.469223 7.350865 6.189324 4.957612 47 H 6.793602 7.951164 8.109806 7.141547 5.828172 48 H 7.863159 8.969210 8.974428 7.858600 6.573465 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436368 1.389055 0.000000 30 C 2.452695 2.794378 2.387534 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399825 1.387930 32 H 5.686843 5.690770 6.528229 7.293243 7.291148 33 H 3.209583 3.724630 4.143232 4.150229 3.683039 34 H 3.211591 3.627059 5.015219 5.901879 5.659178 35 H 2.776776 4.057088 5.015493 5.073899 4.119342 36 H 7.340593 8.362159 9.648544 10.072934 9.250386 37 H 8.396410 9.213120 10.584191 11.228068 10.577906 38 H 10.118584 10.708677 12.097404 12.924815 12.451196 39 H 8.203758 8.253480 9.544202 10.675604 10.646140 40 H 5.946463 6.188494 7.532275 8.539336 8.372943 41 H 2.151419 1.081712 2.148678 3.409573 3.875959 42 H 3.920027 3.411530 2.150089 1.083791 2.168383 43 H 3.418645 3.877874 3.385906 2.168460 1.084089 44 H 2.748234 4.000358 4.939976 4.997934 4.061653 45 H 3.475608 4.511040 5.737331 6.159201 5.448918 46 H 3.342245 3.676470 4.757282 5.462518 5.243508 47 H 4.029440 4.751232 5.664115 5.986224 5.430671 48 H 2.689099 3.217427 3.954309 4.262806 3.872736 31 32 33 34 35 31 C 0.000000 32 H 6.537262 0.000000 33 H 3.176692 4.167150 0.000000 34 H 4.454877 5.000499 4.977537 0.000000 35 H 2.847374 7.156214 4.838376 3.509082 0.000000 36 H 7.889854 8.768051 8.598226 5.286214 5.220385 37 H 9.197356 8.419261 9.338000 5.699136 6.841245 38 H 11.099390 9.173275 10.967511 7.083021 8.968302 39 H 9.496115 7.433141 9.551825 5.052099 8.103912 40 H 7.175199 6.500167 7.631654 2.796062 5.646951 41 H 3.373219 5.347102 4.269009 3.188165 4.539324 42 H 3.394468 8.080000 4.915015 6.954996 6.080838 43 H 2.138120 8.077670 4.186823 6.579303 4.588961 44 H 2.815793 5.169682 2.699934 3.650066 2.582216 45 H 4.117476 4.606407 3.800372 2.563545 3.028906 46 H 4.265679 7.462462 6.313079 2.698766 3.066426 47 H 4.451068 8.635507 6.902473 3.929119 2.519447 48 H 3.087653 7.944134 5.814522 3.787526 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315966 0.000000 38 H 4.720352 2.459247 0.000000 39 H 6.311709 4.962159 4.307513 0.000000 40 H 4.771434 4.303621 4.961941 2.474077 0.000000 41 H 8.269850 8.885858 10.178556 7.416340 5.509537 42 H 11.134543 12.310683 13.996792 11.653271 9.558803 43 H 9.754480 11.217998 13.195441 11.604610 9.288218 44 H 6.068570 7.158395 9.114137 8.340380 6.141705 45 H 4.863730 5.577725 7.397257 6.710348 4.629184 46 H 5.840912 6.915076 8.493786 6.413878 4.080084 47 H 5.385901 6.979604 8.879370 7.559778 5.174392 48 H 6.722311 8.141164 9.957326 8.124319 5.738845 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529404 0.000000 44 H 4.487189 5.997909 4.538220 0.000000 45 H 4.592270 7.218002 6.095222 1.771956 0.000000 46 H 3.522208 6.416213 6.075530 4.788782 4.429495 47 H 4.923169 6.899500 6.007719 4.935615 4.840408 48 H 3.581867 5.158407 4.566034 4.439061 4.755978 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773695 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275632 0.0713018 0.0647601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3144049532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.000006 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2280 262. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2977 906. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 -0.000000012 -0.000000187 2 9 0.000000326 0.000000494 0.000000198 3 9 0.000000335 0.000000643 0.000000120 4 8 0.000000074 0.000000097 -0.000000061 5 7 -0.000000026 0.000000292 0.000000249 6 7 0.000000423 -0.000000174 0.000000479 7 7 0.000000212 0.000000050 0.000000606 8 7 -0.000000119 -0.000000137 -0.000000131 9 7 -0.000000498 -0.000001147 -0.000000503 10 6 0.000000104 -0.000000371 0.000000728 11 6 0.000000467 -0.000000029 0.000000609 12 6 0.000000004 -0.000000153 0.000000273 13 6 0.000000197 0.000000382 0.000000064 14 6 -0.000000087 0.000000082 -0.000000003 15 6 -0.000000006 0.000000519 -0.000000240 16 6 -0.000000076 0.000000169 -0.000000232 17 6 -0.000000289 -0.000000204 -0.000000251 18 6 -0.000000137 -0.000000214 -0.000000335 19 6 -0.000000535 -0.000000932 -0.000000565 20 6 -0.000000248 -0.000000465 -0.000000218 21 6 -0.000000299 -0.000000622 -0.000000330 22 6 -0.000000177 -0.000000896 -0.000000424 23 6 -0.000000442 -0.000000782 -0.000000374 24 6 -0.000000347 -0.000000617 -0.000000311 25 6 -0.000000152 -0.000000526 -0.000000314 26 6 0.000000138 0.000000427 0.000000168 27 6 0.000000271 0.000000423 0.000000041 28 6 0.000000075 0.000000663 0.000000358 29 6 0.000000323 0.000000805 0.000000240 30 6 0.000000373 0.000000714 0.000000268 31 6 0.000000104 0.000000589 0.000000317 32 1 0.000000176 -0.000000275 0.000000580 33 1 0.000000296 0.000000261 0.000000586 34 1 -0.000000074 -0.000000051 0.000000044 35 1 0.000000068 0.000000366 -0.000000037 36 1 -0.000000193 -0.000000339 -0.000000299 37 1 -0.000000303 -0.000000626 -0.000000295 38 1 -0.000000421 -0.000000945 -0.000000408 39 1 -0.000000346 -0.000000623 -0.000000414 40 1 -0.000000224 -0.000000298 -0.000000351 41 1 0.000000109 0.000000353 0.000000090 42 1 0.000000353 0.000000922 0.000000347 43 1 0.000000353 0.000000851 0.000000350 44 1 0.000000156 0.000000192 0.000000298 45 1 0.000000099 -0.000000059 0.000000220 46 1 -0.000000045 0.000000294 -0.000000308 47 1 -0.000000066 0.000000383 -0.000000390 48 1 0.000000036 0.000000529 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001147 RMS 0.000000390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000243 RMS 0.000000038 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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 21 DE= -2.12D-10 DEPred=-1.66D-12 R= 1.28D+02 Trust test= 1.28D+02 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 1 -1 1 -1 0 ITU= 0 Eigenvalues --- 0.00219 0.00228 0.00231 0.00320 0.00412 Eigenvalues --- 0.00790 0.00907 0.01305 0.01531 0.01574 Eigenvalues --- 0.01740 0.01829 0.01920 0.02002 0.02020 Eigenvalues --- 0.02083 0.02091 0.02114 0.02130 0.02133 Eigenvalues --- 0.02136 0.02161 0.02162 0.02167 0.02188 Eigenvalues --- 0.02195 0.02217 0.02227 0.02242 0.02315 Eigenvalues --- 0.02415 0.02427 0.02806 0.03035 0.04293 Eigenvalues --- 0.04537 0.04790 0.05161 0.05359 0.05515 Eigenvalues --- 0.05554 0.05887 0.06421 0.06795 0.07082 Eigenvalues --- 0.07524 0.08106 0.08532 0.09707 0.12626 Eigenvalues --- 0.15160 0.15785 0.15896 0.15972 0.15997 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16031 0.16125 0.16216 0.17165 0.18229 Eigenvalues --- 0.19130 0.20014 0.20631 0.21971 0.22131 Eigenvalues --- 0.22354 0.22791 0.22911 0.23099 0.23669 Eigenvalues --- 0.23879 0.24608 0.24755 0.24891 0.24979 Eigenvalues --- 0.25002 0.25113 0.25519 0.25810 0.26598 Eigenvalues --- 0.27176 0.28287 0.28612 0.29412 0.30125 Eigenvalues --- 0.31945 0.32235 0.33937 0.34328 0.34486 Eigenvalues --- 0.34497 0.34805 0.34896 0.35318 0.35322 Eigenvalues --- 0.35382 0.35398 0.35432 0.35463 0.35498 Eigenvalues --- 0.35670 0.35888 0.35962 0.36339 0.36993 Eigenvalues --- 0.37416 0.38648 0.40714 0.41489 0.41871 Eigenvalues --- 0.42548 0.43417 0.44800 0.45349 0.45770 Eigenvalues --- 0.46086 0.46210 0.46491 0.46984 0.47236 Eigenvalues --- 0.47441 0.48280 0.48688 0.49749 0.51066 Eigenvalues --- 0.51555 0.52284 0.53481 0.55458 0.59305 Eigenvalues --- 0.63480 0.64085 1.25623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.81085091D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.83740 0.43878 -0.25994 -0.07196 0.05572 Iteration 1 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 0.00000 0.00000 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84602 0.00000 0.00000 0.00000 0.00000 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97984 0.00000 0.00000 0.00000 0.00000 2.97984 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06516 0.00000 0.00000 0.00000 0.00000 2.06517 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65672 0.00000 0.00000 0.00000 0.00000 2.65672 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86590 0.00000 0.00000 0.00000 0.00000 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A5 2.26568 0.00000 0.00000 0.00000 0.00000 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93074 0.00000 0.00000 0.00000 0.00000 1.93075 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89750 0.00000 0.00000 0.00000 0.00000 1.89751 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A24 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93540 0.00000 0.00000 0.00000 0.00000 1.93540 A29 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13662 0.00000 0.00000 0.00000 0.00000 2.13662 A41 2.16654 0.00000 0.00000 0.00000 0.00000 2.16654 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.24625 0.00000 0.00000 0.00000 0.00000 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20655 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D2 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11204 D5 1.23327 0.00000 0.00000 0.00000 0.00000 1.23327 D6 -0.87111 0.00000 0.00000 0.00000 0.00000 -0.87111 D7 -2.96875 0.00000 0.00000 0.00000 0.00000 -2.96875 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D10 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D11 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D12 -3.11837 0.00000 0.00000 0.00000 0.00000 -3.11837 D13 0.03185 0.00000 0.00000 0.00000 0.00000 0.03185 D14 -1.56238 0.00000 0.00000 0.00000 0.00000 -1.56239 D15 2.57637 0.00000 0.00000 0.00000 0.00000 2.57637 D16 0.53802 0.00000 0.00000 0.00000 0.00000 0.53802 D17 1.55091 0.00000 0.00000 0.00000 -0.00001 1.55091 D18 -0.59352 0.00000 0.00000 0.00000 -0.00001 -0.59352 D19 -2.63187 0.00000 0.00000 0.00000 -0.00001 -2.63187 D20 0.00031 0.00000 0.00000 0.00000 0.00000 0.00030 D21 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D25 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D28 0.01242 0.00000 0.00000 0.00000 0.00000 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.02353 0.00000 0.00000 0.00000 0.00000 3.02352 D32 -1.14108 0.00000 0.00000 0.00000 0.00000 -1.14109 D33 3.03994 0.00000 0.00000 0.00000 0.00000 3.03994 D34 -1.12963 0.00000 0.00000 0.00000 0.00000 -1.12964 D35 0.98894 0.00000 0.00000 0.00000 0.00000 0.98894 D36 -1.15726 0.00000 0.00000 0.00000 0.00000 -1.15726 D37 0.95635 0.00000 0.00000 0.00000 0.00000 0.95634 D38 3.07492 0.00000 0.00000 0.00000 0.00000 3.07492 D39 -1.05217 0.00000 0.00000 0.00000 0.00000 -1.05217 D40 1.08381 0.00000 0.00000 0.00000 0.00000 1.08381 D41 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02728 0.00000 0.00000 0.00000 0.00000 -1.02728 D44 1.03588 0.00000 0.00000 0.00000 0.00000 1.03588 D45 1.00849 0.00000 0.00000 0.00000 0.00000 1.00849 D46 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D47 -1.07556 0.00000 0.00000 0.00000 0.00000 -1.07556 D48 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D49 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D50 2.06813 0.00000 0.00000 0.00000 0.00000 2.06814 D51 -1.05859 0.00000 0.00000 0.00000 0.00000 -1.05859 D52 -2.10885 0.00000 0.00000 0.00000 0.00000 -2.10885 D53 1.04761 0.00000 0.00000 0.00000 0.00000 1.04761 D54 1.00684 0.00000 0.00000 0.00000 0.00000 1.00684 D55 3.10218 0.00000 0.00000 0.00000 0.00000 3.10218 D56 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 0.00000 0.00000 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08051 0.00000 0.00000 0.00000 0.00000 3.08051 D61 -1.10734 0.00000 0.00000 0.00000 0.00000 -1.10735 D62 0.98308 0.00000 0.00000 0.00000 0.00000 0.98308 D63 2.35672 0.00000 0.00000 0.00000 0.00000 2.35672 D64 -0.81464 0.00000 0.00000 0.00000 0.00000 -0.81464 D65 -1.76873 0.00000 0.00000 0.00000 0.00000 -1.76873 D66 1.34310 0.00000 0.00000 0.00000 0.00000 1.34310 D67 0.29759 0.00000 0.00000 0.00000 0.00000 0.29759 D68 -2.87376 0.00000 0.00000 0.00000 0.00000 -2.87376 D69 -0.01182 0.00000 0.00000 0.00000 0.00000 -0.01183 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10424 0.00000 0.00000 0.00000 0.00000 3.10424 D72 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02286 D73 2.87685 0.00000 0.00000 0.00000 0.00000 2.87685 D74 -0.26772 0.00000 0.00000 0.00000 0.00000 -0.26772 D75 -0.27998 0.00000 0.00000 0.00000 0.00000 -0.27998 D76 2.85864 0.00000 0.00000 0.00000 0.00000 2.85864 D77 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D78 -0.03263 0.00000 0.00000 0.00000 0.00000 -0.03263 D79 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D82 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D83 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11669 0.00000 0.00000 0.00000 0.00000 -3.11669 D88 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14002 0.00000 0.00000 0.00000 0.00000 3.14003 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 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 0.000003 0.000004 YES Predicted change in Energy=-1.097593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976851 7.971730 6.696928 2 9 0 -2.016900 10.811580 2.783795 3 9 0 2.367124 9.375152 -0.102699 4 8 0 1.104929 8.434488 4.445319 5 7 0 1.123579 11.229113 5.090322 6 7 0 2.132029 10.951823 5.961997 7 7 0 2.710039 12.671579 4.595489 8 7 0 -0.486138 7.370473 6.501435 9 7 0 3.756467 4.178473 12.018945 10 6 0 3.052631 11.841746 5.621977 11 6 0 1.492172 12.253320 4.287994 12 6 0 -0.101627 10.449357 5.099350 13 6 0 -0.045961 9.200647 4.160447 14 6 0 -1.344571 8.331303 4.371054 15 6 0 -1.359597 7.097173 3.445100 16 6 0 -1.466047 7.884000 5.808913 17 6 0 -2.189195 7.268031 8.064045 18 6 0 -0.867238 7.020396 7.787378 19 6 0 2.976412 4.663373 11.304157 20 6 0 0.121785 6.424048 8.703180 21 6 0 -0.119244 6.345740 10.086490 22 6 0 0.809606 5.768390 10.940904 23 6 0 2.014224 5.258753 10.425496 24 6 0 2.270071 5.339631 9.046603 25 6 0 1.331999 5.916354 8.199911 26 6 0 0.066135 9.652617 2.700976 27 6 0 1.181173 9.301659 1.931651 28 6 0 1.278875 9.730871 0.613866 29 6 0 0.301638 10.509754 0.007381 30 6 0 -0.815225 10.868089 0.761505 31 6 0 -0.909885 10.437943 2.077698 32 1 0 4.001826 11.898744 6.136888 33 1 0 0.851034 12.655884 3.516890 34 1 0 0.959389 8.016132 5.315995 35 1 0 -2.207894 8.958543 4.135389 36 1 0 -2.739766 7.060743 8.969423 37 1 0 -1.032805 6.754768 10.504469 38 1 0 0.614501 5.716124 12.006301 39 1 0 3.199262 4.948466 8.647078 40 1 0 1.528449 5.971143 7.135929 41 1 0 1.965351 8.698108 2.368564 42 1 0 0.415275 10.824696 -1.023396 43 1 0 -1.611393 11.473790 0.343781 44 1 0 -0.931402 11.097833 4.814989 45 1 0 -0.249461 10.125195 6.129812 46 1 0 -0.472636 6.483957 3.617442 47 1 0 -2.247830 6.489293 3.636566 48 1 0 -1.373673 7.401986 2.396235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929388 0.000000 3 F 8.761426 5.441951 0.000000 4 O 4.684529 4.261108 4.812739 0.000000 5 N 5.477705 3.918802 5.652524 2.868154 0.000000 6 N 5.960011 5.228216 6.270701 3.113234 1.361499 7 N 7.671072 5.393124 5.749520 4.533417 2.200551 8 N 2.569704 5.292003 7.468227 2.809133 4.412656 9 N 9.383509 12.752171 13.261599 9.083178 10.229832 10 C 7.244805 5.900564 6.271037 4.097252 2.092658 11 C 6.641320 4.081030 5.322365 3.841638 1.352253 12 C 4.117985 3.026759 5.857470 2.437874 1.452319 13 C 4.066214 2.893938 4.901820 1.411630 2.519358 14 C 2.864144 3.020462 5.905993 2.452796 3.873811 15 C 3.735605 3.829647 5.627123 2.977034 5.093706 16 C 1.754650 4.245645 7.201658 2.961813 4.290958 17 C 1.727601 6.361404 9.586225 5.030611 5.958832 18 C 2.558239 6.382056 8.846428 4.130188 5.380592 19 C 8.222720 11.633150 12.356716 8.047820 9.227875 20 C 4.002738 7.672257 9.554792 4.810178 6.094669 21 C 4.722170 8.767792 10.916910 6.138751 7.096030 22 C 6.099451 9.998066 11.721594 7.027654 8.009207 23 C 6.795094 10.270318 11.309826 6.831883 8.056211 24 C 6.322903 9.356447 10.000229 5.666349 7.186975 25 C 5.004970 8.031978 9.053623 4.526535 6.159415 26 C 5.296487 2.385181 3.637599 2.367629 3.051639 27 C 6.462642 3.637813 2.355941 2.660137 3.700756 28 C 7.629510 4.091290 1.350661 4.048568 4.723082 29 C 7.870203 3.629765 2.359167 4.964605 5.198976 30 C 6.949156 2.353056 3.619814 4.814550 4.756885 31 C 5.629550 1.365159 4.077063 3.698505 3.719789 32 H 8.027267 6.974971 6.926269 4.822291 3.134966 33 H 6.834226 3.487683 5.114992 4.329738 2.141411 34 H 4.171683 4.804671 5.761154 0.976873 3.225079 35 H 2.850716 2.301527 6.250258 3.368306 4.143199 36 H 2.459744 7.270028 10.664905 6.093961 6.881001 37 H 4.444961 8.776957 11.442811 6.641134 7.347295 38 H 6.795219 10.860136 12.770593 8.049749 8.859062 39 H 7.147558 9.796047 9.841067 5.847508 7.510359 40 H 4.949020 7.412179 8.042909 3.672440 5.656384 41 H 6.609668 4.527416 2.593636 2.263346 3.810844 42 H 8.902209 4.517782 2.599725 6.007958 6.167884 43 H 7.381827 2.560591 4.520201 5.782592 5.483574 44 H 4.183070 2.320774 6.166973 3.372937 2.077496 45 H 3.521035 3.845880 6.800975 2.744154 2.045584 46 H 4.238844 4.669908 5.501154 2.641715 5.218600 47 H 3.477773 4.411656 6.603642 3.959654 5.995473 48 H 4.625014 3.491314 4.912394 3.377613 5.304835 6 7 8 9 10 6 N 0.000000 7 N 2.271343 0.000000 8 N 4.468989 6.476875 0.000000 9 N 9.230585 11.328529 7.657120 0.000000 10 C 1.324796 1.363697 5.769629 10.007115 0.000000 11 C 2.214858 1.323894 5.714475 11.406042 2.093785 12 C 2.446600 3.619063 3.404881 10.103943 3.487295 13 C 3.325032 4.453332 3.003917 10.071579 4.325823 14 C 4.635188 5.943755 2.489704 10.087459 5.763974 15 C 5.777936 6.997095 3.190424 10.402103 6.835021 16 C 4.730870 6.467844 1.305189 8.920207 6.009755 17 C 6.054908 8.076615 2.313579 7.780585 7.372876 18 C 5.271029 7.410867 1.386161 6.881957 6.580255 19 C 8.294351 10.450289 6.510283 1.163846 9.155436 20 C 5.661795 7.912259 2.472443 5.408126 6.887317 21 C 6.579945 8.841503 3.746639 4.842785 7.758785 22 C 7.307962 9.567130 4.894335 3.517670 8.379010 23 C 7.235175 9.456381 5.109739 2.596439 8.215101 24 C 6.405509 8.588565 4.266015 3.520296 7.390397 25 C 5.568147 7.779712 2.881824 4.845957 6.687047 26 C 4.073096 4.437741 4.467290 11.419692 4.716322 27 C 4.457674 4.559586 5.233768 11.603133 4.855193 28 C 5.551676 5.152603 6.584089 12.924528 5.716920 29 C 6.245255 5.614679 7.255923 14.010662 6.392641 30 C 5.978163 5.511760 6.729667 13.870159 6.287488 31 C 4.960352 4.942900 5.399850 12.640578 5.498555 32 H 2.103185 2.154507 6.385918 9.708830 1.081367 33 H 3.243966 2.149307 6.215393 12.352853 3.152973 34 H 3.226560 5.025644 1.977800 8.214670 4.371569 35 H 5.113178 6.179352 3.329352 10.980580 6.180285 36 H 6.922391 8.961761 3.356447 7.733570 8.222849 37 H 6.947338 9.161528 4.086835 5.645181 8.149041 38 H 8.139352 10.377368 5.852506 3.498069 9.177544 39 H 6.662503 8.735055 4.904292 3.503264 7.529279 40 H 5.152631 7.262633 2.533627 5.658762 6.251333 41 H 4.244970 4.615433 4.985281 10.805788 4.652884 42 H 7.194381 6.344193 8.328702 15.014610 7.221566 43 H 6.771263 6.179522 7.484658 14.776503 7.053216 44 H 3.274379 3.973028 4.115285 11.034068 4.132452 45 H 2.526455 4.194862 2.789734 9.278624 3.756096 46 H 5.678296 7.026568 3.017202 9.684308 6.719492 47 H 6.671205 7.982522 3.476710 10.566729 7.790090 48 H 6.132369 7.020116 4.200164 11.371277 7.050464 11 12 13 14 15 11 C 0.000000 12 C 2.540231 0.000000 13 C 3.420662 1.563302 0.000000 14 C 4.841097 2.561538 1.576865 0.000000 15 C 5.952218 3.944131 2.581078 1.542949 0.000000 16 C 5.491376 2.991016 2.543157 1.510720 2.493599 17 C 7.257005 4.823711 4.854538 3.934733 4.695964 18 C 6.722797 4.423734 4.310757 3.690203 4.370776 19 C 10.442068 9.025051 8.986333 8.955028 9.299953 20 C 7.439908 5.407459 5.326731 4.955314 5.504088 21 C 8.433191 6.458447 6.578286 6.173337 6.797880 22 C 9.315655 7.540925 7.647679 7.373733 7.915692 23 C 9.320163 7.732207 7.683341 7.574849 7.967960 24 C 8.429032 6.878593 6.644243 6.623933 6.902193 25 C 7.448885 5.675991 5.385409 5.258912 5.589924 26 C 3.363906 2.532812 1.531959 2.554432 3.019392 27 C 3.789641 3.605150 2.546290 3.643029 3.688604 28 C 4.461778 4.747797 3.822900 4.791422 4.681217 29 C 4.772949 5.108270 4.368357 5.147552 5.120872 30 C 4.436110 4.416046 3.863280 4.443459 4.660240 31 C 3.735088 3.127906 2.571986 3.144259 3.637688 32 H 3.137276 4.473872 5.250774 6.665490 7.684117 33 H 1.080609 2.877587 3.627317 4.924660 5.982584 34 H 4.392540 2.663320 1.936259 2.510075 3.118081 35 H 4.956745 2.754652 2.175591 1.092838 2.158890 36 H 8.172388 5.780998 5.912869 4.970502 5.694237 37 H 8.674914 6.613047 6.870430 6.340461 7.075219 38 H 10.152708 8.403707 8.610199 8.305066 8.893734 39 H 8.676212 7.330896 6.981574 7.097491 7.242976 40 H 6.897666 5.182586 4.664971 4.633479 4.819851 41 H 4.067879 3.846617 2.740212 3.885883 3.844112 42 H 5.604600 6.155980 5.451834 6.197915 6.083753 43 H 5.079035 5.093554 4.710063 5.115207 5.369949 44 H 2.736162 1.090830 2.193570 2.832221 4.250321 45 H 3.309757 1.090315 2.185086 2.740537 4.196307 46 H 6.131530 4.249482 2.803090 2.177358 1.091987 47 H 6.901882 4.735824 3.531872 2.179071 1.093223 48 H 5.943674 4.267482 2.847884 2.182748 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447036 0.000000 18 C 2.240247 1.373113 0.000000 19 C 7.765667 6.630691 5.718123 0.000000 20 C 3.609633 2.541934 1.473937 4.244285 0.000000 21 C 4.741074 3.037367 2.510094 3.727755 1.406333 22 C 5.999312 4.417924 3.784713 2.459281 2.431131 23 C 6.349571 5.223254 4.285543 1.432595 2.811692 24 C 5.560128 4.956732 3.775357 2.460242 2.430850 25 C 4.173436 3.774162 2.495142 3.729664 1.405578 26 C 3.890355 6.287708 5.802694 10.362287 6.815659 27 C 4.904151 7.287063 6.609818 10.610393 7.433475 28 C 6.159062 8.578943 7.963150 11.951715 8.815381 29 C 6.608863 9.034537 8.606408 12.998144 9.609488 30 C 5.899549 8.256834 8.010639 12.807128 9.148644 31 C 4.555646 6.893572 6.654464 11.557530 7.814903 32 H 6.791419 7.967821 7.087326 8.950013 7.184210 33 H 5.778677 7.677797 7.276555 11.359533 8.140343 34 H 2.478541 4.245588 3.230447 7.153143 3.835275 35 H 2.122655 4.276976 4.346355 9.834468 5.719772 36 H 3.505558 1.079724 2.214773 6.623674 2.943593 37 H 4.848826 2.748880 2.735060 4.592086 2.164970 38 H 6.887378 5.080404 4.657895 2.679537 3.413873 39 H 6.199810 5.895403 4.644179 2.681605 3.413408 40 H 3.793019 4.045268 2.695298 4.602280 2.154089 41 H 4.926790 7.193322 6.340491 9.856275 6.978355 42 H 7.672516 10.100233 9.682318 14.017484 10.679799 43 H 6.540289 8.810490 8.705953 13.695239 9.918838 44 H 3.406238 5.177431 5.046257 9.938943 6.170211 45 H 2.570217 3.958183 3.573367 8.186062 4.523112 46 H 2.783798 4.830490 4.222777 8.619515 5.120708 47 H 2.697310 4.495826 4.406512 9.456143 5.593738 48 H 3.447788 5.727748 5.428306 10.284664 6.555174 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405873 0.000000 24 C 2.793285 2.430055 1.404758 0.000000 25 C 2.418606 2.794250 2.418904 1.389055 0.000000 26 C 8.094172 9.139825 9.097764 7.982867 6.767597 27 C 8.770971 9.684457 9.443753 8.216198 7.125597 28 C 10.156006 11.071098 10.807806 9.559107 8.491258 29 C 10.913505 11.928139 11.791654 10.597757 9.448732 30 C 10.387077 11.500747 11.526628 10.427164 9.190220 31 C 9.028399 10.164537 10.249886 9.201660 7.934249 32 H 7.963569 8.417249 8.150595 7.381557 6.868263 33 H 9.160731 10.126958 10.188199 9.280029 8.220905 34 H 5.168295 6.059239 5.901086 4.774827 3.586764 35 H 6.826771 8.099224 8.430906 7.567610 6.189192 36 H 2.937040 4.260863 5.288453 5.297796 4.298958 37 H 1.084714 2.134923 3.395392 3.877753 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878595 39 H 3.877727 3.412385 2.159483 1.084448 2.150218 40 H 3.400150 3.877587 3.400695 2.144641 1.083352 41 H 8.333399 9.132580 8.760463 7.481205 6.491833 42 H 11.990676 12.994853 12.830179 11.615984 10.488165 43 H 11.110525 12.276475 12.385990 11.332818 10.063172 44 H 7.143578 8.304271 8.616807 7.830254 6.590024 45 H 5.473256 6.576472 6.874550 6.144700 4.949815 46 H 6.480167 7.469222 7.350864 6.189322 4.957611 47 H 6.793600 7.951162 8.109803 7.141544 5.828170 48 H 7.863159 8.969210 8.974426 7.858599 6.573464 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436368 1.389055 0.000000 30 C 2.452695 2.794378 2.387534 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399825 1.387930 32 H 5.686848 5.690778 6.528239 7.293253 7.291157 33 H 3.209578 3.724621 4.143223 4.150225 3.683039 34 H 3.211591 3.627059 5.015219 5.901879 5.659178 35 H 2.776776 4.057088 5.015493 5.073899 4.119342 36 H 7.340594 8.362159 9.648544 10.072935 9.250387 37 H 8.396410 9.213119 10.584191 11.228068 10.577906 38 H 10.118585 10.708676 12.097403 12.924815 12.451196 39 H 8.203759 8.253480 9.544202 10.675604 10.646140 40 H 5.946463 6.188493 7.532274 8.539336 8.372943 41 H 2.151419 1.081712 2.148678 3.409573 3.875959 42 H 3.920027 3.411530 2.150089 1.083791 2.168383 43 H 3.418645 3.877874 3.385906 2.168460 1.084089 44 H 2.748233 4.000357 4.939975 4.997932 4.061651 45 H 3.475608 4.511040 5.737331 6.159201 5.448917 46 H 3.342244 3.676469 4.757280 5.462517 5.243507 47 H 4.029439 4.751231 5.664115 5.986224 5.430671 48 H 2.689099 3.217426 3.954309 4.262806 3.872735 31 32 33 34 35 31 C 0.000000 32 H 6.537268 0.000000 33 H 3.176692 4.167150 0.000000 34 H 4.454877 5.000496 4.977532 0.000000 35 H 2.847374 7.156214 4.838379 3.509082 0.000000 36 H 7.889855 8.768043 8.598230 5.286213 5.220385 37 H 9.197356 8.419250 9.338002 5.699135 6.841246 38 H 11.099391 9.173264 10.967512 7.083020 8.968302 39 H 9.496115 7.433136 9.551821 5.052100 8.103912 40 H 7.175199 6.500164 7.631651 2.796063 5.646951 41 H 3.373220 5.347108 4.268998 3.188166 4.539324 42 H 3.394468 8.080012 4.915011 6.954996 6.080839 43 H 2.138120 8.077679 4.186826 6.579303 4.588961 44 H 2.815791 5.169683 2.699938 3.650066 2.582218 45 H 4.117475 4.606406 3.800373 2.563546 3.028904 46 H 4.265678 7.462462 6.313073 2.698766 3.066426 47 H 4.451067 8.635507 6.902472 3.929119 2.519448 48 H 3.087653 7.944137 5.814519 3.787526 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315967 0.000000 38 H 4.720353 2.459247 0.000000 39 H 6.311709 4.962159 4.307513 0.000000 40 H 4.771434 4.303621 4.961941 2.474077 0.000000 41 H 8.269850 8.885857 10.178555 7.416339 5.509536 42 H 11.134543 12.310683 13.996792 11.653271 9.558803 43 H 9.754481 11.217999 13.195441 11.604611 9.288218 44 H 6.068574 7.158399 9.114141 8.340384 6.141708 45 H 4.863730 5.577726 7.397260 6.710354 4.629188 46 H 5.840912 6.915075 8.493785 6.413876 4.080082 47 H 5.385900 6.979603 8.879369 7.559775 5.174389 48 H 6.722310 8.141164 9.957325 8.124317 5.738843 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529404 0.000000 44 H 4.487188 5.997907 4.538219 0.000000 45 H 4.592271 7.218002 6.095221 1.771956 0.000000 46 H 3.522207 6.416212 6.075529 4.788783 4.429495 47 H 4.923168 6.899499 6.007719 4.935616 4.840407 48 H 3.581868 5.158406 4.566033 4.439061 4.755977 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773695 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275632 0.0713018 0.0647601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3144172732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3442 1988. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3681. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3652 729. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000006 -0.000000185 2 9 0.000000234 0.000000523 0.000000247 3 9 0.000000302 0.000000653 0.000000152 4 8 0.000000047 0.000000103 -0.000000049 5 7 0.000000031 0.000000159 0.000000356 6 7 0.000000356 -0.000000223 0.000000486 7 7 0.000000254 0.000000030 0.000000692 8 7 -0.000000098 -0.000000106 -0.000000134 9 7 -0.000000507 -0.000001139 -0.000000512 10 6 0.000000070 -0.000000276 0.000000583 11 6 0.000000412 0.000000029 0.000000543 12 6 0.000000067 -0.000000040 0.000000259 13 6 0.000000188 0.000000307 0.000000089 14 6 -0.000000042 0.000000161 -0.000000035 15 6 -0.000000017 0.000000461 -0.000000246 16 6 -0.000000097 0.000000095 -0.000000215 17 6 -0.000000213 -0.000000208 -0.000000264 18 6 -0.000000167 -0.000000258 -0.000000304 19 6 -0.000000356 -0.000001047 -0.000000397 20 6 -0.000000261 -0.000000449 -0.000000252 21 6 -0.000000326 -0.000000606 -0.000000370 22 6 -0.000000367 -0.000000810 -0.000000359 23 6 -0.000000431 -0.000000785 -0.000000381 24 6 -0.000000332 -0.000000609 -0.000000496 25 6 -0.000000211 -0.000000481 -0.000000353 26 6 0.000000122 0.000000420 0.000000193 27 6 0.000000232 0.000000429 0.000000088 28 6 0.000000135 0.000000673 0.000000259 29 6 0.000000298 0.000000795 0.000000274 30 6 0.000000356 0.000000724 0.000000271 31 6 0.000000238 0.000000565 0.000000211 32 1 0.000000157 -0.000000306 0.000000587 33 1 0.000000299 0.000000265 0.000000585 34 1 -0.000000056 -0.000000040 0.000000001 35 1 0.000000076 0.000000356 -0.000000029 36 1 -0.000000186 -0.000000318 -0.000000320 37 1 -0.000000275 -0.000000633 -0.000000298 38 1 -0.000000405 -0.000000948 -0.000000376 39 1 -0.000000311 -0.000000643 -0.000000410 40 1 -0.000000220 -0.000000311 -0.000000318 41 1 0.000000120 0.000000342 0.000000096 42 1 0.000000363 0.000000917 0.000000354 43 1 0.000000362 0.000000846 0.000000362 44 1 0.000000176 0.000000179 0.000000327 45 1 0.000000078 -0.000000046 0.000000222 46 1 -0.000000055 0.000000305 -0.000000314 47 1 -0.000000052 0.000000406 -0.000000389 48 1 0.000000038 0.000000532 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001139 RMS 0.000000385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000146 RMS 0.000000023 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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 22 DE= 5.82D-11 DEPred=-1.10D-12 R=-5.30D+01 Trust test=-5.30D+01 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 1 -1 1 -1 ITU= 0 0 Eigenvalues --- 0.00193 0.00228 0.00236 0.00307 0.00376 Eigenvalues --- 0.00790 0.00907 0.01323 0.01530 0.01572 Eigenvalues --- 0.01740 0.01825 0.01904 0.02003 0.02020 Eigenvalues --- 0.02083 0.02091 0.02115 0.02130 0.02133 Eigenvalues --- 0.02134 0.02161 0.02163 0.02167 0.02188 Eigenvalues --- 0.02195 0.02217 0.02227 0.02243 0.02304 Eigenvalues --- 0.02415 0.02428 0.02847 0.03049 0.04308 Eigenvalues --- 0.04549 0.04777 0.05169 0.05321 0.05516 Eigenvalues --- 0.05556 0.05890 0.06421 0.06801 0.07121 Eigenvalues --- 0.07552 0.08107 0.08491 0.09717 0.12535 Eigenvalues --- 0.15036 0.15779 0.15897 0.15967 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16034 0.16139 0.16204 0.17118 0.18241 Eigenvalues --- 0.19173 0.20067 0.20615 0.21940 0.22167 Eigenvalues --- 0.22317 0.22680 0.22907 0.23076 0.23662 Eigenvalues --- 0.23878 0.24600 0.24747 0.24898 0.24985 Eigenvalues --- 0.25002 0.25098 0.25556 0.25823 0.26675 Eigenvalues --- 0.27257 0.28277 0.28632 0.29405 0.30165 Eigenvalues --- 0.32002 0.32433 0.33917 0.34304 0.34444 Eigenvalues --- 0.34496 0.34800 0.34894 0.35248 0.35321 Eigenvalues --- 0.35381 0.35410 0.35430 0.35471 0.35500 Eigenvalues --- 0.35666 0.35859 0.35962 0.36308 0.37012 Eigenvalues --- 0.37142 0.38441 0.40798 0.41599 0.41878 Eigenvalues --- 0.42595 0.43443 0.44802 0.45265 0.45836 Eigenvalues --- 0.46122 0.46160 0.46351 0.46886 0.47085 Eigenvalues --- 0.47446 0.48394 0.48685 0.49722 0.51055 Eigenvalues --- 0.51551 0.52094 0.53340 0.55049 0.58765 Eigenvalues --- 0.63488 0.64072 1.25580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.96101612D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.65054 0.53016 0.08262 -0.23097 -0.03235 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 0.00000 0.00000 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84602 0.00000 0.00000 0.00000 0.00000 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97984 0.00000 0.00000 0.00000 0.00000 2.97984 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65672 0.00000 0.00000 0.00000 0.00000 2.65672 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86590 0.00000 0.00000 0.00000 0.00000 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A5 2.26568 0.00000 0.00000 0.00000 0.00000 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A24 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93540 0.00000 0.00000 0.00000 0.00000 1.93540 A29 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13662 0.00000 0.00000 0.00000 0.00000 2.13662 A41 2.16654 0.00000 0.00000 0.00000 0.00000 2.16654 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.24625 0.00000 0.00000 0.00000 0.00000 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20655 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D2 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11204 D5 1.23327 0.00000 0.00000 0.00000 0.00000 1.23327 D6 -0.87111 0.00000 0.00000 0.00000 0.00000 -0.87111 D7 -2.96875 0.00000 0.00000 0.00000 0.00000 -2.96875 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D10 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D11 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D12 -3.11837 0.00000 0.00000 0.00000 0.00000 -3.11837 D13 0.03185 0.00000 0.00000 0.00000 0.00000 0.03185 D14 -1.56239 0.00000 0.00000 0.00000 0.00000 -1.56239 D15 2.57637 0.00000 0.00000 0.00000 0.00000 2.57637 D16 0.53802 0.00000 0.00000 0.00000 0.00000 0.53802 D17 1.55091 0.00000 0.00000 0.00000 0.00000 1.55091 D18 -0.59352 0.00000 0.00000 0.00000 0.00000 -0.59352 D19 -2.63187 0.00000 0.00000 0.00000 0.00000 -2.63187 D20 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D21 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D25 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D28 0.01242 0.00000 0.00000 0.00000 0.00000 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.02352 0.00000 0.00000 0.00000 0.00000 3.02352 D32 -1.14109 0.00000 0.00000 0.00000 0.00000 -1.14109 D33 3.03994 0.00000 0.00000 0.00000 0.00000 3.03994 D34 -1.12964 0.00000 0.00000 0.00000 0.00000 -1.12964 D35 0.98894 0.00000 0.00000 0.00000 0.00000 0.98894 D36 -1.15726 0.00000 0.00000 0.00000 0.00000 -1.15726 D37 0.95634 0.00000 0.00000 0.00000 0.00000 0.95634 D38 3.07492 0.00000 0.00000 0.00000 0.00000 3.07492 D39 -1.05217 0.00000 0.00000 0.00000 0.00000 -1.05217 D40 1.08381 0.00000 0.00000 0.00000 0.00000 1.08381 D41 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02728 0.00000 0.00000 0.00000 0.00000 -1.02728 D44 1.03588 0.00000 0.00000 0.00000 0.00000 1.03588 D45 1.00849 0.00000 0.00000 0.00000 0.00000 1.00849 D46 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D47 -1.07556 0.00000 0.00000 0.00000 0.00000 -1.07556 D48 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D49 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D50 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 D51 -1.05859 0.00000 0.00000 0.00000 0.00000 -1.05859 D52 -2.10885 0.00000 0.00000 0.00000 0.00000 -2.10885 D53 1.04761 0.00000 0.00000 0.00000 0.00000 1.04761 D54 1.00684 0.00000 0.00000 0.00000 0.00000 1.00684 D55 3.10218 0.00000 0.00000 0.00000 0.00000 3.10218 D56 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 0.00000 0.00000 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08051 0.00000 0.00000 0.00000 0.00000 3.08051 D61 -1.10735 0.00000 0.00000 0.00000 0.00000 -1.10735 D62 0.98308 0.00000 0.00000 0.00000 0.00000 0.98308 D63 2.35672 0.00000 0.00000 0.00000 0.00000 2.35671 D64 -0.81464 0.00000 0.00000 0.00000 0.00000 -0.81464 D65 -1.76873 0.00000 0.00000 0.00000 0.00000 -1.76873 D66 1.34310 0.00000 0.00000 0.00000 0.00000 1.34310 D67 0.29759 0.00000 0.00000 0.00000 0.00000 0.29759 D68 -2.87376 0.00000 0.00000 0.00000 0.00000 -2.87377 D69 -0.01183 0.00000 0.00000 0.00000 0.00000 -0.01183 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10424 0.00000 0.00000 0.00000 0.00000 3.10424 D72 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02286 D73 2.87685 0.00000 0.00000 0.00000 -0.00001 2.87684 D74 -0.26772 0.00000 0.00000 0.00000 -0.00001 -0.26772 D75 -0.27998 0.00000 0.00000 0.00000 -0.00001 -0.27999 D76 2.85864 0.00000 0.00000 0.00000 -0.00001 2.85863 D77 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D78 -0.03263 0.00000 0.00000 0.00000 0.00000 -0.03263 D79 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D82 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D83 0.00769 0.00000 0.00000 0.00000 0.00000 0.00770 D84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11669 0.00000 0.00000 0.00000 0.00000 -3.11669 D88 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.748346D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976851 7.971730 6.696928 2 9 0 -2.016900 10.811579 2.783795 3 9 0 2.367125 9.375155 -0.102698 4 8 0 1.104929 8.434488 4.445320 5 7 0 1.123578 11.229113 5.090322 6 7 0 2.132027 10.951824 5.961999 7 7 0 2.710038 12.671579 4.595490 8 7 0 -0.486138 7.370472 6.501434 9 7 0 3.756467 4.178472 12.018945 10 6 0 3.052629 11.841747 5.621979 11 6 0 1.492171 12.253319 4.287994 12 6 0 -0.101628 10.449356 5.099351 13 6 0 -0.045961 9.200647 4.160447 14 6 0 -1.344570 8.331302 4.371053 15 6 0 -1.359596 7.097172 3.445100 16 6 0 -1.466047 7.883999 5.808912 17 6 0 -2.189194 7.268031 8.064045 18 6 0 -0.867238 7.020395 7.787377 19 6 0 2.976412 4.663373 11.304156 20 6 0 0.121785 6.424047 8.703179 21 6 0 -0.119240 6.345746 10.086490 22 6 0 0.809609 5.768396 10.940905 23 6 0 2.014224 5.258753 10.425496 24 6 0 2.270068 5.339624 9.046602 25 6 0 1.331997 5.916347 8.199910 26 6 0 0.066135 9.652617 2.700976 27 6 0 1.181173 9.301660 1.931651 28 6 0 1.278876 9.730873 0.613866 29 6 0 0.301638 10.509755 0.007381 30 6 0 -0.815225 10.868090 0.761505 31 6 0 -0.909886 10.437943 2.077698 32 1 0 4.001823 11.898746 6.136891 33 1 0 0.851034 12.655882 3.516889 34 1 0 0.959389 8.016132 5.315995 35 1 0 -2.207894 8.958542 4.135388 36 1 0 -2.739765 7.060743 8.969423 37 1 0 -1.032799 6.754780 10.504470 38 1 0 0.614506 5.716135 12.006302 39 1 0 3.199257 4.948455 8.647076 40 1 0 1.528443 5.971132 7.135927 41 1 0 1.965351 8.698109 2.368564 42 1 0 0.415276 10.824697 -1.023395 43 1 0 -1.611393 11.473790 0.343781 44 1 0 -0.931404 11.097832 4.814989 45 1 0 -0.249463 10.125195 6.129812 46 1 0 -0.472634 6.483956 3.617442 47 1 0 -2.247829 6.489292 3.636565 48 1 0 -1.373671 7.401985 2.396234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929387 0.000000 3 F 8.761426 5.441951 0.000000 4 O 4.684529 4.261108 4.812739 0.000000 5 N 5.477704 3.918802 5.652524 2.868154 0.000000 6 N 5.960010 5.228216 6.270702 3.113234 1.361499 7 N 7.671071 5.393124 5.749520 4.533417 2.200551 8 N 2.569704 5.292003 7.468227 2.809133 4.412656 9 N 9.383509 12.752172 13.261599 9.083178 10.229832 10 C 7.244803 5.900564 6.271038 4.097253 2.092658 11 C 6.641319 4.081031 5.322364 3.841637 1.352253 12 C 4.117984 3.026759 5.857470 2.437874 1.452319 13 C 4.066213 2.893938 4.901820 1.411630 2.519358 14 C 2.864145 3.020462 5.905993 2.452796 3.873811 15 C 3.735606 3.829647 5.627123 2.977034 5.093706 16 C 1.754650 4.245645 7.201658 2.961813 4.290958 17 C 1.727601 6.361404 9.586225 5.030611 5.958830 18 C 2.558239 6.382056 8.846427 4.130188 5.380591 19 C 8.222720 11.633150 12.356716 8.047820 9.227875 20 C 4.002738 7.672257 9.554792 4.810178 6.094668 21 C 4.722170 8.767789 10.916908 6.138749 7.096024 22 C 6.099451 9.998065 11.721592 7.027652 8.009202 23 C 6.795093 10.270318 11.309826 6.831883 8.056211 24 C 6.322903 9.356449 10.000230 5.666351 7.186979 25 C 5.004969 8.031980 9.053625 4.526537 6.159420 26 C 5.296487 2.385181 3.637599 2.367629 3.051639 27 C 6.462642 3.637813 2.355941 2.660137 3.700757 28 C 7.629510 4.091290 1.350661 4.048568 4.723082 29 C 7.870203 3.629765 2.359167 4.964605 5.198976 30 C 6.949156 2.353056 3.619814 4.814550 4.756885 31 C 5.629550 1.365159 4.077063 3.698505 3.719789 32 H 8.027265 6.974971 6.926271 4.822291 3.134966 33 H 6.834225 3.487683 5.114989 4.329736 2.141411 34 H 4.171682 4.804671 5.761154 0.976873 3.225079 35 H 2.850716 2.301527 6.250258 3.368306 4.143199 36 H 2.459744 7.270027 10.664905 6.093960 6.880999 37 H 4.444961 8.776953 11.442808 6.641130 7.347286 38 H 6.795219 10.860133 12.770590 8.049746 8.859055 39 H 7.147558 9.796050 9.841070 5.847512 7.510367 40 H 4.949019 7.412182 8.042913 3.672446 5.656393 41 H 6.609668 4.527416 2.593636 2.263346 3.810844 42 H 8.902209 4.517782 2.599725 6.007958 6.167884 43 H 7.381827 2.560591 4.520201 5.782592 5.483574 44 H 4.183069 2.320774 6.166973 3.372937 2.077497 45 H 3.521033 3.845880 6.800976 2.744153 2.045584 46 H 4.238845 4.669908 5.501154 2.641715 5.218600 47 H 3.477775 4.411657 6.603642 3.959654 5.995473 48 H 4.625014 3.491315 4.912394 3.377613 5.304835 6 7 8 9 10 6 N 0.000000 7 N 2.271343 0.000000 8 N 4.468989 6.476874 0.000000 9 N 9.230585 11.328529 7.657120 0.000000 10 C 1.324796 1.363697 5.769628 10.007115 0.000000 11 C 2.214858 1.323894 5.714474 11.406042 2.093785 12 C 2.446600 3.619063 3.404881 10.103943 3.487295 13 C 3.325033 4.453332 3.003917 10.071579 4.325823 14 C 4.635189 5.943755 2.489704 10.087459 5.763974 15 C 5.777937 6.997095 3.190423 10.402102 6.835022 16 C 4.730869 6.467844 1.305189 8.920207 6.009754 17 C 6.054906 8.076613 2.313579 7.780585 7.372874 18 C 5.271027 7.410865 1.386161 6.881957 6.580254 19 C 8.294351 10.450288 6.510283 1.163846 9.155436 20 C 5.661793 7.912257 2.472442 5.408126 6.887315 21 C 6.579938 8.841496 3.746639 4.842785 7.758778 22 C 7.307956 9.567124 4.894334 3.517670 8.379004 23 C 7.235174 9.456380 5.109739 2.596439 8.215100 24 C 6.405515 8.588570 4.266016 3.520296 7.390402 25 C 5.568152 7.779717 2.881824 4.845957 6.687052 26 C 4.073097 4.437741 4.467290 11.419692 4.716322 27 C 4.457675 4.559586 5.233768 11.603133 4.855194 28 C 5.551677 5.152603 6.584088 12.924529 5.716921 29 C 6.245256 5.614679 7.255923 14.010662 6.392641 30 C 5.978164 5.511760 6.729667 13.870159 6.287488 31 C 4.960353 4.942900 5.399850 12.640578 5.498556 32 H 2.103185 2.154507 6.385918 9.708830 1.081367 33 H 3.243966 2.149307 6.215392 12.352853 3.152973 34 H 3.226560 5.025644 1.977799 8.214671 4.371569 35 H 5.113178 6.179352 3.329352 10.980580 6.180285 36 H 6.922389 8.961759 3.356447 7.733570 8.222847 37 H 6.947327 9.161517 4.086834 5.645181 8.149029 38 H 8.139343 10.377359 5.852505 3.498069 9.177535 39 H 6.662512 8.735064 4.904292 3.503264 7.529289 40 H 5.152642 7.262643 2.533628 5.658762 6.251344 41 H 4.244971 4.615433 4.985281 10.805788 4.652885 42 H 7.194382 6.344193 8.328702 15.014610 7.221567 43 H 6.771264 6.179522 7.484658 14.776503 7.053217 44 H 3.274379 3.973029 4.115285 11.034068 4.132452 45 H 2.526454 4.194862 2.789734 9.278624 3.756096 46 H 5.678296 7.026568 3.017201 9.684308 6.719492 47 H 6.671205 7.982522 3.476710 10.566729 7.790090 48 H 6.132369 7.020116 4.200164 11.371276 7.050465 11 12 13 14 15 11 C 0.000000 12 C 2.540231 0.000000 13 C 3.420662 1.563302 0.000000 14 C 4.841097 2.561538 1.576865 0.000000 15 C 5.952218 3.944131 2.581078 1.542949 0.000000 16 C 5.491375 2.991016 2.543156 1.510720 2.493599 17 C 7.257004 4.823710 4.854537 3.934733 4.695965 18 C 6.722796 4.423734 4.310756 3.690203 4.370777 19 C 10.442068 9.025051 8.986333 8.955028 9.299953 20 C 7.439907 5.407458 5.326731 4.955314 5.504088 21 C 8.433185 6.458443 6.578284 6.173337 6.797881 22 C 9.315650 7.540921 7.647677 7.373732 7.915693 23 C 9.320162 7.732206 7.683341 7.574849 7.967959 24 C 8.429036 6.878597 6.644245 6.623934 6.902192 25 C 7.448889 5.675995 5.385411 5.258913 5.589923 26 C 3.363905 2.532812 1.531959 2.554432 3.019392 27 C 3.789639 3.605150 2.546290 3.643029 3.688604 28 C 4.461777 4.747797 3.822900 4.791422 4.681217 29 C 4.772948 5.108270 4.368357 5.147552 5.120872 30 C 4.436109 4.416046 3.863280 4.443460 4.660240 31 C 3.735087 3.127906 2.571986 3.144259 3.637688 32 H 3.137276 4.473872 5.250774 6.665491 7.684118 33 H 1.080609 2.877587 3.627316 4.924659 5.982583 34 H 4.392539 2.663320 1.936259 2.510075 3.118081 35 H 4.956745 2.754652 2.175591 1.092838 2.158890 36 H 8.172386 5.780997 5.912869 4.970502 5.694237 37 H 8.674905 6.613039 6.870425 6.340459 7.075220 38 H 10.152701 8.403702 8.610196 8.305065 8.893735 39 H 8.676219 7.330901 6.981577 7.097492 7.242975 40 H 6.897675 5.182593 4.664976 4.633480 4.819849 41 H 4.067878 3.846617 2.740212 3.885883 3.844112 42 H 5.604599 6.155980 5.451834 6.197915 6.083754 43 H 5.079035 5.093554 4.710063 5.115207 5.369950 44 H 2.736163 1.090830 2.193570 2.832221 4.250321 45 H 3.309757 1.090315 2.185086 2.740537 4.196307 46 H 6.131529 4.249482 2.803090 2.177358 1.091987 47 H 6.901882 4.735824 3.531872 2.179071 1.093223 48 H 5.943673 4.267482 2.847884 2.182748 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447036 0.000000 18 C 2.240247 1.373113 0.000000 19 C 7.765667 6.630691 5.718123 0.000000 20 C 3.609633 2.541934 1.473937 4.244285 0.000000 21 C 4.741074 3.037368 2.510094 3.727755 1.406333 22 C 5.999311 4.417924 3.784713 2.459281 2.431131 23 C 6.349571 5.223253 4.285543 1.432595 2.811692 24 C 5.560128 4.956732 3.775357 2.460242 2.430850 25 C 4.173436 3.774161 2.495142 3.729664 1.405578 26 C 3.890355 6.287708 5.802694 10.362287 6.815659 27 C 4.904151 7.287063 6.609818 10.610393 7.433475 28 C 6.159062 8.578943 7.963150 11.951715 8.815381 29 C 6.608863 9.034537 8.606407 12.998144 9.609488 30 C 5.899549 8.256834 8.010639 12.807128 9.148644 31 C 4.555646 6.893571 6.654464 11.557530 7.814903 32 H 6.791419 7.967819 7.087324 8.950012 7.184209 33 H 5.778677 7.677797 7.276555 11.359532 8.140343 34 H 2.478541 4.245587 3.230447 7.153143 3.835274 35 H 2.122655 4.276976 4.346355 9.834468 5.719772 36 H 3.505558 1.079724 2.214772 6.623673 2.943592 37 H 4.848825 2.748881 2.735060 4.592087 2.164970 38 H 6.887378 5.080404 4.657895 2.679537 3.413873 39 H 6.199811 5.895403 4.644179 2.681605 3.413408 40 H 3.793020 4.045267 2.695298 4.602280 2.154089 41 H 4.926790 7.193321 6.340490 9.856274 6.978355 42 H 7.672516 10.100233 9.682317 14.017484 10.679799 43 H 6.540289 8.810490 8.705953 13.695239 9.918838 44 H 3.406237 5.177430 5.046256 9.938943 6.170210 45 H 2.570216 3.958181 3.573366 8.186062 4.523111 46 H 2.783798 4.830490 4.222777 8.619515 5.120708 47 H 2.697311 4.495827 4.406512 9.456143 5.593739 48 H 3.447788 5.727748 5.428307 10.284664 6.555174 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405873 0.000000 24 C 2.793285 2.430055 1.404758 0.000000 25 C 2.418606 2.794250 2.418904 1.389055 0.000000 26 C 8.094170 9.139823 9.097764 7.982869 6.767599 27 C 8.770969 9.684455 9.443753 8.216200 7.125599 28 C 10.156004 11.071096 10.807806 9.559109 8.491259 29 C 10.913503 11.928137 11.791654 10.597758 9.448733 30 C 10.387075 11.500745 11.526628 10.427166 9.190222 31 C 9.028397 10.164535 10.249886 9.201662 7.934251 32 H 7.963561 8.417242 8.150594 7.381563 6.868268 33 H 9.160726 10.126954 10.188198 9.280033 8.220909 34 H 5.168293 6.059237 5.901086 4.774829 3.586766 35 H 6.826770 8.099223 8.430906 7.567610 6.189193 36 H 2.937041 4.260864 5.288453 5.297795 4.298957 37 H 1.084714 2.134923 3.395392 3.877754 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878595 39 H 3.877727 3.412385 2.159483 1.084448 2.150218 40 H 3.400150 3.877587 3.400695 2.144641 1.083352 41 H 8.333397 9.132578 8.760463 7.481207 6.491835 42 H 11.990674 12.994851 12.830179 11.615986 10.488166 43 H 11.110523 12.276473 12.385990 11.332820 10.063174 44 H 7.143574 8.304268 8.616807 7.830257 6.590027 45 H 5.473252 6.576469 6.874550 6.144703 4.949819 46 H 6.480168 7.469223 7.350863 6.189321 4.957609 47 H 6.793602 7.951164 8.109803 7.141542 5.828167 48 H 7.863159 8.969210 8.974426 7.858598 6.573463 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436368 1.389055 0.000000 30 C 2.452695 2.794378 2.387534 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399825 1.387930 32 H 5.686849 5.690779 6.528241 7.293255 7.291158 33 H 3.209577 3.724618 4.143220 4.150222 3.683037 34 H 3.211591 3.627059 5.015220 5.901879 5.659178 35 H 2.776776 4.057088 5.015493 5.073899 4.119342 36 H 7.340594 8.362159 9.648543 10.072934 9.250387 37 H 8.396406 9.213115 10.584187 11.228065 10.577902 38 H 10.118582 10.708674 12.097400 12.924813 12.451193 39 H 8.203762 8.253484 9.544205 10.675607 10.646144 40 H 5.946468 6.188498 7.532278 8.539340 8.372947 41 H 2.151419 1.081712 2.148678 3.409573 3.875959 42 H 3.920027 3.411530 2.150089 1.083791 2.168383 43 H 3.418645 3.877874 3.385906 2.168460 1.084089 44 H 2.748233 4.000357 4.939975 4.997932 4.061651 45 H 3.475608 4.511040 5.737331 6.159201 5.448917 46 H 3.342244 3.676469 4.757280 5.462517 5.243507 47 H 4.029440 4.751232 5.664115 5.986224 5.430671 48 H 2.689099 3.217427 3.954309 4.262806 3.872736 31 32 33 34 35 31 C 0.000000 32 H 6.537269 0.000000 33 H 3.176691 4.167150 0.000000 34 H 4.454877 5.000497 4.977531 0.000000 35 H 2.847374 7.156214 4.838379 3.509082 0.000000 36 H 7.889855 8.768040 8.598230 5.286212 5.220385 37 H 9.197352 8.419237 9.337994 5.699131 6.841244 38 H 11.099388 9.173253 10.967505 7.083017 8.968301 39 H 9.496118 7.433148 9.551828 5.052104 8.103914 40 H 7.175203 6.500176 7.631659 2.796069 5.646953 41 H 3.373220 5.347110 4.268995 3.188166 4.539324 42 H 3.394468 8.080013 4.915008 6.954996 6.080839 43 H 2.138120 8.077680 4.186825 6.579303 4.588961 44 H 2.815791 5.169683 2.699939 3.650066 2.582218 45 H 4.117475 4.606405 3.800374 2.563546 3.028904 46 H 4.265678 7.462462 6.313072 2.698766 3.066426 47 H 4.451068 8.635507 6.902472 3.929119 2.519448 48 H 3.087653 7.944137 5.814518 3.787526 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315970 0.000000 38 H 4.720354 2.459247 0.000000 39 H 6.311708 4.962159 4.307513 0.000000 40 H 4.771432 4.303621 4.961941 2.474077 0.000000 41 H 8.269850 8.885853 10.178553 7.416343 5.509541 42 H 11.134543 12.310679 13.996789 11.653274 9.558806 43 H 9.754481 11.217995 13.195438 11.604614 9.288222 44 H 6.068573 7.158392 9.114136 8.340389 6.141715 45 H 4.863729 5.577718 7.397255 6.710359 4.629196 46 H 5.840913 6.915077 8.493786 6.413874 4.080078 47 H 5.385901 6.979606 8.879371 7.559772 5.174385 48 H 6.722311 8.141164 9.957326 8.124316 5.738841 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529404 0.000000 44 H 4.487188 5.997907 4.538219 0.000000 45 H 4.592271 7.218002 6.095221 1.771956 0.000000 46 H 3.522207 6.416212 6.075530 4.788783 4.429495 47 H 4.923168 6.899500 6.007720 4.935616 4.840407 48 H 3.581868 5.158406 4.566034 4.439061 4.755977 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773695 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275632 0.0713018 0.0647601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3144432437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.000004 0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1367 737. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2977 906. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 0.000000013 -0.000000185 2 9 0.000000278 0.000000512 0.000000225 3 9 0.000000307 0.000000652 0.000000146 4 8 0.000000034 0.000000107 -0.000000049 5 7 0.000000097 0.000000101 0.000000306 6 7 0.000000292 -0.000000174 0.000000508 7 7 0.000000286 -0.000000008 0.000000599 8 7 -0.000000108 -0.000000110 -0.000000127 9 7 -0.000000573 -0.000001096 -0.000000575 10 6 0.000000092 -0.000000287 0.000000625 11 6 0.000000283 0.000000087 0.000000617 12 6 0.000000107 -0.000000008 0.000000239 13 6 0.000000171 0.000000297 0.000000106 14 6 -0.000000032 0.000000189 -0.000000057 15 6 -0.000000019 0.000000440 -0.000000254 16 6 -0.000000069 0.000000066 -0.000000174 17 6 -0.000000188 -0.000000212 -0.000000274 18 6 -0.000000138 -0.000000255 -0.000000315 19 6 -0.000000085 -0.000001216 -0.000000146 20 6 -0.000000287 -0.000000437 -0.000000272 21 6 -0.000000338 -0.000000603 -0.000000416 22 6 -0.000000522 -0.000000755 -0.000000315 23 6 -0.000000506 -0.000000738 -0.000000461 24 6 -0.000000303 -0.000000587 -0.000000642 25 6 -0.000000262 -0.000000443 -0.000000367 26 6 0.000000190 0.000000396 0.000000153 27 6 0.000000226 0.000000435 0.000000081 28 6 0.000000134 0.000000649 0.000000324 29 6 0.000000359 0.000000775 0.000000237 30 6 0.000000322 0.000000745 0.000000262 31 6 0.000000140 0.000000571 0.000000315 32 1 0.000000182 -0.000000309 0.000000598 33 1 0.000000323 0.000000260 0.000000607 34 1 -0.000000044 -0.000000042 -0.000000009 35 1 0.000000077 0.000000356 -0.000000035 36 1 -0.000000200 -0.000000318 -0.000000309 37 1 -0.000000277 -0.000000648 -0.000000292 38 1 -0.000000395 -0.000000969 -0.000000342 39 1 -0.000000275 -0.000000649 -0.000000401 40 1 -0.000000207 -0.000000305 -0.000000312 41 1 0.000000102 0.000000355 0.000000084 42 1 0.000000362 0.000000922 0.000000335 43 1 0.000000343 0.000000858 0.000000356 44 1 0.000000180 0.000000172 0.000000324 45 1 0.000000076 -0.000000044 0.000000209 46 1 -0.000000053 0.000000308 -0.000000313 47 1 -0.000000055 0.000000410 -0.000000386 48 1 0.000000039 0.000000537 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001216 RMS 0.000000388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000403 RMS 0.000000040 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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 23 Trust test= 0.00D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 1 -1 1 ITU= -1 0 0 Eigenvalues --- 0.00202 0.00216 0.00230 0.00309 0.00498 Eigenvalues --- 0.00790 0.00911 0.01309 0.01506 0.01572 Eigenvalues --- 0.01740 0.01825 0.01924 0.02006 0.02021 Eigenvalues --- 0.02083 0.02093 0.02115 0.02132 0.02135 Eigenvalues --- 0.02136 0.02160 0.02163 0.02171 0.02188 Eigenvalues --- 0.02195 0.02217 0.02227 0.02248 0.02309 Eigenvalues --- 0.02418 0.02426 0.02984 0.03195 0.04295 Eigenvalues --- 0.04561 0.04802 0.05171 0.05295 0.05515 Eigenvalues --- 0.05561 0.05870 0.06421 0.06794 0.07043 Eigenvalues --- 0.07567 0.08106 0.08343 0.09697 0.12402 Eigenvalues --- 0.14787 0.15736 0.15824 0.15952 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16018 Eigenvalues --- 0.16042 0.16078 0.16170 0.17034 0.18191 Eigenvalues --- 0.19171 0.19737 0.20607 0.21942 0.22144 Eigenvalues --- 0.22178 0.22638 0.22906 0.23095 0.23706 Eigenvalues --- 0.23861 0.24535 0.24714 0.24945 0.24963 Eigenvalues --- 0.24999 0.25067 0.25586 0.25831 0.26583 Eigenvalues --- 0.27038 0.28118 0.28732 0.29426 0.29955 Eigenvalues --- 0.31942 0.32253 0.33878 0.34336 0.34418 Eigenvalues --- 0.34498 0.34802 0.34892 0.35316 0.35325 Eigenvalues --- 0.35380 0.35407 0.35452 0.35481 0.35502 Eigenvalues --- 0.35691 0.35881 0.35955 0.36173 0.36613 Eigenvalues --- 0.37130 0.38379 0.40927 0.41854 0.42478 Eigenvalues --- 0.42600 0.43431 0.44807 0.45319 0.45807 Eigenvalues --- 0.46176 0.46305 0.46836 0.47048 0.47331 Eigenvalues --- 0.47489 0.48469 0.48787 0.49674 0.50864 Eigenvalues --- 0.51468 0.51673 0.52710 0.54345 0.58035 Eigenvalues --- 0.63466 0.63642 1.25666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-7.56306695D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.33134 0.62867 0.21063 0.01851 -0.18915 Iteration 1 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 0.00000 0.00000 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84602 0.00000 0.00000 0.00000 0.00000 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97984 0.00000 0.00000 0.00000 0.00000 2.97984 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65672 0.00000 0.00000 0.00000 0.00000 2.65672 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86590 0.00000 0.00000 0.00000 0.00000 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A5 2.26568 0.00000 0.00000 0.00000 0.00000 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A24 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93540 0.00000 0.00000 0.00000 0.00000 1.93540 A29 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13662 0.00000 0.00000 0.00000 0.00000 2.13662 A41 2.16654 0.00000 0.00000 0.00000 0.00000 2.16654 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.24625 0.00000 0.00000 0.00000 0.00000 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20655 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D2 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11204 D5 1.23327 0.00000 0.00000 0.00000 0.00000 1.23327 D6 -0.87111 0.00000 0.00000 0.00000 0.00000 -0.87111 D7 -2.96875 0.00000 0.00000 0.00000 0.00000 -2.96875 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D10 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D11 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13553 D12 -3.11837 0.00000 0.00000 0.00000 0.00000 -3.11837 D13 0.03185 0.00000 0.00000 0.00000 0.00000 0.03185 D14 -1.56239 0.00000 0.00000 0.00000 0.00000 -1.56239 D15 2.57637 0.00000 0.00000 0.00000 0.00000 2.57637 D16 0.53802 0.00000 0.00000 0.00000 0.00000 0.53802 D17 1.55091 0.00000 0.00000 0.00000 0.00000 1.55090 D18 -0.59352 0.00000 0.00000 0.00000 0.00000 -0.59353 D19 -2.63187 0.00000 0.00000 0.00000 0.00000 -2.63187 D20 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D21 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D25 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D28 0.01242 0.00000 0.00000 0.00000 0.00000 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.02352 0.00000 0.00000 0.00000 0.00000 3.02352 D32 -1.14109 0.00000 0.00000 0.00000 0.00000 -1.14109 D33 3.03994 0.00000 0.00000 0.00000 0.00000 3.03994 D34 -1.12964 0.00000 0.00000 0.00000 0.00000 -1.12964 D35 0.98894 0.00000 0.00000 0.00000 0.00000 0.98894 D36 -1.15726 0.00000 0.00000 0.00000 0.00000 -1.15726 D37 0.95634 0.00000 0.00000 0.00000 0.00000 0.95634 D38 3.07492 0.00000 0.00000 0.00000 0.00000 3.07492 D39 -1.05217 0.00000 0.00000 0.00000 0.00000 -1.05217 D40 1.08381 0.00000 0.00000 0.00000 0.00000 1.08381 D41 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02728 0.00000 0.00000 0.00000 0.00000 -1.02728 D44 1.03588 0.00000 0.00000 0.00000 0.00000 1.03588 D45 1.00849 0.00000 0.00000 0.00000 0.00000 1.00849 D46 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D47 -1.07556 0.00000 0.00000 0.00000 0.00000 -1.07556 D48 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D49 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D50 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 D51 -1.05859 0.00000 0.00000 0.00000 0.00000 -1.05859 D52 -2.10885 0.00000 0.00000 0.00000 0.00000 -2.10885 D53 1.04761 0.00000 0.00000 0.00000 0.00000 1.04761 D54 1.00684 0.00000 0.00000 0.00000 0.00000 1.00684 D55 3.10218 0.00000 0.00000 0.00000 0.00000 3.10218 D56 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 0.00000 0.00000 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08051 0.00000 0.00000 0.00000 0.00000 3.08051 D61 -1.10735 0.00000 0.00000 0.00000 0.00000 -1.10735 D62 0.98308 0.00000 0.00000 0.00000 0.00000 0.98308 D63 2.35671 0.00000 0.00000 0.00000 0.00000 2.35672 D64 -0.81464 0.00000 0.00000 0.00000 0.00000 -0.81464 D65 -1.76873 0.00000 0.00000 0.00000 0.00000 -1.76873 D66 1.34310 0.00000 0.00000 0.00000 0.00000 1.34310 D67 0.29759 0.00000 0.00000 0.00000 0.00000 0.29759 D68 -2.87377 0.00000 0.00000 0.00000 0.00000 -2.87376 D69 -0.01183 0.00000 0.00000 0.00000 0.00000 -0.01183 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10424 0.00000 0.00000 0.00000 0.00000 3.10424 D72 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02286 D73 2.87684 0.00000 0.00000 0.00000 0.00000 2.87684 D74 -0.26772 0.00000 0.00000 0.00000 0.00000 -0.26772 D75 -0.27999 0.00000 0.00000 0.00000 0.00000 -0.27998 D76 2.85863 0.00000 0.00000 0.00000 0.00000 2.85863 D77 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D78 -0.03263 0.00000 0.00000 0.00000 0.00000 -0.03263 D79 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D82 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D83 0.00770 0.00000 0.00000 0.00000 0.00000 0.00769 D84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11669 0.00000 0.00000 0.00000 0.00000 -3.11669 D88 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.956531D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976851 7.971729 6.696927 2 9 0 -2.016900 10.811580 2.783795 3 9 0 2.367124 9.375154 -0.102698 4 8 0 1.104928 8.434488 4.445319 5 7 0 1.123578 11.229113 5.090322 6 7 0 2.132027 10.951824 5.961999 7 7 0 2.710040 12.671577 4.595490 8 7 0 -0.486138 7.370473 6.501434 9 7 0 3.756468 4.178474 12.018945 10 6 0 3.052630 11.841746 5.621979 11 6 0 1.492173 12.253318 4.287994 12 6 0 -0.101628 10.449356 5.099351 13 6 0 -0.045961 9.200647 4.160447 14 6 0 -1.344571 8.331303 4.371053 15 6 0 -1.359596 7.097173 3.445099 16 6 0 -1.466047 7.883999 5.808912 17 6 0 -2.189195 7.268030 8.064045 18 6 0 -0.867238 7.020395 7.787377 19 6 0 2.976413 4.663374 11.304157 20 6 0 0.121785 6.424048 8.703179 21 6 0 -0.119242 6.345744 10.086490 22 6 0 0.809608 5.768394 10.940904 23 6 0 2.014225 5.258754 10.425496 24 6 0 2.270069 5.339628 9.046602 25 6 0 1.331998 5.916351 8.199910 26 6 0 0.066135 9.652618 2.700976 27 6 0 1.181173 9.301660 1.931651 28 6 0 1.278875 9.730872 0.613866 29 6 0 0.301638 10.509755 0.007381 30 6 0 -0.815225 10.868090 0.761505 31 6 0 -0.909886 10.437943 2.077698 32 1 0 4.001824 11.898744 6.136892 33 1 0 0.851037 12.655881 3.516888 34 1 0 0.959389 8.016131 5.315995 35 1 0 -2.207894 8.958543 4.135388 36 1 0 -2.739766 7.060741 8.969422 37 1 0 -1.032802 6.754775 10.504469 38 1 0 0.614504 5.716131 12.006301 39 1 0 3.199260 4.948460 8.647077 40 1 0 1.528446 5.971137 7.135928 41 1 0 1.965351 8.698109 2.368564 42 1 0 0.415275 10.824697 -1.023395 43 1 0 -1.611393 11.473790 0.343782 44 1 0 -0.931403 11.097833 4.814989 45 1 0 -0.249462 10.125195 6.129812 46 1 0 -0.472635 6.483957 3.617441 47 1 0 -2.247829 6.489292 3.636564 48 1 0 -1.373672 7.401986 2.396234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929388 0.000000 3 F 8.761426 5.441951 0.000000 4 O 4.684529 4.261108 4.812739 0.000000 5 N 5.477705 3.918802 5.652525 2.868154 0.000000 6 N 5.960010 5.228216 6.270703 3.113234 1.361499 7 N 7.671072 5.393124 5.749519 4.533416 2.200551 8 N 2.569704 5.292003 7.468227 2.809133 4.412655 9 N 9.383509 12.752171 13.261599 9.083178 10.229830 10 C 7.244804 5.900564 6.271039 4.097252 2.092658 11 C 6.641321 4.081031 5.322363 3.841636 1.352253 12 C 4.117985 3.026759 5.857470 2.437874 1.452319 13 C 4.066214 2.893938 4.901820 1.411630 2.519358 14 C 2.864144 3.020462 5.905993 2.452796 3.873811 15 C 3.735605 3.829647 5.627122 2.977034 5.093706 16 C 1.754650 4.245645 7.201658 2.961813 4.290958 17 C 1.727601 6.361404 9.586225 5.030611 5.958831 18 C 2.558239 6.382056 8.846427 4.130188 5.380591 19 C 8.222720 11.633149 12.356716 8.047820 9.227874 20 C 4.002738 7.672257 9.554792 4.810178 6.094668 21 C 4.722170 8.767790 10.916908 6.138749 7.096026 22 C 6.099451 9.998065 11.721593 7.027652 8.009203 23 C 6.795094 10.270318 11.309826 6.831882 8.056210 24 C 6.322903 9.356448 10.000229 5.666349 7.186976 25 C 5.004969 8.031979 9.053624 4.526536 6.159417 26 C 5.296487 2.385181 3.637599 2.367629 3.051639 27 C 6.462642 3.637813 2.355941 2.660137 3.700757 28 C 7.629510 4.091290 1.350661 4.048568 4.723082 29 C 7.870203 3.629765 2.359167 4.964605 5.198976 30 C 6.949156 2.353056 3.619814 4.814550 4.756885 31 C 5.629551 1.365159 4.077063 3.698505 3.719789 32 H 8.027266 6.974971 6.926271 4.822291 3.134966 33 H 6.834227 3.487683 5.114987 4.329735 2.141411 34 H 4.171682 4.804671 5.761154 0.976873 3.225079 35 H 2.850716 2.301527 6.250258 3.368306 4.143199 36 H 2.459744 7.270028 10.664905 6.093961 6.881000 37 H 4.444961 8.776954 11.442809 6.641131 7.347289 38 H 6.795219 10.860133 12.770591 8.049747 8.859057 39 H 7.147558 9.796048 9.841068 5.847510 7.510363 40 H 4.949019 7.412181 8.042911 3.672443 5.656388 41 H 6.609668 4.527416 2.593636 2.263346 3.810844 42 H 8.902210 4.517782 2.599725 6.007958 6.167884 43 H 7.381827 2.560591 4.520201 5.782592 5.483574 44 H 4.183070 2.320774 6.166973 3.372938 2.077497 45 H 3.521035 3.845879 6.800976 2.744154 2.045584 46 H 4.238844 4.669908 5.501153 2.641715 5.218599 47 H 3.477774 4.411657 6.603641 3.959653 5.995473 48 H 4.625014 3.491315 4.912393 3.377613 5.304835 6 7 8 9 10 6 N 0.000000 7 N 2.271343 0.000000 8 N 4.468988 6.476873 0.000000 9 N 9.230583 11.328526 7.657120 0.000000 10 C 1.324796 1.363697 5.769627 10.007112 0.000000 11 C 2.214858 1.323894 5.714474 11.406040 2.093785 12 C 2.446600 3.619063 3.404881 10.103943 3.487295 13 C 3.325033 4.453331 3.003917 10.071578 4.325823 14 C 4.635189 5.943755 2.489704 10.087459 5.763974 15 C 5.777937 6.997094 3.190424 10.402103 6.835021 16 C 4.730869 6.467844 1.305189 8.920207 6.009754 17 C 6.054906 8.076614 2.313579 7.780585 7.372875 18 C 5.271027 7.410865 1.386161 6.881958 6.580253 19 C 8.294349 10.450286 6.510283 1.163846 9.155434 20 C 5.661793 7.912256 2.472442 5.408126 6.887314 21 C 6.579939 8.841498 3.746639 4.842786 7.758779 22 C 7.307957 9.567124 4.894334 3.517670 8.379004 23 C 7.235173 9.456378 5.109739 2.596440 8.215098 24 C 6.405511 8.588565 4.266015 3.520296 7.390398 25 C 5.568149 7.779713 2.881824 4.845957 6.687048 26 C 4.073097 4.437740 4.467289 11.419692 4.716322 27 C 4.457676 4.559585 5.233768 11.603133 4.855194 28 C 5.551678 5.152602 6.584088 12.924528 5.716922 29 C 6.245257 5.614679 7.255923 14.010662 6.392642 30 C 5.978164 5.511760 6.729666 13.870159 6.287489 31 C 4.960353 4.942900 5.399850 12.640578 5.498556 32 H 2.103185 2.154507 6.385917 9.708827 1.081367 33 H 3.243967 2.149307 6.215392 12.352852 3.152973 34 H 3.226560 5.025642 1.977799 8.214670 4.371568 35 H 5.113178 6.179352 3.329352 10.980581 6.180285 36 H 6.922390 8.961760 3.356447 7.733570 8.222847 37 H 6.947330 9.161520 4.086834 5.645181 8.149032 38 H 8.139345 10.377361 5.852505 3.498069 9.177536 39 H 6.662507 8.735057 4.904292 3.503264 7.529282 40 H 5.152636 7.262637 2.533628 5.658762 6.251338 41 H 4.244972 4.615432 4.985281 10.805788 4.652885 42 H 7.194383 6.344193 8.328702 15.014610 7.221567 43 H 6.771264 6.179523 7.484658 14.776502 7.053217 44 H 3.274379 3.973029 4.115285 11.034068 4.132452 45 H 2.526454 4.194862 2.789734 9.278624 3.756095 46 H 5.678296 7.026567 3.017202 9.684309 6.719491 47 H 6.671205 7.982522 3.476710 10.566730 7.790089 48 H 6.132370 7.020115 4.200164 11.371277 7.050464 11 12 13 14 15 11 C 0.000000 12 C 2.540232 0.000000 13 C 3.420661 1.563302 0.000000 14 C 4.841096 2.561538 1.576865 0.000000 15 C 5.952217 3.944131 2.581078 1.542949 0.000000 16 C 5.491375 2.991016 2.543157 1.510720 2.493599 17 C 7.257005 4.823711 4.854538 3.934733 4.695964 18 C 6.722796 4.423734 4.310756 3.690203 4.370777 19 C 10.442067 9.025051 8.986333 8.955028 9.299953 20 C 7.439907 5.407458 5.326731 4.955314 5.504089 21 C 8.433187 6.458444 6.578284 6.173337 6.797881 22 C 9.315651 7.540922 7.647677 7.373733 7.915693 23 C 9.320161 7.732206 7.683341 7.574849 7.967960 24 C 8.429032 6.878595 6.644244 6.623934 6.902193 25 C 7.448886 5.675993 5.385410 5.258912 5.589923 26 C 3.363904 2.532812 1.531959 2.554432 3.019392 27 C 3.789638 3.605150 2.546290 3.643029 3.688604 28 C 4.461776 4.747797 3.822900 4.791422 4.681216 29 C 4.772948 5.108270 4.368357 5.147552 5.120871 30 C 4.436109 4.416046 3.863280 4.443460 4.660240 31 C 3.735087 3.127906 2.571985 3.144259 3.637688 32 H 3.137275 4.473872 5.250774 6.665490 7.684117 33 H 1.080610 2.877587 3.627315 4.924659 5.982582 34 H 4.392538 2.663320 1.936259 2.510075 3.118081 35 H 4.956745 2.754652 2.175591 1.092838 2.158890 36 H 8.172388 5.780998 5.912869 4.970502 5.694237 37 H 8.674908 6.613042 6.870427 6.340460 7.075220 38 H 10.152703 8.403703 8.610197 8.305065 8.893735 39 H 8.676214 7.330899 6.981576 7.097492 7.242976 40 H 6.897669 5.182590 4.664974 4.633480 4.819850 41 H 4.067876 3.846617 2.740212 3.885883 3.844112 42 H 5.604598 6.155980 5.451834 6.197915 6.083753 43 H 5.079035 5.093554 4.710063 5.115207 5.369949 44 H 2.736163 1.090830 2.193570 2.832221 4.250321 45 H 3.309758 1.090315 2.185086 2.740537 4.196307 46 H 6.131528 4.249481 2.803089 2.177358 1.091987 47 H 6.901881 4.735824 3.531872 2.179071 1.093223 48 H 5.943672 4.267482 2.847884 2.182748 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447036 0.000000 18 C 2.240247 1.373113 0.000000 19 C 7.765667 6.630691 5.718124 0.000000 20 C 3.609633 2.541934 1.473937 4.244285 0.000000 21 C 4.741074 3.037367 2.510094 3.727755 1.406333 22 C 5.999311 4.417924 3.784713 2.459281 2.431131 23 C 6.349571 5.223254 4.285543 1.432595 2.811692 24 C 5.560128 4.956732 3.775357 2.460242 2.430850 25 C 4.173436 3.774161 2.495142 3.729664 1.405578 26 C 3.890355 6.287708 5.802694 10.362287 6.815659 27 C 4.904150 7.287063 6.609818 10.610393 7.433475 28 C 6.159062 8.578943 7.963150 11.951715 8.815381 29 C 6.608863 9.034537 8.606407 12.998144 9.609488 30 C 5.899549 8.256834 8.010639 12.807128 9.148644 31 C 4.555645 6.893571 6.654464 11.557530 7.814903 32 H 6.791418 7.967819 7.087323 8.950009 7.184207 33 H 5.778677 7.677798 7.276555 11.359531 8.140342 34 H 2.478541 4.245587 3.230447 7.153142 3.835274 35 H 2.122655 4.276976 4.346355 9.834468 5.719772 36 H 3.505558 1.079724 2.214772 6.623674 2.943592 37 H 4.848825 2.748881 2.735060 4.592087 2.164970 38 H 6.887378 5.080404 4.657895 2.679537 3.413874 39 H 6.199811 5.895403 4.644179 2.681606 3.413408 40 H 3.793020 4.045267 2.695298 4.602281 2.154089 41 H 4.926790 7.193321 6.340490 9.856274 6.978355 42 H 7.672516 10.100233 9.682317 14.017484 10.679799 43 H 6.540289 8.810490 8.705953 13.695238 9.918837 44 H 3.406238 5.177431 5.046257 9.938943 6.170210 45 H 2.570217 3.958182 3.573367 8.186061 4.523111 46 H 2.783798 4.830490 4.222777 8.619515 5.120708 47 H 2.697311 4.495826 4.406512 9.456144 5.593739 48 H 3.447788 5.727748 5.428307 10.284664 6.555175 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405873 0.000000 24 C 2.793285 2.430055 1.404758 0.000000 25 C 2.418606 2.794250 2.418904 1.389055 0.000000 26 C 8.094170 9.139823 9.097764 7.982868 6.767598 27 C 8.770970 9.684456 9.443753 8.216199 7.125598 28 C 10.156004 11.071096 10.807806 9.559108 8.491258 29 C 10.913504 11.928138 11.791653 10.597757 9.448732 30 C 10.387076 11.500746 11.526628 10.427165 9.190221 31 C 9.028397 10.164535 10.249886 9.201661 7.934250 32 H 7.963562 8.417242 8.150592 7.381557 6.868264 33 H 9.160728 10.126955 10.188197 9.280030 8.220906 34 H 5.168293 6.059238 5.901085 4.774828 3.586765 35 H 6.826770 8.099224 8.430906 7.567610 6.189193 36 H 2.937040 4.260863 5.288453 5.297795 4.298957 37 H 1.084714 2.134923 3.395392 3.877754 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878595 39 H 3.877727 3.412385 2.159483 1.084448 2.150218 40 H 3.400150 3.877587 3.400696 2.144641 1.083352 41 H 8.333398 9.132578 8.760462 7.481206 6.491834 42 H 11.990675 12.994852 12.830178 11.615985 10.488165 43 H 11.110523 12.276474 12.385990 11.332819 10.063173 44 H 7.143575 8.304269 8.616806 7.830255 6.590025 45 H 5.473253 6.576470 6.874549 6.144701 4.949817 46 H 6.480168 7.469223 7.350864 6.189322 4.957610 47 H 6.793602 7.951164 8.109804 7.141544 5.828169 48 H 7.863159 8.969210 8.974427 7.858598 6.573463 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436368 1.389055 0.000000 30 C 2.452695 2.794378 2.387534 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399825 1.387930 32 H 5.686849 5.690779 6.528241 7.293255 7.291159 33 H 3.209575 3.724616 4.143218 4.150221 3.683037 34 H 3.211591 3.627059 5.015220 5.901879 5.659178 35 H 2.776776 4.057088 5.015493 5.073899 4.119342 36 H 7.340594 8.362159 9.648544 10.072935 9.250387 37 H 8.396408 9.213117 10.584188 11.228066 10.577904 38 H 10.118583 10.708675 12.097401 12.924813 12.451194 39 H 8.203760 8.253482 9.544203 10.675606 10.646142 40 H 5.946465 6.188496 7.532276 8.539338 8.372945 41 H 2.151419 1.081712 2.148678 3.409573 3.875959 42 H 3.920027 3.411530 2.150089 1.083791 2.168383 43 H 3.418645 3.877874 3.385906 2.168460 1.084089 44 H 2.748232 4.000357 4.939975 4.997932 4.061651 45 H 3.475608 4.511041 5.737331 6.159201 5.448917 46 H 3.342243 3.676468 4.757280 5.462516 5.243506 47 H 4.029439 4.751231 5.664114 5.986224 5.430671 48 H 2.689099 3.217426 3.954308 4.262805 3.872735 31 32 33 34 35 31 C 0.000000 32 H 6.537269 0.000000 33 H 3.176690 4.167150 0.000000 34 H 4.454877 5.000496 4.977530 0.000000 35 H 2.847374 7.156214 4.838379 3.509081 0.000000 36 H 7.889855 8.768040 8.598231 5.286212 5.220385 37 H 9.197353 8.419240 9.337997 5.699132 6.841245 38 H 11.099389 9.173255 10.967507 7.083018 8.968302 39 H 9.496117 7.433140 9.551823 5.052102 8.103913 40 H 7.175201 6.500169 7.631654 2.796066 5.646952 41 H 3.373220 5.347110 4.268993 3.188166 4.539324 42 H 3.394468 8.080014 4.915007 6.954996 6.080839 43 H 2.138120 8.077680 4.186825 6.579303 4.588961 44 H 2.815791 5.169683 2.699940 3.650066 2.582218 45 H 4.117475 4.606405 3.800374 2.563546 3.028904 46 H 4.265678 7.462461 6.313071 2.698765 3.066426 47 H 4.451068 8.635506 6.902471 3.929119 2.519448 48 H 3.087653 7.944137 5.814517 3.787526 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315969 0.000000 38 H 4.720353 2.459247 0.000000 39 H 6.311708 4.962159 4.307513 0.000000 40 H 4.771432 4.303621 4.961941 2.474077 0.000000 41 H 8.269850 8.885855 10.178554 7.416341 5.509539 42 H 11.134543 12.310681 13.996790 11.653272 9.558805 43 H 9.754481 11.217996 13.195439 11.604612 9.288220 44 H 6.068574 7.158395 9.114138 8.340387 6.141712 45 H 4.863730 5.577721 7.397256 6.710357 4.629192 46 H 5.840913 6.915077 8.493786 6.413875 4.080080 47 H 5.385900 6.979605 8.879371 7.559774 5.174387 48 H 6.722311 8.141164 9.957326 8.124317 5.738842 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529404 0.000000 44 H 4.487188 5.997906 4.538218 0.000000 45 H 4.592272 7.218002 6.095221 1.771956 0.000000 46 H 3.522206 6.416212 6.075529 4.788783 4.429495 47 H 4.923168 6.899499 6.007719 4.935616 4.840407 48 H 3.581867 5.158406 4.566034 4.439061 4.755977 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773695 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275632 0.0713018 0.0647601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3144797645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3679. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1104 311. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3679. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2427 1736. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 3 cycles NFock= 3 Conv=0.28D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000017 -0.000000188 2 9 0.000000225 0.000000529 0.000000249 3 9 0.000000271 0.000000664 0.000000177 4 8 0.000000029 0.000000110 -0.000000009 5 7 0.000000110 0.000000028 0.000000363 6 7 0.000000237 -0.000000162 0.000000460 7 7 0.000000285 -0.000000033 0.000000658 8 7 -0.000000092 -0.000000103 -0.000000192 9 7 -0.000000471 -0.000001161 -0.000000480 10 6 0.000000150 -0.000000220 0.000000592 11 6 0.000000273 0.000000104 0.000000579 12 6 0.000000138 0.000000046 0.000000235 13 6 0.000000133 0.000000231 0.000000105 14 6 -0.000000003 0.000000229 -0.000000075 15 6 -0.000000026 0.000000403 -0.000000262 16 6 -0.000000091 0.000000072 -0.000000177 17 6 -0.000000200 -0.000000208 -0.000000262 18 6 -0.000000175 -0.000000254 -0.000000282 19 6 -0.000000568 -0.000000915 -0.000000585 20 6 -0.000000257 -0.000000444 -0.000000285 21 6 -0.000000282 -0.000000639 -0.000000293 22 6 -0.000000264 -0.000000849 -0.000000396 23 6 -0.000000366 -0.000000821 -0.000000360 24 6 -0.000000338 -0.000000639 -0.000000329 25 6 -0.000000181 -0.000000494 -0.000000334 26 6 0.000000162 0.000000408 0.000000161 27 6 0.000000193 0.000000444 0.000000122 28 6 0.000000198 0.000000647 0.000000240 29 6 0.000000322 0.000000782 0.000000271 30 6 0.000000310 0.000000745 0.000000276 31 6 0.000000236 0.000000552 0.000000230 32 1 0.000000176 -0.000000317 0.000000608 33 1 0.000000323 0.000000253 0.000000610 34 1 -0.000000035 -0.000000025 -0.000000038 35 1 0.000000083 0.000000343 -0.000000026 36 1 -0.000000202 -0.000000314 -0.000000315 37 1 -0.000000281 -0.000000629 -0.000000302 38 1 -0.000000404 -0.000000939 -0.000000419 39 1 -0.000000354 -0.000000625 -0.000000408 40 1 -0.000000222 -0.000000316 -0.000000323 41 1 0.000000112 0.000000348 0.000000087 42 1 0.000000367 0.000000919 0.000000339 43 1 0.000000355 0.000000849 0.000000360 44 1 0.000000178 0.000000168 0.000000331 45 1 0.000000067 -0.000000051 0.000000205 46 1 -0.000000061 0.000000314 -0.000000319 47 1 -0.000000049 0.000000421 -0.000000385 48 1 0.000000040 0.000000535 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001161 RMS 0.000000383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000162 RMS 0.000000020 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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 24 Trust test= 0.00D+00 RLast= 5.31D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 1 -1 ITU= 1 -1 0 0 Eigenvalues --- 0.00164 0.00217 0.00228 0.00292 0.00394 Eigenvalues --- 0.00795 0.00914 0.01338 0.01516 0.01568 Eigenvalues --- 0.01740 0.01826 0.01929 0.02009 0.02021 Eigenvalues --- 0.02083 0.02090 0.02116 0.02129 0.02134 Eigenvalues --- 0.02136 0.02161 0.02164 0.02170 0.02188 Eigenvalues --- 0.02195 0.02217 0.02227 0.02245 0.02306 Eigenvalues --- 0.02418 0.02427 0.02941 0.03141 0.04346 Eigenvalues --- 0.04567 0.04783 0.05188 0.05348 0.05515 Eigenvalues --- 0.05562 0.05906 0.06421 0.06834 0.07140 Eigenvalues --- 0.07571 0.08108 0.08341 0.09705 0.12382 Eigenvalues --- 0.14769 0.15759 0.15832 0.15930 0.15987 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16040 0.16067 0.16192 0.16951 0.18198 Eigenvalues --- 0.19195 0.20075 0.20562 0.21935 0.22139 Eigenvalues --- 0.22342 0.22645 0.22914 0.23130 0.23689 Eigenvalues --- 0.23819 0.24418 0.24781 0.24808 0.24978 Eigenvalues --- 0.25001 0.25073 0.25578 0.25784 0.26420 Eigenvalues --- 0.27086 0.28117 0.28704 0.29463 0.29856 Eigenvalues --- 0.31944 0.32251 0.33879 0.34353 0.34462 Eigenvalues --- 0.34513 0.34809 0.34901 0.35322 0.35375 Eigenvalues --- 0.35407 0.35421 0.35433 0.35478 0.35502 Eigenvalues --- 0.35700 0.35930 0.35961 0.36145 0.36541 Eigenvalues --- 0.37261 0.38400 0.40719 0.41720 0.41972 Eigenvalues --- 0.42603 0.43478 0.44807 0.45581 0.45755 Eigenvalues --- 0.46100 0.46200 0.46691 0.46987 0.47439 Eigenvalues --- 0.48014 0.48474 0.48726 0.49762 0.51201 Eigenvalues --- 0.51428 0.51610 0.52775 0.53990 0.57933 Eigenvalues --- 0.63503 0.63891 1.25459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.51176498D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.66505 0.50195 0.04484 -0.08142 -0.13041 Iteration 1 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 0.00000 0.00000 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84602 0.00000 0.00000 0.00000 0.00000 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97984 0.00000 0.00000 0.00000 0.00000 2.97984 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65672 0.00000 0.00000 0.00000 0.00000 2.65672 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86590 0.00000 0.00000 0.00000 0.00000 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A5 2.26568 0.00000 0.00000 0.00000 0.00000 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A24 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93540 0.00000 0.00000 0.00000 0.00000 1.93540 A29 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13662 0.00000 0.00000 0.00000 0.00000 2.13662 A41 2.16654 0.00000 0.00000 0.00000 0.00000 2.16654 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.24625 0.00000 0.00000 0.00000 0.00000 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20655 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D2 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11204 D5 1.23327 0.00000 0.00000 0.00000 0.00000 1.23328 D6 -0.87111 0.00000 0.00000 0.00000 0.00000 -0.87111 D7 -2.96875 0.00000 0.00000 0.00000 0.00000 -2.96875 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D10 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D11 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13552 D12 -3.11837 0.00000 0.00000 0.00000 0.00000 -3.11836 D13 0.03185 0.00000 0.00000 0.00000 0.00000 0.03185 D14 -1.56239 0.00000 0.00000 0.00000 0.00000 -1.56239 D15 2.57637 0.00000 0.00000 0.00000 0.00000 2.57636 D16 0.53802 0.00000 0.00000 0.00000 0.00000 0.53802 D17 1.55090 0.00000 0.00000 0.00000 0.00000 1.55090 D18 -0.59353 0.00000 0.00000 0.00000 0.00000 -0.59353 D19 -2.63187 0.00000 0.00000 0.00000 0.00000 -2.63188 D20 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D21 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D25 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D28 0.01242 0.00000 0.00000 0.00000 0.00000 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.02352 0.00000 0.00000 0.00000 0.00000 3.02352 D32 -1.14109 0.00000 0.00000 0.00000 0.00000 -1.14109 D33 3.03994 0.00000 0.00000 0.00000 0.00000 3.03994 D34 -1.12964 0.00000 0.00000 0.00000 0.00000 -1.12964 D35 0.98894 0.00000 0.00000 0.00000 0.00000 0.98894 D36 -1.15726 0.00000 0.00000 0.00000 0.00000 -1.15726 D37 0.95634 0.00000 0.00000 0.00000 0.00000 0.95634 D38 3.07492 0.00000 0.00000 0.00000 0.00000 3.07492 D39 -1.05217 0.00000 0.00000 0.00000 0.00000 -1.05217 D40 1.08381 0.00000 0.00000 0.00000 0.00000 1.08381 D41 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02728 0.00000 0.00000 0.00000 0.00000 -1.02728 D44 1.03588 0.00000 0.00000 0.00000 0.00000 1.03588 D45 1.00849 0.00000 0.00000 0.00000 0.00000 1.00849 D46 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D47 -1.07556 0.00000 0.00000 0.00000 0.00000 -1.07556 D48 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D49 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D50 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 D51 -1.05859 0.00000 0.00000 0.00000 0.00000 -1.05859 D52 -2.10885 0.00000 0.00000 0.00000 0.00000 -2.10885 D53 1.04761 0.00000 0.00000 0.00000 0.00000 1.04761 D54 1.00684 0.00000 0.00000 0.00000 0.00000 1.00684 D55 3.10218 0.00000 0.00000 0.00000 0.00000 3.10218 D56 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 0.00000 0.00000 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08051 0.00000 0.00000 0.00000 0.00000 3.08050 D61 -1.10735 0.00000 0.00000 0.00000 0.00000 -1.10735 D62 0.98308 0.00000 0.00000 0.00000 0.00000 0.98308 D63 2.35672 0.00000 0.00000 0.00000 0.00000 2.35671 D64 -0.81464 0.00000 0.00000 0.00000 0.00000 -0.81464 D65 -1.76873 0.00000 0.00000 0.00000 0.00000 -1.76874 D66 1.34310 0.00000 0.00000 0.00000 0.00000 1.34310 D67 0.29759 0.00000 0.00000 0.00000 0.00000 0.29759 D68 -2.87376 0.00000 0.00000 0.00000 0.00000 -2.87377 D69 -0.01183 0.00000 0.00000 0.00000 0.00000 -0.01183 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10424 0.00000 0.00000 0.00000 0.00000 3.10424 D72 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02286 D73 2.87684 0.00000 0.00000 0.00000 0.00000 2.87684 D74 -0.26772 0.00000 0.00000 0.00000 0.00000 -0.26773 D75 -0.27998 0.00000 0.00000 0.00000 0.00000 -0.27999 D76 2.85863 0.00000 0.00000 0.00000 0.00000 2.85863 D77 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D78 -0.03263 0.00000 0.00000 0.00000 0.00000 -0.03263 D79 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D82 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D83 0.00769 0.00000 0.00000 0.00000 0.00000 0.00770 D84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11669 0.00000 0.00000 0.00000 0.00000 -3.11669 D88 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.493221D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976851 7.971730 6.696928 2 9 0 -2.016901 10.811579 2.783794 3 9 0 2.367125 9.375154 -0.102697 4 8 0 1.104928 8.434490 4.445320 5 7 0 1.123577 11.229114 5.090323 6 7 0 2.132024 10.951827 5.962003 7 7 0 2.710040 12.671577 4.595491 8 7 0 -0.486138 7.370472 6.501434 9 7 0 3.756468 4.178471 12.018943 10 6 0 3.052627 11.841748 5.621983 11 6 0 1.492173 12.253317 4.287993 12 6 0 -0.101629 10.449357 5.099350 13 6 0 -0.045961 9.200648 4.160447 14 6 0 -1.344571 8.331302 4.371053 15 6 0 -1.359595 7.097173 3.445100 16 6 0 -1.466047 7.883999 5.808912 17 6 0 -2.189194 7.268032 8.064045 18 6 0 -0.867237 7.020396 7.787377 19 6 0 2.976413 4.663372 11.304155 20 6 0 0.121786 6.424048 8.703179 21 6 0 -0.119239 6.345747 10.086490 22 6 0 0.809610 5.768396 10.940904 23 6 0 2.014225 5.258752 10.425495 24 6 0 2.270067 5.339623 9.046601 25 6 0 1.331996 5.916347 8.199909 26 6 0 0.066135 9.652618 2.700976 27 6 0 1.181173 9.301660 1.931651 28 6 0 1.278876 9.730872 0.613866 29 6 0 0.301638 10.509754 0.007381 30 6 0 -0.815226 10.868088 0.761504 31 6 0 -0.909886 10.437942 2.077697 32 1 0 4.001821 11.898747 6.136897 33 1 0 0.851039 12.655879 3.516885 34 1 0 0.959388 8.016132 5.315996 35 1 0 -2.207894 8.958542 4.135388 36 1 0 -2.739764 7.060744 8.969423 37 1 0 -1.032798 6.754782 10.504470 38 1 0 0.614508 5.716136 12.006301 39 1 0 3.199257 4.948453 8.647074 40 1 0 1.528443 5.971131 7.135926 41 1 0 1.965351 8.698110 2.368565 42 1 0 0.415276 10.824696 -1.023396 43 1 0 -1.611394 11.473788 0.343780 44 1 0 -0.931405 11.097834 4.814988 45 1 0 -0.249465 10.125196 6.129812 46 1 0 -0.472633 6.483957 3.617442 47 1 0 -2.247828 6.489291 3.636565 48 1 0 -1.373671 7.401986 2.396234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929387 0.000000 3 F 8.761426 5.441951 0.000000 4 O 4.684528 4.261108 4.812739 0.000000 5 N 5.477703 3.918802 5.652525 2.868153 0.000000 6 N 5.960007 5.228217 6.270706 3.113236 1.361499 7 N 7.671070 5.393126 5.749519 4.533414 2.200551 8 N 2.569704 5.292003 7.468227 2.809133 4.412656 9 N 9.383509 12.752172 13.261597 9.083178 10.229832 10 C 7.244801 5.900566 6.271041 4.097252 2.092658 11 C 6.641320 4.081032 5.322361 3.841634 1.352253 12 C 4.117984 3.026759 5.857470 2.437874 1.452319 13 C 4.066213 2.893938 4.901820 1.411630 2.519358 14 C 2.864145 3.020462 5.905993 2.452796 3.873811 15 C 3.735606 3.829646 5.627122 2.977034 5.093706 16 C 1.754650 4.245645 7.201658 2.961813 4.290957 17 C 1.727601 6.361404 9.586224 5.030610 5.958829 18 C 2.558239 6.382056 8.846427 4.130187 5.380590 19 C 8.222720 11.633150 12.356715 8.047820 9.227875 20 C 4.002738 7.672257 9.554791 4.810177 6.094668 21 C 4.722170 8.767790 10.916907 6.138748 7.096023 22 C 6.099451 9.998065 11.721591 7.027651 8.009202 23 C 6.795093 10.270319 11.309825 6.831882 8.056211 24 C 6.322903 9.356449 10.000229 5.666350 7.186979 25 C 5.004969 8.031980 9.053624 4.526537 6.159420 26 C 5.296487 2.385181 3.637599 2.367629 3.051640 27 C 6.462642 3.637813 2.355941 2.660137 3.700757 28 C 7.629510 4.091290 1.350661 4.048568 4.723083 29 C 7.870203 3.629765 2.359167 4.964605 5.198977 30 C 6.949156 2.353056 3.619814 4.814550 4.756886 31 C 5.629550 1.365159 4.077063 3.698505 3.719790 32 H 8.027263 6.974973 6.926275 4.822291 3.134966 33 H 6.834227 3.487685 5.114983 4.329732 2.141411 34 H 4.171681 4.804671 5.761154 0.976873 3.225079 35 H 2.850716 2.301527 6.250259 3.368306 4.143199 36 H 2.459744 7.270028 10.664904 6.093960 6.880998 37 H 4.444962 8.776953 11.442807 6.641128 7.347284 38 H 6.795219 10.860133 12.770589 8.049745 8.859054 39 H 7.147558 9.796050 9.841069 5.847512 7.510369 40 H 4.949019 7.412183 8.042912 3.672446 5.656394 41 H 6.609668 4.527416 2.593636 2.263346 3.810844 42 H 8.902210 4.517782 2.599725 6.007958 6.167885 43 H 7.381827 2.560591 4.520201 5.782592 5.483575 44 H 4.183069 2.320774 6.166972 3.372938 2.077497 45 H 3.521032 3.845879 6.800976 2.744154 2.045584 46 H 4.238845 4.669908 5.501153 2.641715 5.218599 47 H 3.477776 4.411656 6.603641 3.959654 5.995473 48 H 4.625015 3.491314 4.912393 3.377614 5.304835 6 7 8 9 10 6 N 0.000000 7 N 2.271343 0.000000 8 N 4.468988 6.476873 0.000000 9 N 9.230585 11.328527 7.657120 0.000000 10 C 1.324796 1.363697 5.769627 10.007113 0.000000 11 C 2.214858 1.323894 5.714474 11.406041 2.093785 12 C 2.446600 3.619063 3.404882 10.103945 3.487295 13 C 3.325034 4.453331 3.003917 10.071579 4.325823 14 C 4.635189 5.943755 2.489704 10.087459 5.763974 15 C 5.777937 6.997093 3.190423 10.402101 6.835021 16 C 4.730868 6.467843 1.305189 8.920207 6.009753 17 C 6.054903 8.076612 2.313579 7.780585 7.372871 18 C 5.271025 7.410864 1.386161 6.881958 6.580251 19 C 8.294350 10.450287 6.510283 1.163846 9.155434 20 C 5.661792 7.912255 2.472442 5.408126 6.887313 21 C 6.579935 8.841494 3.746639 4.842786 7.758774 22 C 7.307953 9.567121 4.894334 3.517670 8.379000 23 C 7.235173 9.456378 5.109739 2.596440 8.215098 24 C 6.405515 8.588568 4.266016 3.520296 7.390401 25 C 5.568153 7.779715 2.881824 4.845957 6.687051 26 C 4.073099 4.437740 4.467289 11.419692 4.716324 27 C 4.457679 4.559585 5.233768 11.603132 4.855196 28 C 5.551680 5.152602 6.584088 12.924527 5.716924 29 C 6.245259 5.614680 7.255922 14.010662 6.392644 30 C 5.978166 5.511762 6.729666 13.870159 6.287491 31 C 4.960355 4.942901 5.399850 12.640578 5.498558 32 H 2.103185 2.154506 6.385916 9.708827 1.081367 33 H 3.243967 2.149307 6.215392 12.352853 3.152973 34 H 3.226561 5.025641 1.977799 8.214670 4.371568 35 H 5.113178 6.179353 3.329352 10.980581 6.180285 36 H 6.922386 8.961758 3.356447 7.733570 8.222843 37 H 6.947322 9.161514 4.086834 5.645181 8.149024 38 H 8.139340 10.377357 5.852505 3.498069 9.177531 39 H 6.662514 8.735062 4.904292 3.503264 7.529289 40 H 5.152644 7.262642 2.533628 5.658762 6.251344 41 H 4.244975 4.615430 4.985281 10.805787 4.652886 42 H 7.194385 6.344194 8.328701 15.014609 7.221570 43 H 6.771266 6.179525 7.484658 14.776503 7.053219 44 H 3.274379 3.973030 4.115287 11.034070 4.132452 45 H 2.526453 4.194862 2.789735 9.278627 3.756095 46 H 5.678297 7.026566 3.017201 9.684306 6.719491 47 H 6.671205 7.982521 3.476709 10.566728 7.790089 48 H 6.132371 7.020115 4.200163 11.371275 7.050465 11 12 13 14 15 11 C 0.000000 12 C 2.540232 0.000000 13 C 3.420660 1.563302 0.000000 14 C 4.841096 2.561538 1.576865 0.000000 15 C 5.952216 3.944130 2.581078 1.542949 0.000000 16 C 5.491375 2.991016 2.543157 1.510720 2.493599 17 C 7.257004 4.823710 4.854537 3.934733 4.695965 18 C 6.722795 4.423734 4.310756 3.690202 4.370776 19 C 10.442068 9.025053 8.986333 8.955028 9.299952 20 C 7.439907 5.407459 5.326731 4.955314 5.504088 21 C 8.433184 6.458443 6.578283 6.173336 6.797881 22 C 9.315649 7.540922 7.647676 7.373732 7.915692 23 C 9.320161 7.732208 7.683341 7.574849 7.967958 24 C 8.429035 6.878598 6.644245 6.623934 6.902191 25 C 7.448888 5.675996 5.385411 5.258912 5.589922 26 C 3.363904 2.532812 1.531959 2.554432 3.019391 27 C 3.789637 3.605150 2.546290 3.643029 3.688603 28 C 4.461775 4.747797 3.822900 4.791422 4.681216 29 C 4.772948 5.108270 4.368357 5.147552 5.120871 30 C 4.436110 4.416046 3.863280 4.443459 4.660239 31 C 3.735088 3.127906 2.571985 3.144259 3.637688 32 H 3.137275 4.473872 5.250774 6.665490 7.684118 33 H 1.080610 2.877588 3.627314 4.924659 5.982581 34 H 4.392537 2.663321 1.936259 2.510075 3.118080 35 H 4.956746 2.754652 2.175591 1.092838 2.158890 36 H 8.172387 5.780997 5.912869 4.970502 5.694238 37 H 8.674904 6.613039 6.870425 6.340459 7.075220 38 H 10.152700 8.403702 8.610196 8.305065 8.893735 39 H 8.676219 7.330903 6.981578 7.097492 7.242973 40 H 6.897674 5.182595 4.664976 4.633480 4.819847 41 H 4.067874 3.846617 2.740212 3.885883 3.844112 42 H 5.604598 6.155980 5.451834 6.197915 6.083753 43 H 5.079036 5.093554 4.710063 5.115207 5.369949 44 H 2.736164 1.090830 2.193570 2.832221 4.250321 45 H 3.309758 1.090315 2.185086 2.740537 4.196307 46 H 6.131526 4.249481 2.803089 2.177358 1.091987 47 H 6.901881 4.735824 3.531872 2.179071 1.093223 48 H 5.943672 4.267482 2.847884 2.182748 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447036 0.000000 18 C 2.240247 1.373113 0.000000 19 C 7.765667 6.630691 5.718124 0.000000 20 C 3.609633 2.541934 1.473937 4.244285 0.000000 21 C 4.741074 3.037368 2.510094 3.727756 1.406333 22 C 5.999311 4.417924 3.784713 2.459281 2.431131 23 C 6.349571 5.223253 4.285543 1.432595 2.811692 24 C 5.560128 4.956731 3.775357 2.460242 2.430850 25 C 4.173436 3.774161 2.495142 3.729664 1.405578 26 C 3.890355 6.287708 5.802694 10.362287 6.815659 27 C 4.904150 7.287062 6.609817 10.610393 7.433474 28 C 6.159062 8.578943 7.963149 11.951714 8.815380 29 C 6.608863 9.034537 8.606407 12.998143 9.609488 30 C 5.899549 8.256834 8.010639 12.807128 9.148644 31 C 4.555645 6.893571 6.654464 11.557530 7.814903 32 H 6.791417 7.967815 7.087321 8.950010 7.184205 33 H 5.778677 7.677798 7.276555 11.359532 8.140343 34 H 2.478541 4.245586 3.230446 7.153142 3.835273 35 H 2.122655 4.276976 4.346355 9.834468 5.719772 36 H 3.505558 1.079724 2.214772 6.623673 2.943592 37 H 4.848825 2.748882 2.735060 4.592087 2.164970 38 H 6.887378 5.080404 4.657895 2.679537 3.413874 39 H 6.199811 5.895402 4.644179 2.681606 3.413408 40 H 3.793020 4.045266 2.695298 4.602281 2.154089 41 H 4.926790 7.193321 6.340490 9.856273 6.978354 42 H 7.672516 10.100233 9.682317 14.017484 10.679798 43 H 6.540289 8.810490 8.705953 13.695239 9.918837 44 H 3.406238 5.177431 5.046258 9.938945 6.170212 45 H 2.570217 3.958181 3.573367 8.186064 4.523113 46 H 2.783798 4.830490 4.222776 8.619513 5.120707 47 H 2.697311 4.495827 4.406512 9.456142 5.593738 48 H 3.447788 5.727749 5.428306 10.284663 6.555174 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405873 0.000000 24 C 2.793285 2.430055 1.404758 0.000000 25 C 2.418607 2.794250 2.418904 1.389055 0.000000 26 C 8.094169 9.139822 9.097764 7.982869 6.767599 27 C 8.770968 9.684454 9.443752 8.216199 7.125598 28 C 10.156003 11.071095 10.807805 9.559108 8.491258 29 C 10.913502 11.928137 11.791653 10.597757 9.448733 30 C 10.387075 11.500745 11.526628 10.427165 9.190221 31 C 9.028396 10.164535 10.249886 9.201661 7.934251 32 H 7.963556 8.417237 8.150591 7.381561 6.868267 33 H 9.160727 10.126954 10.188198 9.280032 8.220908 34 H 5.168292 6.059237 5.901085 4.774829 3.586766 35 H 6.826770 8.099223 8.430906 7.567610 6.189193 36 H 2.937041 4.260864 5.288452 5.297794 4.298957 37 H 1.084714 2.134923 3.395392 3.877754 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878595 39 H 3.877727 3.412385 2.159483 1.084448 2.150218 40 H 3.400150 3.877587 3.400696 2.144641 1.083352 41 H 8.333396 9.132577 8.760461 7.481206 6.491834 42 H 11.990673 12.994850 12.830178 11.615985 10.488166 43 H 11.110523 12.276473 12.385990 11.332820 10.063173 44 H 7.143576 8.304269 8.616809 7.830259 6.590029 45 H 5.473253 6.576470 6.874552 6.144706 4.949822 46 H 6.480167 7.469222 7.350862 6.189319 4.957608 47 H 6.793602 7.951163 8.109802 7.141541 5.828166 48 H 7.863159 8.969209 8.974425 7.858597 6.573462 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436368 1.389055 0.000000 30 C 2.452695 2.794378 2.387534 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399825 1.387930 32 H 5.686851 5.690782 6.528245 7.293259 7.291161 33 H 3.209573 3.724612 4.143214 4.150218 3.683036 34 H 3.211591 3.627059 5.015219 5.901879 5.659178 35 H 2.776776 4.057088 5.015493 5.073899 4.119342 36 H 7.340593 8.362158 9.648543 10.072934 9.250387 37 H 8.396406 9.213114 10.584186 11.228064 10.577902 38 H 10.118581 10.708673 12.097399 12.924812 12.451193 39 H 8.203762 8.253483 9.544204 10.675606 10.646143 40 H 5.946467 6.188497 7.532277 8.539339 8.372946 41 H 2.151419 1.081712 2.148678 3.409573 3.875959 42 H 3.920027 3.411530 2.150089 1.083791 2.168383 43 H 3.418645 3.877874 3.385906 2.168460 1.084089 44 H 2.748232 4.000357 4.939974 4.997931 4.061651 45 H 3.475608 4.511041 5.737331 6.159201 5.448917 46 H 3.342243 3.676468 4.757279 5.462516 5.243506 47 H 4.029439 4.751231 5.664114 5.986224 5.430671 48 H 2.689099 3.217426 3.954308 4.262805 3.872734 31 32 33 34 35 31 C 0.000000 32 H 6.537271 0.000000 33 H 3.176690 4.167150 0.000000 34 H 4.454877 5.000497 4.977528 0.000000 35 H 2.847374 7.156214 4.838380 3.509081 0.000000 36 H 7.889855 8.768035 8.598231 5.286211 5.220385 37 H 9.197352 8.419231 9.337994 5.699129 6.841244 38 H 11.099388 9.173247 10.967505 7.083016 8.968302 39 H 9.496118 7.433148 9.551827 5.052104 8.103914 40 H 7.175202 6.500176 7.631657 2.796069 5.646952 41 H 3.373220 5.347112 4.268989 3.188166 4.539324 42 H 3.394468 8.080017 4.915005 6.954996 6.080839 43 H 2.138120 8.077683 4.186825 6.579303 4.588961 44 H 2.815791 5.169682 2.699941 3.650067 2.582218 45 H 4.117475 4.606404 3.800375 2.563547 3.028903 46 H 4.265677 7.462462 6.313069 2.698765 3.066426 47 H 4.451067 8.635507 6.902471 3.929118 2.519448 48 H 3.087652 7.944138 5.814515 3.787526 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315970 0.000000 38 H 4.720354 2.459247 0.000000 39 H 6.311707 4.962159 4.307513 0.000000 40 H 4.771431 4.303621 4.961941 2.474077 0.000000 41 H 8.269849 8.885852 10.178551 7.416342 5.509540 42 H 11.134543 12.310679 13.996788 11.653273 9.558806 43 H 9.754481 11.217995 13.195438 11.604613 9.288221 44 H 6.068574 7.158393 9.114138 8.340392 6.141717 45 H 4.863728 5.577718 7.397256 6.710363 4.629199 46 H 5.840913 6.915077 8.493785 6.413872 4.080077 47 H 5.385902 6.979607 8.879371 7.559770 5.174383 48 H 6.722311 8.141164 9.957326 8.124315 5.738840 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529404 0.000000 44 H 4.487187 5.997906 4.538218 0.000000 45 H 4.592272 7.218002 6.095220 1.771956 0.000000 46 H 3.522206 6.416211 6.075529 4.788783 4.429495 47 H 4.923168 6.899499 6.007719 4.935617 4.840407 48 H 3.581867 5.158405 4.566033 4.439061 4.755977 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773695 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275632 0.0713018 0.0647601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3144851428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3676. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3179 1681. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3676. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2955 916. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 0.000000019 -0.000000201 2 9 0.000000268 0.000000517 0.000000221 3 9 0.000000245 0.000000672 0.000000183 4 8 0.000000007 0.000000107 0.000000016 5 7 0.000000157 0.000000032 0.000000417 6 7 0.000000163 -0.000000171 0.000000364 7 7 0.000000309 0.000000037 0.000000662 8 7 -0.000000109 -0.000000084 -0.000000237 9 7 -0.000000472 -0.000001154 -0.000000479 10 6 0.000000191 -0.000000249 0.000000617 11 6 0.000000195 0.000000026 0.000000581 12 6 0.000000151 0.000000099 0.000000254 13 6 0.000000117 0.000000221 0.000000102 14 6 0.000000010 0.000000251 -0.000000077 15 6 -0.000000018 0.000000382 -0.000000268 16 6 -0.000000051 0.000000061 -0.000000137 17 6 -0.000000236 -0.000000210 -0.000000270 18 6 -0.000000160 -0.000000240 -0.000000298 19 6 -0.000000708 -0.000000831 -0.000000714 20 6 -0.000000262 -0.000000442 -0.000000307 21 6 -0.000000254 -0.000000685 -0.000000186 22 6 -0.000000123 -0.000000924 -0.000000446 23 6 -0.000000348 -0.000000829 -0.000000351 24 6 -0.000000336 -0.000000651 -0.000000140 25 6 -0.000000108 -0.000000517 -0.000000331 26 6 0.000000281 0.000000362 0.000000101 27 6 0.000000172 0.000000465 0.000000096 28 6 0.000000209 0.000000613 0.000000319 29 6 0.000000414 0.000000745 0.000000227 30 6 0.000000287 0.000000779 0.000000234 31 6 0.000000125 0.000000563 0.000000387 32 1 0.000000190 -0.000000316 0.000000605 33 1 0.000000331 0.000000255 0.000000619 34 1 -0.000000025 -0.000000013 -0.000000056 35 1 0.000000082 0.000000346 -0.000000030 36 1 -0.000000219 -0.000000322 -0.000000293 37 1 -0.000000312 -0.000000627 -0.000000309 38 1 -0.000000417 -0.000000938 -0.000000462 39 1 -0.000000387 -0.000000594 -0.000000412 40 1 -0.000000226 -0.000000298 -0.000000343 41 1 0.000000082 0.000000365 0.000000067 42 1 0.000000359 0.000000930 0.000000323 43 1 0.000000329 0.000000871 0.000000347 44 1 0.000000181 0.000000154 0.000000327 45 1 0.000000070 -0.000000054 0.000000197 46 1 -0.000000064 0.000000317 -0.000000321 47 1 -0.000000057 0.000000420 -0.000000382 48 1 0.000000039 0.000000539 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001154 RMS 0.000000387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000374 RMS 0.000000040 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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 23 25 Trust test= 0.00D+00 RLast= 8.42D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= -1 1 -1 0 0 Eigenvalues --- 0.00158 0.00229 0.00273 0.00305 0.00483 Eigenvalues --- 0.00802 0.00931 0.01334 0.01479 0.01575 Eigenvalues --- 0.01742 0.01839 0.01896 0.02010 0.02022 Eigenvalues --- 0.02083 0.02094 0.02116 0.02133 0.02138 Eigenvalues --- 0.02139 0.02161 0.02163 0.02171 0.02189 Eigenvalues --- 0.02196 0.02217 0.02227 0.02250 0.02365 Eigenvalues --- 0.02414 0.02430 0.02992 0.03300 0.04332 Eigenvalues --- 0.04622 0.04787 0.05197 0.05315 0.05512 Eigenvalues --- 0.05564 0.05819 0.06423 0.06769 0.07065 Eigenvalues --- 0.07615 0.08110 0.08162 0.09650 0.12150 Eigenvalues --- 0.14337 0.15570 0.15790 0.15936 0.15991 Eigenvalues --- 0.15997 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16044 0.16175 0.16266 0.16946 0.18033 Eigenvalues --- 0.19232 0.19546 0.20599 0.21797 0.22050 Eigenvalues --- 0.22230 0.22581 0.22918 0.23120 0.23689 Eigenvalues --- 0.23813 0.23950 0.24701 0.24761 0.24955 Eigenvalues --- 0.25002 0.25068 0.25586 0.25733 0.26294 Eigenvalues --- 0.27165 0.28089 0.28749 0.29477 0.29693 Eigenvalues --- 0.31702 0.32177 0.33883 0.34353 0.34434 Eigenvalues --- 0.34509 0.34791 0.34890 0.35325 0.35339 Eigenvalues --- 0.35381 0.35409 0.35453 0.35497 0.35539 Eigenvalues --- 0.35719 0.35937 0.35958 0.36280 0.36462 Eigenvalues --- 0.37334 0.38423 0.40701 0.41767 0.42443 Eigenvalues --- 0.42899 0.44550 0.44661 0.44861 0.45999 Eigenvalues --- 0.46202 0.46718 0.46954 0.47356 0.47522 Eigenvalues --- 0.48532 0.48713 0.49290 0.49988 0.51477 Eigenvalues --- 0.51583 0.52372 0.53875 0.57405 0.63483 Eigenvalues --- 0.63625 1.10544 1.31683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.78063108D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.27688 0.54361 0.28464 -0.03244 -0.07269 Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 0.00000 0.00000 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84602 0.00000 0.00000 0.00000 0.00000 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97984 0.00000 0.00000 0.00000 0.00000 2.97984 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65672 0.00000 0.00000 0.00000 0.00000 2.65672 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86590 0.00000 0.00000 0.00000 0.00000 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A5 2.26568 0.00000 0.00000 0.00000 0.00000 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A24 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93540 0.00000 0.00000 0.00000 0.00000 1.93540 A29 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.93174 0.00000 0.00000 0.00000 0.00000 1.93175 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13662 0.00000 0.00000 0.00000 0.00000 2.13662 A41 2.16654 0.00000 0.00000 0.00000 0.00000 2.16654 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.24625 0.00000 0.00000 0.00000 0.00000 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20655 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D2 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11204 D5 1.23328 0.00000 0.00000 0.00000 0.00000 1.23327 D6 -0.87111 0.00000 0.00000 0.00000 0.00000 -0.87111 D7 -2.96875 0.00000 0.00000 0.00000 0.00000 -2.96875 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D10 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D11 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D12 -3.11836 0.00000 0.00000 0.00000 0.00000 -3.11836 D13 0.03185 0.00000 0.00000 0.00000 0.00000 0.03185 D14 -1.56239 0.00000 0.00000 0.00000 0.00000 -1.56239 D15 2.57636 0.00000 0.00000 0.00000 0.00000 2.57637 D16 0.53802 0.00000 0.00000 0.00000 0.00000 0.53802 D17 1.55090 0.00000 0.00000 0.00000 0.00000 1.55090 D18 -0.59353 0.00000 0.00000 0.00000 0.00000 -0.59353 D19 -2.63188 0.00000 0.00000 0.00000 0.00000 -2.63187 D20 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D21 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D25 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D28 0.01242 0.00000 0.00000 0.00000 0.00000 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.02352 0.00000 0.00000 0.00000 0.00000 3.02352 D32 -1.14109 0.00000 0.00000 0.00000 0.00000 -1.14109 D33 3.03994 0.00000 0.00000 0.00000 0.00000 3.03994 D34 -1.12964 0.00000 0.00000 0.00000 0.00000 -1.12964 D35 0.98894 0.00000 0.00000 0.00000 0.00000 0.98894 D36 -1.15726 0.00000 0.00000 0.00000 0.00000 -1.15726 D37 0.95634 0.00000 0.00000 0.00000 0.00000 0.95634 D38 3.07492 0.00000 0.00000 0.00000 0.00000 3.07492 D39 -1.05217 0.00000 0.00000 0.00000 0.00000 -1.05217 D40 1.08381 0.00000 0.00000 0.00000 0.00000 1.08381 D41 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02728 0.00000 0.00000 0.00000 0.00000 -1.02728 D44 1.03588 0.00000 0.00000 0.00000 0.00000 1.03588 D45 1.00849 0.00000 0.00000 0.00000 0.00000 1.00849 D46 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D47 -1.07556 0.00000 0.00000 0.00000 0.00000 -1.07556 D48 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D49 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D50 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 D51 -1.05859 0.00000 0.00000 0.00000 0.00000 -1.05859 D52 -2.10885 0.00000 0.00000 0.00000 0.00000 -2.10885 D53 1.04761 0.00000 0.00000 0.00000 0.00000 1.04761 D54 1.00684 0.00000 0.00000 0.00000 0.00000 1.00684 D55 3.10218 0.00000 0.00000 0.00000 0.00000 3.10218 D56 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 0.00000 0.00000 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08050 0.00000 0.00000 0.00000 0.00000 3.08050 D61 -1.10735 0.00000 0.00000 0.00000 0.00000 -1.10735 D62 0.98308 0.00000 0.00000 0.00000 0.00000 0.98308 D63 2.35671 0.00000 0.00000 0.00000 0.00000 2.35671 D64 -0.81464 0.00000 0.00000 0.00000 0.00000 -0.81464 D65 -1.76874 0.00000 0.00000 0.00000 0.00000 -1.76873 D66 1.34310 0.00000 0.00000 0.00000 0.00000 1.34310 D67 0.29759 0.00000 0.00000 0.00000 0.00000 0.29759 D68 -2.87377 0.00000 0.00000 0.00000 0.00000 -2.87376 D69 -0.01183 0.00000 0.00000 0.00000 0.00000 -0.01183 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10424 0.00000 0.00000 0.00000 0.00000 3.10424 D72 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02286 D73 2.87684 0.00000 0.00000 0.00000 0.00000 2.87684 D74 -0.26773 0.00000 0.00000 0.00000 0.00000 -0.26773 D75 -0.27999 0.00000 0.00000 0.00000 0.00000 -0.27999 D76 2.85863 0.00000 0.00000 0.00000 0.00000 2.85863 D77 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D78 -0.03263 0.00000 0.00000 0.00000 0.00000 -0.03263 D79 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D82 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D83 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11669 0.00000 0.00000 0.00000 0.00000 -3.11669 D88 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14003 0.00000 0.00000 0.00000 0.00000 3.14002 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.209392D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976851 7.971729 6.696927 2 9 0 -2.016900 10.811580 2.783795 3 9 0 2.367124 9.375154 -0.102698 4 8 0 1.104928 8.434488 4.445320 5 7 0 1.123577 11.229113 5.090323 6 7 0 2.132026 10.951824 5.962001 7 7 0 2.710040 12.671577 4.595490 8 7 0 -0.486138 7.370472 6.501434 9 7 0 3.756468 4.178473 12.018945 10 6 0 3.052628 11.841746 5.621980 11 6 0 1.492172 12.253318 4.287994 12 6 0 -0.101628 10.449356 5.099351 13 6 0 -0.045961 9.200647 4.160447 14 6 0 -1.344571 8.331302 4.371053 15 6 0 -1.359595 7.097173 3.445099 16 6 0 -1.466047 7.883999 5.808912 17 6 0 -2.189195 7.268030 8.064045 18 6 0 -0.867238 7.020395 7.787377 19 6 0 2.976413 4.663374 11.304156 20 6 0 0.121785 6.424048 8.703179 21 6 0 -0.119240 6.345747 10.086490 22 6 0 0.809610 5.768396 10.940904 23 6 0 2.014225 5.258753 10.425495 24 6 0 2.270068 5.339625 9.046601 25 6 0 1.331997 5.916348 8.199909 26 6 0 0.066135 9.652618 2.700976 27 6 0 1.181173 9.301660 1.931651 28 6 0 1.278875 9.730873 0.613866 29 6 0 0.301638 10.509755 0.007381 30 6 0 -0.815225 10.868090 0.761505 31 6 0 -0.909886 10.437943 2.077698 32 1 0 4.001823 11.898745 6.136893 33 1 0 0.851037 12.655881 3.516887 34 1 0 0.959388 8.016131 5.315995 35 1 0 -2.207894 8.958542 4.135388 36 1 0 -2.739765 7.060741 8.969422 37 1 0 -1.032799 6.754780 10.504470 38 1 0 0.614507 5.716136 12.006302 39 1 0 3.199258 4.948456 8.647076 40 1 0 1.528444 5.971132 7.135927 41 1 0 1.965351 8.698109 2.368565 42 1 0 0.415276 10.824697 -1.023395 43 1 0 -1.611393 11.473790 0.343782 44 1 0 -0.931404 11.097833 4.814989 45 1 0 -0.249463 10.125195 6.129812 46 1 0 -0.472634 6.483957 3.617441 47 1 0 -2.247829 6.489292 3.636564 48 1 0 -1.373671 7.401986 2.396234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929387 0.000000 3 F 8.761426 5.441951 0.000000 4 O 4.684529 4.261108 4.812739 0.000000 5 N 5.477705 3.918801 5.652525 2.868154 0.000000 6 N 5.960010 5.228216 6.270704 3.113235 1.361499 7 N 7.671072 5.393124 5.749518 4.533415 2.200551 8 N 2.569704 5.292002 7.468227 2.809133 4.412656 9 N 9.383509 12.752171 13.261598 9.083178 10.229831 10 C 7.244803 5.900564 6.271039 4.097252 2.092658 11 C 6.641320 4.081031 5.322362 3.841636 1.352253 12 C 4.117985 3.026759 5.857470 2.437874 1.452319 13 C 4.066213 2.893937 4.901820 1.411630 2.519358 14 C 2.864145 3.020462 5.905993 2.452796 3.873811 15 C 3.735606 3.829646 5.627122 2.977034 5.093706 16 C 1.754650 4.245645 7.201658 2.961813 4.290958 17 C 1.727601 6.361404 9.586224 5.030610 5.958830 18 C 2.558239 6.382056 8.846427 4.130187 5.380591 19 C 8.222720 11.633149 12.356716 8.047819 9.227874 20 C 4.002738 7.672256 9.554792 4.810177 6.094668 21 C 4.722170 8.767789 10.916907 6.138748 7.096023 22 C 6.099451 9.998064 11.721591 7.027651 8.009202 23 C 6.795093 10.270318 11.309825 6.831882 8.056210 24 C 6.322903 9.356448 10.000230 5.666350 7.186978 25 C 5.004969 8.031980 9.053625 4.526537 6.159419 26 C 5.296487 2.385181 3.637599 2.367629 3.051639 27 C 6.462642 3.637813 2.355941 2.660137 3.700757 28 C 7.629510 4.091290 1.350661 4.048568 4.723082 29 C 7.870203 3.629765 2.359167 4.964605 5.198977 30 C 6.949156 2.353056 3.619814 4.814550 4.756885 31 C 5.629550 1.365159 4.077063 3.698505 3.719789 32 H 8.027265 6.974971 6.926272 4.822291 3.134966 33 H 6.834227 3.487683 5.114986 4.329734 2.141411 34 H 4.171682 4.804671 5.761154 0.976873 3.225080 35 H 2.850716 2.301527 6.250258 3.368306 4.143199 36 H 2.459744 7.270028 10.664904 6.093960 6.880999 37 H 4.444961 8.776952 11.442807 6.641129 7.347285 38 H 6.795219 10.860132 12.770589 8.049745 8.859054 39 H 7.147558 9.796049 9.841069 5.847512 7.510366 40 H 4.949019 7.412182 8.042912 3.672445 5.656392 41 H 6.609668 4.527416 2.593636 2.263346 3.810844 42 H 8.902209 4.517782 2.599725 6.007958 6.167884 43 H 7.381827 2.560591 4.520201 5.782592 5.483574 44 H 4.183070 2.320774 6.166973 3.372938 2.077497 45 H 3.521034 3.845879 6.800976 2.744154 2.045584 46 H 4.238845 4.669908 5.501153 2.641715 5.218599 47 H 3.477775 4.411657 6.603641 3.959653 5.995473 48 H 4.625014 3.491314 4.912393 3.377613 5.304835 6 7 8 9 10 6 N 0.000000 7 N 2.271343 0.000000 8 N 4.468988 6.476873 0.000000 9 N 9.230583 11.328526 7.657120 0.000000 10 C 1.324796 1.363697 5.769627 10.007112 0.000000 11 C 2.214858 1.323894 5.714474 11.406040 2.093785 12 C 2.446600 3.619063 3.404881 10.103943 3.487295 13 C 3.325033 4.453331 3.003917 10.071578 4.325823 14 C 4.635189 5.943755 2.489704 10.087459 5.763974 15 C 5.777937 6.997093 3.190423 10.402103 6.835021 16 C 4.730869 6.467844 1.305189 8.920207 6.009754 17 C 6.054905 8.076614 2.313579 7.780585 7.372874 18 C 5.271026 7.410865 1.386161 6.881958 6.580252 19 C 8.294349 10.450286 6.510283 1.163846 9.155433 20 C 5.661792 7.912256 2.472442 5.408126 6.887313 21 C 6.579936 8.841495 3.746639 4.842786 7.758776 22 C 7.307954 9.567122 4.894334 3.517670 8.379001 23 C 7.235172 9.456378 5.109739 2.596439 8.215098 24 C 6.405513 8.588567 4.266016 3.520296 7.390400 25 C 5.568151 7.779715 2.881824 4.845957 6.687050 26 C 4.073098 4.437739 4.467289 11.419691 4.716322 27 C 4.457677 4.559585 5.233768 11.603132 4.855195 28 C 5.551678 5.152601 6.584088 12.924528 5.716922 29 C 6.245257 5.614678 7.255922 14.010662 6.392642 30 C 5.978165 5.511760 6.729666 13.870158 6.287489 31 C 4.960353 4.942899 5.399850 12.640578 5.498556 32 H 2.103185 2.154506 6.385917 9.708827 1.081367 33 H 3.243967 2.149307 6.215392 12.352852 3.152973 34 H 3.226561 5.025642 1.977799 8.214670 4.371568 35 H 5.113179 6.179352 3.329352 10.980580 6.180285 36 H 6.922388 8.961759 3.356447 7.733570 8.222846 37 H 6.947325 9.161516 4.086834 5.645181 8.149027 38 H 8.139341 10.377358 5.852505 3.498069 9.177532 39 H 6.662511 8.735061 4.904292 3.503264 7.529287 40 H 5.152641 7.262640 2.533628 5.658762 6.251342 41 H 4.244973 4.615431 4.985281 10.805787 4.652885 42 H 7.194383 6.344193 8.328702 15.014609 7.221568 43 H 6.771264 6.179523 7.484657 14.776502 7.053217 44 H 3.274379 3.973029 4.115285 11.034068 4.132452 45 H 2.526454 4.194862 2.789734 9.278624 3.756095 46 H 5.678296 7.026566 3.017202 9.684308 6.719491 47 H 6.671205 7.982521 3.476710 10.566729 7.790089 48 H 6.132370 7.020115 4.200164 11.371276 7.050464 11 12 13 14 15 11 C 0.000000 12 C 2.540232 0.000000 13 C 3.420661 1.563302 0.000000 14 C 4.841096 2.561538 1.576865 0.000000 15 C 5.952217 3.944130 2.581078 1.542949 0.000000 16 C 5.491375 2.991016 2.543157 1.510720 2.493599 17 C 7.257004 4.823710 4.854538 3.934733 4.695965 18 C 6.722795 4.423734 4.310756 3.690202 4.370777 19 C 10.442066 9.025051 8.986333 8.955028 9.299953 20 C 7.439907 5.407458 5.326731 4.955314 5.504088 21 C 8.433185 6.458442 6.578283 6.173336 6.797881 22 C 9.315649 7.540921 7.647676 7.373732 7.915693 23 C 9.320161 7.732206 7.683341 7.574849 7.967959 24 C 8.429034 6.878596 6.644245 6.623934 6.902192 25 C 7.448888 5.675994 5.385411 5.258912 5.589923 26 C 3.363904 2.532812 1.531959 2.554432 3.019391 27 C 3.789638 3.605150 2.546290 3.643029 3.688603 28 C 4.461775 4.747797 3.822900 4.791421 4.681216 29 C 4.772947 5.108270 4.368357 5.147552 5.120871 30 C 4.436109 4.416046 3.863280 4.443459 4.660239 31 C 3.735087 3.127906 2.571985 3.144259 3.637688 32 H 3.137275 4.473872 5.250774 6.665490 7.684117 33 H 1.080610 2.877588 3.627315 4.924659 5.982581 34 H 4.392538 2.663320 1.936259 2.510075 3.118080 35 H 4.956745 2.754652 2.175591 1.092838 2.158890 36 H 8.172387 5.780997 5.912869 4.970502 5.694237 37 H 8.674904 6.613039 6.870425 6.340459 7.075220 38 H 10.152700 8.403701 8.610196 8.305065 8.893735 39 H 8.676217 7.330901 6.981577 7.097492 7.242975 40 H 6.897673 5.182593 4.664975 4.633480 4.819849 41 H 4.067876 3.846617 2.740212 3.885883 3.844112 42 H 5.604598 6.155980 5.451834 6.197915 6.083753 43 H 5.079035 5.093554 4.710063 5.115207 5.369949 44 H 2.736164 1.090830 2.193569 2.832221 4.250321 45 H 3.309758 1.090315 2.185086 2.740537 4.196308 46 H 6.131527 4.249481 2.803089 2.177358 1.091987 47 H 6.901881 4.735824 3.531872 2.179071 1.093223 48 H 5.943672 4.267482 2.847884 2.182748 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447036 0.000000 18 C 2.240247 1.373113 0.000000 19 C 7.765667 6.630691 5.718124 0.000000 20 C 3.609633 2.541934 1.473937 4.244285 0.000000 21 C 4.741074 3.037368 2.510094 3.727755 1.406333 22 C 5.999311 4.417924 3.784713 2.459281 2.431131 23 C 6.349571 5.223253 4.285543 1.432595 2.811692 24 C 5.560128 4.956732 3.775357 2.460242 2.430850 25 C 4.173436 3.774161 2.495142 3.729664 1.405579 26 C 3.890355 6.287708 5.802694 10.362286 6.815659 27 C 4.904150 7.287063 6.609817 10.610393 7.433475 28 C 6.159062 8.578943 7.963149 11.951714 8.815380 29 C 6.608863 9.034537 8.606407 12.998143 9.609488 30 C 5.899549 8.256834 8.010639 12.807127 9.148644 31 C 4.555645 6.893571 6.654464 11.557530 7.814902 32 H 6.791418 7.967818 7.087323 8.950009 7.184206 33 H 5.778677 7.677798 7.276555 11.359531 8.140342 34 H 2.478541 4.245587 3.230446 7.153142 3.835274 35 H 2.122655 4.276976 4.346355 9.834468 5.719772 36 H 3.505558 1.079724 2.214772 6.623673 2.943592 37 H 4.848825 2.748882 2.735060 4.592087 2.164970 38 H 6.887378 5.080404 4.657895 2.679537 3.413873 39 H 6.199811 5.895403 4.644179 2.681605 3.413408 40 H 3.793020 4.045267 2.695298 4.602280 2.154089 41 H 4.926790 7.193321 6.340490 9.856274 6.978354 42 H 7.672516 10.100233 9.682317 14.017484 10.679799 43 H 6.540289 8.810490 8.705952 13.695238 9.918837 44 H 3.406238 5.177430 5.046256 9.938943 6.170210 45 H 2.570217 3.958182 3.573367 8.186062 4.523111 46 H 2.783798 4.830490 4.222777 8.619515 5.120708 47 H 2.697311 4.495827 4.406512 9.456143 5.593739 48 H 3.447788 5.727749 5.428307 10.284664 6.555174 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405873 0.000000 24 C 2.793285 2.430055 1.404758 0.000000 25 C 2.418607 2.794250 2.418904 1.389055 0.000000 26 C 8.094169 9.139822 9.097763 7.982868 6.767598 27 C 8.770969 9.684454 9.443752 8.216199 7.125598 28 C 10.156003 11.071095 10.807805 9.559108 8.491259 29 C 10.913502 11.928137 11.791653 10.597757 9.448733 30 C 10.387074 11.500745 11.526628 10.427165 9.190221 31 C 9.028396 10.164534 10.249885 9.201661 7.934251 32 H 7.963558 8.417239 8.150591 7.381560 6.868266 33 H 9.160726 10.126953 10.188197 9.280031 8.220907 34 H 5.168292 6.059237 5.901085 4.774829 3.586766 35 H 6.826770 8.099223 8.430906 7.567610 6.189193 36 H 2.937041 4.260864 5.288452 5.297794 4.298957 37 H 1.084714 2.134923 3.395392 3.877754 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878595 39 H 3.877727 3.412385 2.159483 1.084448 2.150218 40 H 3.400150 3.877587 3.400696 2.144641 1.083352 41 H 8.333397 9.132577 8.760462 7.481206 6.491835 42 H 11.990673 12.994851 12.830178 11.615985 10.488166 43 H 11.110522 12.276473 12.385990 11.332819 10.063173 44 H 7.143574 8.304268 8.616807 7.830257 6.590027 45 H 5.473252 6.576468 6.874549 6.144703 4.949819 46 H 6.480168 7.469223 7.350863 6.189321 4.957609 47 H 6.793603 7.951164 8.109804 7.141543 5.828168 48 H 7.863159 8.969210 8.974426 7.858598 6.573463 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436368 1.389055 0.000000 30 C 2.452695 2.794378 2.387534 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399825 1.387930 32 H 5.686849 5.690780 6.528242 7.293256 7.291159 33 H 3.209575 3.724615 4.143217 4.150220 3.683036 34 H 3.211591 3.627059 5.015219 5.901879 5.659178 35 H 2.776776 4.057088 5.015493 5.073899 4.119342 36 H 7.340594 8.362159 9.648543 10.072934 9.250387 37 H 8.396406 9.213115 10.584186 11.228064 10.577902 38 H 10.118581 10.708673 12.097400 12.924812 12.451193 39 H 8.203761 8.253483 9.544204 10.675606 10.646143 40 H 5.946467 6.188497 7.532277 8.539339 8.372946 41 H 2.151419 1.081712 2.148678 3.409573 3.875959 42 H 3.920027 3.411530 2.150089 1.083791 2.168383 43 H 3.418645 3.877874 3.385906 2.168460 1.084089 44 H 2.748232 4.000357 4.939974 4.997932 4.061651 45 H 3.475608 4.511041 5.737331 6.159201 5.448917 46 H 3.342243 3.676468 4.757279 5.462516 5.243506 47 H 4.029439 4.751231 5.664114 5.986224 5.430671 48 H 2.689099 3.217426 3.954308 4.262805 3.872735 31 32 33 34 35 31 C 0.000000 32 H 6.537269 0.000000 33 H 3.176690 4.167150 0.000000 34 H 4.454877 5.000497 4.977530 0.000000 35 H 2.847374 7.156214 4.838379 3.509081 0.000000 36 H 7.889855 8.768039 8.598231 5.286212 5.220386 37 H 9.197351 8.419235 9.337994 5.699130 6.841244 38 H 11.099387 9.173250 10.967505 7.083016 8.968301 39 H 9.496118 7.433145 9.551826 5.052103 8.103914 40 H 7.175202 6.500174 7.631657 2.796068 5.646952 41 H 3.373220 5.347110 4.268992 3.188166 4.539324 42 H 3.394468 8.080014 4.915006 6.954996 6.080838 43 H 2.138120 8.077681 4.186825 6.579303 4.588961 44 H 2.815791 5.169683 2.699940 3.650067 2.582218 45 H 4.117475 4.606405 3.800375 2.563546 3.028904 46 H 4.265677 7.462461 6.313070 2.698765 3.066426 47 H 4.451067 8.635506 6.902471 3.929118 2.519448 48 H 3.087652 7.944137 5.814516 3.787525 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315970 0.000000 38 H 4.720354 2.459247 0.000000 39 H 6.311707 4.962159 4.307513 0.000000 40 H 4.771432 4.303621 4.961941 2.474077 0.000000 41 H 8.269850 8.885853 10.178552 7.416342 5.509540 42 H 11.134543 12.310679 13.996789 11.653273 9.558806 43 H 9.754481 11.217995 13.195438 11.604613 9.288221 44 H 6.068574 7.158392 9.114136 8.340389 6.141714 45 H 4.863729 5.577718 7.397254 6.710359 4.629196 46 H 5.840913 6.915077 8.493786 6.413874 4.080078 47 H 5.385901 6.979607 8.879372 7.559772 5.174385 48 H 6.722311 8.141164 9.957326 8.124316 5.738841 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529404 0.000000 44 H 4.487188 5.997906 4.538218 0.000000 45 H 4.592272 7.218002 6.095220 1.771956 0.000000 46 H 3.522206 6.416211 6.075529 4.788782 4.429495 47 H 4.923167 6.899499 6.007719 4.935616 4.840407 48 H 3.581867 5.158405 4.566033 4.439061 4.755977 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773695 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275632 0.0713018 0.0647601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3145144048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3691. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 3640 145. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3691. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3128 1488. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000031 -0.000000186 2 9 0.000000131 0.000000559 0.000000285 3 9 0.000000213 0.000000686 0.000000227 4 8 0.000000015 0.000000112 0.000000050 5 7 0.000000168 -0.000000010 0.000000452 6 7 0.000000071 -0.000000128 0.000000402 7 7 0.000000310 -0.000000012 0.000000695 8 7 -0.000000118 -0.000000105 -0.000000255 9 7 -0.000000435 -0.000001203 -0.000000451 10 6 0.000000204 -0.000000162 0.000000588 11 6 0.000000290 0.000000005 0.000000517 12 6 0.000000163 0.000000105 0.000000250 13 6 0.000000088 0.000000164 0.000000066 14 6 0.000000033 0.000000257 -0.000000087 15 6 -0.000000014 0.000000385 -0.000000259 16 6 -0.000000050 0.000000078 -0.000000178 17 6 -0.000000184 -0.000000209 -0.000000249 18 6 -0.000000199 -0.000000254 -0.000000226 19 6 -0.000000734 -0.000000800 -0.000000726 20 6 -0.000000216 -0.000000455 -0.000000312 21 6 -0.000000268 -0.000000642 -0.000000253 22 6 -0.000000190 -0.000000873 -0.000000426 23 6 -0.000000284 -0.000000869 -0.000000326 24 6 -0.000000356 -0.000000660 -0.000000214 25 6 -0.000000194 -0.000000489 -0.000000325 26 6 0.000000125 0.000000427 0.000000189 27 6 0.000000143 0.000000471 0.000000171 28 6 0.000000286 0.000000641 0.000000125 29 6 0.000000270 0.000000784 0.000000321 30 6 0.000000304 0.000000732 0.000000291 31 6 0.000000411 0.000000512 0.000000102 32 1 0.000000180 -0.000000312 0.000000625 33 1 0.000000328 0.000000241 0.000000593 34 1 -0.000000016 -0.000000004 -0.000000069 35 1 0.000000075 0.000000330 -0.000000017 36 1 -0.000000207 -0.000000312 -0.000000318 37 1 -0.000000287 -0.000000624 -0.000000306 38 1 -0.000000411 -0.000000933 -0.000000435 39 1 -0.000000376 -0.000000618 -0.000000417 40 1 -0.000000227 -0.000000316 -0.000000324 41 1 0.000000129 0.000000340 0.000000090 42 1 0.000000368 0.000000914 0.000000343 43 1 0.000000368 0.000000835 0.000000359 44 1 0.000000174 0.000000169 0.000000331 45 1 0.000000062 -0.000000060 0.000000205 46 1 -0.000000068 0.000000319 -0.000000324 47 1 -0.000000055 0.000000420 -0.000000382 48 1 0.000000038 0.000000534 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001203 RMS 0.000000385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000347 RMS 0.000000050 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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 23 26 Trust test= 0.00D+00 RLast= 5.00D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 -1 1 -1 0 0 Eigenvalues --- -0.19230 0.00000 0.00229 0.00269 0.00379 Eigenvalues --- 0.00739 0.00860 0.01052 0.01378 0.01567 Eigenvalues --- 0.01634 0.01745 0.01854 0.02011 0.02025 Eigenvalues --- 0.02079 0.02086 0.02101 0.02120 0.02137 Eigenvalues --- 0.02140 0.02159 0.02162 0.02164 0.02188 Eigenvalues --- 0.02194 0.02216 0.02225 0.02261 0.02390 Eigenvalues --- 0.02413 0.02429 0.02996 0.03594 0.04207 Eigenvalues --- 0.04504 0.04735 0.05093 0.05506 0.05557 Eigenvalues --- 0.05636 0.05870 0.06421 0.06547 0.06890 Eigenvalues --- 0.07586 0.08100 0.09009 0.09660 0.11666 Eigenvalues --- 0.13494 0.15514 0.15685 0.15945 0.15980 Eigenvalues --- 0.15988 0.16001 0.16003 0.16011 0.16025 Eigenvalues --- 0.16137 0.16184 0.16229 0.17158 0.17945 Eigenvalues --- 0.18450 0.19187 0.20567 0.20980 0.21672 Eigenvalues --- 0.22071 0.22517 0.22910 0.23076 0.23626 Eigenvalues --- 0.23974 0.24098 0.24664 0.24950 0.24996 Eigenvalues --- 0.25056 0.25438 0.25685 0.26036 0.27029 Eigenvalues --- 0.27499 0.28426 0.28673 0.29381 0.30917 Eigenvalues --- 0.31914 0.32030 0.33978 0.34328 0.34508 Eigenvalues --- 0.34576 0.34712 0.34865 0.35221 0.35341 Eigenvalues --- 0.35394 0.35406 0.35464 0.35483 0.35615 Eigenvalues --- 0.35682 0.35879 0.35965 0.36445 0.37165 Eigenvalues --- 0.38094 0.39665 0.41040 0.41779 0.42711 Eigenvalues --- 0.43420 0.43867 0.44719 0.44964 0.45336 Eigenvalues --- 0.46127 0.46671 0.47027 0.47453 0.47705 Eigenvalues --- 0.48420 0.48974 0.49706 0.50118 0.51553 Eigenvalues --- 0.51671 0.52782 0.56698 0.57776 0.63489 Eigenvalues --- 0.67687 1.22469 3.88704 Eigenvalue 2 is 5.63D-08 Eigenvector: D17 D18 D19 D12 D13 1 -0.39313 -0.38572 -0.37392 0.26220 0.20197 D9 D14 D15 D74 D16 1 -0.19987 -0.18938 -0.18198 -0.17077 -0.17018 Use linear search instead of GDIIS. RFO step: Lambda=-1.92303520D-01 EMin=-1.92303517D-01 I= 1 Eig= -1.92D-01 Dot1= -1.01D-08 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.01D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 1.22D-08. 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)= 0.03868726 RMS(Int)= 0.00035480 Iteration 2 RMS(Cart)= 0.00078929 RMS(Int)= 0.00004893 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00004893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 -0.00135 -0.00135 3.31445 R2 3.26469 0.00000 0.00000 0.00326 0.00326 3.26795 R3 2.57978 0.00000 0.00000 0.01299 0.01299 2.59277 R4 2.55238 0.00000 0.00000 -0.00923 -0.00923 2.54315 R5 2.66759 0.00000 0.00000 -0.00183 -0.00183 2.66576 R6 1.84602 0.00000 0.00000 -0.00271 -0.00271 1.84331 R7 2.57286 0.00000 0.00000 0.00554 0.00552 2.57838 R8 2.55539 0.00000 0.00000 0.01241 0.01234 2.56773 R9 2.74449 0.00000 0.00000 -0.00443 -0.00443 2.74005 R10 2.50350 0.00000 0.00000 0.00181 0.00186 2.50537 R11 2.57701 0.00000 0.00000 -0.01333 -0.01328 2.56373 R12 2.50180 0.00000 0.00000 -0.01230 -0.01232 2.48948 R13 2.46645 0.00000 0.00000 0.00441 0.00441 2.47086 R14 2.61946 0.00000 0.00000 0.00415 0.00415 2.62362 R15 2.19935 0.00000 0.00000 0.00139 0.00139 2.20074 R16 2.04349 0.00000 0.00000 -0.00118 -0.00118 2.04230 R17 2.04206 0.00000 0.00000 -0.00221 -0.00221 2.03985 R18 2.95421 0.00000 0.00000 0.00573 0.00573 2.95994 R19 2.06137 0.00000 0.00000 0.00212 0.00212 2.06349 R20 2.06040 0.00000 0.00000 0.00571 0.00571 2.06611 R21 2.97984 0.00000 0.00000 -0.01486 -0.01486 2.96498 R22 2.89498 0.00000 0.00000 0.00031 0.00031 2.89530 R23 2.91575 0.00000 0.00000 -0.00069 -0.00069 2.91506 R24 2.85485 0.00000 0.00000 0.00185 0.00185 2.85669 R25 2.06517 0.00000 0.00000 0.00146 0.00146 2.06663 R26 2.06356 0.00000 0.00000 0.00139 0.00139 2.06495 R27 2.06589 0.00000 0.00000 -0.00101 -0.00101 2.06488 R28 2.06424 0.00000 0.00000 0.00072 0.00072 2.06496 R29 2.59481 0.00000 0.00000 -0.00490 -0.00489 2.58991 R30 2.04038 0.00000 0.00000 -0.00230 -0.00230 2.03809 R31 2.78534 0.00000 0.00000 0.00303 0.00303 2.78837 R32 2.70721 0.00000 0.00000 0.00335 0.00335 2.71056 R33 2.65758 0.00000 0.00000 0.00291 0.00291 2.66049 R34 2.65616 0.00000 0.00000 -0.00082 -0.00082 2.65533 R35 2.62265 0.00000 0.00000 0.00150 0.00150 2.62415 R36 2.04981 0.00000 0.00000 0.00020 0.00020 2.05002 R37 2.65672 0.00000 0.00000 0.00435 0.00435 2.66107 R38 2.04917 0.00000 0.00000 -0.00009 -0.00009 2.04908 R39 2.65461 0.00000 0.00000 0.00069 0.00069 2.65530 R40 2.62493 0.00000 0.00000 0.00312 0.00312 2.62805 R41 2.04931 0.00000 0.00000 0.00006 0.00006 2.04937 R42 2.04724 0.00000 0.00000 0.00043 0.00043 2.04767 R43 2.64450 0.00000 0.00000 0.00593 0.00593 2.65043 R44 2.64415 0.00000 0.00000 0.00140 0.00139 2.64554 R45 2.62551 0.00000 0.00000 0.00564 0.00564 2.63115 R46 2.04414 0.00000 0.00000 0.00249 0.00249 2.04663 R47 2.62493 0.00000 0.00000 -0.00191 -0.00191 2.62303 R48 2.63513 0.00000 0.00000 -0.00129 -0.00129 2.63384 R49 2.04807 0.00000 0.00000 -0.00132 -0.00132 2.04674 R50 2.62281 0.00000 0.00000 -0.00265 -0.00265 2.62016 R51 2.04863 0.00000 0.00000 -0.00179 -0.00179 2.04684 A1 1.55836 0.00000 0.00000 -0.00480 -0.00480 1.55355 A2 1.86590 0.00000 0.00000 0.00041 0.00041 1.86631 A3 1.90946 0.00000 0.00000 0.00777 0.00752 1.91698 A4 2.10776 0.00000 0.00000 -0.00747 -0.00738 2.10038 A5 2.26568 0.00000 0.00000 -0.00059 -0.00050 2.26518 A6 1.78603 0.00000 0.00000 -0.01533 -0.01551 1.77052 A7 1.78614 0.00000 0.00000 0.00714 0.00693 1.79308 A8 1.96620 0.00000 0.00000 0.00122 0.00120 1.96741 A9 2.01240 0.00000 0.00000 0.01066 0.01055 2.02295 A10 2.12135 0.00000 0.00000 -0.01591 -0.01590 2.10545 A11 2.14941 0.00000 0.00000 0.00515 0.00515 2.15456 A12 1.93075 0.00000 0.00000 -0.01037 -0.01085 1.91990 A13 2.14578 0.00000 0.00000 0.00115 0.00102 2.14681 A14 2.20662 0.00000 0.00000 0.00890 0.00876 2.21538 A15 1.97696 0.00000 0.00000 -0.01230 -0.01231 1.96465 A16 1.89751 0.00000 0.00000 0.00110 0.00106 1.89856 A17 1.85447 0.00000 0.00000 0.00397 0.00401 1.85848 A18 1.92343 0.00000 0.00000 -0.00092 -0.00096 1.92247 A19 1.91237 0.00000 0.00000 0.01002 0.01004 1.92241 A20 1.89650 0.00000 0.00000 -0.00144 -0.00145 1.89505 A21 1.91916 0.00000 0.00000 0.00613 0.00611 1.92527 A22 1.92330 0.00000 0.00000 -0.00064 -0.00069 1.92261 A23 1.86787 0.00000 0.00000 -0.00283 -0.00282 1.86505 A24 1.90798 0.00000 0.00000 0.00721 0.00719 1.91517 A25 1.91678 0.00000 0.00000 -0.00664 -0.00663 1.91015 A26 1.92853 0.00000 0.00000 -0.00347 -0.00346 1.92507 A27 1.94855 0.00000 0.00000 -0.00709 -0.00707 1.94148 A28 1.93540 0.00000 0.00000 0.00960 0.00957 1.94496 A29 1.88110 0.00000 0.00000 0.00137 0.00134 1.88244 A30 1.91088 0.00000 0.00000 -0.00669 -0.00666 1.90422 A31 1.89861 0.00000 0.00000 0.00088 0.00088 1.89949 A32 1.88774 0.00000 0.00000 0.00223 0.00220 1.88994 A33 1.92468 0.00000 0.00000 0.00217 0.00217 1.92685 A34 1.92577 0.00000 0.00000 -0.00570 -0.00571 1.92006 A35 1.93175 0.00000 0.00000 -0.00328 -0.00328 1.92846 A36 1.89658 0.00000 0.00000 0.00270 0.00270 1.89928 A37 1.89516 0.00000 0.00000 0.00099 0.00099 1.89615 A38 1.88900 0.00000 0.00000 0.00335 0.00333 1.89233 A39 1.97968 0.00000 0.00000 0.00191 0.00189 1.98157 A40 2.13662 0.00000 0.00000 0.00301 0.00300 2.13963 A41 2.16654 0.00000 0.00000 -0.00516 -0.00517 2.16137 A42 1.93152 0.00000 0.00000 0.00865 0.00865 1.94017 A43 2.10514 0.00000 0.00000 -0.00573 -0.00573 2.09941 A44 2.24625 0.00000 0.00000 -0.00289 -0.00289 2.24336 A45 1.98894 0.00000 0.00000 -0.00696 -0.00696 1.98198 A46 2.08761 0.00000 0.00000 -0.00554 -0.00554 2.08206 A47 2.20655 0.00000 0.00000 0.01246 0.01246 2.21901 A48 2.11611 0.00000 0.00000 0.00402 0.00402 2.12013 A49 2.09603 0.00000 0.00000 -0.00042 -0.00042 2.09561 A50 2.07104 0.00000 0.00000 -0.00360 -0.00360 2.06744 A51 2.11066 0.00000 0.00000 0.00198 0.00197 2.11263 A52 2.09714 0.00000 0.00000 -0.00300 -0.00300 2.09414 A53 2.07523 0.00000 0.00000 0.00107 0.00107 2.07630 A54 2.09274 0.00000 0.00000 0.00109 0.00109 2.09383 A55 2.09960 0.00000 0.00000 0.00254 0.00254 2.10214 A56 2.09081 0.00000 0.00000 -0.00364 -0.00364 2.08717 A57 2.09589 0.00000 0.00000 0.00182 0.00182 2.09771 A58 2.09861 0.00000 0.00000 0.00167 0.00167 2.10028 A59 2.08868 0.00000 0.00000 -0.00349 -0.00349 2.08520 A60 2.09351 0.00000 0.00000 0.00133 0.00133 2.09484 A61 2.09084 0.00000 0.00000 -0.00220 -0.00220 2.08864 A62 2.09884 0.00000 0.00000 0.00087 0.00086 2.09970 A63 2.10969 0.00000 0.00000 0.00267 0.00267 2.11236 A64 2.08233 0.00000 0.00000 -0.00142 -0.00142 2.08090 A65 2.09115 0.00000 0.00000 -0.00123 -0.00123 2.08991 A66 2.10372 0.00000 0.00000 0.00177 0.00177 2.10549 A67 2.13994 0.00000 0.00000 0.00039 0.00039 2.14033 A68 2.03944 0.00000 0.00000 -0.00218 -0.00218 2.03725 A69 2.09438 0.00000 0.00000 0.00098 0.00098 2.09536 A70 2.08922 0.00000 0.00000 0.00038 0.00039 2.08960 A71 2.09959 0.00000 0.00000 -0.00137 -0.00137 2.09822 A72 2.06974 0.00000 0.00000 0.00012 0.00012 2.06985 A73 2.07474 0.00000 0.00000 0.00457 0.00457 2.07931 A74 2.13871 0.00000 0.00000 -0.00469 -0.00469 2.13402 A75 2.06173 0.00000 0.00000 0.00499 0.00499 2.06671 A76 2.09953 0.00000 0.00000 -0.00426 -0.00426 2.09526 A77 2.12193 0.00000 0.00000 -0.00073 -0.00073 2.12120 A78 2.08041 0.00000 0.00000 -0.00068 -0.00068 2.07973 A79 2.12164 0.00000 0.00000 0.00239 0.00239 2.12403 A80 2.08114 0.00000 0.00000 -0.00171 -0.00171 2.07942 A81 2.08158 0.00000 0.00000 -0.00315 -0.00315 2.07843 A82 2.04989 0.00000 0.00000 0.00157 0.00157 2.05146 A83 2.15172 0.00000 0.00000 0.00158 0.00157 2.15329 A84 3.14030 0.00000 0.00000 0.00106 0.00106 3.14136 A85 3.14337 0.00000 0.00000 0.00019 0.00019 3.14356 D1 0.00044 0.00000 0.00000 -0.00826 -0.00824 -0.00780 D2 3.11518 0.00000 0.00000 -0.01784 -0.01786 3.09733 D3 0.00640 0.00000 0.00000 0.00551 0.00551 0.01191 D4 -3.11204 0.00000 0.00000 0.00450 0.00451 -3.10753 D5 1.23327 0.00000 0.00000 0.00767 0.00767 1.24094 D6 -0.87111 0.00000 0.00000 -0.00482 -0.00481 -0.87593 D7 -2.96875 0.00000 0.00000 0.00144 0.00143 -2.96731 D8 0.00131 0.00000 0.00000 0.03075 0.03077 0.03208 D9 3.11986 0.00000 0.00000 0.01913 0.01912 3.13898 D10 -0.00255 0.00000 0.00000 -0.04876 -0.04878 -0.05133 D11 -3.13552 0.00000 0.00000 -0.01008 -0.01024 3.13742 D12 -3.11836 0.00000 0.00000 -0.03566 -0.03559 3.12923 D13 0.03185 0.00000 0.00000 0.00302 0.00294 0.03479 D14 -1.56239 0.00000 0.00000 -0.01278 -0.01277 -1.57516 D15 2.57637 0.00000 0.00000 -0.00401 -0.00402 2.57235 D16 0.53802 0.00000 0.00000 -0.00497 -0.00497 0.53305 D17 1.55090 0.00000 0.00000 -0.02696 -0.02695 1.52395 D18 -0.59353 0.00000 0.00000 -0.01819 -0.01820 -0.61172 D19 -2.63187 0.00000 0.00000 -0.01915 -0.01915 -2.65102 D20 0.00030 0.00000 0.00000 -0.00404 -0.00405 -0.00374 D21 3.13420 0.00000 0.00000 -0.01845 -0.01847 3.11573 D22 -0.00177 0.00000 0.00000 -0.02397 -0.02419 -0.02596 D23 -3.13553 0.00000 0.00000 -0.00919 -0.00921 3.13845 D24 0.00252 0.00000 0.00000 0.04263 0.04248 0.04501 D25 3.13512 0.00000 0.00000 0.00223 0.00200 3.13712 D26 -0.00718 0.00000 0.00000 0.00868 0.00870 0.00153 D27 -3.12139 0.00000 0.00000 0.01831 0.01831 -3.10308 D28 0.01242 0.00000 0.00000 -0.00444 -0.00444 0.00798 D29 3.14060 0.00000 0.00000 -0.00703 -0.00701 3.13359 D30 0.90992 0.00000 0.00000 -0.00236 -0.00240 0.90752 D31 3.02352 0.00000 0.00000 0.00528 0.00528 3.02881 D32 -1.14109 0.00000 0.00000 0.00140 0.00138 -1.13971 D33 3.03994 0.00000 0.00000 -0.01027 -0.01029 3.02966 D34 -1.12964 0.00000 0.00000 -0.00263 -0.00260 -1.13224 D35 0.98894 0.00000 0.00000 -0.00651 -0.00651 0.98243 D36 -1.15726 0.00000 0.00000 -0.00636 -0.00637 -1.16363 D37 0.95634 0.00000 0.00000 0.00128 0.00131 0.95766 D38 3.07492 0.00000 0.00000 -0.00260 -0.00259 3.07233 D39 -1.05217 0.00000 0.00000 0.00368 0.00368 -1.04848 D40 1.08381 0.00000 0.00000 -0.00307 -0.00309 1.08072 D41 -3.13622 0.00000 0.00000 0.00592 0.00592 -3.13029 D42 3.11993 0.00000 0.00000 -0.00812 -0.00811 3.11182 D43 -1.02728 0.00000 0.00000 -0.01486 -0.01488 -1.04216 D44 1.03588 0.00000 0.00000 -0.00587 -0.00587 1.03001 D45 1.00849 0.00000 0.00000 -0.00234 -0.00232 1.00616 D46 -3.13872 0.00000 0.00000 -0.00908 -0.00909 3.13537 D47 -1.07556 0.00000 0.00000 -0.00009 -0.00008 -1.07565 D48 -0.01456 0.00000 0.00000 -0.00055 -0.00055 -0.01512 D49 -3.14129 0.00000 0.00000 0.00084 0.00083 -3.14046 D50 2.06814 0.00000 0.00000 0.00147 0.00147 2.06960 D51 -1.05859 0.00000 0.00000 0.00286 0.00286 -1.05574 D52 -2.10885 0.00000 0.00000 0.00392 0.00393 -2.10492 D53 1.04761 0.00000 0.00000 0.00531 0.00532 1.05293 D54 1.00684 0.00000 0.00000 0.00151 0.00153 1.00837 D55 3.10218 0.00000 0.00000 0.00261 0.00261 3.10479 D56 -1.09058 0.00000 0.00000 0.00099 0.00100 -1.08958 D57 -1.14313 0.00000 0.00000 -0.00117 -0.00118 -1.14431 D58 0.95220 0.00000 0.00000 -0.00008 -0.00009 0.95211 D59 3.04263 0.00000 0.00000 -0.00169 -0.00170 3.04093 D60 3.08050 0.00000 0.00000 -0.00053 -0.00053 3.07997 D61 -1.10735 0.00000 0.00000 0.00056 0.00056 -1.10679 D62 0.98308 0.00000 0.00000 -0.00106 -0.00105 0.98203 D63 2.35671 0.00000 0.00000 0.01324 0.01325 2.36997 D64 -0.81464 0.00000 0.00000 0.00274 0.00276 -0.81188 D65 -1.76873 0.00000 0.00000 0.00614 0.00612 -1.76261 D66 1.34310 0.00000 0.00000 -0.00436 -0.00437 1.33873 D67 0.29759 0.00000 0.00000 0.00471 0.00470 0.30228 D68 -2.87376 0.00000 0.00000 -0.00579 -0.00579 -2.87956 D69 -0.01183 0.00000 0.00000 -0.00194 -0.00194 -0.01376 D70 -3.13892 0.00000 0.00000 0.00104 0.00105 -3.13787 D71 3.10424 0.00000 0.00000 -0.00085 -0.00085 3.10338 D72 -0.02286 0.00000 0.00000 0.00213 0.00213 -0.02073 D73 2.87684 0.00000 0.00000 0.00963 0.00963 2.88647 D74 -0.26773 0.00000 0.00000 0.00926 0.00926 -0.25846 D75 -0.27999 0.00000 0.00000 0.00650 0.00649 -0.27349 D76 2.85863 0.00000 0.00000 0.00613 0.00612 2.86476 D77 3.12798 0.00000 0.00000 -0.00237 -0.00237 3.12561 D78 -0.03263 0.00000 0.00000 0.00050 0.00050 -0.03213 D79 -0.01068 0.00000 0.00000 -0.00201 -0.00201 -0.01269 D80 3.11190 0.00000 0.00000 0.00086 0.00086 3.11276 D81 -3.13100 0.00000 0.00000 -0.00064 -0.00064 -3.13164 D82 0.00275 0.00000 0.00000 0.00227 0.00227 0.00502 D83 0.00770 0.00000 0.00000 -0.00098 -0.00098 0.00671 D84 3.14144 0.00000 0.00000 0.00193 0.00193 -3.13982 D85 0.00612 0.00000 0.00000 0.00332 0.00332 0.00944 D86 3.13836 0.00000 0.00000 0.00199 0.00199 3.14035 D87 -3.11669 0.00000 0.00000 0.00053 0.00053 -3.11616 D88 0.01555 0.00000 0.00000 -0.00080 -0.00081 0.01475 D89 3.14034 0.00000 0.00000 -0.00156 -0.00156 3.13878 D90 0.00157 0.00000 0.00000 -0.00162 -0.00162 -0.00005 D91 0.00805 0.00000 0.00000 -0.00027 -0.00027 0.00778 D92 -3.13072 0.00000 0.00000 -0.00033 -0.00033 -3.13106 D93 3.13992 0.00000 0.00000 -0.00139 -0.00139 3.13853 D94 0.00126 0.00000 0.00000 -0.00120 -0.00120 0.00006 D95 -0.00450 0.00000 0.00000 -0.00132 -0.00132 -0.00582 D96 3.14002 0.00000 0.00000 -0.00114 -0.00114 3.13889 D97 -0.00020 0.00000 0.00000 0.00263 0.00263 0.00243 D98 -3.13391 0.00000 0.00000 -0.00029 -0.00029 -3.13421 D99 3.13844 0.00000 0.00000 0.00243 0.00244 3.14088 D100 0.00473 0.00000 0.00000 -0.00049 -0.00049 0.00425 D101 -3.12830 0.00000 0.00000 -0.00034 -0.00034 -3.12864 D102 0.01063 0.00000 0.00000 0.00038 0.00038 0.01101 D103 -0.00074 0.00000 0.00000 -0.00163 -0.00163 -0.00237 D104 3.13818 0.00000 0.00000 -0.00091 -0.00091 3.13728 D105 -0.01162 0.00000 0.00000 -0.00154 -0.00154 -0.01316 D106 3.12816 0.00000 0.00000 0.00049 0.00049 3.12865 D107 -3.13886 0.00000 0.00000 -0.00023 -0.00023 -3.13909 D108 0.00092 0.00000 0.00000 0.00179 0.00179 0.00271 D109 -3.14119 0.00000 0.00000 0.00070 0.00070 -3.14049 D110 0.00012 0.00000 0.00000 -0.00036 -0.00036 -0.00024 D111 0.00309 0.00000 0.00000 -0.00003 -0.00003 0.00306 D112 -3.13880 0.00000 0.00000 -0.00109 -0.00108 -3.13988 D113 -3.14150 0.00000 0.00000 0.00120 0.00120 -3.14030 D114 -0.00062 0.00000 0.00000 -0.00066 -0.00066 -0.00128 D115 0.00039 0.00000 0.00000 0.00226 0.00226 0.00265 D116 3.14126 0.00000 0.00000 0.00041 0.00041 -3.14152 D117 -0.00023 0.00000 0.00000 -0.00209 -0.00209 -0.00232 D118 -3.14088 0.00000 0.00000 -0.00148 -0.00149 3.14082 D119 -3.14109 0.00000 0.00000 -0.00020 -0.00020 -3.14130 D120 0.00144 0.00000 0.00000 0.00040 0.00040 0.00184 D121 3.13937 0.00000 0.00000 0.00206 0.00206 3.14144 D122 -0.00044 0.00000 0.00000 0.00008 0.00007 -0.00037 D123 -0.00314 0.00000 0.00000 0.00148 0.00148 -0.00166 D124 3.14023 0.00000 0.00000 -0.00051 -0.00051 3.13972 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.188576 0.000006 NO RMS Displacement 0.038538 0.000004 NO Predicted change in Energy=-1.502103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991408 7.977176 6.704216 2 9 0 -2.018163 10.818555 2.786134 3 9 0 2.367080 9.340249 -0.087589 4 8 0 1.102982 8.458588 4.472173 5 7 0 1.126145 11.258597 5.060164 6 7 0 2.128489 10.995582 5.947731 7 7 0 2.706734 12.686867 4.542350 8 7 0 -0.491916 7.395245 6.527267 9 7 0 3.767097 4.125037 11.990775 10 6 0 3.041386 11.885931 5.584972 11 6 0 1.511038 12.245515 4.209195 12 6 0 -0.103719 10.491398 5.095689 13 6 0 -0.046851 9.221822 4.180076 14 6 0 -1.338442 8.356843 4.393064 15 6 0 -1.338349 7.117058 3.475188 16 6 0 -1.472173 7.908241 5.830458 17 6 0 -2.207199 7.253395 8.064998 18 6 0 -0.882017 7.019111 7.805502 19 6 0 2.982414 4.618908 11.286067 20 6 0 0.110058 6.412787 8.714009 21 6 0 -0.134813 6.292837 10.095222 22 6 0 0.797263 5.703635 10.939258 23 6 0 2.014793 5.225210 10.418014 24 6 0 2.274554 5.349773 9.042742 25 6 0 1.330262 5.935403 8.206435 26 6 0 0.067427 9.654494 2.714763 27 6 0 1.184474 9.292574 1.947720 28 6 0 1.283206 9.705373 0.621646 29 6 0 0.303831 10.476096 0.010515 30 6 0 -0.811554 10.847026 0.759454 31 6 0 -0.906420 10.434427 2.079768 32 1 0 3.978343 11.962471 6.118126 33 1 0 0.879531 12.618306 3.417097 34 1 0 0.958289 8.049976 5.346003 35 1 0 -2.203210 8.979001 4.145920 36 1 0 -2.767191 7.026828 8.958451 37 1 0 -1.057053 6.677273 10.517742 38 1 0 0.599062 5.617342 12.001819 39 1 0 3.212240 4.984701 8.638310 40 1 0 1.532440 6.022914 7.145486 41 1 0 1.969421 8.692933 2.391839 42 1 0 0.417441 10.777205 -1.023657 43 1 0 -1.606973 11.448190 0.336247 44 1 0 -0.929972 11.137488 4.791984 45 1 0 -0.256100 10.197629 6.137740 46 1 0 -0.449628 6.508047 3.657738 47 1 0 -2.226795 6.510315 3.666217 48 1 0 -1.345415 7.418637 2.424919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.936801 0.000000 3 F 8.757852 5.447387 0.000000 4 O 4.688049 4.260718 4.813180 0.000000 5 N 5.515874 3.905319 5.631992 2.861175 0.000000 6 N 5.991359 5.217447 6.262758 3.108903 1.364421 7 N 7.702186 5.375828 5.722897 4.522753 2.192339 8 N 2.572434 5.295712 7.464129 2.810304 4.438018 9 N 9.405535 12.767060 13.230471 9.077806 10.290563 10 C 7.275004 5.879780 6.254049 4.091750 2.082575 11 C 6.686992 4.064058 5.256969 3.817916 1.358786 12 C 4.153001 3.017643 5.856309 2.444835 1.449973 13 C 4.073186 2.894598 4.904493 1.410661 2.509766 14 C 2.866683 3.017329 5.896968 2.444823 3.865150 15 C 3.728141 3.825967 5.600550 2.958678 5.073285 16 C 1.753933 4.246874 7.198179 2.962978 4.309233 17 C 1.729327 6.372794 9.578291 5.031717 6.015135 18 C 2.565200 6.396926 8.845632 4.138043 5.435332 19 C 8.243657 11.648616 12.330034 8.043915 9.289406 20 C 4.013187 7.686339 9.546324 4.812938 6.153445 21 C 4.743001 8.800676 10.919516 6.151528 7.183355 22 C 6.120343 10.028083 11.716682 7.036080 8.095030 23 C 6.813785 10.285710 11.288284 6.829287 8.117759 24 C 6.332638 9.353081 9.964707 5.650434 7.217615 25 C 5.010223 8.027252 9.025453 4.512519 6.186847 26 C 5.299585 2.389522 3.638726 2.364541 3.032315 27 C 6.464713 3.645331 2.354424 2.659894 3.681841 28 C 7.632605 4.101612 1.345775 4.051360 4.705063 29 C 7.868217 3.634969 2.357280 4.961389 5.175661 30 C 6.951834 2.358845 3.618228 4.811899 4.734995 31 C 5.636557 1.372035 4.075594 3.696653 3.700451 32 H 8.050063 6.954767 6.926984 4.822247 3.122460 33 H 6.879638 3.468984 5.024070 4.297252 2.146928 34 H 4.177337 4.803876 5.759637 0.975438 3.225698 35 H 2.858284 2.295043 6.240244 3.362763 4.137270 36 H 2.456626 7.282564 10.655679 6.095479 6.947127 37 H 4.469279 8.823361 11.458148 6.662412 7.452519 38 H 6.820915 10.900978 12.772616 8.063633 8.960365 39 H 7.154081 9.779515 9.789096 5.820099 7.517758 40 H 4.947632 7.389783 8.001169 3.641914 5.650311 41 H 6.612014 4.535919 2.593206 2.265706 3.796538 42 H 8.898339 4.521989 2.596566 6.004173 6.143849 43 H 7.383470 2.562707 4.518423 5.778188 5.460886 44 H 4.230096 2.304194 6.157179 3.378119 2.077067 45 H 3.568363 3.837143 6.809617 2.765046 2.048761 46 H 4.230841 4.669098 5.475645 2.622691 5.197844 47 H 3.459155 4.402159 6.572919 3.941160 5.977581 48 H 4.618836 3.484610 4.877285 3.356693 5.272420 6 7 8 9 10 6 N 0.000000 7 N 2.273743 0.000000 8 N 4.490524 6.494037 0.000000 9 N 9.295580 11.397734 7.660507 0.000000 10 C 1.325782 1.356668 5.791236 10.089225 0.000000 11 C 2.228472 1.317374 5.736759 11.471049 2.089026 12 C 2.441911 3.609005 3.433115 10.151650 3.475026 13 C 3.317067 4.440721 3.007287 10.076232 4.313747 14 C 4.625964 5.927465 2.489197 10.084638 5.749609 15 C 5.759807 6.965939 3.179470 10.369812 6.809950 16 C 4.744490 6.477480 1.307521 8.928163 6.021170 17 C 6.106142 8.128862 2.308015 7.803241 7.426881 18 C 5.322291 7.459943 1.388359 6.892492 6.633987 19 C 8.359963 10.518825 6.513462 1.164581 9.236644 20 C 5.720871 7.969287 2.471727 5.417097 6.952616 21 C 6.666335 8.932659 3.751417 4.849473 7.855781 22 C 7.395418 9.660850 4.897876 3.523858 8.480876 23 C 7.300243 9.522527 5.111805 2.598948 8.293214 24 C 6.440154 8.618193 4.262033 3.523998 7.434081 25 C 5.598599 7.804002 2.875947 4.851476 6.723749 26 C 4.061844 4.416028 4.466796 11.415203 4.697004 27 C 4.448762 4.535483 5.232819 11.586041 4.837688 28 C 5.544937 5.127150 6.585144 12.906083 5.699179 29 C 6.232959 5.585605 7.252098 13.994885 6.368392 30 C 5.965245 5.483947 6.729386 13.866931 6.261797 31 C 4.948405 4.918606 5.402657 12.644297 5.475262 32 H 2.094247 2.150536 6.403919 9.795816 1.080741 33 H 3.255340 2.146990 6.231725 12.408933 3.147963 34 H 3.226149 5.020326 1.981704 8.212646 4.371608 35 H 5.106539 6.165467 3.332811 10.988507 6.166596 36 H 6.984491 9.027837 3.350114 7.766100 8.290405 37 H 7.048437 9.272897 4.093745 5.652978 8.261933 38 H 8.241152 10.491146 5.858488 3.501935 9.297101 39 H 6.674160 8.738179 4.897754 3.505127 7.548446 40 H 5.149496 7.250072 2.522598 5.663256 6.251967 41 H 4.239323 4.595632 4.984369 10.781321 4.641168 42 H 7.181617 6.314120 8.323524 14.994898 7.196411 43 H 6.756278 6.150910 7.483211 14.776239 7.024811 44 H 3.272625 3.960875 4.148190 11.093220 4.118335 45 H 2.521725 4.185685 2.839137 9.344545 3.745575 46 H 5.659392 6.994496 3.003848 9.638413 6.695001 47 H 6.655180 7.953434 3.460999 10.531599 7.767406 48 H 6.105141 6.975505 4.190259 11.335395 7.013321 11 12 13 14 15 11 C 0.000000 12 C 2.543666 0.000000 13 C 3.401556 1.566334 0.000000 14 C 4.824429 2.564088 1.569000 0.000000 15 C 5.912600 3.941637 2.568047 1.542583 0.000000 16 C 5.508174 3.014175 2.545741 1.511697 2.488208 17 C 7.322142 4.870943 4.861525 3.931340 4.673312 18 C 6.780519 4.472764 4.323558 3.693587 4.355394 19 C 10.507721 9.073651 8.992129 8.952957 9.269282 20 C 7.501787 5.456465 5.335902 4.954600 5.480796 21 C 8.531619 6.528722 6.601185 6.182511 6.778842 22 C 9.412726 7.608005 7.666597 7.379255 7.891195 23 C 9.385514 7.781258 7.689939 7.573066 7.938860 24 C 8.455613 6.904471 6.635300 6.611785 6.868335 25 C 7.471821 5.700011 5.376668 5.246632 5.559001 26 C 3.321254 2.529527 1.532125 2.545007 2.998838 27 C 3.733734 3.606428 2.550408 3.635987 3.664787 28 C 4.401674 4.749575 3.829530 4.786979 4.659896 29 C 4.713502 5.101503 4.368229 5.137610 5.097436 30 C 4.387587 4.407997 3.863511 4.436412 4.643854 31 C 3.695754 3.121435 2.573046 3.139162 3.624734 32 H 3.132368 4.457877 5.241124 6.651661 7.663574 33 H 1.079441 2.882393 3.602281 4.902243 5.931787 34 H 4.381827 2.674146 1.934662 2.505440 3.105613 35 H 4.946691 2.756314 2.170257 1.093611 2.159791 36 H 8.251871 5.832517 5.920399 4.965181 5.667090 37 H 8.797623 6.697391 6.903712 6.357028 7.061877 38 H 10.270802 8.482037 8.636501 8.315764 8.871649 39 H 8.673555 7.339582 6.960655 7.078287 7.205042 40 H 6.880626 5.181315 4.639054 4.611399 4.786404 41 H 4.016682 3.852686 2.746428 3.880697 3.820781 42 H 5.543882 6.148145 5.451020 6.187257 6.059627 43 H 5.035617 5.082077 4.708048 5.107475 5.355727 44 H 2.743337 1.091953 2.196385 2.838656 4.250244 45 H 3.322032 1.093339 2.197369 2.757508 4.213118 46 H 6.088255 4.249051 2.792784 2.179160 1.092723 47 H 6.867221 4.732849 3.516885 2.174199 1.092687 48 H 5.885721 4.256369 2.831664 2.180338 1.092732 16 17 18 19 20 16 C 0.000000 17 C 2.441773 0.000000 18 C 2.244913 1.370523 0.000000 19 C 7.773463 6.651909 5.727926 0.000000 20 C 3.613129 2.549022 1.475542 4.252519 0.000000 21 C 4.752502 3.056021 2.515672 3.733263 1.407871 22 C 6.009198 4.437332 3.790895 2.464101 2.434519 23 C 6.356355 5.241701 4.293577 1.434367 2.818154 24 C 5.559000 4.966474 3.779073 2.463278 2.433744 25 C 4.170251 3.777663 2.495866 3.734555 1.405142 26 C 3.889386 6.290009 5.810535 10.359611 6.819196 27 C 4.904060 7.285793 6.614577 10.596248 7.431703 28 C 6.160643 8.578964 7.969441 11.936889 8.814972 29 C 6.604530 9.031378 8.609229 12.985359 9.607229 30 C 5.898132 8.260326 8.019021 12.805985 9.153512 31 C 4.557342 6.901737 6.667010 11.562839 7.824319 32 H 6.799092 8.014153 7.134925 9.034789 7.245774 33 H 5.791333 7.740359 7.328857 11.416356 8.194988 34 H 2.482323 4.248268 3.240145 7.152179 3.839706 35 H 2.125703 4.282161 4.356520 9.842907 5.727486 36 H 3.498329 1.078509 2.209804 6.653859 2.952179 37 H 4.863973 2.769603 2.739294 4.598313 2.164613 38 H 6.901009 5.103952 4.665579 2.681332 3.417829 39 H 6.194743 5.903048 4.647078 2.682768 3.415947 40 H 3.783048 4.042831 2.693999 4.606308 2.153006 41 H 4.927921 7.190351 6.343510 9.835198 6.973243 42 H 7.666844 10.095030 9.683280 14.001179 10.675428 43 H 6.537260 8.814203 8.713901 13.696720 9.924232 44 H 3.435177 5.237376 5.103393 9.998588 6.227900 45 H 2.610469 4.023633 3.643649 8.253204 4.593067 46 H 2.779721 4.802972 4.201439 8.575498 5.088044 47 H 2.684696 4.461147 4.381893 9.422070 5.563326 48 H 3.442888 5.707930 5.415259 10.251270 6.533206 21 22 23 24 25 21 C 0.000000 22 C 1.388640 0.000000 23 C 2.421741 1.408177 0.000000 24 C 2.793230 2.429893 1.405122 0.000000 25 C 2.416965 2.793945 2.421578 1.390705 0.000000 26 C 8.112510 9.153375 9.096750 7.965259 6.751655 27 C 8.781841 9.689075 9.432856 8.189828 7.103757 28 C 10.168817 11.077146 10.797033 9.532517 8.470178 29 C 10.926728 11.935548 11.781988 10.570907 9.425739 30 C 10.409380 11.518298 11.527395 10.409453 9.174363 31 C 9.055145 10.186928 10.256500 9.189957 7.923384 32 H 8.054819 8.516784 8.230143 7.428597 6.906440 33 H 9.254070 10.217747 10.244976 9.296534 8.234204 34 H 5.180491 6.067598 5.900915 4.763352 3.576570 35 H 6.847477 8.116668 8.439293 7.563103 6.183583 36 H 2.959798 4.287164 5.314464 5.314021 4.306490 37 H 1.084822 2.136383 3.399215 3.877820 3.404670 38 H 2.151738 1.084328 2.160208 3.411013 3.878242 39 H 3.877703 3.412234 2.158489 1.084480 2.152253 40 H 3.399049 3.877516 3.402711 2.145561 1.083581 41 H 8.338487 9.130620 8.743377 7.450122 6.466994 42 H 12.001834 12.999874 12.817489 11.586124 10.462833 43 H 11.134744 12.296508 12.388894 11.316360 10.047787 44 H 7.226842 8.384454 8.676340 7.863559 6.620333 45 H 5.560915 6.660340 6.942813 6.192330 4.996260 46 H 6.448769 7.431174 7.308924 6.145000 4.917984 47 H 6.764303 7.917878 8.076468 7.107463 5.796271 48 H 7.846434 8.945740 8.943807 7.821761 6.541036 26 27 28 29 30 26 C 0.000000 27 C 1.402545 0.000000 28 C 2.421125 1.392345 0.000000 29 C 2.836173 2.434958 1.388046 0.000000 30 C 2.453156 2.795071 2.389641 1.393766 0.000000 31 C 1.399962 2.386022 2.729854 2.397552 1.386530 32 H 5.674936 5.685625 6.524534 7.281089 7.273424 33 H 3.152296 3.648637 4.057423 4.065132 3.613900 34 H 3.208043 3.625402 5.016519 5.897611 5.656171 35 H 2.767724 4.050532 5.010312 5.062423 4.110277 36 H 7.343251 8.360599 9.647935 10.069469 9.254296 37 H 8.427027 9.236315 10.610321 11.255438 10.614674 38 H 10.140545 10.720772 12.111499 12.941640 12.479191 39 H 8.172222 8.211796 9.501201 10.632644 10.612923 40 H 5.913200 6.150490 7.495539 8.499889 8.339530 41 H 2.155565 1.083030 2.151630 3.409482 3.877966 42 H 3.919027 3.409039 2.146018 1.083090 2.166746 43 H 3.417353 3.877590 3.387034 2.168465 1.083141 44 H 2.740242 3.995551 4.933643 4.982185 4.044712 45 H 3.480867 4.522238 5.747962 6.159055 5.445751 46 H 3.325158 3.653497 4.737453 5.441999 5.230466 47 H 4.006816 4.725563 5.638964 5.957822 5.409181 48 H 2.660674 3.184289 3.923086 4.230534 3.848718 31 32 33 34 35 31 C 0.000000 32 H 6.519522 0.000000 33 H 3.122083 4.162729 0.000000 34 H 4.453206 5.002452 4.959488 0.000000 35 H 2.840584 7.141589 4.824834 3.506902 0.000000 36 H 7.898765 8.827812 8.675818 5.289216 5.223936 37 H 9.237873 8.523213 9.458615 5.717761 6.871080 38 H 11.131841 9.289675 11.081048 7.095536 8.992699 39 H 9.469812 7.458386 9.538056 5.031450 8.090927 40 H 7.146396 6.505094 7.604365 2.770698 5.629469 41 H 3.376485 5.348912 4.200901 3.187925 4.535359 42 H 3.391364 8.067834 4.829439 6.950026 6.068433 43 H 2.135030 8.055456 4.128379 6.574655 4.578865 44 H 2.801958 5.150807 2.712461 3.661310 2.587972 45 H 4.116567 4.587545 3.814608 2.591138 3.040335 46 H 4.256185 7.443868 6.257782 2.685146 3.069036 47 H 4.433831 8.616357 6.857031 3.916248 2.514971 48 H 3.067056 7.913824 5.742069 3.773377 2.476366 36 37 38 39 40 36 H 0.000000 37 H 2.340545 0.000000 38 H 4.751884 2.463464 0.000000 39 H 6.326640 4.962250 4.306058 0.000000 40 H 4.772998 4.301833 4.961820 2.475508 0.000000 41 H 8.266304 8.902399 10.182772 7.369801 5.469653 42 H 11.128778 12.336428 14.011431 11.606791 9.517426 43 H 9.758942 11.257304 13.226903 11.572629 9.255013 44 H 6.134520 7.259061 9.208239 8.355173 6.145023 45 H 4.931122 5.676165 7.489844 6.742169 4.652168 46 H 5.808424 6.888922 8.456760 6.366785 4.040832 47 H 5.344769 6.952666 8.846758 7.525444 5.145359 48 H 6.697910 8.131823 9.936935 8.080995 5.702091 41 42 43 44 45 41 H 0.000000 42 H 4.291672 0.000000 43 H 4.960594 2.529390 0.000000 44 H 4.488098 5.980553 4.517573 0.000000 45 H 4.609644 7.216313 6.086549 1.774400 0.000000 46 H 3.496859 6.394762 6.064385 4.790507 4.449817 47 H 4.898580 6.869734 5.987945 4.935567 4.856783 48 H 3.551487 5.126433 4.546236 4.427803 4.763868 46 47 48 46 H 0.000000 47 H 1.777189 0.000000 48 H 1.775233 1.772766 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2269297 0.0711322 0.0646282 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.6560960825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= -0.054216 -0.000286 0.001062 Rot= 0.999999 0.000007 -0.000755 0.001102 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. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3700. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3680 1041. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3700. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2208 1162. Error on total polarization charges = 0.00655 SCF Done: E(RB3LYP) = -1795.43401179 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001524359 -0.001179053 0.000604017 2 9 0.003528367 -0.001014164 -0.002854538 3 9 0.002469046 -0.000703526 -0.001931575 4 8 0.000958574 0.000919964 -0.000039681 5 7 -0.000438003 -0.002289808 -0.003138069 6 7 -0.003126636 0.006923083 -0.004990804 7 7 0.007321564 0.002149949 -0.005896237 8 7 -0.001898663 0.000452598 -0.001237342 9 7 -0.001223138 0.000771234 -0.001050441 10 6 0.004600696 -0.002530653 0.008212954 11 6 -0.007783390 -0.003194737 0.009198181 12 6 -0.000517282 -0.001938417 -0.000968040 13 6 0.000191021 0.001759177 -0.000017018 14 6 -0.001997483 -0.001201287 0.000401723 15 6 -0.000735493 -0.000183227 -0.000361143 16 6 0.003568817 0.000066150 0.000824356 17 6 -0.002364081 0.000136246 0.002216595 18 6 0.002077915 0.000867618 -0.003188548 19 6 0.000148773 -0.000122899 0.000123802 20 6 -0.000498963 -0.000191304 0.001485181 21 6 -0.000194168 -0.000100952 -0.000608895 22 6 0.001297387 -0.000264068 -0.000700813 23 6 -0.001247683 0.000533757 0.000099206 24 6 -0.000538128 0.000165316 0.000152675 25 6 0.001074096 -0.000258047 -0.000107326 26 6 0.001729907 0.000234949 -0.002371670 27 6 -0.001122926 0.000597980 0.000081990 28 6 -0.002996844 -0.000323130 0.005287987 29 6 0.000459258 0.000509779 -0.001428252 30 6 -0.000416372 0.000012543 0.000488304 31 6 -0.002688925 -0.000034527 0.003603342 32 1 0.001193247 0.000742446 -0.000605757 33 1 -0.000444540 0.000356176 -0.000340054 34 1 -0.000243520 -0.000591496 0.001088204 35 1 0.000281033 -0.000423569 0.000232328 36 1 -0.000499645 -0.000105420 0.001024708 37 1 0.000028058 -0.000102759 0.000215949 38 1 -0.000366877 0.000189349 -0.000016744 39 1 -0.000111403 0.000055363 -0.000276711 40 1 0.000055191 -0.000154519 0.000179826 41 1 -0.000742407 0.000517460 -0.000247468 42 1 -0.000160422 0.000287886 -0.000588844 43 1 -0.000332269 0.000341046 -0.000540593 44 1 0.000484207 -0.000711685 0.000221068 45 1 0.000533268 -0.000138617 -0.001980463 46 1 -0.000559595 0.000400620 0.000031119 47 1 -0.000095922 -0.000672584 -0.000495980 48 1 -0.000180006 -0.000560244 0.000209493 ------------------------------------------------------------------- Cartesian Forces: Max 0.009198181 RMS 0.002100169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008100933 RMS 0.001292882 Search for a local minimum. Step number 27 out of a maximum of 270 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 27 21 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 -1 1 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -1.00000. Iteration 1 RMS(Cart)= 0.03831684 RMS(Int)= 0.00035199 Iteration 2 RMS(Cart)= 0.00080674 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31445 0.00059 0.00135 0.00000 0.00135 3.31581 R2 3.26795 -0.00135 -0.00326 0.00000 -0.00326 3.26469 R3 2.59277 -0.00461 -0.01299 0.00000 -0.01299 2.57978 R4 2.54315 0.00320 0.00923 0.00000 0.00923 2.55238 R5 2.66576 0.00062 0.00183 0.00000 0.00183 2.66759 R6 1.84331 0.00126 0.00271 0.00000 0.00271 1.84602 R7 2.57838 -0.00084 -0.00552 0.00000 -0.00552 2.57286 R8 2.56773 -0.00458 -0.01234 0.00000 -0.01234 2.55539 R9 2.74005 0.00220 0.00443 0.00000 0.00443 2.74449 R10 2.50537 0.00078 -0.00186 0.00000 -0.00186 2.50350 R11 2.56373 0.00327 0.01328 0.00000 0.01328 2.57701 R12 2.48948 0.00810 0.01232 0.00000 0.01232 2.50180 R13 2.47086 -0.00295 -0.00441 0.00000 -0.00441 2.46645 R14 2.62362 -0.00032 -0.00415 0.00000 -0.00415 2.61946 R15 2.20074 -0.00179 -0.00139 0.00000 -0.00139 2.19935 R16 2.04230 0.00079 0.00118 0.00000 0.00118 2.04349 R17 2.03985 0.00063 0.00221 0.00000 0.00221 2.04206 R18 2.95994 -0.00075 -0.00573 0.00000 -0.00573 2.95421 R19 2.06349 -0.00085 -0.00212 0.00000 -0.00212 2.06137 R20 2.06611 -0.00192 -0.00571 0.00000 -0.00571 2.06040 R21 2.96498 0.00302 0.01486 0.00000 0.01486 2.97984 R22 2.89530 0.00058 -0.00031 0.00000 -0.00031 2.89498 R23 2.91506 0.00118 0.00069 0.00000 0.00069 2.91575 R24 2.85669 -0.00054 -0.00185 0.00000 -0.00185 2.85485 R25 2.06663 -0.00052 -0.00146 0.00000 -0.00146 2.06516 R26 2.06495 -0.00067 -0.00139 0.00000 -0.00139 2.06356 R27 2.06488 0.00036 0.00101 0.00000 0.00101 2.06589 R28 2.06496 -0.00035 -0.00072 0.00000 -0.00072 2.06424 R29 2.58991 0.00138 0.00489 0.00000 0.00489 2.59481 R30 2.03809 0.00113 0.00230 0.00000 0.00230 2.04038 R31 2.78837 -0.00159 -0.00303 0.00000 -0.00303 2.78534 R32 2.71056 -0.00156 -0.00335 0.00000 -0.00335 2.70721 R33 2.66049 -0.00119 -0.00291 0.00000 -0.00291 2.65758 R34 2.65533 0.00002 0.00082 0.00000 0.00082 2.65616 R35 2.62415 -0.00136 -0.00150 0.00000 -0.00150 2.62265 R36 2.05002 0.00002 -0.00020 0.00000 -0.00020 2.04981 R37 2.66107 -0.00163 -0.00435 0.00000 -0.00435 2.65672 R38 2.04908 0.00004 0.00009 0.00000 0.00009 2.04917 R39 2.65530 -0.00051 -0.00069 0.00000 -0.00069 2.65461 R40 2.62805 -0.00159 -0.00312 0.00000 -0.00312 2.62493 R41 2.04937 -0.00001 -0.00006 0.00000 -0.00006 2.04931 R42 2.04767 -0.00018 -0.00043 0.00000 -0.00043 2.04724 R43 2.65043 -0.00282 -0.00593 0.00000 -0.00593 2.64450 R44 2.64554 -0.00052 -0.00139 0.00000 -0.00139 2.64415 R45 2.63115 -0.00187 -0.00564 0.00000 -0.00564 2.62551 R46 2.04663 -0.00093 -0.00249 0.00000 -0.00249 2.04414 R47 2.62303 0.00088 0.00191 0.00000 0.00191 2.62493 R48 2.63384 0.00028 0.00129 0.00000 0.00129 2.63513 R49 2.04674 0.00063 0.00132 0.00000 0.00132 2.04807 R50 2.62016 0.00061 0.00265 0.00000 0.00265 2.62281 R51 2.04684 0.00064 0.00179 0.00000 0.00179 2.04863 A1 1.55355 0.00134 0.00480 0.00000 0.00480 1.55836 A2 1.86631 -0.00004 -0.00041 0.00000 -0.00041 1.86590 A3 1.91698 -0.00341 -0.00752 0.00000 -0.00752 1.90946 A4 2.10038 0.00236 0.00738 0.00000 0.00738 2.10776 A5 2.26518 0.00107 0.00050 0.00000 0.00050 2.26568 A6 1.77052 0.00674 0.01551 0.00000 0.01551 1.78603 A7 1.79308 -0.00180 -0.00693 0.00000 -0.00693 1.78614 A8 1.96741 -0.00049 -0.00120 0.00000 -0.00120 1.96620 A9 2.02295 -0.00468 -0.01055 0.00000 -0.01055 2.01240 A10 2.10545 0.00365 0.01590 0.00000 0.01590 2.12135 A11 2.15456 0.00106 -0.00515 0.00000 -0.00515 2.14941 A12 1.91990 0.00331 0.01085 0.00000 0.01085 1.93074 A13 2.14681 -0.00159 -0.00102 0.00000 -0.00102 2.14578 A14 2.21538 -0.00160 -0.00876 0.00000 -0.00876 2.20662 A15 1.96465 0.00362 0.01231 0.00000 0.01231 1.97696 A16 1.89856 -0.00081 -0.00106 0.00000 -0.00106 1.89750 A17 1.85848 -0.00108 -0.00401 0.00000 -0.00401 1.85447 A18 1.92247 -0.00087 0.00096 0.00000 0.00096 1.92343 A19 1.92241 -0.00158 -0.01004 0.00000 -0.01004 1.91237 A20 1.89505 0.00067 0.00145 0.00000 0.00145 1.89650 A21 1.92527 -0.00074 -0.00611 0.00000 -0.00611 1.91916 A22 1.92261 0.00052 0.00069 0.00000 0.00069 1.92330 A23 1.86505 0.00002 0.00282 0.00000 0.00282 1.86787 A24 1.91517 -0.00088 -0.00719 0.00000 -0.00719 1.90798 A25 1.91015 0.00079 0.00663 0.00000 0.00663 1.91678 A26 1.92507 0.00033 0.00346 0.00000 0.00346 1.92853 A27 1.94148 0.00198 0.00707 0.00000 0.00707 1.94855 A28 1.94496 -0.00210 -0.00957 0.00000 -0.00957 1.93540 A29 1.88244 0.00007 -0.00134 0.00000 -0.00134 1.88110 A30 1.90422 0.00051 0.00666 0.00000 0.00666 1.91088 A31 1.89949 -0.00081 -0.00088 0.00000 -0.00088 1.89861 A32 1.88994 0.00033 -0.00220 0.00000 -0.00220 1.88774 A33 1.92685 -0.00046 -0.00217 0.00000 -0.00217 1.92468 A34 1.92006 0.00102 0.00571 0.00000 0.00571 1.92576 A35 1.92846 0.00057 0.00328 0.00000 0.00328 1.93174 A36 1.89928 -0.00034 -0.00270 0.00000 -0.00270 1.89658 A37 1.89615 -0.00010 -0.00099 0.00000 -0.00099 1.89516 A38 1.89233 -0.00072 -0.00333 0.00000 -0.00333 1.88900 A39 1.98157 -0.00016 -0.00189 0.00000 -0.00189 1.97968 A40 2.13963 -0.00044 -0.00300 0.00000 -0.00300 2.13662 A41 2.16137 0.00060 0.00517 0.00000 0.00517 2.16654 A42 1.94017 -0.00263 -0.00865 0.00000 -0.00865 1.93152 A43 2.09941 0.00138 0.00573 0.00000 0.00573 2.10514 A44 2.24336 0.00125 0.00289 0.00000 0.00289 2.24625 A45 1.98198 0.00194 0.00696 0.00000 0.00696 1.98894 A46 2.08206 0.00081 0.00554 0.00000 0.00554 2.08761 A47 2.21901 -0.00275 -0.01246 0.00000 -0.01246 2.20655 A48 2.12013 -0.00130 -0.00402 0.00000 -0.00402 2.11611 A49 2.09561 0.00037 0.00042 0.00000 0.00042 2.09603 A50 2.06744 0.00093 0.00360 0.00000 0.00360 2.07104 A51 2.11263 -0.00046 -0.00197 0.00000 -0.00197 2.11066 A52 2.09414 0.00047 0.00300 0.00000 0.00300 2.09714 A53 2.07630 -0.00001 -0.00107 0.00000 -0.00107 2.07523 A54 2.09383 -0.00028 -0.00109 0.00000 -0.00109 2.09274 A55 2.10214 -0.00028 -0.00254 0.00000 -0.00254 2.09960 A56 2.08717 0.00056 0.00364 0.00000 0.00364 2.09081 A57 2.09771 -0.00056 -0.00182 0.00000 -0.00182 2.09589 A58 2.10028 -0.00040 -0.00167 0.00000 -0.00167 2.09861 A59 2.08520 0.00096 0.00349 0.00000 0.00349 2.08868 A60 2.09484 -0.00037 -0.00133 0.00000 -0.00133 2.09351 A61 2.08864 0.00049 0.00220 0.00000 0.00220 2.09084 A62 2.09970 -0.00012 -0.00087 0.00000 -0.00087 2.09884 A63 2.11236 -0.00079 -0.00267 0.00000 -0.00267 2.10969 A64 2.08090 0.00054 0.00142 0.00000 0.00142 2.08233 A65 2.08991 0.00025 0.00123 0.00000 0.00123 2.09115 A66 2.10549 -0.00072 -0.00178 0.00000 -0.00178 2.10372 A67 2.14033 0.00050 -0.00039 0.00000 -0.00039 2.13994 A68 2.03725 0.00022 0.00218 0.00000 0.00218 2.03944 A69 2.09536 0.00032 -0.00098 0.00000 -0.00098 2.09438 A70 2.08960 -0.00031 -0.00039 0.00000 -0.00039 2.08922 A71 2.09822 -0.00001 0.00137 0.00000 0.00137 2.09959 A72 2.06985 -0.00005 -0.00012 0.00000 -0.00012 2.06974 A73 2.07931 -0.00084 -0.00457 0.00000 -0.00457 2.07474 A74 2.13402 0.00089 0.00469 0.00000 0.00469 2.13871 A75 2.06671 -0.00116 -0.00499 0.00000 -0.00499 2.06173 A76 2.09526 0.00084 0.00426 0.00000 0.00426 2.09953 A77 2.12120 0.00032 0.00073 0.00000 0.00073 2.12193 A78 2.07973 -0.00045 0.00068 0.00000 0.00068 2.08041 A79 2.12403 -0.00010 -0.00239 0.00000 -0.00239 2.12164 A80 2.07942 0.00056 0.00171 0.00000 0.00171 2.08114 A81 2.07843 0.00068 0.00315 0.00000 0.00315 2.08158 A82 2.05146 -0.00086 -0.00157 0.00000 -0.00157 2.04989 A83 2.15329 0.00018 -0.00157 0.00000 -0.00157 2.15172 A84 3.14136 -0.00009 -0.00106 0.00000 -0.00106 3.14030 A85 3.14356 -0.00002 -0.00019 0.00000 -0.00019 3.14337 D1 -0.00780 0.00036 0.00824 0.00000 0.00824 0.00044 D2 3.09733 0.00053 0.01786 0.00000 0.01786 3.11518 D3 0.01191 -0.00030 -0.00551 0.00000 -0.00551 0.00640 D4 -3.10753 -0.00023 -0.00451 0.00000 -0.00451 -3.11204 D5 1.24094 -0.00054 -0.00767 0.00000 -0.00767 1.23327 D6 -0.87593 0.00070 0.00481 0.00000 0.00481 -0.87111 D7 -2.96731 0.00001 -0.00143 0.00000 -0.00143 -2.96875 D8 0.03208 -0.00174 -0.03077 0.00000 -0.03077 0.00131 D9 3.13898 -0.00105 -0.01912 0.00000 -0.01912 3.11986 D10 -0.05133 0.00306 0.04878 0.00000 0.04878 -0.00255 D11 3.13742 0.00052 0.01024 0.00000 0.01024 -3.13552 D12 3.12923 0.00225 0.03559 0.00000 0.03559 -3.11837 D13 0.03479 -0.00028 -0.00295 0.00000 -0.00295 0.03185 D14 -1.57516 0.00013 0.01278 0.00000 0.01278 -1.56238 D15 2.57235 -0.00060 0.00402 0.00000 0.00402 2.57637 D16 0.53305 -0.00040 0.00498 0.00000 0.00498 0.53802 D17 1.52395 0.00089 0.02696 0.00000 0.02696 1.55091 D18 -0.61172 0.00016 0.01820 0.00000 0.01820 -0.59352 D19 -2.65102 0.00036 0.01916 0.00000 0.01916 -2.63187 D20 -0.00374 0.00001 0.00405 0.00000 0.00405 0.00031 D21 3.11573 0.00120 0.01847 0.00000 0.01847 3.13420 D22 -0.02596 0.00184 0.02419 0.00000 0.02419 -0.00177 D23 3.13845 0.00057 0.00921 0.00000 0.00921 -3.13553 D24 0.04501 -0.00269 -0.04248 0.00000 -0.04248 0.00252 D25 3.13712 -0.00002 -0.00200 0.00000 -0.00200 3.13512 D26 0.00153 -0.00036 -0.00870 0.00000 -0.00870 -0.00718 D27 -3.10308 -0.00051 -0.01831 0.00000 -0.01831 -3.12139 D28 0.00798 0.00015 0.00444 0.00000 0.00444 0.01242 D29 3.13359 0.00020 0.00701 0.00000 0.00701 3.14060 D30 0.90752 -0.00023 0.00240 0.00000 0.00240 0.90992 D31 3.02881 -0.00064 -0.00528 0.00000 -0.00528 3.02353 D32 -1.13971 -0.00029 -0.00137 0.00000 -0.00137 -1.14108 D33 3.02966 0.00059 0.01029 0.00000 0.01029 3.03994 D34 -1.13224 0.00018 0.00261 0.00000 0.00261 -1.12963 D35 0.98243 0.00053 0.00651 0.00000 0.00651 0.98894 D36 -1.16363 -0.00014 0.00637 0.00000 0.00637 -1.15726 D37 0.95766 -0.00055 -0.00131 0.00000 -0.00131 0.95635 D38 3.07233 -0.00019 0.00259 0.00000 0.00259 3.07492 D39 -1.04848 -0.00055 -0.00368 0.00000 -0.00368 -1.05217 D40 1.08072 0.00002 0.00309 0.00000 0.00309 1.08381 D41 -3.13029 -0.00077 -0.00592 0.00000 -0.00592 -3.13622 D42 3.11182 0.00061 0.00811 0.00000 0.00811 3.11993 D43 -1.04216 0.00118 0.01488 0.00000 0.01488 -1.02728 D44 1.03001 0.00040 0.00587 0.00000 0.00587 1.03588 D45 1.00616 -0.00002 0.00232 0.00000 0.00232 1.00849 D46 3.13537 0.00055 0.00909 0.00000 0.00909 -3.13872 D47 -1.07565 -0.00023 0.00009 0.00000 0.00009 -1.07556 D48 -0.01512 0.00034 0.00055 0.00000 0.00055 -0.01456 D49 -3.14046 0.00030 -0.00083 0.00000 -0.00083 -3.14129 D50 2.06960 -0.00010 -0.00147 0.00000 -0.00147 2.06813 D51 -1.05574 -0.00015 -0.00286 0.00000 -0.00286 -1.05859 D52 -2.10492 -0.00047 -0.00393 0.00000 -0.00393 -2.10885 D53 1.05293 -0.00052 -0.00532 0.00000 -0.00532 1.04761 D54 1.00837 -0.00059 -0.00153 0.00000 -0.00153 1.00684 D55 3.10479 -0.00065 -0.00261 0.00000 -0.00261 3.10218 D56 -1.08958 -0.00053 -0.00100 0.00000 -0.00100 -1.09058 D57 -1.14431 0.00039 0.00118 0.00000 0.00118 -1.14313 D58 0.95211 0.00033 0.00009 0.00000 0.00009 0.95220 D59 3.04093 0.00045 0.00170 0.00000 0.00170 3.04263 D60 3.07997 0.00018 0.00053 0.00000 0.00053 3.08051 D61 -1.10679 0.00011 -0.00056 0.00000 -0.00056 -1.10734 D62 0.98203 0.00023 0.00105 0.00000 0.00105 0.98308 D63 2.36997 -0.00083 -0.01325 0.00000 -0.01325 2.35672 D64 -0.81188 -0.00067 -0.00276 0.00000 -0.00276 -0.81464 D65 -1.76261 0.00062 -0.00612 0.00000 -0.00612 -1.76873 D66 1.33873 0.00078 0.00437 0.00000 0.00437 1.34310 D67 0.30228 0.00012 -0.00470 0.00000 -0.00470 0.29759 D68 -2.87956 0.00029 0.00579 0.00000 0.00579 -2.87376 D69 -0.01376 0.00015 0.00194 0.00000 0.00194 -0.01182 D70 -3.13787 0.00005 -0.00105 0.00000 -0.00105 -3.13892 D71 3.10338 0.00007 0.00085 0.00000 0.00085 3.10424 D72 -0.02073 -0.00003 -0.00213 0.00000 -0.00213 -0.02286 D73 2.88647 -0.00002 -0.00963 0.00000 -0.00963 2.87685 D74 -0.25846 -0.00004 -0.00926 0.00000 -0.00926 -0.26772 D75 -0.27349 0.00009 -0.00649 0.00000 -0.00649 -0.27998 D76 2.86476 0.00007 -0.00612 0.00000 -0.00612 2.85864 D77 3.12561 0.00006 0.00237 0.00000 0.00237 3.12798 D78 -0.03213 0.00001 -0.00050 0.00000 -0.00050 -0.03263 D79 -0.01269 0.00008 0.00201 0.00000 0.00201 -0.01068 D80 3.11276 0.00002 -0.00086 0.00000 -0.00086 3.11190 D81 -3.13164 0.00002 0.00064 0.00000 0.00064 -3.13100 D82 0.00502 -0.00005 -0.00227 0.00000 -0.00227 0.00275 D83 0.00671 0.00000 0.00098 0.00000 0.00098 0.00769 D84 -3.13982 -0.00007 -0.00193 0.00000 -0.00193 3.14144 D85 0.00944 -0.00010 -0.00332 0.00000 -0.00332 0.00612 D86 3.14035 -0.00004 -0.00199 0.00000 -0.00199 3.13836 D87 -3.11616 -0.00006 -0.00053 0.00000 -0.00053 -3.11669 D88 0.01475 0.00000 0.00081 0.00000 0.00081 0.01555 D89 3.13878 0.00005 0.00156 0.00000 0.00156 3.14034 D90 -0.00005 0.00004 0.00162 0.00000 0.00162 0.00157 D91 0.00778 0.00000 0.00027 0.00000 0.00027 0.00805 D92 -3.13106 -0.00001 0.00033 0.00000 0.00033 -3.13072 D93 3.13853 0.00002 0.00139 0.00000 0.00139 3.13992 D94 0.00006 0.00002 0.00120 0.00000 0.00120 0.00126 D95 -0.00582 0.00004 0.00132 0.00000 0.00132 -0.00450 D96 3.13889 0.00003 0.00114 0.00000 0.00114 3.14002 D97 0.00243 -0.00006 -0.00263 0.00000 -0.00263 -0.00020 D98 -3.13421 0.00001 0.00029 0.00000 0.00029 -3.13391 D99 3.14088 -0.00005 -0.00244 0.00000 -0.00244 3.13844 D100 0.00425 0.00002 0.00049 0.00000 0.00049 0.00473 D101 -3.12864 0.00002 0.00034 0.00000 0.00034 -3.12830 D102 0.01101 -0.00001 -0.00038 0.00000 -0.00038 0.01063 D103 -0.00237 0.00007 0.00162 0.00000 0.00162 -0.00074 D104 3.13728 0.00003 0.00091 0.00000 0.00091 3.13818 D105 -0.01316 -0.00001 0.00154 0.00000 0.00154 -0.01162 D106 3.12865 -0.00003 -0.00049 0.00000 -0.00049 3.12816 D107 -3.13909 -0.00005 0.00023 0.00000 0.00023 -3.13886 D108 0.00271 -0.00007 -0.00179 0.00000 -0.00179 0.00092 D109 -3.14049 -0.00004 -0.00070 0.00000 -0.00070 -3.14119 D110 -0.00024 0.00000 0.00036 0.00000 0.00036 0.00012 D111 0.00306 0.00000 0.00003 0.00000 0.00003 0.00309 D112 -3.13988 0.00004 0.00108 0.00000 0.00108 -3.13880 D113 -3.14030 -0.00004 -0.00120 0.00000 -0.00120 -3.14150 D114 -0.00128 0.00003 0.00066 0.00000 0.00066 -0.00062 D115 0.00265 -0.00007 -0.00226 0.00000 -0.00226 0.00039 D116 -3.14152 -0.00001 -0.00041 0.00000 -0.00041 3.14126 D117 -0.00232 0.00008 0.00209 0.00000 0.00209 -0.00023 D118 3.14082 0.00006 0.00149 0.00000 0.00149 -3.14088 D119 -3.14130 0.00001 0.00020 0.00000 0.00020 -3.14109 D120 0.00184 0.00000 -0.00040 0.00000 -0.00040 0.00144 D121 3.14144 -0.00002 -0.00206 0.00000 -0.00206 3.13937 D122 -0.00037 0.00000 -0.00007 0.00000 -0.00007 -0.00044 D123 -0.00166 -0.00001 -0.00148 0.00000 -0.00148 -0.00314 D124 3.13972 0.00001 0.00051 0.00000 0.00051 3.14023 Item Value Threshold Converged? Maximum Force 0.008101 0.000002 NO RMS Force 0.001293 0.000001 NO Maximum Displacement 0.188593 0.000006 NO RMS Displacement 0.038537 0.000004 NO Predicted change in Energy=-1.915835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976852 7.971729 6.696928 2 9 0 -2.016898 10.811581 2.783797 3 9 0 2.367124 9.375153 -0.102698 4 8 0 1.104929 8.434485 4.445319 5 7 0 1.123580 11.229112 5.090320 6 7 0 2.132035 10.951821 5.961989 7 7 0 2.710035 12.671584 4.595486 8 7 0 -0.486138 7.370472 6.501435 9 7 0 3.756467 4.178475 12.018948 10 6 0 3.052633 11.841747 5.621968 11 6 0 1.492166 12.253323 4.287996 12 6 0 -0.101625 10.449354 5.099352 13 6 0 -0.045960 9.200645 4.160447 14 6 0 -1.344570 8.331302 4.371054 15 6 0 -1.359598 7.097173 3.445100 16 6 0 -1.466047 7.883998 5.808913 17 6 0 -2.189195 7.268031 8.064045 18 6 0 -0.867239 7.020394 7.787378 19 6 0 2.976412 4.663374 11.304159 20 6 0 0.121784 6.424047 8.703180 21 6 0 -0.119245 6.345739 10.086490 22 6 0 0.809605 5.768389 10.940905 23 6 0 2.014223 5.258753 10.425497 24 6 0 2.270070 5.339632 9.046605 25 6 0 1.331999 5.916354 8.199912 26 6 0 0.066136 9.652617 2.700976 27 6 0 1.181173 9.301659 1.931651 28 6 0 1.278876 9.730872 0.613866 29 6 0 0.301639 10.509756 0.007382 30 6 0 -0.815224 10.868091 0.761507 31 6 0 -0.909884 10.437944 2.077699 32 1 0 4.001831 11.898744 6.136875 33 1 0 0.851024 12.655890 3.516896 34 1 0 0.959390 8.016129 5.315994 35 1 0 -2.207893 8.958543 4.135389 36 1 0 -2.739766 7.060743 8.969422 37 1 0 -1.032807 6.754766 10.504469 38 1 0 0.614499 5.716123 12.006301 39 1 0 3.199263 4.948468 8.647080 40 1 0 1.528449 5.971143 7.135930 41 1 0 1.965351 8.698107 2.368564 42 1 0 0.415277 10.824698 -1.023394 43 1 0 -1.611391 11.473792 0.343784 44 1 0 -0.931401 11.097830 4.814993 45 1 0 -0.249457 10.125192 6.129813 46 1 0 -0.472637 6.483955 3.617441 47 1 0 -2.247832 6.489294 3.636565 48 1 0 -1.373673 7.401986 2.396234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929387 0.000000 3 F 8.761426 5.441951 0.000000 4 O 4.684529 4.261108 4.812738 0.000000 5 N 5.477707 3.918799 5.652522 2.868155 0.000000 6 N 5.960017 5.228214 6.270692 3.113232 1.361499 7 N 7.671073 5.393118 5.749519 4.533423 2.200551 8 N 2.569705 5.292002 7.468227 2.809134 4.412657 9 N 9.383510 12.752170 13.261600 9.083179 10.229832 10 C 7.244809 5.900560 6.271029 4.097254 2.092658 11 C 6.641319 4.081025 5.322368 3.841644 1.352253 12 C 4.117985 3.026760 5.857470 2.437874 1.452319 13 C 4.066214 2.893938 4.901819 1.411630 2.519358 14 C 2.864145 3.020462 5.905993 2.452796 3.873811 15 C 3.735605 3.829647 5.627124 2.977034 5.093707 16 C 1.754650 4.245645 7.201658 2.961814 4.290959 17 C 1.727601 6.361404 9.586225 5.030611 5.958833 18 C 2.558239 6.382056 8.846428 4.130188 5.380593 19 C 8.222721 11.633149 12.356717 8.047820 9.227876 20 C 4.002738 7.672256 9.554793 4.810179 6.094670 21 C 4.722170 8.767791 10.916910 6.138752 7.096031 22 C 6.099451 9.998065 11.721594 7.027654 8.009208 23 C 6.795094 10.270318 11.309827 6.831883 8.056212 24 C 6.322904 9.356446 10.000229 5.666348 7.186975 25 C 5.004970 8.031978 9.053624 4.526535 6.159416 26 C 5.296487 2.385181 3.637599 2.367629 3.051637 27 C 6.462642 3.637813 2.355941 2.660137 3.700755 28 C 7.629511 4.091291 1.350661 4.048568 4.723079 29 C 7.870203 3.629765 2.359167 4.964605 5.198973 30 C 6.949156 2.353056 3.619814 4.814550 4.756882 31 C 5.629550 1.365159 4.077063 3.698505 3.719786 32 H 8.027273 6.974966 6.926258 4.822291 3.134966 33 H 6.834222 3.487676 5.115003 4.329745 2.141412 34 H 4.171684 4.804671 5.761153 0.976872 3.225081 35 H 2.850716 2.301527 6.250258 3.368306 4.143198 36 H 2.459744 7.270027 10.664905 6.093961 6.881002 37 H 4.444961 8.776956 11.442812 6.641135 7.347298 38 H 6.795219 10.860134 12.770593 8.049750 8.859063 39 H 7.147559 9.796046 9.841067 5.847508 7.510359 40 H 4.949020 7.412178 8.042910 3.672440 5.656384 41 H 6.609669 4.527416 2.593636 2.263345 3.810843 42 H 8.902209 4.517782 2.599725 6.007958 6.167880 43 H 7.381826 2.560591 4.520201 5.782592 5.483570 44 H 4.183067 2.320775 6.166974 3.372938 2.077496 45 H 3.521037 3.845881 6.800974 2.744153 2.045585 46 H 4.238844 4.669909 5.501155 2.641715 5.218601 47 H 3.477773 4.411656 6.603642 3.959653 5.995474 48 H 4.625014 3.491315 4.912394 3.377613 5.304834 6 7 8 9 10 6 N 0.000000 7 N 2.271343 0.000000 8 N 4.468992 6.476878 0.000000 9 N 9.230587 11.328535 7.657120 0.000000 10 C 1.324796 1.363697 5.769633 10.007121 0.000000 11 C 2.214858 1.323894 5.714477 11.406045 2.093785 12 C 2.446600 3.619062 3.404880 10.103940 3.487295 13 C 3.325031 4.453333 3.003917 10.071578 4.325823 14 C 4.635189 5.943756 2.489704 10.087460 5.763975 15 C 5.777936 6.997096 3.190424 10.402105 6.835022 16 C 4.730873 6.467846 1.305189 8.920207 6.009758 17 C 6.054914 8.076617 2.313579 7.780585 7.372882 18 C 5.271034 7.410870 1.386161 6.881958 6.580261 19 C 8.294354 10.450295 6.510283 1.163846 9.155443 20 C 5.661799 7.912263 2.472443 5.408126 6.887323 21 C 6.579951 8.841508 3.746640 4.842786 7.758793 22 C 7.307967 9.567135 4.894335 3.517670 8.379018 23 C 7.235178 9.456386 5.109739 2.596439 8.215108 24 C 6.405511 8.588571 4.266015 3.520296 7.390402 25 C 5.568149 7.779717 2.881824 4.845957 6.687052 26 C 4.073091 4.437739 4.467289 11.419692 4.716318 27 C 4.457667 4.559587 5.233769 11.603133 4.855188 28 C 5.551667 5.152601 6.584089 12.924529 5.716913 29 C 6.245247 5.614674 7.255923 14.010663 6.392632 30 C 5.978157 5.511754 6.729666 13.870159 6.287480 31 C 4.960348 4.942895 5.399850 12.640578 5.498550 32 H 2.103185 2.154507 6.385924 9.708838 1.081367 33 H 3.243966 2.149307 6.215394 12.352856 3.152973 34 H 3.226561 5.025650 1.977800 8.214671 4.371572 35 H 5.113179 6.179351 3.329352 10.980580 6.180285 36 H 6.922398 8.961763 3.356447 7.733571 8.222855 37 H 6.947346 9.161532 4.086835 5.645181 8.149049 38 H 8.139358 10.377374 5.852506 3.498069 9.177553 39 H 6.662502 8.735060 4.904292 3.503264 7.529283 40 H 5.152630 7.262638 2.533627 5.658762 6.251336 41 H 4.244963 4.615437 4.985282 10.805789 4.652880 42 H 7.194373 6.344187 8.328702 15.014610 7.221556 43 H 6.771257 6.179514 7.484658 14.776502 7.053208 44 H 3.274380 3.973027 4.115282 11.034064 4.132451 45 H 2.526457 4.194861 2.789732 9.278619 3.756097 46 H 5.678295 7.026572 3.017202 9.684310 6.719493 47 H 6.671205 7.982524 3.476711 10.566732 7.790091 48 H 6.132366 7.020117 4.200164 11.371278 7.050462 11 12 13 14 15 11 C 0.000000 12 C 2.540231 0.000000 13 C 3.420664 1.563302 0.000000 14 C 4.841097 2.561538 1.576864 0.000000 15 C 5.952220 3.944131 2.581078 1.542949 0.000000 16 C 5.491376 2.991016 2.543157 1.510720 2.493599 17 C 7.257005 4.823710 4.854538 3.934733 4.695964 18 C 6.722798 4.423733 4.310756 3.690203 4.370777 19 C 10.442071 9.025049 8.986333 8.955028 9.299955 20 C 7.439910 5.407457 5.326731 4.955314 5.504089 21 C 8.433193 6.458445 6.578286 6.173337 6.797881 22 C 9.315657 7.540923 7.647678 7.373733 7.915693 23 C 9.320165 7.732204 7.683341 7.574849 7.967961 24 C 8.429035 6.878590 6.644242 6.623934 6.902195 25 C 7.448888 5.675988 5.385408 5.258912 5.589925 26 C 3.363907 2.532812 1.531959 2.554432 3.019392 27 C 3.789644 3.605150 2.546290 3.643029 3.688604 28 C 4.461780 4.747797 3.822900 4.791422 4.681218 29 C 4.772948 5.108270 4.368357 5.147552 5.120872 30 C 4.436107 4.416046 3.863281 4.443460 4.660240 31 C 3.735085 3.127906 2.571986 3.144259 3.637689 32 H 3.137276 4.473872 5.250773 6.665491 7.684117 33 H 1.080609 2.877586 3.627320 4.924660 5.982586 34 H 4.392545 2.663320 1.936259 2.510076 3.118081 35 H 4.956743 2.754652 2.175591 1.092838 2.158890 36 H 8.172387 5.780997 5.912869 4.970502 5.694237 37 H 8.674915 6.613046 6.870430 6.340461 7.075219 38 H 10.152710 8.403705 8.610199 8.305066 8.893735 39 H 8.676215 7.330893 6.981573 7.097492 7.242978 40 H 6.897669 5.182583 4.664970 4.633480 4.819853 41 H 4.067885 3.846616 2.740212 3.885883 3.844113 42 H 5.604598 6.155980 5.451834 6.197915 6.083754 43 H 5.079030 5.093554 4.710063 5.115207 5.369950 44 H 2.736160 1.090830 2.193570 2.832220 4.250320 45 H 3.309756 1.090315 2.185086 2.740538 4.196308 46 H 6.131534 4.249482 2.803090 2.177358 1.091987 47 H 6.901883 4.735824 3.531872 2.179071 1.093223 48 H 5.943675 4.267482 2.847884 2.182747 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447035 0.000000 18 C 2.240247 1.373113 0.000000 19 C 7.765667 6.630691 5.718124 0.000000 20 C 3.609633 2.541934 1.473937 4.244285 0.000000 21 C 4.741074 3.037367 2.510094 3.727755 1.406333 22 C 5.999312 4.417923 3.784713 2.459281 2.431131 23 C 6.349571 5.223254 4.285543 1.432595 2.811692 24 C 5.560128 4.956732 3.775357 2.460242 2.430850 25 C 4.173436 3.774162 2.495143 3.729664 1.405578 26 C 3.890355 6.287708 5.802694 10.362287 6.815659 27 C 4.904151 7.287063 6.609818 10.610394 7.433476 28 C 6.159062 8.578943 7.963150 11.951716 8.815381 29 C 6.608863 9.034537 8.606408 12.998144 9.609488 30 C 5.899550 8.256833 8.010639 12.807128 9.148644 31 C 4.555646 6.893571 6.654464 11.557530 7.814903 32 H 6.791423 7.967829 7.087333 8.950021 7.184218 33 H 5.778677 7.677794 7.276554 11.359535 8.140344 34 H 2.478542 4.245588 3.230448 7.153143 3.835275 35 H 2.122655 4.276976 4.346355 9.834468 5.719771 36 H 3.505557 1.079724 2.214773 6.623674 2.943593 37 H 4.848826 2.748880 2.735060 4.592087 2.164970 38 H 6.887378 5.080403 4.657895 2.679537 3.413874 39 H 6.199811 5.895403 4.644179 2.681606 3.413408 40 H 3.793020 4.045268 2.695298 4.602280 2.154089 41 H 4.926790 7.193322 6.340491 9.856275 6.978356 42 H 7.672517 10.100233 9.682318 14.017485 10.679799 43 H 6.540289 8.810489 8.705952 13.695238 9.918837 44 H 3.406235 5.177427 5.046253 9.938939 6.170207 45 H 2.570218 3.958183 3.573366 8.186057 4.523109 46 H 2.783798 4.830490 4.222777 8.619517 5.120709 47 H 2.697310 4.495826 4.406513 9.456146 5.593740 48 H 3.447788 5.727748 5.428307 10.284666 6.555175 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405874 0.000000 24 C 2.793285 2.430055 1.404758 0.000000 25 C 2.418606 2.794250 2.418904 1.389055 0.000000 26 C 8.094172 9.139824 9.097764 7.982867 6.767597 27 C 8.770972 9.684457 9.443754 8.216198 7.125597 28 C 10.156006 11.071098 10.807807 9.559107 8.491258 29 C 10.913505 11.928139 11.791654 10.597757 9.448732 30 C 10.387077 11.500747 11.526628 10.427164 9.190220 31 C 9.028398 10.164536 10.249885 9.201659 7.934249 32 H 7.963579 8.417260 8.150604 7.381563 6.868269 33 H 9.160731 10.126958 10.188200 9.280032 8.220907 34 H 5.168296 6.059240 5.901086 4.774827 3.586764 35 H 6.826771 8.099224 8.430906 7.567610 6.189192 36 H 2.937039 4.260863 5.288453 5.297796 4.298959 37 H 1.084714 2.134923 3.395392 3.877753 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878595 39 H 3.877727 3.412385 2.159483 1.084448 2.150218 40 H 3.400150 3.877587 3.400695 2.144641 1.083352 41 H 8.333400 9.132580 8.760463 7.481205 6.491834 42 H 11.990676 12.994853 12.830179 11.615984 10.488165 43 H 11.110524 12.276474 12.385990 11.332818 10.063172 44 H 7.143574 8.304267 8.616803 7.830250 6.590020 45 H 5.473254 6.576469 6.874546 6.144695 4.949811 46 H 6.480168 7.469223 7.350865 6.189324 4.957612 47 H 6.793602 7.951164 8.109806 7.141547 5.828172 48 H 7.863159 8.969210 8.974428 7.858600 6.573465 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436368 1.389055 0.000000 30 C 2.452695 2.794378 2.387534 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399825 1.387930 32 H 5.686843 5.690770 6.528229 7.293243 7.291148 33 H 3.209583 3.724630 4.143232 4.150229 3.683039 34 H 3.211591 3.627059 5.015219 5.901879 5.659178 35 H 2.776776 4.057088 5.015493 5.073899 4.119342 36 H 7.340593 8.362159 9.648544 10.072934 9.250386 37 H 8.396410 9.213120 10.584191 11.228068 10.577906 38 H 10.118584 10.708677 12.097404 12.924815 12.451196 39 H 8.203758 8.253480 9.544202 10.675604 10.646140 40 H 5.946463 6.188494 7.532275 8.539336 8.372943 41 H 2.151419 1.081712 2.148678 3.409573 3.875959 42 H 3.920027 3.411530 2.150089 1.083791 2.168383 43 H 3.418645 3.877874 3.385906 2.168460 1.084089 44 H 2.748234 4.000358 4.939976 4.997934 4.061653 45 H 3.475608 4.511040 5.737331 6.159201 5.448918 46 H 3.342245 3.676470 4.757282 5.462518 5.243508 47 H 4.029440 4.751232 5.664115 5.986224 5.430671 48 H 2.689099 3.217427 3.954309 4.262806 3.872736 31 32 33 34 35 31 C 0.000000 32 H 6.537262 0.000000 33 H 3.176692 4.167150 0.000000 34 H 4.454877 5.000499 4.977537 0.000000 35 H 2.847374 7.156214 4.838376 3.509082 0.000000 36 H 7.889854 8.768051 8.598226 5.286214 5.220385 37 H 9.197356 8.419261 9.338000 5.699136 6.841245 38 H 11.099390 9.173276 10.967511 7.083021 8.968302 39 H 9.496115 7.433141 9.551825 5.052099 8.103912 40 H 7.175198 6.500167 7.631654 2.796061 5.646951 41 H 3.373220 5.347102 4.269009 3.188165 4.539324 42 H 3.394468 8.080000 4.915015 6.954996 6.080838 43 H 2.138120 8.077670 4.186823 6.579303 4.588961 44 H 2.815793 5.169682 2.699934 3.650066 2.582216 45 H 4.117476 4.606407 3.800372 2.563545 3.028906 46 H 4.265679 7.462462 6.313079 2.698766 3.066426 47 H 4.451068 8.635507 6.902473 3.929119 2.519447 48 H 3.087653 7.944134 5.814522 3.787526 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315966 0.000000 38 H 4.720352 2.459247 0.000000 39 H 6.311709 4.962159 4.307513 0.000000 40 H 4.771434 4.303621 4.961941 2.474077 0.000000 41 H 8.269850 8.885858 10.178556 7.416340 5.509537 42 H 11.134543 12.310683 13.996792 11.653271 9.558803 43 H 9.754480 11.217998 13.195441 11.604610 9.288218 44 H 6.068570 7.158395 9.114137 8.340380 6.141705 45 H 4.863730 5.577725 7.397257 6.710348 4.629184 46 H 5.840912 6.915076 8.493786 6.413878 4.080084 47 H 5.385901 6.979604 8.879370 7.559778 5.174392 48 H 6.722311 8.141164 9.957326 8.124319 5.738845 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529404 0.000000 44 H 4.487189 5.997909 4.538220 0.000000 45 H 4.592270 7.218002 6.095222 1.771956 0.000000 46 H 3.522208 6.416213 6.075530 4.788782 4.429495 47 H 4.923169 6.899500 6.007719 4.935615 4.840408 48 H 3.581867 5.158407 4.566034 4.439061 4.755978 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773695 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275632 0.0713018 0.0647601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3144047843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-22909.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.054215 0.000404 -0.000978 Rot= 0.999999 -0.000007 0.000755 -0.001102 Ang= -0.15 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3690. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2428 618. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3690. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 3044 3018. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 -0.000000018 -0.000000174 2 9 0.000000153 0.000000556 0.000000292 3 9 0.000000297 0.000000652 0.000000155 4 8 0.000000080 0.000000094 -0.000000053 5 7 -0.000000111 0.000000179 0.000000318 6 7 0.000000472 -0.000000134 0.000000468 7 7 0.000000315 -0.000000022 0.000000734 8 7 -0.000000141 -0.000000133 -0.000000129 9 7 -0.000000512 -0.000001138 -0.000000517 10 6 0.000000068 -0.000000291 0.000000631 11 6 0.000000526 0.000000027 0.000000593 12 6 0.000000019 -0.000000169 0.000000261 13 6 0.000000176 0.000000366 0.000000040 14 6 -0.000000078 0.000000063 0.000000007 15 6 -0.000000004 0.000000535 -0.000000223 16 6 -0.000000056 0.000000184 -0.000000282 17 6 -0.000000215 -0.000000229 -0.000000239 18 6 -0.000000196 -0.000000220 -0.000000267 19 6 -0.000000280 -0.000001092 -0.000000329 20 6 -0.000000231 -0.000000468 -0.000000248 21 6 -0.000000342 -0.000000583 -0.000000432 22 6 -0.000000406 -0.000000795 -0.000000333 23 6 -0.000000477 -0.000000762 -0.000000405 24 6 -0.000000334 -0.000000583 -0.000000596 25 6 -0.000000253 -0.000000478 -0.000000327 26 6 0.000000025 0.000000459 0.000000274 27 6 0.000000253 0.000000418 0.000000077 28 6 0.000000115 0.000000698 0.000000203 29 6 0.000000238 0.000000827 0.000000312 30 6 0.000000400 0.000000699 0.000000266 31 6 0.000000396 0.000000514 0.000000074 32 1 0.000000138 -0.000000285 0.000000566 33 1 0.000000248 0.000000281 0.000000537 34 1 -0.000000069 -0.000000052 0.000000043 35 1 0.000000064 0.000000356 -0.000000027 36 1 -0.000000179 -0.000000332 -0.000000326 37 1 -0.000000279 -0.000000635 -0.000000287 38 1 -0.000000401 -0.000000957 -0.000000353 39 1 -0.000000292 -0.000000656 -0.000000403 40 1 -0.000000216 -0.000000310 -0.000000320 41 1 0.000000140 0.000000329 0.000000107 42 1 0.000000357 0.000000911 0.000000375 43 1 0.000000374 0.000000834 0.000000364 44 1 0.000000147 0.000000209 0.000000306 45 1 0.000000099 -0.000000056 0.000000226 46 1 -0.000000051 0.000000295 -0.000000312 47 1 -0.000000061 0.000000383 -0.000000393 48 1 0.000000036 0.000000526 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001138 RMS 0.000000391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000243 RMS 0.000000043 Search for a local minimum. Step number 28 out of a maximum of 270 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 27 21 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 -1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00221 0.00230 0.00295 0.00421 Eigenvalues --- 0.00745 0.00939 0.01134 0.01380 0.01574 Eigenvalues --- 0.01703 0.01758 0.01867 0.01998 0.02023 Eigenvalues --- 0.02083 0.02092 0.02115 0.02129 0.02140 Eigenvalues --- 0.02149 0.02156 0.02162 0.02173 0.02189 Eigenvalues --- 0.02197 0.02217 0.02226 0.02263 0.02394 Eigenvalues --- 0.02426 0.02481 0.02972 0.03421 0.04342 Eigenvalues --- 0.04679 0.04851 0.05191 0.05506 0.05552 Eigenvalues --- 0.05649 0.05870 0.06421 0.06505 0.07130 Eigenvalues --- 0.07627 0.08073 0.08234 0.09404 0.11414 Eigenvalues --- 0.13045 0.15315 0.15745 0.15927 0.15947 Eigenvalues --- 0.15986 0.16002 0.16005 0.16011 0.16016 Eigenvalues --- 0.16038 0.16132 0.16331 0.17060 0.17725 Eigenvalues --- 0.18588 0.19515 0.20977 0.21043 0.22022 Eigenvalues --- 0.22398 0.22582 0.22956 0.23026 0.23164 Eigenvalues --- 0.23943 0.24460 0.24612 0.24908 0.25004 Eigenvalues --- 0.25096 0.25510 0.25756 0.25978 0.26589 Eigenvalues --- 0.27918 0.28587 0.29014 0.29437 0.29966 Eigenvalues --- 0.31482 0.32661 0.33839 0.34352 0.34484 Eigenvalues --- 0.34542 0.34750 0.34917 0.35286 0.35335 Eigenvalues --- 0.35385 0.35425 0.35480 0.35504 0.35629 Eigenvalues --- 0.35678 0.35819 0.35984 0.36171 0.36979 Eigenvalues --- 0.37828 0.39032 0.39715 0.40877 0.41640 Eigenvalues --- 0.42414 0.42993 0.44105 0.44827 0.45682 Eigenvalues --- 0.46092 0.46427 0.46979 0.47015 0.47463 Eigenvalues --- 0.48042 0.48760 0.49545 0.49978 0.51200 Eigenvalues --- 0.51598 0.52298 0.54811 0.57509 0.63252 Eigenvalues --- 0.65622 0.74918 1.25950 RFO step: Lambda=-8.86663279D-08 EMin= 7.35883454D-08 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.04675595 RMS(Int)= 0.00079330 Iteration 2 RMS(Cart)= 0.00155026 RMS(Int)= 0.00001657 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00001656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 -0.00365 -0.00364 3.31216 R2 3.26469 0.00000 0.00000 0.00027 0.00027 3.26496 R3 2.57978 0.00000 0.00000 -0.00294 -0.00294 2.57683 R4 2.55238 0.00000 0.00000 0.00453 0.00453 2.55691 R5 2.66759 0.00000 0.00000 -0.00138 -0.00138 2.66622 R6 1.84602 0.00000 0.00000 0.00404 0.00404 1.85006 R7 2.57286 0.00000 0.00000 0.01246 0.01247 2.58533 R8 2.55539 0.00000 0.00000 0.00035 0.00036 2.55575 R9 2.74449 0.00000 0.00000 0.00179 0.00179 2.74627 R10 2.50350 0.00000 0.00000 -0.00729 -0.00729 2.49621 R11 2.57701 0.00000 0.00000 0.00214 0.00213 2.57914 R12 2.50180 0.00000 0.00000 -0.00277 -0.00277 2.49903 R13 2.46645 0.00000 0.00000 0.00305 0.00305 2.46950 R14 2.61946 0.00000 0.00000 -0.00458 -0.00458 2.61488 R15 2.19935 0.00000 0.00000 -0.00123 -0.00123 2.19812 R16 2.04349 0.00000 0.00000 -0.00168 -0.00168 2.04181 R17 2.04206 0.00000 0.00000 -0.00003 -0.00003 2.04202 R18 2.95421 0.00000 0.00000 -0.00602 -0.00602 2.94819 R19 2.06137 0.00000 0.00000 -0.00081 -0.00081 2.06056 R20 2.06040 0.00000 0.00000 -0.00092 -0.00092 2.05948 R21 2.97984 0.00000 0.00000 0.01273 0.01273 2.99258 R22 2.89498 0.00000 0.00000 -0.00139 -0.00139 2.89359 R23 2.91575 0.00000 0.00000 -0.00386 -0.00386 2.91189 R24 2.85485 0.00000 0.00000 -0.00344 -0.00344 2.85140 R25 2.06516 0.00000 0.00000 -0.00078 -0.00078 2.06439 R26 2.06356 0.00000 0.00000 0.00044 0.00044 2.06400 R27 2.06589 0.00000 0.00000 -0.00137 -0.00137 2.06452 R28 2.06424 0.00000 0.00000 -0.00062 -0.00062 2.06362 R29 2.59481 0.00000 0.00000 0.00087 0.00087 2.59568 R30 2.04038 0.00000 0.00000 -0.00021 -0.00021 2.04017 R31 2.78534 0.00000 0.00000 0.00169 0.00169 2.78702 R32 2.70721 0.00000 0.00000 0.00880 0.00880 2.71601 R33 2.65758 0.00000 0.00000 -0.00008 -0.00009 2.65750 R34 2.65616 0.00000 0.00000 0.00536 0.00536 2.66151 R35 2.62265 0.00000 0.00000 0.00269 0.00269 2.62534 R36 2.04981 0.00000 0.00000 -0.00001 -0.00001 2.04980 R37 2.65672 0.00000 0.00000 0.00018 0.00018 2.65690 R38 2.04917 0.00000 0.00000 -0.00027 -0.00027 2.04890 R39 2.65461 0.00000 0.00000 0.00575 0.00575 2.66036 R40 2.62493 0.00000 0.00000 -0.00195 -0.00194 2.62299 R41 2.04931 0.00000 0.00000 0.00022 0.00022 2.04953 R42 2.04724 0.00000 0.00000 -0.00005 -0.00005 2.04719 R43 2.64450 0.00000 0.00000 0.00071 0.00071 2.64521 R44 2.64415 0.00000 0.00000 0.00317 0.00317 2.64732 R45 2.62551 0.00000 0.00000 -0.00450 -0.00450 2.62101 R46 2.04414 0.00000 0.00000 -0.00202 -0.00202 2.04212 R47 2.62493 0.00000 0.00000 -0.00074 -0.00074 2.62420 R48 2.63513 0.00000 0.00000 0.00270 0.00270 2.63783 R49 2.04807 0.00000 0.00000 -0.00117 -0.00117 2.04690 R50 2.62281 0.00000 0.00000 0.00530 0.00530 2.62810 R51 2.04863 0.00000 0.00000 0.00138 0.00138 2.05001 A1 1.55836 0.00000 0.00000 0.00104 0.00104 1.55940 A2 1.86590 0.00000 0.00000 -0.00151 -0.00151 1.86439 A3 1.90946 0.00000 0.00000 0.00009 0.00003 1.90949 A4 2.10776 0.00000 0.00000 -0.00739 -0.00748 2.10028 A5 2.26568 0.00000 0.00000 0.00677 0.00667 2.27235 A6 1.78603 0.00000 0.00000 -0.00575 -0.00573 1.78030 A7 1.78614 0.00000 0.00000 -0.00151 -0.00152 1.78462 A8 1.96620 0.00000 0.00000 -0.00101 -0.00100 1.96520 A9 2.01240 0.00000 0.00000 0.00680 0.00679 2.01919 A10 2.12135 0.00000 0.00000 0.00022 0.00022 2.12157 A11 2.14941 0.00000 0.00000 -0.00700 -0.00700 2.14241 A12 1.93074 0.00000 0.00000 0.00040 0.00040 1.93114 A13 2.14578 0.00000 0.00000 0.00314 0.00313 2.14891 A14 2.20662 0.00000 0.00000 -0.00348 -0.00349 2.20313 A15 1.97696 0.00000 0.00000 -0.00461 -0.00460 1.97236 A16 1.89750 0.00000 0.00000 0.00208 0.00209 1.89959 A17 1.85447 0.00000 0.00000 -0.00507 -0.00506 1.84942 A18 1.92343 0.00000 0.00000 0.00180 0.00179 1.92522 A19 1.91237 0.00000 0.00000 0.00794 0.00793 1.92029 A20 1.89650 0.00000 0.00000 -0.00238 -0.00239 1.89411 A21 1.91916 0.00000 0.00000 0.00645 0.00645 1.92561 A22 1.92330 0.00000 0.00000 -0.00045 -0.00049 1.92281 A23 1.86787 0.00000 0.00000 -0.00199 -0.00202 1.86585 A24 1.90798 0.00000 0.00000 0.00269 0.00269 1.91067 A25 1.91678 0.00000 0.00000 0.00157 0.00157 1.91835 A26 1.92853 0.00000 0.00000 -0.00830 -0.00831 1.92022 A27 1.94855 0.00000 0.00000 -0.00886 -0.00887 1.93969 A28 1.93540 0.00000 0.00000 0.00094 0.00094 1.93633 A29 1.88110 0.00000 0.00000 -0.00095 -0.00095 1.88016 A30 1.91088 0.00000 0.00000 0.00142 0.00141 1.91229 A31 1.89861 0.00000 0.00000 0.00278 0.00276 1.90137 A32 1.88774 0.00000 0.00000 0.00512 0.00511 1.89285 A33 1.92468 0.00000 0.00000 -0.00126 -0.00125 1.92342 A34 1.92576 0.00000 0.00000 0.00274 0.00273 1.92850 A35 1.93174 0.00000 0.00000 0.00290 0.00290 1.93464 A36 1.89658 0.00000 0.00000 -0.00252 -0.00252 1.89406 A37 1.89516 0.00000 0.00000 -0.00129 -0.00129 1.89387 A38 1.88900 0.00000 0.00000 -0.00072 -0.00073 1.88827 A39 1.97968 0.00000 0.00000 -0.00007 -0.00008 1.97960 A40 2.13662 0.00000 0.00000 0.00962 0.00960 2.14623 A41 2.16654 0.00000 0.00000 -0.00931 -0.00933 2.15722 A42 1.93152 0.00000 0.00000 -0.00226 -0.00227 1.92926 A43 2.10514 0.00000 0.00000 0.00870 0.00869 2.11383 A44 2.24625 0.00000 0.00000 -0.00657 -0.00658 2.23967 A45 1.98894 0.00000 0.00000 0.00232 0.00232 1.99126 A46 2.08761 0.00000 0.00000 0.00085 0.00085 2.08846 A47 2.20655 0.00000 0.00000 -0.00315 -0.00316 2.20339 A48 2.11611 0.00000 0.00000 -0.00057 -0.00057 2.11554 A49 2.09603 0.00000 0.00000 -0.00257 -0.00257 2.09346 A50 2.07104 0.00000 0.00000 0.00314 0.00314 2.07418 A51 2.11066 0.00000 0.00000 -0.00114 -0.00114 2.10952 A52 2.09714 0.00000 0.00000 -0.00214 -0.00214 2.09500 A53 2.07523 0.00000 0.00000 0.00322 0.00322 2.07845 A54 2.09274 0.00000 0.00000 -0.00155 -0.00156 2.09119 A55 2.09960 0.00000 0.00000 0.00057 0.00057 2.10017 A56 2.09081 0.00000 0.00000 0.00093 0.00093 2.09174 A57 2.09589 0.00000 0.00000 0.00164 0.00164 2.09753 A58 2.09861 0.00000 0.00000 -0.00418 -0.00418 2.09443 A59 2.08868 0.00000 0.00000 0.00254 0.00254 2.09122 A60 2.09351 0.00000 0.00000 -0.00090 -0.00091 2.09260 A61 2.09084 0.00000 0.00000 -0.00283 -0.00283 2.08801 A62 2.09884 0.00000 0.00000 0.00373 0.00373 2.10257 A63 2.10969 0.00000 0.00000 -0.00217 -0.00218 2.10751 A64 2.08233 0.00000 0.00000 -0.00196 -0.00195 2.08037 A65 2.09115 0.00000 0.00000 0.00415 0.00415 2.09530 A66 2.10372 0.00000 0.00000 0.00122 0.00121 2.10493 A67 2.13994 0.00000 0.00000 -0.00394 -0.00394 2.13600 A68 2.03944 0.00000 0.00000 0.00280 0.00279 2.04223 A69 2.09438 0.00000 0.00000 -0.00205 -0.00205 2.09233 A70 2.08922 0.00000 0.00000 -0.00281 -0.00281 2.08641 A71 2.09959 0.00000 0.00000 0.00485 0.00485 2.10443 A72 2.06974 0.00000 0.00000 -0.00117 -0.00117 2.06857 A73 2.07474 0.00000 0.00000 -0.00332 -0.00332 2.07142 A74 2.13871 0.00000 0.00000 0.00449 0.00449 2.14320 A75 2.06173 0.00000 0.00000 -0.00187 -0.00187 2.05985 A76 2.09953 0.00000 0.00000 0.00208 0.00208 2.10161 A77 2.12193 0.00000 0.00000 -0.00021 -0.00021 2.12173 A78 2.08041 0.00000 0.00000 0.00055 0.00055 2.08096 A79 2.12164 0.00000 0.00000 0.00301 0.00301 2.12465 A80 2.08114 0.00000 0.00000 -0.00355 -0.00355 2.07758 A81 2.08158 0.00000 0.00000 0.00188 0.00188 2.08345 A82 2.04989 0.00000 0.00000 0.00203 0.00203 2.05192 A83 2.15172 0.00000 0.00000 -0.00391 -0.00392 2.14780 A84 3.14030 0.00000 0.00000 0.00172 0.00172 3.14202 A85 3.14337 0.00000 0.00000 0.00102 0.00102 3.14439 D1 0.00044 0.00000 0.00000 0.00110 0.00110 0.00154 D2 3.11518 0.00000 0.00000 0.01036 0.01042 3.12560 D3 0.00640 0.00000 0.00000 -0.00171 -0.00170 0.00470 D4 -3.11204 0.00000 0.00000 0.00402 0.00406 -3.10798 D5 1.23327 0.00000 0.00000 0.02659 0.02659 1.25986 D6 -0.87111 0.00000 0.00000 0.01939 0.01938 -0.85173 D7 -2.96875 0.00000 0.00000 0.03087 0.03087 -2.93787 D8 0.00131 0.00000 0.00000 -0.00526 -0.00527 -0.00396 D9 3.11986 0.00000 0.00000 -0.02693 -0.02679 3.09306 D10 -0.00255 0.00000 0.00000 0.00991 0.00992 0.00736 D11 -3.13552 0.00000 0.00000 0.00219 0.00216 -3.13337 D12 -3.11837 0.00000 0.00000 0.03441 0.03450 -3.08387 D13 0.03185 0.00000 0.00000 0.02669 0.02674 0.05859 D14 -1.56238 0.00000 0.00000 -0.03549 -0.03551 -1.59789 D15 2.57637 0.00000 0.00000 -0.03618 -0.03620 2.54018 D16 0.53802 0.00000 0.00000 -0.03178 -0.03178 0.50624 D17 1.55091 0.00000 0.00000 -0.06226 -0.06226 1.48866 D18 -0.59352 0.00000 0.00000 -0.06295 -0.06294 -0.65646 D19 -2.63187 0.00000 0.00000 -0.05854 -0.05853 -2.69039 D20 0.00031 0.00000 0.00000 -0.00089 -0.00087 -0.00056 D21 3.13420 0.00000 0.00000 0.00131 0.00131 3.13551 D22 -0.00177 0.00000 0.00000 0.00659 0.00657 0.00480 D23 -3.13553 0.00000 0.00000 0.00432 0.00432 -3.13120 D24 0.00252 0.00000 0.00000 -0.00964 -0.00961 -0.00709 D25 3.13512 0.00000 0.00000 -0.00154 -0.00152 3.13361 D26 -0.00718 0.00000 0.00000 -0.00019 -0.00020 -0.00737 D27 -3.12139 0.00000 0.00000 -0.00997 -0.00992 -3.13131 D28 0.01242 0.00000 0.00000 -0.00116 -0.00115 0.01127 D29 3.14060 0.00000 0.00000 0.00016 0.00017 3.14078 D30 0.90992 0.00000 0.00000 -0.00592 -0.00592 0.90400 D31 3.02353 0.00000 0.00000 -0.00071 -0.00071 3.02282 D32 -1.14108 0.00000 0.00000 -0.00826 -0.00827 -1.14936 D33 3.03994 0.00000 0.00000 -0.00513 -0.00514 3.03481 D34 -1.12963 0.00000 0.00000 0.00008 0.00008 -1.12955 D35 0.98894 0.00000 0.00000 -0.00748 -0.00749 0.98145 D36 -1.15726 0.00000 0.00000 -0.00200 -0.00199 -1.15925 D37 0.95635 0.00000 0.00000 0.00321 0.00323 0.95957 D38 3.07492 0.00000 0.00000 -0.00435 -0.00434 3.07058 D39 -1.05217 0.00000 0.00000 0.00278 0.00278 -1.04939 D40 1.08381 0.00000 0.00000 -0.00096 -0.00096 1.08285 D41 -3.13622 0.00000 0.00000 0.00521 0.00520 -3.13102 D42 3.11993 0.00000 0.00000 -0.00665 -0.00664 3.11329 D43 -1.02728 0.00000 0.00000 -0.01038 -0.01038 -1.03766 D44 1.03588 0.00000 0.00000 -0.00421 -0.00422 1.03166 D45 1.00849 0.00000 0.00000 -0.00508 -0.00507 1.00341 D46 -3.13872 0.00000 0.00000 -0.00881 -0.00881 3.13566 D47 -1.07556 0.00000 0.00000 -0.00265 -0.00265 -1.07821 D48 -0.01456 0.00000 0.00000 0.00488 0.00488 -0.00968 D49 -3.14129 0.00000 0.00000 -0.00177 -0.00176 3.14013 D50 2.06813 0.00000 0.00000 0.01232 0.01231 2.08045 D51 -1.05859 0.00000 0.00000 0.00566 0.00566 -1.05293 D52 -2.10885 0.00000 0.00000 0.01137 0.01136 -2.09749 D53 1.04761 0.00000 0.00000 0.00471 0.00471 1.05232 D54 1.00684 0.00000 0.00000 0.00304 0.00304 1.00988 D55 3.10218 0.00000 0.00000 0.00085 0.00086 3.10303 D56 -1.09058 0.00000 0.00000 0.00359 0.00360 -1.08698 D57 -1.14313 0.00000 0.00000 0.00688 0.00688 -1.13625 D58 0.95220 0.00000 0.00000 0.00470 0.00469 0.95690 D59 3.04263 0.00000 0.00000 0.00744 0.00744 3.05007 D60 3.08051 0.00000 0.00000 -0.00172 -0.00173 3.07878 D61 -1.10734 0.00000 0.00000 -0.00391 -0.00392 -1.11126 D62 0.98308 0.00000 0.00000 -0.00117 -0.00117 0.98191 D63 2.35672 0.00000 0.00000 0.01679 0.01679 2.37351 D64 -0.81464 0.00000 0.00000 0.02723 0.02724 -0.78740 D65 -1.76873 0.00000 0.00000 0.00718 0.00717 -1.76156 D66 1.34310 0.00000 0.00000 0.01763 0.01762 1.36072 D67 0.29759 0.00000 0.00000 0.01429 0.01429 0.31188 D68 -2.87376 0.00000 0.00000 0.02474 0.02474 -2.84903 D69 -0.01182 0.00000 0.00000 0.00197 0.00196 -0.00986 D70 -3.13892 0.00000 0.00000 0.00050 0.00049 -3.13843 D71 3.10424 0.00000 0.00000 -0.00407 -0.00406 3.10018 D72 -0.02286 0.00000 0.00000 -0.00554 -0.00552 -0.02838 D73 2.87685 0.00000 0.00000 -0.07989 -0.07989 2.79696 D74 -0.26772 0.00000 0.00000 -0.07927 -0.07927 -0.34698 D75 -0.27998 0.00000 0.00000 -0.07834 -0.07834 -0.35832 D76 2.85864 0.00000 0.00000 -0.07771 -0.07771 2.78092 D77 3.12798 0.00000 0.00000 -0.00818 -0.00819 3.11980 D78 -0.03263 0.00000 0.00000 -0.01168 -0.01168 -0.04431 D79 -0.01068 0.00000 0.00000 -0.00879 -0.00880 -0.01947 D80 3.11190 0.00000 0.00000 -0.01229 -0.01229 3.09961 D81 -3.13100 0.00000 0.00000 0.00398 0.00398 -3.12702 D82 0.00275 0.00000 0.00000 0.00712 0.00711 0.00986 D83 0.00769 0.00000 0.00000 0.00459 0.00459 0.01228 D84 3.14144 0.00000 0.00000 0.00772 0.00772 -3.13403 D85 0.00612 0.00000 0.00000 0.00618 0.00617 0.01229 D86 3.13836 0.00000 0.00000 0.00103 0.00103 3.13939 D87 -3.11669 0.00000 0.00000 0.00969 0.00969 -3.10700 D88 0.01555 0.00000 0.00000 0.00454 0.00454 0.02009 D89 3.14034 0.00000 0.00000 0.00054 0.00053 3.14087 D90 0.00157 0.00000 0.00000 0.00070 0.00070 0.00226 D91 0.00805 0.00000 0.00000 0.00566 0.00566 0.01370 D92 -3.13072 0.00000 0.00000 0.00582 0.00582 -3.12490 D93 3.13992 0.00000 0.00000 -0.00468 -0.00468 3.13523 D94 0.00126 0.00000 0.00000 -0.00285 -0.00285 -0.00159 D95 -0.00450 0.00000 0.00000 -0.00484 -0.00484 -0.00934 D96 3.14002 0.00000 0.00000 -0.00300 -0.00301 3.13702 D97 -0.00020 0.00000 0.00000 0.00215 0.00216 0.00195 D98 -3.13391 0.00000 0.00000 -0.00097 -0.00097 -3.13488 D99 3.13844 0.00000 0.00000 0.00030 0.00030 3.13874 D100 0.00473 0.00000 0.00000 -0.00282 -0.00283 0.00190 D101 -3.12830 0.00000 0.00000 -0.00289 -0.00290 -3.13120 D102 0.01063 0.00000 0.00000 -0.00634 -0.00634 0.00428 D103 -0.00074 0.00000 0.00000 0.00334 0.00335 0.00260 D104 3.13818 0.00000 0.00000 -0.00012 -0.00010 3.13809 D105 -0.01162 0.00000 0.00000 0.00402 0.00401 -0.00761 D106 3.12816 0.00000 0.00000 0.00124 0.00124 3.12940 D107 -3.13886 0.00000 0.00000 -0.00240 -0.00240 -3.14126 D108 0.00092 0.00000 0.00000 -0.00517 -0.00517 -0.00425 D109 -3.14119 0.00000 0.00000 -0.00057 -0.00057 3.14143 D110 0.00012 0.00000 0.00000 0.00035 0.00035 0.00046 D111 0.00309 0.00000 0.00000 0.00292 0.00292 0.00601 D112 -3.13880 0.00000 0.00000 0.00383 0.00384 -3.13495 D113 -3.14150 0.00000 0.00000 -0.00153 -0.00153 3.14016 D114 -0.00062 0.00000 0.00000 -0.00096 -0.00096 -0.00158 D115 0.00039 0.00000 0.00000 -0.00245 -0.00245 -0.00206 D116 3.14126 0.00000 0.00000 -0.00188 -0.00188 3.13938 D117 -0.00023 0.00000 0.00000 0.00073 0.00072 0.00049 D118 -3.14088 0.00000 0.00000 0.00042 0.00041 -3.14047 D119 -3.14109 0.00000 0.00000 0.00015 0.00014 -3.14095 D120 0.00144 0.00000 0.00000 -0.00016 -0.00017 0.00127 D121 3.13937 0.00000 0.00000 0.00044 0.00044 3.13981 D122 -0.00044 0.00000 0.00000 0.00317 0.00317 0.00273 D123 -0.00314 0.00000 0.00000 0.00075 0.00075 -0.00239 D124 3.14023 0.00000 0.00000 0.00348 0.00347 -3.13948 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.270555 0.000006 NO RMS Displacement 0.047065 0.000004 NO Predicted change in Energy=-2.223020D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003244 7.909484 6.675587 2 9 0 -2.018012 10.822892 2.798566 3 9 0 2.364237 9.373723 -0.087730 4 8 0 1.096245 8.439606 4.458127 5 7 0 1.108215 11.227604 5.116178 6 7 0 2.089555 10.964465 6.032381 7 7 0 2.743635 12.605614 4.600751 8 7 0 -0.498093 7.371077 6.488316 9 7 0 3.783231 4.220503 12.003717 10 6 0 3.034783 11.814933 5.674436 11 6 0 1.522570 12.209315 4.283319 12 6 0 -0.120158 10.451030 5.112774 13 6 0 -0.052712 9.207335 4.173291 14 6 0 -1.356994 8.329822 4.364649 15 6 0 -1.348895 7.109831 3.423403 16 6 0 -1.489092 7.864490 5.793911 17 6 0 -2.204418 7.219738 8.043514 18 6 0 -0.875804 7.005731 7.768388 19 6 0 2.997724 4.699900 11.292254 20 6 0 0.123054 6.428779 8.687372 21 6 0 -0.083283 6.424444 10.078434 22 6 0 0.850532 5.856009 10.935726 23 6 0 2.025992 5.289257 10.412430 24 6 0 2.251491 5.303357 9.022877 25 6 0 1.308079 5.866327 8.174551 26 6 0 0.064861 9.660726 2.715465 27 6 0 1.178675 9.304624 1.946045 28 6 0 1.275708 9.733852 0.630727 29 6 0 0.304260 10.517143 0.021516 30 6 0 -0.813710 10.879160 0.774890 31 6 0 -0.912869 10.447808 2.093313 32 1 0 3.972332 11.875777 6.208038 33 1 0 0.914682 12.596183 3.478033 34 1 0 0.935360 7.996502 5.316166 35 1 0 -2.218281 8.957375 4.124327 36 1 0 -2.746581 6.988069 8.947920 37 1 0 -0.970516 6.887151 10.497137 38 1 0 0.683601 5.859295 12.007026 39 1 0 3.161250 4.869131 8.622795 40 1 0 1.476172 5.872954 7.104365 41 1 0 1.959357 8.700839 2.386243 42 1 0 0.420466 10.832529 -1.008189 43 1 0 -1.609074 11.488477 0.359004 44 1 0 -0.946466 11.100442 4.822171 45 1 0 -0.276132 10.132308 6.143219 46 1 0 -0.460324 6.500654 3.603098 47 1 0 -2.233562 6.491210 3.591409 48 1 0 -1.347209 7.425537 2.378016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948729 0.000000 3 F 8.757643 5.443795 0.000000 4 O 4.690839 4.258261 4.810945 0.000000 5 N 5.508700 3.912597 5.665256 2.864630 0.000000 6 N 5.973543 5.229695 6.329429 3.136854 1.368100 7 N 7.706179 5.394372 5.707094 4.482171 2.199812 8 N 2.569189 5.276309 7.446335 2.793803 4.397248 9 N 9.383698 12.727166 13.220148 9.052992 10.182994 10 C 7.260345 5.897925 6.293783 4.078011 2.090041 11 C 6.685393 4.081958 5.277788 3.797765 1.352443 12 C 4.148979 3.015907 5.863280 2.440087 1.453265 13 C 4.080630 2.891764 4.901594 1.410900 2.513618 14 C 2.868320 3.017442 5.895843 2.457473 3.878040 15 C 3.735374 3.824260 5.589330 2.969455 5.085168 16 C 1.752722 4.243110 7.191636 2.966318 4.303006 17 C 1.727743 6.366078 9.572324 5.023689 5.967062 18 C 2.556753 6.369811 8.821783 4.111302 5.366075 19 C 8.223543 11.609969 12.318683 8.019122 9.182868 20 C 4.001688 7.653132 9.523550 4.782995 6.062399 21 C 4.723440 8.722729 10.864598 6.086051 7.008137 22 C 6.100585 9.955492 11.669712 6.978154 7.923860 23 C 6.791377 10.244315 11.271673 6.800210 8.009778 24 C 6.317745 9.350720 9.979165 5.657525 7.187911 25 C 5.000889 8.033158 9.037841 4.525311 6.175505 26 C 5.306852 2.386608 3.636950 2.364689 3.050757 27 C 6.465557 3.640156 2.355116 2.658121 3.708445 28 C 7.627456 4.090737 1.353059 4.044288 4.730605 29 C 7.875032 3.632966 2.358570 4.962551 5.206408 30 C 6.959257 2.355584 3.620746 4.813064 4.760462 31 C 5.640034 1.363602 4.080445 3.696181 3.718949 32 H 8.037957 6.972610 6.962969 4.810545 3.132962 33 H 6.894900 3.493842 5.019972 4.274422 2.143359 34 H 4.167517 4.800958 5.756780 0.979008 3.241896 35 H 2.867607 2.297368 6.238128 3.371289 4.147684 36 H 2.465437 7.283628 10.651515 6.085435 6.893138 37 H 4.447628 8.709495 11.372908 6.568962 7.219097 38 H 6.798555 10.804246 12.706646 7.988377 8.745446 39 H 7.143973 9.807837 9.838690 5.861484 7.545958 40 H 4.939278 7.433109 8.047998 3.706025 5.723683 41 H 6.606976 4.526874 2.595619 2.259626 3.815957 42 H 8.905414 4.520803 2.598771 6.005279 6.175513 43 H 7.392707 2.561581 4.523158 5.780759 5.484745 44 H 4.224654 2.306561 6.168423 3.374203 2.079501 45 H 3.558301 3.833765 6.809679 2.754668 2.042279 46 H 4.229826 4.664269 5.463962 2.629356 5.205168 47 H 3.480814 4.408915 6.556271 3.954119 5.993815 48 H 4.630958 3.488390 4.863143 3.365362 5.289835 6 7 8 9 10 6 N 0.000000 7 N 2.273930 0.000000 8 N 4.451543 6.439882 0.000000 9 N 9.165501 11.233644 7.659993 0.000000 10 C 1.320938 1.364824 5.735109 9.914401 0.000000 11 C 2.220438 1.322428 5.688026 11.337383 2.092256 12 C 2.447881 3.620180 3.394269 10.076756 3.482721 13 C 3.336619 4.421604 2.988235 10.044826 4.311106 14 C 4.647728 5.929022 2.483318 10.082846 5.757539 15 C 5.786873 6.952595 3.191521 10.407147 6.813352 16 C 4.740614 6.466673 1.306803 8.923997 6.007139 17 C 6.042006 8.083533 2.313674 7.780139 7.360542 18 C 5.242008 7.381935 1.383737 6.884919 6.542611 19 C 8.230177 10.360555 6.514119 1.163195 9.065592 20 C 5.611465 7.856284 2.471760 5.410317 6.823973 21 C 6.457829 8.729452 3.735924 4.849124 7.627247 22 C 7.188482 9.448434 4.888115 3.523664 8.243839 23 C 7.169159 9.371216 5.109173 2.600446 8.127157 24 C 6.404485 8.551044 4.273134 3.521961 7.363846 25 C 5.584854 7.762142 2.893081 4.847435 6.679670 26 C 4.098909 4.404827 4.449024 11.388324 4.713444 27 C 4.503656 4.515872 5.213673 11.566710 4.862889 28 C 5.599520 5.114970 6.560520 12.885247 5.732735 29 C 6.286324 5.593000 7.236090 13.975838 6.410579 30 C 6.006450 5.502050 6.711892 13.840381 6.300169 31 C 4.979733 4.930861 5.380926 12.611454 5.502493 32 H 2.099094 2.150751 6.352605 9.603587 1.080477 33 H 3.250773 2.146078 6.193503 12.290968 3.151090 34 H 3.264036 5.002558 1.954452 8.190963 4.372225 35 H 5.121184 6.177154 3.326234 10.979112 6.177634 36 H 6.906540 8.977592 3.354407 7.722419 8.212094 37 H 6.776619 9.014605 4.065466 5.654989 7.973951 38 H 7.983473 10.227877 5.842777 3.506188 9.005519 39 H 6.709088 8.729514 4.920013 3.498316 7.546720 40 H 5.239166 7.294056 2.553744 5.661870 6.307224 41 H 4.293632 4.557017 4.963299 10.765489 4.654712 42 H 7.236913 6.324647 8.308008 14.977877 7.242739 43 H 6.792765 6.179522 7.466976 14.747873 7.065820 44 H 3.271165 3.991417 4.109166 11.012638 4.133667 45 H 2.510228 4.197075 2.791551 9.261388 3.743413 46 H 5.685851 6.966433 3.013892 9.683865 6.689378 47 H 6.682641 7.948408 3.489712 10.588901 7.774091 48 H 6.139197 6.964823 4.197444 11.368720 7.023891 11 12 13 14 15 11 C 0.000000 12 C 2.545214 0.000000 13 C 3.391976 1.560114 0.000000 14 C 4.832077 2.566901 1.583603 0.000000 15 C 5.915192 3.940480 2.577197 1.540905 0.000000 16 C 5.498136 3.004683 2.548103 1.508898 2.491681 17 C 7.274984 4.834732 4.853762 3.935030 4.699939 18 C 6.706355 4.415130 4.295261 3.683776 4.371904 19 C 10.377503 8.999036 8.961125 8.951627 9.306969 20 C 7.400603 5.386595 5.303602 4.948782 5.508161 21 C 8.344271 6.393163 6.528103 6.156309 6.808888 22 C 9.223375 7.480857 7.601168 7.360161 7.927454 23 C 9.257788 7.703000 7.655011 7.567383 7.971878 24 C 8.407555 6.885649 6.638439 6.624178 6.897842 25 C 7.444540 5.695071 5.387407 5.261822 5.583835 26 C 3.328421 2.530989 1.531223 2.552016 3.001158 27 C 3.744107 3.609624 2.546842 3.637238 3.659004 28 C 4.419308 4.748845 3.819906 4.779602 4.644682 29 C 4.744543 5.109345 4.368096 5.138768 5.090730 30 C 4.420021 4.413791 3.863062 4.436288 4.637767 31 C 3.718924 3.121786 2.570010 3.137208 3.619578 32 H 3.133229 4.469673 5.240397 6.661352 7.667065 33 H 1.080593 2.888763 3.592148 4.914106 5.935219 34 H 4.377143 2.679588 1.936121 2.504272 3.096217 35 H 4.959270 2.758651 2.180497 1.092426 2.158830 36 H 8.200339 5.796425 5.914318 4.973694 5.699881 37 H 8.552920 6.512734 6.798283 6.311741 7.087346 38 H 10.034056 8.322305 8.550961 8.286945 8.909178 39 H 8.683008 7.365153 6.996260 7.107934 7.238495 40 H 6.936131 5.241515 4.695399 4.644252 4.802119 41 H 4.012366 3.849873 2.738339 3.879424 3.814648 42 H 5.577655 6.156623 5.450953 6.187915 6.052118 43 H 5.072184 5.088369 4.708998 5.107429 5.350773 44 H 2.759728 1.090400 2.191734 2.837992 4.247762 45 H 3.317908 1.089830 2.187718 2.753277 4.205186 46 H 6.081395 4.242676 2.795959 2.174817 1.092220 47 H 6.876335 4.739325 3.531575 2.178707 1.092499 48 H 5.894942 4.258893 2.841397 2.182782 1.092020 16 17 18 19 20 16 C 0.000000 17 C 2.447062 0.000000 18 C 2.238783 1.373575 0.000000 19 C 7.770323 6.630699 5.721775 0.000000 20 C 3.610041 2.541121 1.474829 4.247136 0.000000 21 C 4.733621 3.045095 2.510437 3.733633 1.406288 22 C 5.995506 4.422371 3.786043 2.464576 2.431539 23 C 6.349674 5.218706 4.284584 1.437253 2.809895 24 C 5.565751 4.948413 3.775154 2.463960 2.430922 25 C 4.181419 3.766501 2.496509 3.733032 1.408412 26 C 3.888195 6.284597 5.784971 10.333092 6.790622 27 C 4.898677 7.278132 6.588284 10.576581 7.404750 28 C 6.147935 8.566298 7.938379 11.915292 8.784171 29 C 6.601001 9.028776 8.587002 12.966287 9.583560 30 C 5.893636 8.255806 7.994769 12.779876 9.126379 31 C 4.549723 6.891547 6.637450 11.530468 7.791491 32 H 6.788894 7.949838 7.046735 8.848296 7.115745 33 H 5.790539 7.712235 7.270911 11.302761 8.111767 34 H 2.474598 4.230839 3.205517 7.129836 3.805605 35 H 2.124530 4.287144 4.346303 9.834225 5.718132 36 H 3.506732 1.079612 2.211654 6.612765 2.935216 37 H 4.831609 2.766477 2.732966 4.600348 2.163619 38 H 6.880712 5.089291 4.659625 2.685193 3.414473 39 H 6.212926 5.886537 4.646814 2.679812 3.415745 40 H 3.804773 4.030207 2.693678 4.607558 2.155408 41 H 4.919704 7.178816 6.314984 9.818491 6.945394 42 H 7.663174 10.093345 9.661937 13.984002 10.652952 43 H 6.533444 8.810690 8.690896 13.669064 9.897602 44 H 3.422003 5.198015 5.044983 9.918949 6.156954 45 H 2.595436 3.976490 3.574391 8.169562 4.510897 46 H 2.778142 4.824545 4.216322 8.621133 5.118138 47 H 2.700213 4.511412 4.422148 9.480409 5.614835 48 H 3.446905 5.733675 5.427207 10.284512 6.554630 21 22 23 24 25 21 C 0.000000 22 C 1.389272 0.000000 23 C 2.418521 1.405970 0.000000 24 C 2.796820 2.434563 1.407802 0.000000 25 C 2.423253 2.798847 2.420023 1.388027 0.000000 26 C 8.044177 9.092075 9.066369 7.971917 6.763480 27 C 8.719159 9.634053 9.408549 8.200160 7.115681 28 C 10.102386 11.018686 10.770286 9.539896 8.477504 29 C 10.864712 11.880427 11.758666 10.582994 9.439794 30 C 10.340887 11.456191 11.497525 10.417021 9.186156 31 C 8.979856 10.118421 10.220335 9.192246 7.931205 32 H 7.819528 8.266455 8.052788 7.354001 6.861407 33 H 9.091292 10.052424 10.134695 9.258384 8.216021 34 H 5.117440 6.014013 5.872866 4.767068 3.584261 35 H 6.813615 8.088958 8.426695 7.571427 6.196298 36 H 2.947693 4.262881 5.273349 5.274902 4.277462 37 H 1.084709 2.138184 3.396984 3.881130 3.410057 38 H 2.151040 1.084233 2.160948 3.416503 3.883026 39 H 3.881350 3.415113 2.160581 1.084565 2.151643 40 H 3.403105 3.882143 3.403865 2.146217 1.083326 41 H 8.277932 9.078337 8.721411 7.461444 6.477895 42 H 11.941448 12.946343 12.795941 11.599426 10.477296 43 H 11.065251 12.232800 12.357807 11.323531 10.059877 44 H 7.087901 8.252807 8.593973 7.840858 6.611912 45 H 5.410301 6.521060 6.854274 6.164420 4.983435 46 H 6.486751 7.476719 7.349574 6.177496 4.942448 47 H 6.834445 7.990876 8.131102 7.143356 5.825709 48 H 7.867409 8.973733 8.971844 7.849106 6.563650 26 27 28 29 30 26 C 0.000000 27 C 1.399784 0.000000 28 C 2.411976 1.386980 0.000000 29 C 2.836921 2.436927 1.388666 0.000000 30 C 2.454037 2.796491 2.387086 1.395881 0.000000 31 C 1.400902 2.388119 2.727409 2.403862 1.390733 32 H 5.689715 5.707884 6.554847 7.319405 7.308799 33 H 3.149701 3.640198 4.053446 4.079526 3.639023 34 H 3.207968 3.623273 5.008748 5.897901 5.656160 35 H 2.773505 4.050284 5.001611 5.062524 4.109112 36 H 7.341035 8.354659 9.638145 10.071876 9.256079 37 H 8.325812 9.142449 10.511673 11.159773 10.511081 38 H 10.058172 10.646067 12.032579 12.864365 12.393622 39 H 8.212403 8.257312 9.544314 10.679159 10.654124 40 H 5.966696 6.202671 7.540206 8.550358 8.388558 41 H 2.149159 1.080646 2.148564 3.410313 3.877040 42 H 3.919844 3.411286 2.150483 1.083174 2.169040 43 H 3.419889 3.880651 3.387405 2.172150 1.084819 44 H 2.744773 4.001661 4.936986 4.995082 4.055500 45 H 3.476804 4.518606 5.740605 6.161185 5.446626 46 H 3.324118 3.646147 4.722538 5.435485 5.224457 47 H 4.011964 4.718673 5.620973 5.949186 5.403967 48 H 2.665311 3.177681 3.906537 4.223561 3.844756 31 32 33 34 35 31 C 0.000000 32 H 6.544864 0.000000 33 H 3.142119 4.161867 0.000000 34 H 4.451026 5.006737 4.953406 0.000000 35 H 2.837341 7.154203 4.845005 3.505597 0.000000 36 H 7.894170 8.748740 8.647281 5.269086 5.236824 37 H 9.127204 8.228883 9.242015 5.630762 6.815824 38 H 11.040148 8.980094 10.871191 7.028417 8.952987 39 H 9.505483 7.455334 9.551072 5.066442 8.117223 40 H 7.193569 6.562629 7.659462 2.828354 5.660677 41 H 3.374521 5.360823 4.178164 3.182627 4.532042 42 H 3.397810 8.110368 4.845711 6.950226 6.068106 43 H 2.139047 8.094029 4.162295 6.575826 4.577692 44 H 2.806016 5.168786 2.740041 3.663297 2.587902 45 H 4.111777 4.592748 3.819939 2.591023 3.037818 46 H 4.250208 7.438151 6.249940 2.668351 3.065546 47 H 4.432063 8.622843 6.869861 3.909316 2.523134 48 H 3.066566 7.922830 5.749937 3.764153 2.480907 36 37 38 39 40 36 H 0.000000 37 H 2.358954 0.000000 38 H 4.732696 2.464215 0.000000 39 H 6.284750 4.965587 4.309547 0.000000 40 H 4.740656 4.304158 4.966331 2.480480 0.000000 41 H 8.254396 8.812504 10.112438 7.417622 5.521873 42 H 11.132573 12.242278 13.935499 11.654607 9.566893 43 H 9.763046 11.151758 13.138511 11.613009 9.303372 44 H 6.097035 7.068072 9.041509 8.375399 6.197113 45 H 4.884230 5.474469 7.318740 6.757583 4.704940 46 H 5.833667 6.923688 8.505640 6.401173 4.050048 47 H 5.403913 7.031439 8.929265 7.553144 5.146380 48 H 6.731513 8.145667 9.964695 8.115336 5.720172 41 42 43 44 45 41 H 0.000000 42 H 4.293537 0.000000 43 H 4.961282 2.533479 0.000000 44 H 4.487276 5.994446 4.528740 0.000000 45 H 4.600151 7.219294 6.088766 1.769689 0.000000 46 H 3.489471 6.387871 6.059880 4.783359 4.435657 47 H 4.890343 6.859097 5.984238 4.941296 4.858072 48 H 3.543987 5.118462 4.544498 4.431638 4.759262 46 47 48 46 H 0.000000 47 H 1.773302 0.000000 48 H 1.772794 1.769438 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268205 0.0718320 0.0650625 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.7150021384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22909.chk" B after Tr= 0.060514 0.001973 -0.011668 Rot= 0.999998 -0.000422 0.000648 -0.001591 Ang= -0.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3692. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3396 3354. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3692. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2139 324. Error on total polarization charges = 0.00653 SCF Done: E(RB3LYP) = -1795.43453558 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000532567 0.000297782 0.000079808 2 9 -0.000552168 0.000180726 0.000010376 3 9 -0.001023164 0.000330366 0.000772578 4 8 -0.000175044 -0.000388584 0.001844758 5 7 0.000639277 -0.001137796 0.002992149 6 7 -0.004425865 -0.000051376 -0.004017426 7 7 0.000293237 0.000779401 0.001902631 8 7 -0.000902782 -0.000189076 -0.001001097 9 7 0.000905551 -0.000539652 0.000846775 10 6 0.003950615 0.002270521 -0.000596120 11 6 -0.000495270 -0.001916107 -0.000607354 12 6 0.000744469 0.001701620 0.000627213 13 6 -0.002130845 -0.002442278 -0.000788948 14 6 0.001638577 0.001468233 -0.000878514 15 6 0.000015945 -0.001297559 -0.000289016 16 6 0.002140475 0.000275002 0.000689728 17 6 0.001140442 -0.000356714 -0.000155171 18 6 -0.000086582 -0.000120353 0.001809363 19 6 -0.003152850 0.001948432 -0.002621163 20 6 0.001130365 -0.000446963 -0.000682066 21 6 0.000576045 -0.000570357 -0.000522056 22 6 0.000536993 0.000146856 -0.000874195 23 6 0.001879595 -0.001091643 0.000088677 24 6 -0.000096404 -0.000342403 0.002403289 25 6 -0.001966000 0.001291827 0.001061833 26 6 -0.001647952 0.001095527 -0.000457193 27 6 -0.001513071 0.000598842 0.001700096 28 6 0.002331274 -0.000175026 -0.002889880 29 6 -0.001883060 0.000383936 0.001548843 30 6 -0.000136774 -0.000475661 0.001520585 31 6 0.002848112 -0.000221257 -0.002522318 32 1 0.000630445 -0.000118626 0.000575294 33 1 -0.000279652 -0.000348792 0.000061578 34 1 0.000351005 0.001030094 -0.000757873 35 1 -0.000254280 0.000012032 0.000137717 36 1 -0.000521870 0.000166377 -0.000169930 37 1 -0.000160816 -0.000212933 0.000090911 38 1 -0.000009496 -0.000053983 0.000077303 39 1 -0.000165086 0.000079917 -0.000183204 40 1 0.000143773 -0.000238748 -0.000093841 41 1 0.000602930 -0.000470740 -0.000038785 42 1 0.000130629 0.000029204 -0.000341586 43 1 0.000501214 -0.000276006 -0.000156023 44 1 -0.000254874 0.000056381 -0.000288112 45 1 -0.000095376 -0.000696907 0.000064936 46 1 -0.000039294 0.000065866 -0.000102129 47 1 -0.000551539 -0.000180507 0.000172118 48 1 -0.000078291 0.000151105 -0.000044560 ------------------------------------------------------------------- Cartesian Forces: Max 0.004425865 RMS 0.001213550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003183033 RMS 0.000663969 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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 23 24 25 26 27 21 28 29 DE= 3.25D-04 DEPred=-2.22D-08 R=-1.46D+04 Trust test=-1.46D+04 RLast= 2.26D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00000 0.00226 0.00233 0.00285 0.00375 Eigenvalues --- 0.00504 0.00941 0.01294 0.01452 0.01576 Eigenvalues --- 0.01740 0.01804 0.01866 0.02004 0.02022 Eigenvalues --- 0.02084 0.02092 0.02115 0.02131 0.02137 Eigenvalues --- 0.02151 0.02162 0.02167 0.02178 0.02189 Eigenvalues --- 0.02198 0.02218 0.02226 0.02267 0.02411 Eigenvalues --- 0.02426 0.02481 0.03035 0.04265 0.04579 Eigenvalues --- 0.04760 0.05019 0.05184 0.05479 0.05544 Eigenvalues --- 0.05791 0.05821 0.06422 0.06892 0.07192 Eigenvalues --- 0.07798 0.08100 0.08344 0.09689 0.12155 Eigenvalues --- 0.14322 0.15305 0.15715 0.15871 0.15951 Eigenvalues --- 0.15968 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16038 0.16136 0.16301 0.17219 0.17722 Eigenvalues --- 0.19303 0.19892 0.20717 0.21649 0.22023 Eigenvalues --- 0.22282 0.22503 0.22739 0.22994 0.23153 Eigenvalues --- 0.23624 0.24297 0.24548 0.24970 0.25032 Eigenvalues --- 0.25125 0.25488 0.25766 0.25974 0.26712 Eigenvalues --- 0.27945 0.28167 0.29010 0.29900 0.30382 Eigenvalues --- 0.31784 0.32351 0.33830 0.34266 0.34473 Eigenvalues --- 0.34494 0.34754 0.34891 0.35212 0.35348 Eigenvalues --- 0.35387 0.35433 0.35481 0.35509 0.35597 Eigenvalues --- 0.35711 0.35886 0.35999 0.36320 0.37195 Eigenvalues --- 0.37945 0.38369 0.40743 0.40833 0.41620 Eigenvalues --- 0.42806 0.42923 0.44196 0.44821 0.45815 Eigenvalues --- 0.45997 0.46528 0.46907 0.47033 0.47568 Eigenvalues --- 0.47996 0.48693 0.49409 0.49570 0.51046 Eigenvalues --- 0.51481 0.51931 0.53687 0.57632 0.63169 Eigenvalues --- 0.65405 0.75118 1.25969 Eigenvalue 1 is 1.47D-06 Eigenvector: D6 D7 D5 D18 D19 1 0.40756 0.40232 0.39492 0.19586 0.18817 D31 D30 D17 D32 D37 1 0.18772 0.18552 0.18388 0.17509 0.16107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-2.29967826D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.00004 0.99996 Iteration 1 RMS(Cart)= 0.04717449 RMS(Int)= 0.00079670 Iteration 2 RMS(Cart)= 0.00152362 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31216 0.00028 0.00364 0.00001 0.00365 3.31582 R2 3.26496 -0.00003 -0.00027 0.00000 -0.00027 3.26469 R3 2.57683 0.00050 0.00294 0.00000 0.00294 2.57978 R4 2.55691 -0.00132 -0.00453 -0.00001 -0.00454 2.55237 R5 2.66622 0.00001 0.00138 0.00000 0.00137 2.66759 R6 1.85006 -0.00119 -0.00404 0.00000 -0.00403 1.84603 R7 2.58533 -0.00313 -0.01247 0.00000 -0.01247 2.57286 R8 2.55575 -0.00055 -0.00036 0.00000 -0.00035 2.55539 R9 2.74627 -0.00001 -0.00179 -0.00001 -0.00179 2.74448 R10 2.49621 0.00303 0.00729 0.00000 0.00729 2.50350 R11 2.57914 -0.00091 -0.00213 0.00000 -0.00213 2.57701 R12 2.49903 0.00212 0.00277 -0.00001 0.00276 2.50179 R13 2.46950 -0.00039 -0.00305 0.00000 -0.00305 2.46645 R14 2.61488 0.00123 0.00458 0.00000 0.00458 2.61946 R15 2.19812 0.00135 0.00123 0.00000 0.00123 2.19935 R16 2.04181 0.00082 0.00168 0.00000 0.00168 2.04349 R17 2.04202 -0.00001 0.00003 0.00000 0.00003 2.04206 R18 2.94819 0.00082 0.00602 0.00000 0.00603 2.95422 R19 2.06056 0.00030 0.00081 0.00000 0.00082 2.06137 R20 2.05948 0.00028 0.00092 0.00000 0.00092 2.06040 R21 2.99258 -0.00148 -0.01273 0.00000 -0.01273 2.97985 R22 2.89359 0.00108 0.00139 0.00000 0.00139 2.89498 R23 2.91189 0.00115 0.00386 0.00000 0.00386 2.91575 R24 2.85140 0.00072 0.00344 0.00000 0.00344 2.85485 R25 2.06439 0.00018 0.00078 0.00000 0.00078 2.06517 R26 2.06400 -0.00009 -0.00044 0.00000 -0.00044 2.06356 R27 2.06452 0.00058 0.00137 0.00000 0.00137 2.06590 R28 2.06362 0.00009 0.00062 0.00000 0.00063 2.06425 R29 2.59568 -0.00049 -0.00087 0.00000 -0.00087 2.59481 R30 2.04017 0.00008 0.00021 0.00000 0.00021 2.04039 R31 2.78702 -0.00050 -0.00169 0.00000 -0.00169 2.78534 R32 2.71601 -0.00318 -0.00880 0.00000 -0.00880 2.70721 R33 2.65750 -0.00080 0.00009 0.00000 0.00009 2.65758 R34 2.66151 -0.00203 -0.00535 0.00000 -0.00536 2.65616 R35 2.62534 -0.00063 -0.00269 0.00000 -0.00269 2.62265 R36 2.04980 0.00008 0.00001 0.00000 0.00001 2.04982 R37 2.65690 -0.00102 -0.00018 0.00000 -0.00018 2.65672 R38 2.04890 0.00008 0.00027 0.00000 0.00027 2.04917 R39 2.66036 -0.00217 -0.00575 0.00000 -0.00575 2.65461 R40 2.62299 0.00034 0.00194 0.00000 0.00194 2.62493 R41 2.04953 -0.00010 -0.00022 0.00000 -0.00022 2.04931 R42 2.04719 0.00011 0.00005 0.00000 0.00005 2.04724 R43 2.64521 -0.00025 -0.00071 0.00000 -0.00071 2.64450 R44 2.64732 -0.00097 -0.00317 0.00000 -0.00317 2.64415 R45 2.62101 0.00155 0.00450 0.00000 0.00450 2.62551 R46 2.04212 0.00068 0.00202 0.00000 0.00202 2.04414 R47 2.62420 0.00011 0.00074 0.00000 0.00074 2.62494 R48 2.63783 -0.00142 -0.00270 0.00000 -0.00270 2.63513 R49 2.04690 0.00035 0.00117 0.00000 0.00117 2.04807 R50 2.62810 -0.00204 -0.00530 0.00000 -0.00530 2.62281 R51 2.05001 -0.00046 -0.00138 0.00000 -0.00138 2.04863 A1 1.55940 0.00014 -0.00104 0.00000 -0.00105 1.55835 A2 1.86439 -0.00016 0.00151 0.00000 0.00151 1.86590 A3 1.90949 -0.00083 -0.00003 0.00000 -0.00004 1.90946 A4 2.10028 0.00100 0.00748 -0.00001 0.00747 2.10775 A5 2.27235 -0.00017 -0.00667 0.00002 -0.00666 2.26569 A6 1.78030 0.00230 0.00573 0.00000 0.00573 1.78603 A7 1.78462 0.00001 0.00152 0.00000 0.00152 1.78614 A8 1.96520 0.00017 0.00100 0.00000 0.00100 1.96620 A9 2.01919 -0.00221 -0.00679 0.00000 -0.00679 2.01240 A10 2.12157 0.00085 -0.00022 0.00000 -0.00022 2.12135 A11 2.14241 0.00136 0.00700 0.00000 0.00700 2.14941 A12 1.93114 0.00074 -0.00040 0.00000 -0.00040 1.93075 A13 2.14891 -0.00082 -0.00313 0.00000 -0.00313 2.14579 A14 2.20313 0.00008 0.00349 0.00000 0.00349 2.20662 A15 1.97236 0.00094 0.00460 0.00000 0.00460 1.97696 A16 1.89959 -0.00020 -0.00209 0.00001 -0.00208 1.89751 A17 1.84942 0.00004 0.00506 -0.00001 0.00505 1.85447 A18 1.92522 -0.00021 -0.00179 0.00000 -0.00179 1.92343 A19 1.92029 -0.00089 -0.00793 0.00000 -0.00792 1.91237 A20 1.89411 0.00031 0.00239 0.00000 0.00239 1.89650 A21 1.92561 -0.00075 -0.00645 0.00001 -0.00645 1.91916 A22 1.92281 0.00034 0.00049 0.00000 0.00048 1.92329 A23 1.86585 0.00027 0.00202 0.00000 0.00201 1.86787 A24 1.91067 -0.00040 -0.00269 0.00000 -0.00269 1.90798 A25 1.91835 0.00020 -0.00157 0.00000 -0.00158 1.91678 A26 1.92022 0.00036 0.00831 0.00000 0.00831 1.92853 A27 1.93969 0.00146 0.00887 0.00000 0.00886 1.94855 A28 1.93633 -0.00050 -0.00094 0.00000 -0.00094 1.93540 A29 1.88016 -0.00037 0.00095 0.00000 0.00095 1.88111 A30 1.91229 -0.00051 -0.00141 0.00000 -0.00141 1.91088 A31 1.90137 -0.00028 -0.00276 0.00000 -0.00276 1.89861 A32 1.89285 0.00017 -0.00511 0.00000 -0.00511 1.88774 A33 1.92342 0.00016 0.00125 0.00000 0.00125 1.92468 A34 1.92850 -0.00025 -0.00273 0.00000 -0.00273 1.92577 A35 1.93464 -0.00018 -0.00290 0.00000 -0.00290 1.93174 A36 1.89406 0.00011 0.00252 0.00000 0.00252 1.89658 A37 1.89387 0.00004 0.00129 0.00000 0.00129 1.89516 A38 1.88827 0.00013 0.00073 0.00000 0.00073 1.88900 A39 1.97960 -0.00020 0.00008 0.00000 0.00008 1.97968 A40 2.14623 -0.00142 -0.00960 -0.00001 -0.00961 2.13661 A41 2.15722 0.00162 0.00933 0.00001 0.00934 2.16655 A42 1.92926 0.00021 0.00227 0.00000 0.00227 1.93152 A43 2.11383 -0.00068 -0.00869 0.00000 -0.00869 2.10514 A44 2.23967 0.00047 0.00658 0.00000 0.00657 2.24624 A45 1.99126 -0.00033 -0.00232 0.00000 -0.00232 1.98894 A46 2.08846 0.00030 -0.00085 0.00000 -0.00085 2.08761 A47 2.20339 0.00003 0.00316 0.00000 0.00316 2.20655 A48 2.11554 -0.00005 0.00057 0.00000 0.00057 2.11611 A49 2.09346 0.00041 0.00257 0.00000 0.00257 2.09603 A50 2.07418 -0.00036 -0.00314 0.00000 -0.00314 2.07104 A51 2.10952 0.00008 0.00114 0.00000 0.00115 2.11066 A52 2.09500 0.00005 0.00214 0.00000 0.00214 2.09714 A53 2.07845 -0.00013 -0.00322 0.00000 -0.00322 2.07523 A54 2.09119 0.00014 0.00156 0.00000 0.00156 2.09275 A55 2.10017 -0.00004 -0.00057 0.00000 -0.00057 2.09960 A56 2.09174 -0.00010 -0.00093 0.00000 -0.00093 2.09080 A57 2.09753 -0.00023 -0.00164 0.00000 -0.00164 2.09589 A58 2.09443 0.00040 0.00418 0.00000 0.00418 2.09861 A59 2.09122 -0.00017 -0.00254 0.00000 -0.00254 2.08868 A60 2.09260 0.00005 0.00091 0.00000 0.00091 2.09351 A61 2.08801 0.00022 0.00283 0.00000 0.00283 2.09083 A62 2.10257 -0.00027 -0.00373 0.00000 -0.00373 2.09884 A63 2.10751 0.00027 0.00218 0.00000 0.00218 2.10969 A64 2.08037 0.00010 0.00195 0.00000 0.00195 2.08232 A65 2.09530 -0.00036 -0.00415 0.00000 -0.00415 2.09115 A66 2.10493 -0.00046 -0.00121 0.00000 -0.00121 2.10371 A67 2.13600 0.00120 0.00394 0.00000 0.00394 2.13995 A68 2.04223 -0.00074 -0.00279 0.00000 -0.00279 2.03944 A69 2.09233 0.00017 0.00205 0.00000 0.00205 2.09438 A70 2.08641 0.00025 0.00281 0.00000 0.00281 2.08922 A71 2.10443 -0.00042 -0.00485 0.00000 -0.00485 2.09959 A72 2.06857 0.00039 0.00117 0.00000 0.00117 2.06974 A73 2.07142 0.00059 0.00332 0.00000 0.00332 2.07474 A74 2.14320 -0.00098 -0.00449 0.00000 -0.00449 2.13871 A75 2.05985 0.00024 0.00187 0.00000 0.00188 2.06173 A76 2.10161 -0.00024 -0.00208 0.00000 -0.00209 2.09952 A77 2.12173 0.00000 0.00021 0.00000 0.00021 2.12194 A78 2.08096 0.00022 -0.00055 0.00000 -0.00055 2.08041 A79 2.12465 -0.00049 -0.00301 0.00000 -0.00300 2.12164 A80 2.07758 0.00027 0.00355 0.00000 0.00355 2.08113 A81 2.08345 -0.00020 -0.00188 0.00000 -0.00187 2.08158 A82 2.05192 -0.00089 -0.00203 0.00000 -0.00203 2.04989 A83 2.14780 0.00109 0.00391 0.00000 0.00391 2.15171 A84 3.14202 -0.00005 -0.00172 0.00000 -0.00172 3.14030 A85 3.14439 -0.00002 -0.00102 0.00000 -0.00102 3.14337 D1 0.00154 -0.00006 -0.00110 0.00000 -0.00110 0.00043 D2 3.12560 -0.00029 -0.01041 0.00000 -0.01041 3.11518 D3 0.00470 0.00010 0.00170 0.00000 0.00170 0.00640 D4 -3.10798 0.00003 -0.00406 0.00000 -0.00405 -3.11204 D5 1.25986 -0.00059 -0.02659 -0.00012 -0.02670 1.23316 D6 -0.85173 0.00017 -0.01938 -0.00012 -0.01950 -0.87123 D7 -2.93787 -0.00061 -0.03087 -0.00012 -0.03099 -2.96887 D8 -0.00396 0.00047 0.00527 0.00000 0.00527 0.00131 D9 3.09306 0.00043 0.02679 -0.00002 0.02677 3.11984 D10 0.00736 -0.00083 -0.00992 0.00000 -0.00992 -0.00255 D11 -3.13337 -0.00009 -0.00216 -0.00001 -0.00216 -3.13553 D12 -3.08387 -0.00082 -0.03450 0.00003 -0.03447 -3.11834 D13 0.05859 -0.00008 -0.02674 0.00002 -0.02672 0.03187 D14 -1.59789 0.00039 0.03551 -0.00003 0.03548 -1.56242 D15 2.54018 0.00016 0.03619 -0.00004 0.03616 2.57633 D16 0.50624 -0.00012 0.03178 -0.00004 0.03174 0.53799 D17 1.48866 0.00034 0.06225 -0.00006 0.06219 1.55085 D18 -0.65646 0.00011 0.06294 -0.00007 0.06287 -0.59359 D19 -2.69039 -0.00018 0.05852 -0.00007 0.05846 -2.63193 D20 -0.00056 0.00002 0.00087 0.00000 0.00087 0.00030 D21 3.13551 -0.00026 -0.00131 0.00000 -0.00132 3.13420 D22 0.00480 -0.00050 -0.00657 0.00000 -0.00657 -0.00177 D23 -3.13120 -0.00022 -0.00432 0.00000 -0.00432 -3.13553 D24 -0.00709 0.00077 0.00961 0.00000 0.00961 0.00252 D25 3.13361 0.00000 0.00152 0.00000 0.00152 3.13513 D26 -0.00737 0.00001 0.00020 0.00000 0.00020 -0.00717 D27 -3.13131 0.00027 0.00992 0.00000 0.00992 -3.12139 D28 0.01127 0.00007 0.00115 0.00000 0.00115 0.01242 D29 3.14078 -0.00005 -0.00017 0.00000 -0.00018 3.14060 D30 0.90400 0.00000 0.00592 -0.00006 0.00586 0.90986 D31 3.02282 -0.00031 0.00071 -0.00006 0.00064 3.02347 D32 -1.14936 0.00000 0.00827 -0.00006 0.00821 -1.14114 D33 3.03481 0.00026 0.00514 -0.00005 0.00509 3.03989 D34 -1.12955 -0.00006 -0.00008 -0.00005 -0.00013 -1.12969 D35 0.98145 0.00025 0.00749 -0.00005 0.00744 0.98889 D36 -1.15925 -0.00005 0.00199 -0.00005 0.00194 -1.15731 D37 0.95957 -0.00037 -0.00323 -0.00005 -0.00328 0.95629 D38 3.07058 -0.00006 0.00434 -0.00005 0.00429 3.07487 D39 -1.04939 -0.00049 -0.00278 0.00001 -0.00276 -1.05215 D40 1.08285 -0.00047 0.00096 0.00001 0.00097 1.08382 D41 -3.13102 -0.00077 -0.00520 0.00001 -0.00519 -3.13620 D42 3.11329 0.00048 0.00664 0.00001 0.00665 3.11994 D43 -1.03766 0.00050 0.01038 0.00001 0.01039 -1.02727 D44 1.03166 0.00020 0.00422 0.00001 0.00423 1.03589 D45 1.00341 0.00026 0.00507 0.00001 0.00508 1.00849 D46 3.13566 0.00029 0.00881 0.00001 0.00881 -3.13871 D47 -1.07821 -0.00002 0.00265 0.00001 0.00266 -1.07556 D48 -0.00968 0.00038 -0.00488 -0.00002 -0.00490 -0.01458 D49 3.14013 0.00048 0.00176 -0.00001 0.00175 -3.14130 D50 2.08045 -0.00025 -0.01231 -0.00001 -0.01232 2.06812 D51 -1.05293 -0.00015 -0.00566 -0.00001 -0.00567 -1.05860 D52 -2.09749 -0.00039 -0.01136 -0.00001 -0.01137 -2.10886 D53 1.05232 -0.00029 -0.00471 -0.00001 -0.00472 1.04760 D54 1.00988 -0.00012 -0.00304 0.00000 -0.00304 1.00684 D55 3.10303 -0.00004 -0.00086 0.00000 -0.00085 3.10218 D56 -1.08698 -0.00015 -0.00360 0.00000 -0.00360 -1.09058 D57 -1.13625 -0.00012 -0.00688 0.00000 -0.00688 -1.14313 D58 0.95690 -0.00004 -0.00469 0.00000 -0.00469 0.95220 D59 3.05007 -0.00016 -0.00744 0.00000 -0.00744 3.04264 D60 3.07878 0.00013 0.00173 0.00000 0.00173 3.08051 D61 -1.11126 0.00021 0.00391 0.00000 0.00392 -1.10734 D62 0.98191 0.00009 0.00117 0.00000 0.00118 0.98309 D63 2.37351 -0.00065 -0.01679 0.00003 -0.01676 2.35674 D64 -0.78740 -0.00093 -0.02724 0.00003 -0.02721 -0.81460 D65 -1.76156 0.00051 -0.00717 0.00003 -0.00715 -1.76871 D66 1.36072 0.00024 -0.01762 0.00003 -0.01759 1.34313 D67 0.31188 -0.00002 -0.01429 0.00003 -0.01426 0.29761 D68 -2.84903 -0.00029 -0.02473 0.00003 -0.02471 -2.87374 D69 -0.00986 -0.00011 -0.00196 0.00000 -0.00196 -0.01182 D70 -3.13843 0.00001 -0.00049 0.00000 -0.00049 -3.13892 D71 3.10018 -0.00006 0.00406 0.00000 0.00405 3.10424 D72 -0.02838 0.00006 0.00552 0.00000 0.00552 -0.02286 D73 2.79696 0.00030 0.07989 0.00001 0.07990 2.87686 D74 -0.34698 0.00026 0.07926 0.00001 0.07927 -0.26771 D75 -0.35832 0.00017 0.07834 0.00001 0.07835 -0.27997 D76 2.78092 0.00012 0.07771 0.00001 0.07772 2.85864 D77 3.11980 0.00010 0.00819 0.00000 0.00818 3.12798 D78 -0.04431 0.00011 0.01168 -0.00001 0.01167 -0.03264 D79 -0.01947 0.00015 0.00880 0.00000 0.00879 -0.01068 D80 3.09961 0.00016 0.01229 0.00000 0.01228 3.11189 D81 -3.12702 -0.00001 -0.00398 0.00000 -0.00398 -3.13100 D82 0.00986 -0.00008 -0.00711 0.00001 -0.00711 0.00275 D83 0.01228 -0.00005 -0.00459 0.00000 -0.00458 0.00770 D84 -3.13403 -0.00013 -0.00772 0.00000 -0.00771 3.14145 D85 0.01229 -0.00012 -0.00617 0.00000 -0.00617 0.00612 D86 3.13939 -0.00003 -0.00103 0.00000 -0.00103 3.13836 D87 -3.10700 -0.00014 -0.00969 0.00000 -0.00969 -3.11669 D88 0.02009 -0.00005 -0.00454 0.00000 -0.00454 0.01555 D89 3.14087 0.00002 -0.00053 0.00000 -0.00053 3.14034 D90 0.00226 0.00001 -0.00070 0.00000 -0.00070 0.00157 D91 0.01370 -0.00008 -0.00566 0.00000 -0.00565 0.00805 D92 -3.12490 -0.00008 -0.00582 0.00000 -0.00582 -3.13072 D93 3.13523 0.00008 0.00468 0.00000 0.00468 3.13992 D94 -0.00159 0.00004 0.00285 0.00000 0.00285 0.00126 D95 -0.00934 0.00008 0.00484 0.00000 0.00484 -0.00450 D96 3.13702 0.00004 0.00301 0.00000 0.00300 3.14002 D97 0.00195 -0.00006 -0.00216 0.00000 -0.00216 -0.00020 D98 -3.13488 0.00001 0.00097 0.00000 0.00097 -3.13391 D99 3.13874 -0.00002 -0.00030 0.00000 -0.00030 3.13844 D100 0.00190 0.00006 0.00283 0.00000 0.00283 0.00473 D101 -3.13120 0.00003 0.00290 0.00000 0.00290 -3.12830 D102 0.00428 0.00009 0.00634 0.00000 0.00634 0.01062 D103 0.00260 -0.00006 -0.00335 0.00000 -0.00335 -0.00075 D104 3.13809 0.00000 0.00010 -0.00001 0.00009 3.13818 D105 -0.00761 -0.00012 -0.00401 0.00000 -0.00402 -0.01162 D106 3.12940 0.00000 -0.00124 -0.00001 -0.00124 3.12816 D107 -3.14126 -0.00003 0.00240 0.00000 0.00240 -3.13886 D108 -0.00425 0.00010 0.00517 0.00000 0.00517 0.00092 D109 3.14143 0.00002 0.00057 0.00000 0.00057 -3.14118 D110 0.00046 -0.00002 -0.00035 0.00000 -0.00035 0.00012 D111 0.00601 -0.00004 -0.00292 0.00001 -0.00291 0.00309 D112 -3.13495 -0.00008 -0.00384 0.00001 -0.00383 -3.13879 D113 3.14016 0.00002 0.00153 0.00000 0.00152 -3.14150 D114 -0.00158 0.00001 0.00096 0.00000 0.00096 -0.00062 D115 -0.00206 0.00006 0.00245 0.00000 0.00245 0.00039 D116 3.13938 0.00005 0.00188 0.00000 0.00188 3.14126 D117 0.00049 -0.00002 -0.00072 0.00000 -0.00072 -0.00023 D118 -3.14047 0.00001 -0.00041 0.00000 -0.00041 -3.14088 D119 -3.14095 0.00000 -0.00014 0.00000 -0.00014 -3.14109 D120 0.00127 0.00002 0.00017 0.00000 0.00017 0.00144 D121 3.13981 0.00006 -0.00044 0.00000 -0.00044 3.13937 D122 0.00273 -0.00006 -0.00317 0.00000 -0.00317 -0.00044 D123 -0.00239 0.00004 -0.00075 0.00000 -0.00075 -0.00314 D124 -3.13948 -0.00008 -0.00347 0.00000 -0.00347 3.14023 Item Value Threshold Converged? Maximum Force 0.003183 0.000002 NO RMS Force 0.000664 0.000001 NO Maximum Displacement 0.270513 0.000006 NO RMS Displacement 0.047043 0.000004 NO Predicted change in Energy=-3.294491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976873 7.971667 6.696890 2 9 0 -2.016943 10.811576 2.783796 3 9 0 2.367079 9.375219 -0.102735 4 8 0 1.104909 8.434471 4.445263 5 7 0 1.123598 11.229049 5.090357 6 7 0 2.131988 10.951722 5.962093 7 7 0 2.710171 12.671407 4.595569 8 7 0 -0.486138 7.370483 6.501425 9 7 0 3.756500 4.178588 12.018976 10 6 0 3.052658 11.841581 5.622097 11 6 0 1.492298 12.253214 4.288023 12 6 0 -0.101633 10.449339 5.099338 13 6 0 -0.045980 9.200638 4.160420 14 6 0 -1.344587 8.331289 4.371032 15 6 0 -1.359612 7.097163 3.445072 16 6 0 -1.466052 7.883978 5.808890 17 6 0 -2.189209 7.267993 8.064017 18 6 0 -0.867242 7.020396 7.787363 19 6 0 2.976441 4.663471 11.304180 20 6 0 0.121789 6.424077 8.703176 21 6 0 -0.119253 6.345752 10.086481 22 6 0 0.809604 5.768425 10.940904 23 6 0 2.014246 5.258829 10.425511 24 6 0 2.270105 5.339728 9.046621 25 6 0 1.332027 5.916427 8.199920 26 6 0 0.066102 9.652627 2.700953 27 6 0 1.181139 9.301688 1.931618 28 6 0 1.278835 9.730919 0.613838 29 6 0 0.301588 10.509804 0.007370 30 6 0 -0.815274 10.868121 0.761504 31 6 0 -0.909927 10.437954 2.077692 32 1 0 4.001831 11.898538 6.137056 33 1 0 0.851228 12.655796 3.516869 34 1 0 0.959429 8.016189 5.315987 35 1 0 -2.207917 8.958525 4.135377 36 1 0 -2.739779 7.060687 8.969392 37 1 0 -1.032834 6.754750 10.504452 38 1 0 0.614488 5.716145 12.006299 39 1 0 3.199317 4.948597 8.647107 40 1 0 1.528489 5.971234 7.135941 41 1 0 1.965326 8.698142 2.368523 42 1 0 0.415222 10.824762 -1.023403 43 1 0 -1.611450 11.473823 0.343794 44 1 0 -0.931384 11.097843 4.814963 45 1 0 -0.249504 10.125173 6.129793 46 1 0 -0.472646 6.483951 3.617407 47 1 0 -2.247843 6.489275 3.636537 48 1 0 -1.373693 7.401982 2.396207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929386 0.000000 3 F 8.761431 5.441951 0.000000 4 O 4.684544 4.261109 4.812730 0.000000 5 N 5.477714 3.918865 5.652534 2.868128 0.000000 6 N 5.959959 5.228273 6.270787 3.113232 1.361500 7 N 7.671088 5.393246 5.749490 4.533331 2.200552 8 N 2.569706 5.291998 7.468249 2.809146 4.412583 9 N 9.383515 12.752164 13.261649 9.083204 10.229708 10 C 7.244767 5.900654 6.271098 4.097202 2.092657 11 C 6.641369 4.081150 5.322298 3.841561 1.352256 12 C 4.118014 3.026774 5.857459 2.437878 1.452315 13 C 4.066225 2.893943 4.901818 1.411627 2.519354 14 C 2.864140 3.020464 5.906001 2.452792 3.873807 15 C 3.735587 3.829651 5.627140 2.977019 5.093700 16 C 1.754655 4.245645 7.201667 2.961817 4.290930 17 C 1.727602 6.361398 9.586240 5.030632 5.958801 18 C 2.558240 6.382048 8.846450 4.130208 5.380525 19 C 8.222726 11.633143 12.356764 8.047846 9.227754 20 C 4.002739 7.672247 9.554822 4.810200 6.094574 21 C 4.722173 8.767783 10.916943 6.138784 7.095952 22 C 6.099454 9.998057 11.721632 7.027685 8.009114 23 C 6.795099 10.270310 11.309868 6.831907 8.056093 24 C 6.322904 9.356435 10.000266 5.666358 7.186835 25 C 5.004970 8.031966 9.053655 4.526542 6.159284 26 C 5.296493 2.385183 3.637598 2.367623 3.051665 27 C 6.462649 3.637815 2.355940 2.660129 3.700765 28 C 7.629517 4.091294 1.350657 4.048560 4.723104 29 C 7.870205 3.629765 2.359165 4.964597 5.199016 30 C 6.949156 2.353056 3.619812 4.814544 4.756939 31 C 5.629550 1.365159 4.077062 3.698500 3.719840 32 H 8.027206 6.975061 6.926366 4.822248 3.134967 33 H 6.834322 3.487829 5.114834 4.329648 2.141415 34 H 4.171732 4.804682 5.761162 0.976875 3.224954 35 H 2.850708 2.301529 6.250265 3.368305 4.143219 36 H 2.459749 7.270024 10.664921 6.093985 6.880976 37 H 4.444964 8.776949 11.442844 6.641173 7.347243 38 H 6.795224 10.860129 12.770634 8.049787 8.858981 39 H 7.147560 9.796035 9.841105 5.847509 7.510203 40 H 4.949018 7.412162 8.042933 3.672425 5.656232 41 H 6.609679 4.527418 2.593638 2.263336 3.810824 42 H 8.902212 4.517783 2.599720 6.007950 6.167926 43 H 7.381823 2.560587 4.520201 5.782587 5.483636 44 H 4.183139 2.320781 6.166931 3.372939 2.077501 45 H 3.521041 3.845866 6.800981 2.744184 2.045575 46 H 4.238829 4.669914 5.501174 2.641696 5.218576 47 H 3.477748 4.411662 6.603660 3.959643 5.995471 48 H 4.624998 3.491321 4.912408 3.377593 5.304842 6 7 8 9 10 6 N 0.000000 7 N 2.271344 0.000000 8 N 4.468863 6.476765 0.000000 9 N 9.230396 11.328272 7.657123 0.000000 10 C 1.324794 1.363697 5.769490 10.006843 0.000000 11 C 2.214859 1.323891 5.714405 11.405868 2.093782 12 C 2.446589 3.619063 3.404856 10.103905 3.487286 13 C 3.325036 4.453309 3.003916 10.071581 4.325810 14 C 4.635161 5.943746 2.489709 10.087469 5.763946 15 C 5.777914 6.997070 3.190447 10.402139 6.834989 16 C 4.730794 6.467803 1.305187 8.920209 6.009680 17 C 6.054807 8.076568 2.313579 7.780589 7.372777 18 C 5.270893 7.410760 1.386160 6.881962 6.580108 19 C 8.294160 10.450044 6.510286 1.163845 9.155170 20 C 5.661625 7.912098 2.472441 5.408130 6.887117 21 C 6.579789 8.841362 3.746640 4.842788 7.758601 22 C 7.307792 9.566954 4.894335 3.517672 8.378796 23 C 7.234984 9.456154 5.109741 2.596440 8.214847 24 C 6.405300 8.588309 4.266013 3.520299 7.390118 25 C 5.567944 7.779485 2.881821 4.845961 6.686792 26 C 4.073152 4.437759 4.467296 11.419706 4.716367 27 C 4.457740 4.559559 5.233784 11.603164 4.855232 28 C 5.551762 5.152609 6.584107 12.924564 5.716993 29 C 6.245348 5.614745 7.255935 14.010688 6.392744 30 C 5.978250 5.511865 6.729672 13.870171 6.287598 31 C 4.960422 4.942988 5.399851 12.640583 5.498642 32 H 2.103185 2.154505 6.385759 9.708491 1.081367 33 H 3.243969 2.149304 6.215357 12.352711 3.152971 34 H 3.226407 5.025451 1.977843 8.214672 4.371377 35 H 5.113169 6.179390 3.329352 10.980583 6.180291 36 H 6.922291 8.961723 3.356446 7.733569 8.222752 37 H 6.947208 9.161431 4.086837 5.645184 8.148894 38 H 8.139195 10.377210 5.852508 3.498068 9.177345 39 H 6.662282 8.734760 4.904290 3.503265 7.528972 40 H 5.152416 7.262382 2.533620 5.658767 6.251063 41 H 4.245014 4.615340 4.985301 10.805827 4.652875 42 H 7.194481 6.344268 8.328717 15.014639 7.221680 43 H 6.771351 6.179661 7.484660 14.776508 7.053342 44 H 3.274371 3.973055 4.115290 11.034045 4.132457 45 H 2.526422 4.194858 2.789699 9.278599 3.756073 46 H 5.678261 7.026503 3.017231 9.684355 6.719431 47 H 6.671174 7.982507 3.476739 10.566773 7.790054 48 H 6.132373 7.020113 4.200186 11.371316 7.050460 11 12 13 14 15 11 C 0.000000 12 C 2.540239 0.000000 13 C 3.420643 1.563303 0.000000 14 C 4.841106 2.561543 1.576866 0.000000 15 C 5.952212 3.944134 2.581078 1.542950 0.000000 16 C 5.491366 2.991017 2.543159 1.510720 2.493600 17 C 7.257000 4.823718 4.854547 3.934732 4.695963 18 C 6.722738 4.423719 4.310760 3.690205 4.370791 19 C 10.441904 9.025014 8.986336 8.955038 9.299989 20 C 7.439806 5.407430 5.326732 4.955318 5.504112 21 C 8.433110 6.458432 6.578294 6.173342 6.797898 22 C 9.315546 7.540902 7.647685 7.373739 7.915715 23 C 9.320012 7.732170 7.683343 7.574858 7.967993 24 C 8.428851 6.878540 6.644234 6.623938 6.902230 25 C 7.448725 5.675939 5.385398 5.258916 5.589959 26 C 3.363908 2.532811 1.531959 2.554436 3.019399 27 C 3.789587 3.605142 2.546289 3.643036 3.688617 28 C 4.461745 4.747791 3.822901 4.791431 4.681235 29 C 4.772971 5.108265 4.368356 5.147560 5.120889 30 C 4.436181 4.416046 3.863281 4.443466 4.660254 31 C 3.735160 3.127909 2.571986 3.144262 3.637696 32 H 3.137272 4.473863 5.250764 6.665455 7.684078 33 H 1.080611 2.877604 3.627293 4.924690 5.982590 34 H 4.392385 2.663270 1.936260 2.510123 3.118154 35 H 4.956800 2.754665 2.175596 1.092840 2.158891 36 H 8.172395 5.781012 5.912881 4.970503 5.694234 37 H 8.674872 6.613047 6.870444 6.340465 7.075230 38 H 10.152616 8.403694 8.610211 8.305073 8.893755 39 H 8.675999 7.330832 6.981559 7.097498 7.243020 40 H 6.897480 5.182516 4.664947 4.633480 4.819891 41 H 4.067772 3.846603 2.740209 3.885891 3.844126 42 H 5.604624 6.155975 5.451834 6.197925 6.083774 43 H 5.079137 5.093555 4.710063 5.115211 5.369963 44 H 2.736198 1.090832 2.193571 2.832249 4.250343 45 H 3.309766 1.090316 2.185090 2.740523 4.196298 46 H 6.131487 4.249479 2.803087 2.177358 1.091988 47 H 6.901890 4.735833 3.531876 2.179075 1.093225 48 H 5.943679 4.267486 2.847882 2.182749 1.092351 16 17 18 19 20 16 C 0.000000 17 C 2.447037 0.000000 18 C 2.240246 1.373113 0.000000 19 C 7.765669 6.630696 5.718128 0.000000 20 C 3.609631 2.541934 1.473937 4.244290 0.000000 21 C 4.741075 3.037368 2.510095 3.727758 1.406333 22 C 5.999312 4.417925 3.784714 2.459283 2.431131 23 C 6.349572 5.223258 4.285546 1.432596 2.811696 24 C 5.560124 4.956732 3.775357 2.460245 2.430849 25 C 4.173431 3.774162 2.495142 3.729668 1.405578 26 C 3.890358 6.287715 5.802701 10.362300 6.815666 27 C 4.904158 7.287076 6.609834 10.610424 7.433496 28 C 6.159071 8.578956 7.963168 11.951749 8.815403 29 C 6.608869 9.034543 8.606418 12.998168 9.609502 30 C 5.899553 8.256834 8.010642 12.807139 9.148648 31 C 4.555646 6.893570 6.654463 11.557535 7.814902 32 H 6.791328 7.967691 7.087147 8.949682 7.183970 33 H 5.778702 7.677841 7.276538 11.359402 8.140281 34 H 2.478586 4.245631 3.230484 7.153147 3.835297 35 H 2.122655 4.276969 4.346351 9.834470 5.719768 36 H 3.505561 1.079725 2.214771 6.623673 2.943588 37 H 4.848828 2.748881 2.735061 4.592090 2.164970 38 H 6.887381 5.080407 4.657898 2.679537 3.413875 39 H 6.199807 5.895405 4.644180 2.681606 3.413409 40 H 3.793010 4.045267 2.695295 4.602286 2.154088 41 H 4.926798 7.193340 6.340513 9.856312 6.978382 42 H 7.672524 10.100241 9.682330 14.017512 10.679815 43 H 6.540291 8.810485 8.705951 13.695244 9.918836 44 H 3.406272 5.177473 5.046272 9.938923 6.170208 45 H 2.570199 3.958175 3.573343 8.186036 4.523081 46 H 2.783798 4.830492 4.222797 8.619561 5.120740 47 H 2.697316 4.495823 4.406531 9.456187 5.593768 48 H 3.447790 5.727747 5.428321 10.284702 6.555198 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418297 1.405873 0.000000 24 C 2.793282 2.430051 1.404758 0.000000 25 C 2.418604 2.794248 2.418907 1.389055 0.000000 26 C 8.094184 9.139837 9.097775 7.982871 6.767599 27 C 8.770996 9.684483 9.443780 8.216218 7.125614 28 C 10.156031 11.071126 10.807837 9.559132 8.491279 29 C 10.913520 11.928157 11.791675 10.597774 9.448746 30 C 10.387082 11.500753 11.526637 10.427169 9.190224 31 C 9.028400 10.164538 10.249889 9.201657 7.934246 32 H 7.963337 8.416981 8.150281 7.381222 6.867963 33 H 9.160693 10.126891 10.188084 9.279883 8.220781 34 H 5.168320 6.059256 5.901093 4.774824 3.586767 35 H 6.826767 8.099221 8.430907 7.567608 6.189191 36 H 2.937035 4.260859 5.288451 5.297791 4.298956 37 H 1.084716 2.134925 3.395394 3.877752 3.406790 38 H 2.149530 1.084375 2.160405 3.412103 3.878594 39 H 3.877725 3.412382 2.159481 1.084449 2.150219 40 H 3.400148 3.877586 3.400699 2.144643 1.083353 41 H 8.333432 9.132615 8.760498 7.481232 6.491856 42 H 11.990693 12.994873 12.830203 11.616005 10.488182 43 H 11.110523 12.276474 12.385993 11.332819 10.063172 44 H 7.143587 8.304270 8.616790 7.830220 6.589996 45 H 5.473241 6.576454 6.874522 6.144656 4.949768 46 H 6.480194 7.469254 7.350907 6.189370 4.957657 47 H 6.793621 7.951188 8.109844 7.141592 5.828216 48 H 7.863178 8.969233 8.974461 7.858637 6.573499 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415140 1.389362 0.000000 29 C 2.836476 2.436367 1.389056 0.000000 30 C 2.452695 2.794378 2.387536 1.394450 0.000000 31 C 1.399224 2.384324 2.726435 2.399826 1.387931 32 H 5.686904 5.690838 6.528339 7.293382 7.291283 33 H 3.209543 3.724500 4.143108 4.150177 3.683076 34 H 3.211599 3.627067 5.015229 5.901888 5.659188 35 H 2.776780 4.057094 5.015502 5.073906 4.119348 36 H 7.340602 8.362173 9.648558 10.072942 9.250389 37 H 8.396425 9.213146 10.584216 11.228083 10.577911 38 H 10.118600 10.708707 12.097435 12.924835 12.451204 39 H 8.203760 8.253498 9.544226 10.675622 10.646147 40 H 5.946456 6.188501 7.532289 8.539345 8.372943 41 H 2.151419 1.081713 2.148678 3.409573 3.875959 42 H 3.920027 3.411529 2.150088 1.083792 2.168385 43 H 3.418645 3.877874 3.385910 2.168462 1.084090 44 H 2.748211 4.000325 4.939939 4.997895 4.061623 45 H 3.475608 4.511047 5.737335 6.159197 5.448908 46 H 3.342251 3.676483 4.757300 5.462536 5.243522 47 H 4.029448 4.751246 5.664134 5.986243 5.430687 48 H 2.689104 3.217436 3.954325 4.262824 3.872751 31 32 33 34 35 31 C 0.000000 32 H 6.537363 0.000000 33 H 3.176748 4.167147 0.000000 34 H 4.454885 5.000300 4.977398 0.000000 35 H 2.847377 7.156212 4.838464 3.509119 0.000000 36 H 7.889856 8.767910 8.598290 5.286255 5.220380 37 H 9.197358 8.419059 9.338006 5.699167 6.841240 38 H 11.099395 9.173009 10.967462 7.083040 8.968301 39 H 9.496113 7.432770 9.551638 5.052086 8.103913 40 H 7.175190 6.499856 7.631496 2.796051 5.646948 41 H 3.373220 5.347123 4.268834 3.188171 4.539331 42 H 3.394470 8.080156 4.914963 6.955006 6.080847 43 H 2.138120 8.077820 4.186914 6.579313 4.588964 44 H 2.815771 5.169686 2.699995 3.650040 2.582258 45 H 4.117466 4.606378 3.800400 2.563515 3.028886 46 H 4.265686 7.462394 6.313036 2.698846 3.066427 47 H 4.451077 8.635459 6.902503 3.929200 2.519450 48 H 3.087662 7.944131 5.814527 3.787588 2.478602 36 37 38 39 40 36 H 0.000000 37 H 2.315960 0.000000 38 H 4.720350 2.459250 0.000000 39 H 6.311707 4.962159 4.307510 0.000000 40 H 4.771431 4.303619 4.961941 2.474081 0.000000 41 H 8.269869 8.885892 10.178595 7.416363 5.509548 42 H 11.134552 12.310699 13.996814 11.653294 9.558817 43 H 9.754478 11.217995 13.195441 11.604613 9.288216 44 H 6.068625 7.158425 9.114149 8.340339 6.141664 45 H 4.863730 5.577723 7.397251 6.710303 4.629125 46 H 5.840913 6.915095 8.493815 6.413931 4.080135 47 H 5.385894 6.979612 8.879391 7.559832 5.174445 48 H 6.722309 8.141175 9.957348 8.124363 5.738883 41 42 43 44 45 41 H 0.000000 42 H 4.293075 0.000000 43 H 4.959562 2.529409 0.000000 44 H 4.487155 5.997869 4.538193 0.000000 45 H 4.592281 7.217999 6.095206 1.771956 0.000000 46 H 3.522223 6.416234 6.075544 4.788797 4.429489 47 H 4.923185 6.899522 6.007734 4.935651 4.840397 48 H 3.581877 5.158427 4.566050 4.439077 4.755969 46 47 48 46 H 0.000000 47 H 1.775309 0.000000 48 H 1.773696 1.770760 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275643 0.0713024 0.0647600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3161397788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= -0.060483 -0.001782 0.011754 Rot= 0.999998 0.000423 -0.000648 0.001590 Ang= 0.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 3295 3034. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3681. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2951 905. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001126 -0.000000474 0.000000140 2 9 0.000000781 0.000000151 0.000000452 3 9 0.000002680 -0.000000131 -0.000001071 4 8 0.000001710 -0.000000603 0.000004541 5 7 0.000003212 0.000001917 0.000000106 6 7 -0.000000343 -0.000000101 -0.000000486 7 7 0.000002099 0.000000345 0.000002200 8 7 0.000001611 -0.000000234 -0.000000495 9 7 0.000000510 -0.000001747 0.000000399 10 6 0.000002661 0.000000521 0.000001231 11 6 -0.000004296 -0.000001767 -0.000001284 12 6 -0.000002706 -0.000000054 0.000000553 13 6 -0.000001509 0.000000005 -0.000000270 14 6 0.000000077 0.000000559 -0.000000430 15 6 -0.000000063 -0.000000131 -0.000001005 16 6 -0.000002490 0.000001073 -0.000000156 17 6 -0.000000296 -0.000000515 0.000000191 18 6 -0.000000756 -0.000000034 0.000000164 19 6 -0.000002172 0.000000129 -0.000002107 20 6 0.000000067 -0.000000725 -0.000000485 21 6 -0.000001303 -0.000000046 0.000000586 22 6 -0.000000420 -0.000000992 0.000001208 23 6 -0.000000748 -0.000000631 -0.000000830 24 6 0.000001458 -0.000001355 -0.000000739 25 6 -0.000000055 -0.000000362 -0.000000698 26 6 -0.000000277 0.000000458 0.000000392 27 6 0.000001074 0.000000293 0.000000058 28 6 -0.000003165 0.000001904 0.000001778 29 6 0.000000686 0.000000752 -0.000000313 30 6 -0.000000149 0.000000920 0.000000436 31 6 0.000000265 0.000000886 -0.000000478 32 1 -0.000000148 -0.000000505 0.000000643 33 1 0.000000484 -0.000000300 0.000001411 34 1 -0.000000747 0.000000219 -0.000003839 35 1 0.000000801 0.000000092 0.000000179 36 1 -0.000000233 -0.000000002 -0.000001081 37 1 0.000000489 -0.000001141 -0.000000479 38 1 -0.000000634 -0.000000773 -0.000001168 39 1 -0.000001039 -0.000000343 -0.000000496 40 1 -0.000000096 -0.000000629 0.000000217 41 1 -0.000000149 0.000000249 -0.000000168 42 1 0.000000003 0.000000850 0.000000933 43 1 0.000001094 0.000000417 0.000000438 44 1 0.000000918 -0.000000337 0.000000413 45 1 -0.000000195 -0.000000025 -0.000000512 46 1 -0.000000680 0.000000658 -0.000000326 47 1 0.000000953 0.000001294 -0.000000506 48 1 -0.000000093 0.000000268 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004541 RMS 0.000001165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003371 RMS 0.000000587 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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 23 24 25 26 27 21 28 29 30 DE= -3.25D-04 DEPred=-3.29D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 8.4090D-02 6.7889D-01 Trust test= 9.87D-01 RLast= 2.26D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00024 0.00229 0.00244 0.00344 0.00400 Eigenvalues --- 0.00754 0.00919 0.01335 0.01441 0.01565 Eigenvalues --- 0.01744 0.01861 0.01942 0.02001 0.02023 Eigenvalues --- 0.02084 0.02092 0.02117 0.02133 0.02143 Eigenvalues --- 0.02150 0.02161 0.02167 0.02178 0.02189 Eigenvalues --- 0.02197 0.02218 0.02226 0.02261 0.02417 Eigenvalues --- 0.02424 0.02487 0.02791 0.04145 0.04262 Eigenvalues --- 0.04658 0.05022 0.05183 0.05504 0.05545 Eigenvalues --- 0.05681 0.05866 0.06400 0.06895 0.07066 Eigenvalues --- 0.07693 0.08099 0.08384 0.09737 0.12152 Eigenvalues --- 0.14514 0.14991 0.15729 0.15746 0.15946 Eigenvalues --- 0.15971 0.16002 0.16005 0.16005 0.16012 Eigenvalues --- 0.16040 0.16137 0.16290 0.16650 0.17862 Eigenvalues --- 0.19195 0.19655 0.21003 0.21318 0.21905 Eigenvalues --- 0.22144 0.22493 0.22906 0.23032 0.23072 Eigenvalues --- 0.23954 0.24507 0.24595 0.24980 0.25018 Eigenvalues --- 0.25123 0.25505 0.25683 0.25976 0.26734 Eigenvalues --- 0.27712 0.28258 0.28796 0.29905 0.30366 Eigenvalues --- 0.31932 0.33075 0.33452 0.34209 0.34422 Eigenvalues --- 0.34505 0.34650 0.34909 0.35305 0.35364 Eigenvalues --- 0.35392 0.35436 0.35450 0.35502 0.35544 Eigenvalues --- 0.35696 0.35943 0.35986 0.36089 0.36558 Eigenvalues --- 0.37919 0.38332 0.40809 0.40856 0.41643 Eigenvalues --- 0.42811 0.43227 0.44176 0.44822 0.45743 Eigenvalues --- 0.46037 0.46503 0.46819 0.46979 0.47507 Eigenvalues --- 0.48007 0.48734 0.49153 0.49504 0.51078 Eigenvalues --- 0.51587 0.52230 0.54601 0.57712 0.63526 Eigenvalues --- 0.66389 0.73591 1.26197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 RFO step: Lambda=-1.64055551D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00666 0.00004 0.99330 Iteration 1 RMS(Cart)= 0.00007635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31582 0.00000 -0.00001 0.00000 -0.00001 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55237 0.00000 0.00001 0.00000 0.00001 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84603 0.00000 0.00000 0.00000 -0.00001 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74448 0.00000 0.00001 0.00000 0.00001 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50179 0.00000 0.00001 0.00000 0.00001 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95422 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97985 0.00000 0.00000 0.00000 0.00000 2.97984 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06517 0.00000 0.00000 0.00000 0.00000 2.06516 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06425 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04982 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65672 0.00000 0.00000 0.00000 0.00000 2.65672 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62494 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55835 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86590 0.00000 0.00000 0.00000 0.00000 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10775 0.00000 0.00001 0.00000 0.00001 2.10776 A5 2.26569 0.00000 -0.00002 0.00000 -0.00001 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89751 0.00000 -0.00001 0.00000 -0.00001 1.89751 A17 1.85447 0.00000 0.00001 0.00000 0.00001 1.85447 A18 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91916 0.00000 -0.00001 0.00000 -0.00001 1.91916 A22 1.92329 0.00000 0.00000 0.00000 0.00001 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00001 1.86787 A24 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93540 0.00000 0.00000 0.00000 0.00000 1.93539 A29 1.88111 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13661 0.00000 0.00001 0.00000 0.00001 2.13663 A41 2.16655 0.00000 -0.00001 0.00000 -0.00001 2.16654 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.24624 0.00000 0.00000 0.00000 0.00001 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20655 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09275 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09080 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09083 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08232 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10371 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13995 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12194 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15171 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D2 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11204 D5 1.23316 0.00000 0.00012 0.00001 0.00012 1.23328 D6 -0.87123 0.00000 0.00012 0.00001 0.00013 -0.87111 D7 -2.96887 0.00000 0.00012 0.00001 0.00013 -2.96874 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 3.11984 0.00000 0.00002 0.00000 0.00002 3.11986 D10 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D11 -3.13553 0.00000 0.00001 0.00000 0.00001 -3.13552 D12 -3.11834 0.00000 -0.00003 0.00000 -0.00002 -3.11836 D13 0.03187 0.00000 -0.00002 0.00000 -0.00002 0.03185 D14 -1.56242 0.00000 0.00003 -0.00001 0.00002 -1.56240 D15 2.57633 0.00000 0.00004 -0.00001 0.00002 2.57636 D16 0.53799 0.00000 0.00004 -0.00001 0.00002 0.53801 D17 1.55085 0.00000 0.00006 -0.00001 0.00005 1.55089 D18 -0.59359 0.00000 0.00007 -0.00002 0.00005 -0.59354 D19 -2.63193 0.00000 0.00007 -0.00002 0.00005 -2.63188 D20 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D21 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D25 3.13513 0.00000 0.00000 0.00000 0.00000 3.13512 D26 -0.00717 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D28 0.01242 0.00000 0.00000 0.00000 0.00000 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90986 0.00000 0.00006 -0.00001 0.00005 0.90991 D31 3.02347 0.00000 0.00006 -0.00001 0.00005 3.02352 D32 -1.14114 0.00000 0.00006 -0.00001 0.00005 -1.14109 D33 3.03989 0.00000 0.00005 0.00000 0.00005 3.03994 D34 -1.12969 0.00000 0.00005 0.00000 0.00005 -1.12964 D35 0.98889 0.00000 0.00005 0.00000 0.00004 0.98893 D36 -1.15731 0.00000 0.00005 0.00000 0.00005 -1.15727 D37 0.95629 0.00000 0.00005 0.00000 0.00005 0.95634 D38 3.07487 0.00000 0.00005 0.00000 0.00004 3.07491 D39 -1.05215 0.00000 -0.00001 0.00000 -0.00002 -1.05217 D40 1.08382 0.00000 -0.00001 0.00000 -0.00002 1.08381 D41 -3.13620 0.00000 -0.00001 0.00000 -0.00002 -3.13622 D42 3.11994 0.00000 -0.00001 0.00000 -0.00001 3.11993 D43 -1.02727 0.00000 -0.00001 0.00000 -0.00001 -1.02728 D44 1.03589 0.00000 -0.00001 0.00000 -0.00001 1.03588 D45 1.00849 0.00000 -0.00001 0.00000 -0.00001 1.00848 D46 -3.13871 0.00000 -0.00001 0.00000 -0.00001 -3.13872 D47 -1.07556 0.00000 -0.00001 0.00000 -0.00001 -1.07557 D48 -0.01458 0.00000 0.00002 0.00000 0.00002 -0.01456 D49 -3.14130 0.00000 0.00001 0.00000 0.00002 -3.14129 D50 2.06812 0.00000 0.00001 0.00000 0.00002 2.06814 D51 -1.05860 0.00000 0.00001 0.00000 0.00001 -1.05859 D52 -2.10886 0.00000 0.00001 0.00000 0.00001 -2.10885 D53 1.04760 0.00000 0.00001 0.00000 0.00001 1.04761 D54 1.00684 0.00000 0.00000 0.00000 0.00000 1.00684 D55 3.10218 0.00000 0.00000 0.00000 0.00000 3.10218 D56 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 0.00000 0.00000 0.00000 0.95221 D59 3.04264 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08051 0.00000 0.00000 0.00000 0.00000 3.08051 D61 -1.10734 0.00000 0.00000 0.00000 0.00000 -1.10734 D62 0.98309 0.00000 0.00000 0.00000 0.00000 0.98309 D63 2.35674 0.00000 -0.00003 -0.00001 -0.00004 2.35671 D64 -0.81460 0.00000 -0.00003 -0.00001 -0.00004 -0.81464 D65 -1.76871 0.00000 -0.00003 -0.00001 -0.00004 -1.76874 D66 1.34313 0.00000 -0.00003 -0.00001 -0.00004 1.34309 D67 0.29761 0.00000 -0.00003 -0.00001 -0.00003 0.29758 D68 -2.87374 0.00000 -0.00003 -0.00001 -0.00004 -2.87377 D69 -0.01182 0.00000 0.00000 0.00000 0.00000 -0.01183 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10424 0.00000 0.00000 0.00000 0.00000 3.10424 D72 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02286 D73 2.87686 0.00000 -0.00001 0.00001 0.00000 2.87686 D74 -0.26771 0.00000 -0.00001 0.00001 0.00000 -0.26771 D75 -0.27997 0.00000 -0.00001 0.00001 0.00000 -0.27997 D76 2.85864 0.00000 -0.00001 0.00001 0.00000 2.85865 D77 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D78 -0.03264 0.00000 0.00000 0.00000 0.00001 -0.03263 D79 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D80 3.11189 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D82 0.00275 0.00000 -0.00001 0.00000 -0.00001 0.00275 D83 0.00770 0.00000 0.00000 0.00000 0.00000 0.00769 D84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11669 0.00000 0.00000 0.00000 0.00000 -3.11669 D88 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01062 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.13818 0.00000 0.00001 0.00000 0.00001 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00001 0.00000 0.00001 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 -0.00001 0.00000 -0.00001 0.00309 D112 -3.13879 0.00000 -0.00001 0.00000 -0.00001 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000399 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-3.929114D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976849 7.971744 6.696935 2 9 0 -2.016899 10.811583 2.783792 3 9 0 2.367123 9.375141 -0.102697 4 8 0 1.104926 8.434494 4.445326 5 7 0 1.123574 11.229117 5.090323 6 7 0 2.132014 10.951834 5.962013 7 7 0 2.710045 12.671571 4.595491 8 7 0 -0.486140 7.370473 6.501434 9 7 0 3.756473 4.178466 12.018934 10 6 0 3.052623 11.841749 5.621992 11 6 0 1.492179 12.253313 4.287988 12 6 0 -0.101633 10.449362 5.099348 13 6 0 -0.045963 9.200650 4.160448 14 6 0 -1.344573 8.331304 4.371055 15 6 0 -1.359595 7.097173 3.445103 16 6 0 -1.466049 7.884004 5.808914 17 6 0 -2.189192 7.268042 8.064050 18 6 0 -0.867237 7.020400 7.787379 19 6 0 2.976417 4.663367 11.304148 20 6 0 0.121786 6.424049 8.703178 21 6 0 -0.119243 6.345735 10.086488 22 6 0 0.809608 5.768382 10.940900 23 6 0 2.014227 5.258750 10.425490 24 6 0 2.270073 5.339634 9.046597 25 6 0 1.332001 5.916359 8.199907 26 6 0 0.066134 9.652616 2.700976 27 6 0 1.181172 9.301654 1.931652 28 6 0 1.278875 9.730863 0.613866 29 6 0 0.301639 10.509746 0.007379 30 6 0 -0.815223 10.868085 0.761502 31 6 0 -0.909885 10.437942 2.077696 32 1 0 4.001813 11.898750 6.136912 33 1 0 0.851052 12.655870 3.516872 34 1 0 0.959384 8.016135 5.316000 35 1 0 -2.207897 8.958543 4.135388 36 1 0 -2.739761 7.060759 8.969430 37 1 0 -1.032805 6.754759 10.504469 38 1 0 0.614502 5.716111 12.006296 39 1 0 3.199266 4.948473 8.647070 40 1 0 1.528451 5.971153 7.135926 41 1 0 1.965348 8.698103 2.368568 42 1 0 0.415278 10.824685 -1.023398 43 1 0 -1.611390 11.473787 0.343777 44 1 0 -0.931407 11.097838 4.814982 45 1 0 -0.249472 10.125204 6.129810 46 1 0 -0.472634 6.483958 3.617447 47 1 0 -2.247829 6.489293 3.636567 48 1 0 -1.373669 7.401985 2.396237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929389 0.000000 3 F 8.761424 5.441951 0.000000 4 O 4.684525 4.261108 4.812740 0.000000 5 N 5.477696 3.918800 5.652530 2.868150 0.000000 6 N 5.959994 5.228216 6.270721 3.113237 1.361499 7 N 7.671063 5.393126 5.749523 4.533407 2.200551 8 N 2.569704 5.292005 7.468222 2.809130 4.412657 9 N 9.383511 12.752173 13.261586 9.083172 10.229833 10 C 7.244790 5.900565 6.271055 4.097249 2.092658 11 C 6.641316 4.081031 5.322360 3.841627 1.352253 12 C 4.117978 3.026755 5.857472 2.437873 1.452319 13 C 4.066210 2.893937 4.901820 1.411630 2.519358 14 C 2.864145 3.020465 5.905991 2.452797 3.873812 15 C 3.735612 3.829650 5.627117 2.977036 5.093706 16 C 1.754650 4.245648 7.201656 2.961812 4.290956 17 C 1.727601 6.361407 9.586221 5.030605 5.958824 18 C 2.558239 6.382059 8.846422 4.130182 5.380589 19 C 8.222721 11.633152 12.356705 8.047814 9.227877 20 C 4.002738 7.672259 9.554785 4.810172 6.094668 21 C 4.722170 8.767797 10.916904 6.138746 7.096032 22 C 6.099451 9.998071 11.721586 7.027649 8.009210 23 C 6.795094 10.270320 11.309815 6.831876 8.056212 24 C 6.322904 9.356446 10.000215 5.666340 7.186972 25 C 5.004970 8.031977 9.053611 4.526527 6.159411 26 C 5.296486 2.385181 3.637599 2.367630 3.051641 27 C 6.462640 3.637813 2.355941 2.660139 3.700761 28 C 7.629509 4.091290 1.350661 4.048570 4.723087 29 C 7.870203 3.629765 2.359167 4.964607 5.198980 30 C 6.949157 2.353056 3.619814 4.814551 4.756887 31 C 5.629551 1.365159 4.077063 3.698506 3.719790 32 H 8.027249 6.974972 6.926293 4.822290 3.134966 33 H 6.834228 3.487684 5.114972 4.329723 2.141412 34 H 4.171676 4.804671 5.761155 0.976873 3.225080 35 H 2.850716 2.301532 6.250258 3.368306 4.143200 36 H 2.459744 7.270030 10.664901 6.093954 6.880991 37 H 4.444961 8.776965 11.442809 6.641131 7.347301 38 H 6.795219 10.860142 12.770587 8.049744 8.859067 39 H 7.147559 9.796044 9.841050 5.847500 7.510355 40 H 4.949021 7.412175 8.042895 3.672430 5.656376 41 H 6.609665 4.527416 2.593637 2.263347 3.810849 42 H 8.902210 4.517782 2.599725 6.007959 6.167888 43 H 7.381829 2.560591 4.520201 5.782593 5.483575 44 H 4.183066 2.320769 6.166973 3.372937 2.077497 45 H 3.521024 3.845875 6.800978 2.744153 2.045583 46 H 4.238849 4.669912 5.501148 2.641718 5.218599 47 H 3.477784 4.411661 6.603635 3.959655 5.995473 48 H 4.625020 3.491319 4.912387 3.377614 5.304834 6 7 8 9 10 6 N 0.000000 7 N 2.271343 0.000000 8 N 4.468988 6.476871 0.000000 9 N 9.230584 11.328520 7.657120 0.000000 10 C 1.324796 1.363697 5.769625 10.007107 0.000000 11 C 2.214858 1.323894 5.714474 11.406038 2.093785 12 C 2.446599 3.619063 3.404886 10.103950 3.487295 13 C 3.325036 4.453329 3.003917 10.071577 4.325824 14 C 4.635190 5.943755 2.489702 10.087458 5.763974 15 C 5.777939 6.997091 3.190419 10.402096 6.835021 16 C 4.730865 6.467841 1.305189 8.920207 6.009750 17 C 6.054891 8.076606 2.313579 7.780586 7.372860 18 C 5.271019 7.410860 1.386160 6.881958 6.580244 19 C 8.294349 10.450281 6.510283 1.163846 9.155429 20 C 5.661788 7.912251 2.472442 5.408126 6.887307 21 C 6.579939 8.841500 3.746640 4.842786 7.758778 22 C 7.307958 9.567126 4.894336 3.517671 8.379003 23 C 7.235172 9.456372 5.109739 2.596440 8.215092 24 C 6.405506 8.588552 4.266014 3.520296 7.390386 25 C 5.568141 7.779699 2.881822 4.845957 6.687035 26 C 4.073106 4.437741 4.467288 11.419688 4.716328 27 C 4.457690 4.559587 5.233765 11.603124 4.855205 28 C 5.551692 5.152606 6.584085 12.924519 5.716935 29 C 6.245269 5.614684 7.255920 14.010655 6.392654 30 C 5.978172 5.511765 6.729666 13.870155 6.287497 31 C 4.960358 4.942902 5.399850 12.640576 5.498561 32 H 2.103185 2.154506 6.385913 9.708819 1.081367 33 H 3.243967 2.149307 6.215393 12.352851 3.152973 34 H 3.226565 5.025638 1.977795 8.214666 4.371568 35 H 5.113179 6.179355 3.329352 10.980581 6.180286 36 H 6.922371 8.961749 3.356446 7.733572 8.222829 37 H 6.947333 9.161530 4.086837 5.645181 8.149035 38 H 8.139349 10.377368 5.852507 3.498070 9.177539 39 H 6.662500 8.735038 4.904290 3.503264 7.529267 40 H 5.152624 7.262615 2.533624 5.658762 6.251319 41 H 4.244989 4.615432 4.985276 10.805777 4.652897 42 H 7.194395 6.344199 8.328699 15.014601 7.221580 43 H 6.771269 6.179528 7.484658 14.776500 7.053224 44 H 3.274378 3.973033 4.115292 11.034077 4.132452 45 H 2.526450 4.194862 2.789741 9.278635 3.756093 46 H 5.678300 7.026562 3.017196 9.684298 6.719491 47 H 6.671207 7.982520 3.476706 10.566723 7.790089 48 H 6.132373 7.020113 4.200160 11.371268 7.050466 11 12 13 14 15 11 C 0.000000 12 C 2.540232 0.000000 13 C 3.420658 1.563302 0.000000 14 C 4.841096 2.561539 1.576865 0.000000 15 C 5.952214 3.944131 2.581078 1.542949 0.000000 16 C 5.491375 2.991017 2.543156 1.510720 2.493599 17 C 7.257001 4.823708 4.854535 3.934733 4.695966 18 C 6.722794 4.423736 4.310755 3.690202 4.370774 19 C 10.442066 9.025058 8.986332 8.955026 9.299946 20 C 7.439906 5.407463 5.326730 4.955313 5.504084 21 C 8.433194 6.458454 6.578287 6.173337 6.797877 22 C 9.315657 7.540933 7.647679 7.373733 7.915687 23 C 9.320160 7.732212 7.683340 7.574847 7.967953 24 C 8.429023 6.878596 6.644240 6.623930 6.902186 25 C 7.448876 5.675993 5.385405 5.258909 5.589918 26 C 3.363902 2.532812 1.531959 2.554432 3.019390 27 C 3.789635 3.605152 2.546290 3.643027 3.688599 28 C 4.461773 4.747799 3.822900 4.791421 4.681213 29 C 4.772947 5.108270 4.368357 5.147552 5.120869 30 C 4.436109 4.416045 3.863281 4.443460 4.660240 31 C 3.735087 3.127904 2.571986 3.144260 3.637689 32 H 3.137275 4.473872 5.250775 6.665490 7.684118 33 H 1.080609 2.877589 3.627309 4.924659 5.982577 34 H 4.392534 2.663323 1.936259 2.510074 3.118078 35 H 4.956749 2.754652 2.175592 1.092838 2.158890 36 H 8.172382 5.780993 5.912866 4.970502 5.694240 37 H 8.674923 6.613056 6.870432 6.340463 7.075217 38 H 10.152714 8.403716 8.610201 8.305066 8.893729 39 H 8.676199 7.330897 6.981569 7.097488 7.242969 40 H 6.897651 5.182584 4.664965 4.633475 4.819845 41 H 4.067872 3.846619 2.740212 3.885881 3.844106 42 H 5.604598 6.155980 5.451834 6.197915 6.083751 43 H 5.079036 5.093552 4.710063 5.115208 5.369950 44 H 2.736168 1.090830 2.193570 2.832223 4.250322 45 H 3.309759 1.090315 2.185086 2.740537 4.196307 46 H 6.131523 4.249483 2.803090 2.177358 1.091987 47 H 6.901879 4.735825 3.531872 2.179071 1.093223 48 H 5.943668 4.267481 2.847884 2.182747 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447035 0.000000 18 C 2.240247 1.373113 0.000000 19 C 7.765668 6.630692 5.718124 0.000000 20 C 3.609633 2.541934 1.473937 4.244286 0.000000 21 C 4.741075 3.037366 2.510094 3.727756 1.406333 22 C 5.999312 4.417923 3.784713 2.459282 2.431131 23 C 6.349571 5.223254 4.285543 1.432595 2.811692 24 C 5.560127 4.956733 3.775357 2.460243 2.430850 25 C 4.173435 3.774163 2.495143 3.729665 1.405579 26 C 3.890354 6.287706 5.802692 10.362283 6.815657 27 C 4.904149 7.287059 6.609813 10.610386 7.433470 28 C 6.159060 8.578940 7.963146 11.951706 8.815375 29 C 6.608862 9.034536 8.606405 12.998137 9.609485 30 C 5.899550 8.256834 8.010639 12.807125 9.148643 31 C 4.555646 6.893572 6.654464 11.557529 7.814903 32 H 6.791413 7.967801 7.087312 8.950001 7.184196 33 H 5.778679 7.677799 7.276556 11.359531 8.140344 34 H 2.478538 4.245580 3.230440 7.153138 3.835268 35 H 2.122655 4.276977 4.346355 9.834468 5.719772 36 H 3.505557 1.079724 2.214772 6.623675 2.943593 37 H 4.848828 2.748879 2.735061 4.592087 2.164971 38 H 6.887379 5.080403 4.657895 2.679538 3.413874 39 H 6.199810 5.895405 4.644179 2.681606 3.413409 40 H 3.793018 4.045269 2.695298 4.602281 2.154089 41 H 4.926787 7.193316 6.340484 9.856264 6.978347 42 H 7.672516 10.100232 9.682315 14.017477 10.679795 43 H 6.540290 8.810492 8.705953 13.695237 9.918838 44 H 3.406241 5.177432 5.046262 9.938952 6.170218 45 H 2.570217 3.958178 3.573370 8.186073 4.523119 46 H 2.783798 4.830490 4.222773 8.619505 5.120701 47 H 2.697312 4.495831 4.406512 9.456138 5.593736 48 H 3.447788 5.727750 5.428304 10.284656 6.555170 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405874 0.000000 24 C 2.793285 2.430055 1.404758 0.000000 25 C 2.418607 2.794250 2.418904 1.389055 0.000000 26 C 8.094172 9.139824 9.097760 7.982861 6.767591 27 C 8.770968 9.684452 9.443746 8.216188 7.125587 28 C 10.156003 11.071093 10.807798 9.559096 8.491248 29 C 10.913504 11.928137 11.791648 10.597748 9.448723 30 C 10.387079 11.500748 11.526626 10.427158 9.190215 31 C 9.028401 10.164538 10.249884 9.201655 7.934245 32 H 7.963556 8.417237 8.150582 7.381543 6.868248 33 H 9.160739 10.126964 10.188198 9.280021 8.220897 34 H 5.168290 6.059235 5.901081 4.774821 3.586757 35 H 6.826773 8.099226 8.430906 7.567608 6.189191 36 H 2.937038 4.260863 5.288454 5.297798 4.298960 37 H 1.084714 2.134923 3.395392 3.877754 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878595 39 H 3.877727 3.412385 2.159483 1.084448 2.150218 40 H 3.400150 3.877587 3.400695 2.144641 1.083352 41 H 8.333393 9.132573 8.760453 7.481193 6.491822 42 H 11.990675 12.994850 12.830172 11.615974 10.488156 43 H 11.110528 12.276477 12.385989 11.332813 10.063167 44 H 7.143589 8.304282 8.616816 7.830259 6.590027 45 H 5.473266 6.576483 6.874560 6.144707 4.949821 46 H 6.480160 7.469214 7.350854 6.189312 4.957602 47 H 6.793597 7.951158 8.109798 7.141539 5.828165 48 H 7.863155 8.969204 8.974419 7.858590 6.573456 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436368 1.389056 0.000000 30 C 2.452695 2.794378 2.387534 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399825 1.387930 32 H 5.686857 5.690794 6.528259 7.293270 7.291169 33 H 3.209567 3.724603 4.143204 4.150210 3.683030 34 H 3.211591 3.627060 5.015220 5.901880 5.659179 35 H 2.776777 4.057088 5.015493 5.073900 4.119344 36 H 7.340591 8.362155 9.648541 10.072933 9.250387 37 H 8.396413 9.213119 10.584190 11.228071 10.577911 38 H 10.118585 10.708673 12.097400 12.924815 12.451199 39 H 8.203750 8.253468 9.544188 10.675592 10.646132 40 H 5.946454 6.188481 7.532262 8.539325 8.372934 41 H 2.151419 1.081712 2.148678 3.409573 3.875959 42 H 3.920027 3.411530 2.150089 1.083790 2.168383 43 H 3.418645 3.877874 3.385906 2.168460 1.084089 44 H 2.748232 4.000358 4.939974 4.997930 4.061649 45 H 3.475608 4.511042 5.737332 6.159201 5.448915 46 H 3.342243 3.676464 4.757276 5.462514 5.243507 47 H 4.029438 4.751227 5.664110 5.986221 5.430671 48 H 2.689097 3.217421 3.954303 4.262802 3.872735 31 32 33 34 35 31 C 0.000000 32 H 6.537275 0.000000 33 H 3.176685 4.167150 0.000000 34 H 4.454877 5.000497 4.977524 0.000000 35 H 2.847377 7.156215 4.838384 3.509080 0.000000 36 H 7.889855 8.768017 8.598232 5.286205 5.220386 37 H 9.197362 8.419238 9.338016 5.699131 6.841250 38 H 11.099394 9.173252 10.967522 7.083016 8.968305 39 H 9.496109 7.433123 9.551807 5.052094 8.103910 40 H 7.175191 6.500150 7.631635 2.796054 5.646947 41 H 3.373220 5.347125 4.268979 3.188166 4.539323 42 H 3.394468 8.080031 4.914997 6.954997 6.080839 43 H 2.138120 8.077689 4.186821 6.579304 4.588963 44 H 2.815788 5.169683 2.699947 3.650069 2.582220 45 H 4.117473 4.606402 3.800378 2.563550 3.028902 46 H 4.265679 7.462463 6.313063 2.698763 3.066426 47 H 4.451068 8.635506 6.902468 3.929116 2.519447 48 H 3.087653 7.944140 5.814509 3.787524 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315962 0.000000 38 H 4.720351 2.459247 0.000000 39 H 6.311712 4.962159 4.307514 0.000000 40 H 4.771436 4.303621 4.961941 2.474077 0.000000 41 H 8.269844 8.885854 10.178549 7.416325 5.509522 42 H 11.134542 12.310685 13.996791 11.653258 9.558791 43 H 9.754482 11.218006 13.195445 11.604603 9.288211 44 H 6.068574 7.158413 9.114155 8.340387 6.141708 45 H 4.863723 5.577737 7.397272 6.710360 4.629191 46 H 5.840914 6.915070 8.493777 6.413866 4.080073 47 H 5.385907 6.979601 8.879365 7.559769 5.174385 48 H 6.722314 8.141162 9.957320 8.124308 5.738835 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529404 0.000000 44 H 4.487189 5.997905 4.538215 0.000000 45 H 4.592274 7.218002 6.095218 1.771955 0.000000 46 H 3.522200 6.416210 6.075531 4.788784 4.429496 47 H 4.923162 6.899496 6.007720 4.935618 4.840407 48 H 3.581860 5.158402 4.566035 4.439061 4.755976 46 47 48 46 H 0.000000 47 H 1.775305 0.000000 48 H 1.773694 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275630 0.0713018 0.0647602 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3147240574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= -0.000041 0.000014 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3689. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3507 3423. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3689. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3146 1511. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000115 -0.000000288 2 9 0.000000181 0.000000469 0.000000210 3 9 0.000000278 0.000000672 0.000000174 4 8 0.000000068 0.000000151 -0.000000444 5 7 0.000000033 0.000000014 0.000000470 6 7 0.000000167 -0.000000327 0.000000415 7 7 0.000000391 -0.000000285 0.000000869 8 7 -0.000000273 -0.000000071 -0.000000076 9 7 -0.000000547 -0.000001126 -0.000000526 10 6 0.000000122 0.000000184 0.000000323 11 6 0.000000427 0.000000115 0.000000626 12 6 0.000000076 0.000000010 0.000000331 13 6 0.000000092 0.000000207 0.000000149 14 6 0.000000207 0.000000338 -0.000000045 15 6 -0.000000087 0.000000411 -0.000000212 16 6 0.000000209 0.000000048 -0.000000100 17 6 -0.000000190 -0.000000117 -0.000000287 18 6 -0.000000060 -0.000000342 -0.000000254 19 6 -0.000000642 -0.000000832 -0.000000678 20 6 -0.000000183 -0.000000489 -0.000000305 21 6 -0.000000219 -0.000000654 -0.000000368 22 6 -0.000000040 -0.000000938 -0.000000554 23 6 -0.000000335 -0.000000850 -0.000000371 24 6 -0.000000380 -0.000000643 -0.000000025 25 6 -0.000000336 -0.000000455 -0.000000215 26 6 0.000000157 0.000000452 0.000000251 27 6 0.000000222 0.000000417 0.000000127 28 6 0.000000193 0.000000625 0.000000199 29 6 0.000000355 0.000000785 0.000000307 30 6 0.000000311 0.000000695 0.000000400 31 6 0.000000245 0.000000576 0.000000186 32 1 0.000000164 -0.000000345 0.000000632 33 1 0.000000222 0.000000266 0.000000510 34 1 -0.000000119 -0.000000027 0.000000076 35 1 0.000000018 0.000000474 -0.000000110 36 1 -0.000000289 -0.000000334 -0.000000205 37 1 -0.000000370 -0.000000595 -0.000000281 38 1 -0.000000422 -0.000000949 -0.000000385 39 1 -0.000000349 -0.000000618 -0.000000430 40 1 -0.000000201 -0.000000306 -0.000000421 41 1 0.000000153 0.000000326 0.000000101 42 1 0.000000368 0.000000937 0.000000287 43 1 0.000000335 0.000000866 0.000000327 44 1 0.000000203 0.000000258 0.000000270 45 1 0.000000062 -0.000000085 0.000000299 46 1 0.000000034 0.000000286 -0.000000274 47 1 -0.000000140 0.000000341 -0.000000363 48 1 0.000000026 0.000000579 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001126 RMS 0.000000396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000397 RMS 0.000000069 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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 23 24 25 26 27 21 28 29 30 31 DE= -2.43D-10 DEPred=-3.93D-10 R= 6.19D-01 Trust test= 6.19D-01 RLast= 3.03D-04 DXMaxT set to 8.41D-02 ITU= 0 1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00084 0.00191 0.00230 0.00358 0.00550 Eigenvalues --- 0.00800 0.00933 0.01438 0.01502 0.01562 Eigenvalues --- 0.01744 0.01851 0.01969 0.02019 0.02048 Eigenvalues --- 0.02084 0.02092 0.02119 0.02135 0.02142 Eigenvalues --- 0.02153 0.02158 0.02166 0.02188 0.02192 Eigenvalues --- 0.02214 0.02220 0.02228 0.02263 0.02416 Eigenvalues --- 0.02430 0.02438 0.03062 0.04066 0.04321 Eigenvalues --- 0.04556 0.05069 0.05177 0.05458 0.05516 Eigenvalues --- 0.05564 0.05821 0.06402 0.06835 0.07245 Eigenvalues --- 0.07868 0.08082 0.08353 0.09692 0.12304 Eigenvalues --- 0.14017 0.15247 0.15604 0.15825 0.15955 Eigenvalues --- 0.15975 0.16002 0.16004 0.16007 0.16013 Eigenvalues --- 0.16049 0.16150 0.16328 0.17093 0.17841 Eigenvalues --- 0.19287 0.20044 0.20604 0.21269 0.21968 Eigenvalues --- 0.22192 0.22584 0.22926 0.23071 0.23345 Eigenvalues --- 0.23986 0.24495 0.24552 0.24990 0.25023 Eigenvalues --- 0.25131 0.25623 0.25816 0.25982 0.26844 Eigenvalues --- 0.27339 0.28265 0.28767 0.29795 0.30187 Eigenvalues --- 0.31867 0.32295 0.33877 0.34312 0.34481 Eigenvalues --- 0.34505 0.34686 0.34960 0.35121 0.35329 Eigenvalues --- 0.35384 0.35413 0.35464 0.35519 0.35620 Eigenvalues --- 0.35719 0.35890 0.36160 0.36207 0.36808 Eigenvalues --- 0.37200 0.38316 0.40305 0.41247 0.42089 Eigenvalues --- 0.42706 0.43062 0.44308 0.44837 0.45470 Eigenvalues --- 0.46090 0.46500 0.46883 0.47058 0.47329 Eigenvalues --- 0.47910 0.48549 0.49115 0.49984 0.50927 Eigenvalues --- 0.51714 0.52494 0.55204 0.57676 0.63486 Eigenvalues --- 0.66235 0.70450 1.25989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 RFO step: Lambda=-2.47366613D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.28339 0.02656 0.00003 0.69002 Iteration 1 RMS(Cart)= 0.00001767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 0.00000 0.00000 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84602 0.00000 0.00000 0.00000 0.00000 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97984 0.00000 0.00000 0.00000 0.00000 2.97984 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06516 0.00000 0.00000 0.00000 0.00000 2.06517 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65672 0.00000 0.00000 0.00000 0.00000 2.65672 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86590 0.00000 0.00000 0.00000 0.00000 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A5 2.26568 0.00000 0.00000 0.00000 0.00000 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91916 0.00000 0.00000 0.00000 0.00000 1.91915 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A24 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93539 0.00000 0.00000 0.00000 0.00000 1.93540 A29 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13663 0.00000 0.00000 0.00000 0.00000 2.13662 A41 2.16654 0.00000 0.00000 0.00000 0.00000 2.16654 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.24625 0.00000 0.00000 0.00000 0.00000 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20655 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00043 0.00000 0.00000 0.00000 0.00000 0.00044 D2 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11204 D5 1.23328 0.00000 -0.00001 0.00001 0.00000 1.23328 D6 -0.87111 0.00000 -0.00001 0.00001 0.00000 -0.87111 D7 -2.96874 0.00000 -0.00001 0.00001 0.00000 -2.96874 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 3.11986 0.00000 0.00000 0.00000 0.00000 3.11985 D10 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00256 D11 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13553 D12 -3.11836 0.00000 0.00000 0.00000 0.00000 -3.11836 D13 0.03185 0.00000 0.00000 0.00001 0.00000 0.03185 D14 -1.56240 0.00000 0.00001 -0.00002 -0.00002 -1.56241 D15 2.57636 0.00000 0.00001 -0.00002 -0.00002 2.57634 D16 0.53801 0.00000 0.00001 -0.00003 -0.00002 0.53799 D17 1.55089 0.00000 0.00001 -0.00003 -0.00002 1.55087 D18 -0.59354 0.00000 0.00001 -0.00003 -0.00002 -0.59356 D19 -2.63188 0.00000 0.00001 -0.00003 -0.00002 -2.63191 D20 0.00031 0.00000 0.00000 0.00000 0.00000 0.00030 D21 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00252 0.00000 0.00000 0.00000 0.00000 0.00253 D25 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D28 0.01242 0.00000 0.00000 0.00000 0.00000 0.01243 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90991 0.00000 0.00000 -0.00001 -0.00001 0.90990 D31 3.02352 0.00000 0.00000 -0.00001 -0.00001 3.02351 D32 -1.14109 0.00000 0.00000 -0.00001 -0.00001 -1.14110 D33 3.03994 0.00000 0.00000 -0.00001 -0.00001 3.03993 D34 -1.12964 0.00000 0.00000 -0.00001 -0.00001 -1.12965 D35 0.98893 0.00000 0.00000 -0.00001 -0.00001 0.98892 D36 -1.15727 0.00000 0.00000 -0.00001 -0.00001 -1.15727 D37 0.95634 0.00000 0.00000 -0.00001 -0.00001 0.95633 D38 3.07491 0.00000 0.00000 -0.00001 -0.00001 3.07491 D39 -1.05217 0.00000 0.00000 0.00000 0.00000 -1.05217 D40 1.08381 0.00000 0.00000 0.00000 0.00000 1.08381 D41 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02728 0.00000 0.00000 0.00000 0.00000 -1.02728 D44 1.03588 0.00000 0.00000 0.00000 0.00000 1.03588 D45 1.00848 0.00000 0.00000 0.00000 0.00000 1.00848 D46 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13873 D47 -1.07557 0.00000 0.00000 0.00000 0.00000 -1.07557 D48 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D49 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D50 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 D51 -1.05859 0.00000 0.00000 0.00000 0.00000 -1.05859 D52 -2.10885 0.00000 0.00000 0.00000 0.00000 -2.10885 D53 1.04761 0.00000 0.00000 0.00000 0.00000 1.04761 D54 1.00684 0.00000 0.00000 0.00000 0.00000 1.00684 D55 3.10218 0.00000 0.00000 0.00000 0.00000 3.10217 D56 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95221 0.00000 0.00000 0.00000 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08051 0.00000 0.00000 0.00000 0.00000 3.08050 D61 -1.10734 0.00000 0.00000 0.00000 0.00000 -1.10735 D62 0.98309 0.00000 0.00000 0.00000 0.00000 0.98308 D63 2.35671 0.00000 0.00001 0.00000 0.00001 2.35672 D64 -0.81464 0.00000 0.00001 0.00000 0.00001 -0.81464 D65 -1.76874 0.00000 0.00001 0.00000 0.00001 -1.76873 D66 1.34309 0.00000 0.00001 0.00000 0.00001 1.34310 D67 0.29758 0.00000 0.00001 0.00000 0.00001 0.29759 D68 -2.87377 0.00000 0.00001 0.00000 0.00001 -2.87376 D69 -0.01183 0.00000 0.00000 0.00000 0.00000 -0.01183 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10424 0.00000 0.00000 0.00000 0.00000 3.10423 D72 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02286 D73 2.87686 0.00000 -0.00001 -0.00002 -0.00003 2.87683 D74 -0.26771 0.00000 -0.00001 -0.00002 -0.00003 -0.26774 D75 -0.27997 0.00000 -0.00001 -0.00002 -0.00003 -0.28000 D76 2.85865 0.00000 -0.00001 -0.00002 -0.00003 2.85862 D77 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D78 -0.03263 0.00000 0.00000 0.00000 0.00000 -0.03263 D79 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D82 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D83 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11669 0.00000 0.00000 0.00000 0.00000 -3.11669 D88 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14002 0.00000 0.00000 0.00000 0.00000 3.14003 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13937 0.00000 0.00000 0.00000 0.00000 3.13938 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.011773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976853 7.971722 6.696925 2 9 0 -2.016907 10.811578 2.783791 3 9 0 2.367120 9.375157 -0.102700 4 8 0 1.104925 8.434497 4.445322 5 7 0 1.123575 11.229110 5.090332 6 7 0 2.132000 10.951829 5.962040 7 7 0 2.710067 12.671543 4.595504 8 7 0 -0.486138 7.370475 6.501432 9 7 0 3.756479 4.178490 12.018940 10 6 0 3.052621 11.841733 5.622022 11 6 0 1.492203 12.253291 4.287987 12 6 0 -0.101637 10.449362 5.099347 13 6 0 -0.045967 9.200652 4.160445 14 6 0 -1.344574 8.331304 4.371052 15 6 0 -1.359597 7.097175 3.445097 16 6 0 -1.466049 7.884000 5.808911 17 6 0 -2.189195 7.268023 8.064041 18 6 0 -0.867237 7.020394 7.787374 19 6 0 2.976422 4.663386 11.304151 20 6 0 0.121788 6.424049 8.703176 21 6 0 -0.119233 6.345757 10.086488 22 6 0 0.809620 5.768410 10.940902 23 6 0 2.014231 5.258762 10.425491 24 6 0 2.270069 5.339624 9.046596 25 6 0 1.331996 5.916344 8.199904 26 6 0 0.066129 9.652620 2.700973 27 6 0 1.181169 9.301663 1.931649 28 6 0 1.278871 9.730875 0.613864 29 6 0 0.301633 10.509756 0.007378 30 6 0 -0.815231 10.868090 0.761502 31 6 0 -0.909892 10.437944 2.077694 32 1 0 4.001804 11.898732 6.136957 33 1 0 0.851091 12.655843 3.516855 34 1 0 0.959383 8.016138 5.315996 35 1 0 -2.207899 8.958543 4.135387 36 1 0 -2.739766 7.060729 8.969417 37 1 0 -1.032789 6.754795 10.504469 38 1 0 0.614521 5.716156 12.006300 39 1 0 3.199257 4.948450 8.647068 40 1 0 1.528438 5.971122 7.135920 41 1 0 1.965347 8.698113 2.368563 42 1 0 0.415270 10.824698 -1.023398 43 1 0 -1.611399 11.473789 0.343777 44 1 0 -0.931406 11.097844 4.814977 45 1 0 -0.249482 10.125202 6.129807 46 1 0 -0.472634 6.483962 3.617437 47 1 0 -2.247828 6.489292 3.636564 48 1 0 -1.373677 7.401989 2.396232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929391 0.000000 3 F 8.761426 5.441951 0.000000 4 O 4.684527 4.261108 4.812741 0.000000 5 N 5.477703 3.918813 5.652532 2.868143 0.000000 6 N 5.959989 5.228228 6.270745 3.113242 1.361499 7 N 7.671072 5.393150 5.749513 4.533387 2.200551 8 N 2.569704 5.292004 7.468225 2.809130 4.412646 9 N 9.383508 12.752171 13.261592 9.083173 10.229812 10 C 7.244788 5.900584 6.271072 4.097243 2.092659 11 C 6.641330 4.081053 5.322336 3.841604 1.352253 12 C 4.117988 3.026758 5.857471 2.437873 1.452320 13 C 4.066214 2.893936 4.901820 1.411630 2.519357 14 C 2.864144 3.020462 5.905993 2.452796 3.873810 15 C 3.735603 3.829644 5.627121 2.977037 5.093705 16 C 1.754650 4.245646 7.201657 2.961811 4.290952 17 C 1.727601 6.361408 9.586224 5.030608 5.958826 18 C 2.558239 6.382058 8.846426 4.130185 5.380582 19 C 8.222719 11.633149 12.356710 8.047815 9.227856 20 C 4.002738 7.672259 9.554789 4.810174 6.094656 21 C 4.722171 8.767789 10.916902 6.138742 7.096005 22 C 6.099451 9.998064 11.721586 7.027645 8.009182 23 C 6.795093 10.270318 11.309821 6.831878 8.056194 24 C 6.322902 9.356451 10.000228 5.666350 7.186969 25 C 5.004968 8.031984 9.053624 4.526538 6.159413 26 C 5.296488 2.385180 3.637599 2.367630 3.051647 27 C 6.462642 3.637813 2.355941 2.660139 3.700763 28 C 7.629511 4.091290 1.350661 4.048571 4.723091 29 C 7.870205 3.629765 2.359167 4.964607 5.198988 30 C 6.949159 2.353056 3.619814 4.814551 4.756898 31 C 5.629553 1.365159 4.077063 3.698506 3.719800 32 H 8.027242 6.974992 6.926322 4.822288 3.134967 33 H 6.834250 3.487708 5.114921 4.329693 2.141411 34 H 4.171677 4.804670 5.761156 0.976872 3.225069 35 H 2.850716 2.301528 6.250260 3.368306 4.143201 36 H 2.459744 7.270033 10.664904 6.093958 6.880997 37 H 4.444962 8.776950 11.442801 6.641120 7.347263 38 H 6.795220 10.860130 12.770582 8.049737 8.859031 39 H 7.147557 9.796054 9.841068 5.847514 7.510361 40 H 4.949017 7.412188 8.042914 3.672452 5.656394 41 H 6.609667 4.527416 2.593636 2.263349 3.810846 42 H 8.902211 4.517781 2.599726 6.007960 6.167896 43 H 7.381831 2.560591 4.520201 5.782593 5.483588 44 H 4.183087 2.320771 6.166966 3.372937 2.077499 45 H 3.521030 3.845872 6.800979 2.744156 2.045583 46 H 4.238844 4.669905 5.501148 2.641718 5.218595 47 H 3.477771 4.411656 6.603640 3.959655 5.995472 48 H 4.625011 3.491310 4.912394 3.377619 5.304837 6 7 8 9 10 6 N 0.000000 7 N 2.271343 0.000000 8 N 4.468969 6.476852 0.000000 9 N 9.230553 11.328475 7.657119 0.000000 10 C 1.324796 1.363696 5.769604 10.007061 0.000000 11 C 2.214857 1.323894 5.714461 11.406007 2.093785 12 C 2.446598 3.619064 3.404884 10.103944 3.487296 13 C 3.325042 4.453323 3.003917 10.071577 4.325825 14 C 4.635187 5.943751 2.489704 10.087458 5.763971 15 C 5.777941 6.997084 3.190424 10.402103 6.835020 16 C 4.730854 6.467834 1.305189 8.920206 6.009738 17 C 6.054879 8.076605 2.313579 7.780584 7.372850 18 C 5.271001 7.410845 1.386161 6.881957 6.580224 19 C 8.294319 10.450238 6.510282 1.163846 9.155384 20 C 5.661764 7.912227 2.472442 5.408125 6.887277 21 C 6.579895 8.841460 3.746638 4.842785 7.758728 22 C 7.307913 9.567080 4.894333 3.517669 8.378949 23 C 7.235143 9.456335 5.109738 2.596439 8.215052 24 C 6.405497 8.588530 4.266016 3.520295 7.390366 25 C 5.568138 7.779685 2.881825 4.845956 6.687022 26 C 4.073122 4.437742 4.467289 11.419689 4.716341 27 C 4.457710 4.559578 5.233767 11.603128 4.855218 28 C 5.551715 5.152603 6.584087 12.924523 5.716954 29 C 6.245291 5.614693 7.255922 14.010658 6.392677 30 C 5.978192 5.511783 6.729667 13.870156 6.287521 31 C 4.960375 4.942918 5.399851 12.640576 5.498581 32 H 2.103185 2.154506 6.385888 9.708761 1.081367 33 H 3.243966 2.149308 6.215383 12.352823 3.152973 34 H 3.226559 5.025614 1.977794 8.214667 4.371553 35 H 5.113176 6.179359 3.329352 10.980580 6.180286 36 H 6.922361 8.961754 3.356447 7.733570 8.222822 37 H 6.947276 9.161481 4.086831 5.645181 8.148975 38 H 8.139294 10.377313 5.852504 3.498068 9.177474 39 H 6.662505 8.735024 4.904293 3.503264 7.529260 40 H 5.152643 7.262617 2.533630 5.658762 6.251327 41 H 4.245007 4.615412 4.985279 10.805783 4.652903 42 H 7.194419 6.344210 8.328701 15.014605 7.221606 43 H 6.771289 6.179553 7.484659 14.776500 7.053251 44 H 3.274374 3.973038 4.115297 11.034075 4.132453 45 H 2.526443 4.194862 2.789737 9.278631 3.756089 46 H 5.678302 7.026547 3.017203 9.684310 6.719486 47 H 6.671205 7.982514 3.476709 10.566729 7.790086 48 H 6.132383 7.020112 4.200165 11.371278 7.050472 11 12 13 14 15 11 C 0.000000 12 C 2.540234 0.000000 13 C 3.420649 1.563302 0.000000 14 C 4.841093 2.561538 1.576864 0.000000 15 C 5.952206 3.944131 2.581078 1.542949 0.000000 16 C 5.491372 2.991017 2.543156 1.510720 2.493599 17 C 7.257008 4.823716 4.854539 3.934733 4.695963 18 C 6.722788 4.423738 4.310757 3.690203 4.370776 19 C 10.442036 9.025052 8.986332 8.955027 9.299953 20 C 7.439891 5.407462 5.326731 4.955314 5.504088 21 C 8.433166 6.458441 6.578281 6.173335 6.797882 22 C 9.315625 7.540920 7.647674 7.373731 7.915694 23 C 9.320134 7.732208 7.683340 7.574848 7.967960 24 C 8.429010 6.878604 6.644248 6.623935 6.902192 25 C 7.448870 5.676004 5.385415 5.258914 5.589922 26 C 3.363895 2.532813 1.531959 2.554432 3.019390 27 C 3.789615 3.605151 2.546291 3.643029 3.688602 28 C 4.461757 4.747798 3.822901 4.791422 4.681215 29 C 4.772943 5.108270 4.368357 5.147553 5.120870 30 C 4.436117 4.416045 3.863280 4.443460 4.660238 31 C 3.735095 3.127905 2.571985 3.144259 3.637686 32 H 3.137276 4.473872 5.250779 6.665487 7.684118 33 H 1.080610 2.877590 3.627294 4.924655 5.982564 34 H 4.392512 2.663321 1.936259 2.510073 3.118080 35 H 4.956753 2.754651 2.175591 1.092838 2.158890 36 H 8.172396 5.781004 5.912871 4.970502 5.694235 37 H 8.674888 6.613033 6.870420 6.340457 7.075221 38 H 10.152675 8.403697 8.610192 8.305063 8.893737 39 H 8.676192 7.330911 6.981582 7.097494 7.242974 40 H 6.897658 5.182607 4.664983 4.633483 4.819846 41 H 4.067843 3.846619 2.740213 3.885883 3.844110 42 H 5.604594 6.155979 5.451834 6.197915 6.083752 43 H 5.079052 5.093553 4.710062 5.115208 5.369948 44 H 2.736176 1.090830 2.193571 2.832228 4.250326 45 H 3.309762 1.090315 2.185086 2.740532 4.196305 46 H 6.131507 4.249482 2.803089 2.177358 1.091987 47 H 6.901874 4.735824 3.531872 2.179071 1.093223 48 H 5.943663 4.267482 2.847885 2.182747 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447036 0.000000 18 C 2.240248 1.373113 0.000000 19 C 7.765666 6.630690 5.718122 0.000000 20 C 3.609633 2.541934 1.473937 4.244284 0.000000 21 C 4.741073 3.037369 2.510093 3.727755 1.406333 22 C 5.999310 4.417925 3.784713 2.459280 2.431130 23 C 6.349570 5.223253 4.285542 1.432595 2.811691 24 C 5.560129 4.956731 3.775357 2.460242 2.430849 25 C 4.173437 3.774160 2.495142 3.729664 1.405578 26 C 3.890355 6.287709 5.802694 10.362284 6.815659 27 C 4.904150 7.287062 6.609816 10.610389 7.433473 28 C 6.159062 8.578943 7.963149 11.951710 8.815379 29 C 6.608863 9.034538 8.606407 12.998139 9.609487 30 C 5.899550 8.256836 8.010640 12.807125 9.148644 31 C 4.555646 6.893574 6.654465 11.557528 7.814904 32 H 6.791399 7.967784 7.087285 8.949946 7.184160 33 H 5.778679 7.677815 7.276556 11.359506 8.140335 34 H 2.478536 4.245583 3.230442 7.153139 3.835270 35 H 2.122655 4.276977 4.346355 9.834467 5.719772 36 H 3.505558 1.079725 2.214773 6.623673 2.943593 37 H 4.848823 2.748884 2.735060 4.592086 2.164970 38 H 6.887377 5.080406 4.657894 2.679536 3.413873 39 H 6.199812 5.895401 4.644179 2.681605 3.413408 40 H 3.793021 4.045264 2.695297 4.602280 2.154089 41 H 4.926789 7.193320 6.340488 9.856269 6.978352 42 H 7.672517 10.100235 9.682317 14.017480 10.679798 43 H 6.540291 8.810494 8.705955 13.695237 9.918839 44 H 3.406250 5.177449 5.046271 9.938951 6.170224 45 H 2.570214 3.958184 3.573371 8.186069 4.523118 46 H 2.783799 4.830489 4.222778 8.619516 5.120710 47 H 2.697310 4.495822 4.406510 9.456142 5.593737 48 H 3.447788 5.727746 5.428307 10.284665 6.555175 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405873 0.000000 24 C 2.793285 2.430055 1.404757 0.000000 25 C 2.418606 2.794249 2.418904 1.389055 0.000000 26 C 8.094166 9.139819 9.097762 7.982870 6.767601 27 C 8.770965 9.684450 9.443749 8.216199 7.125599 28 C 10.156000 11.071091 10.807802 9.559107 8.491259 29 C 10.913500 11.928133 11.791650 10.597758 9.448734 30 C 10.387073 11.500742 11.526626 10.427166 9.190224 31 C 9.028395 10.164532 10.249885 9.201663 7.934254 32 H 7.963496 8.417171 8.150532 7.381517 6.868230 33 H 9.160719 10.126940 10.188177 9.280010 8.220892 34 H 5.168286 6.059231 5.901082 4.774830 3.586768 35 H 6.826769 8.099222 8.430906 7.567612 6.189195 36 H 2.937044 4.260866 5.288453 5.297793 4.298955 37 H 1.084714 2.134924 3.395392 3.877754 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878594 39 H 3.877727 3.412385 2.159482 1.084448 2.150218 40 H 3.400150 3.877587 3.400695 2.144642 1.083353 41 H 8.333392 9.132572 8.760458 7.481205 6.491835 42 H 11.990670 12.994847 12.830175 11.615985 10.488167 43 H 11.110522 12.276471 12.385989 11.332821 10.063176 44 H 7.143583 8.304276 8.616816 7.830270 6.590043 45 H 5.473252 6.576471 6.874557 6.144717 4.949834 46 H 6.480171 7.469226 7.350865 6.189321 4.957609 47 H 6.793603 7.951165 8.109802 7.141539 5.828163 48 H 7.863160 8.969211 8.974427 7.858599 6.573463 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436368 1.389055 0.000000 30 C 2.452695 2.794378 2.387534 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399825 1.387930 32 H 5.686874 5.690814 6.528287 7.293302 7.291198 33 H 3.209544 3.724561 4.143162 4.150183 3.683024 34 H 3.211591 3.627060 5.015221 5.901880 5.659178 35 H 2.776777 4.057089 5.015495 5.073901 4.119344 36 H 7.340595 8.362159 9.648544 10.072936 9.250390 37 H 8.396401 9.213109 10.584181 11.228060 10.577898 38 H 10.118577 10.708667 12.097394 12.924807 12.451189 39 H 8.203764 8.253484 9.544205 10.675608 10.646145 40 H 5.946472 6.188501 7.532281 8.539342 8.372950 41 H 2.151420 1.081712 2.148678 3.409573 3.875959 42 H 3.920027 3.411531 2.150089 1.083791 2.168383 43 H 3.418645 3.877874 3.385906 2.168459 1.084089 44 H 2.748229 4.000353 4.939968 4.997924 4.061644 45 H 3.475607 4.511043 5.737333 6.159200 5.448914 46 H 3.342240 3.676463 4.757275 5.462512 5.243503 47 H 4.029439 4.751230 5.664114 5.986224 5.430671 48 H 2.689098 3.217426 3.954308 4.262805 3.872733 31 32 33 34 35 31 C 0.000000 32 H 6.537298 0.000000 33 H 3.176684 4.167150 0.000000 34 H 4.454877 5.000483 4.977498 0.000000 35 H 2.847376 7.156214 4.838391 3.509079 0.000000 36 H 7.889859 8.768002 8.598255 5.286208 5.220386 37 H 9.197348 8.419166 9.337992 5.699121 6.841241 38 H 11.099384 9.173174 10.967493 7.083009 8.968300 39 H 9.496121 7.433112 9.551799 5.052107 8.103915 40 H 7.175208 6.500156 7.631640 2.796076 5.646955 41 H 3.373220 5.347140 4.268930 3.188168 4.539325 42 H 3.394467 8.080066 4.914970 6.954997 6.080840 43 H 2.138120 8.077720 4.186829 6.579303 4.588963 44 H 2.815786 5.169682 2.699959 3.650070 2.582225 45 H 4.117471 4.606396 3.800384 2.563551 3.028895 46 H 4.265674 7.462460 6.313040 2.698766 3.066426 47 H 4.451068 8.635503 6.902462 3.929116 2.519448 48 H 3.087650 7.944149 5.814496 3.787528 2.478598 36 37 38 39 40 36 H 0.000000 37 H 2.315977 0.000000 38 H 4.720358 2.459248 0.000000 39 H 6.311705 4.962159 4.307513 0.000000 40 H 4.771428 4.303620 4.961941 2.474077 0.000000 41 H 8.269849 8.885846 10.178545 7.416343 5.509543 42 H 11.134545 12.310674 13.996784 11.653274 9.558809 43 H 9.754485 11.217992 13.195435 11.604616 9.288226 44 H 6.068594 7.158398 9.114142 8.340404 6.141734 45 H 4.863733 5.577712 7.397253 6.710377 4.629217 46 H 5.840911 6.915080 8.493790 6.413873 4.080076 47 H 5.385895 6.979608 8.879373 7.559767 5.174378 48 H 6.722308 8.141165 9.957328 8.124317 5.738841 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529403 0.000000 44 H 4.487185 5.997898 4.538211 0.000000 45 H 4.592277 7.218001 6.095216 1.771957 0.000000 46 H 3.522201 6.416207 6.075526 4.788787 4.429496 47 H 4.923166 6.899499 6.007720 4.935623 4.840403 48 H 3.581868 5.158405 4.566031 4.439062 4.755974 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773695 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275631 0.0713019 0.0647602 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3149156062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.000027 0.000000 -0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3604 1037. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1104 311. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000191 -0.000000007 -0.000000103 2 9 0.000000093 0.000000595 0.000000279 3 9 0.000000292 0.000000652 0.000000157 4 8 -0.000000104 0.000000243 -0.000000472 5 7 0.000000363 -0.000000051 0.000000313 6 7 0.000000420 -0.000000265 0.000000673 7 7 0.000000083 0.000000140 0.000000243 8 7 -0.000000144 0.000000008 -0.000000212 9 7 -0.000000503 -0.000001148 -0.000000519 10 6 -0.000000195 -0.000000551 0.000000734 11 6 -0.000000011 0.000000254 0.000000663 12 6 0.000000340 0.000000252 0.000000132 13 6 0.000000407 0.000000157 0.000000277 14 6 -0.000000071 0.000000295 -0.000000114 15 6 -0.000000102 0.000000379 -0.000000270 16 6 -0.000000017 -0.000000147 -0.000000178 17 6 -0.000000199 -0.000000147 -0.000000180 18 6 -0.000000277 -0.000000310 -0.000000425 19 6 -0.000000332 -0.000001073 -0.000000368 20 6 -0.000000399 -0.000000370 -0.000000231 21 6 -0.000000323 -0.000000649 -0.000000265 22 6 -0.000000550 -0.000000745 -0.000000358 23 6 -0.000000328 -0.000000855 -0.000000189 24 6 -0.000000413 -0.000000551 -0.000000693 25 6 0.000000009 -0.000000518 -0.000000509 26 6 0.000000345 0.000000396 0.000000172 27 6 0.000000135 0.000000430 0.000000141 28 6 0.000000131 0.000000654 0.000000357 29 6 0.000000389 0.000000758 0.000000216 30 6 0.000000265 0.000000787 0.000000230 31 6 0.000000345 0.000000472 0.000000188 32 1 0.000000207 -0.000000322 0.000000616 33 1 0.000000470 0.000000282 0.000000671 34 1 0.000000008 -0.000000120 0.000000172 35 1 0.000000121 0.000000292 0.000000010 36 1 -0.000000119 -0.000000273 -0.000000353 37 1 -0.000000230 -0.000000653 -0.000000312 38 1 -0.000000403 -0.000000942 -0.000000404 39 1 -0.000000289 -0.000000639 -0.000000405 40 1 -0.000000219 -0.000000308 -0.000000248 41 1 0.000000085 0.000000380 0.000000118 42 1 0.000000396 0.000000896 0.000000356 43 1 0.000000314 0.000000863 0.000000396 44 1 0.000000246 0.000000095 0.000000401 45 1 -0.000000032 0.000000077 0.000000186 46 1 -0.000000075 0.000000341 -0.000000320 47 1 0.000000007 0.000000449 -0.000000412 48 1 0.000000056 0.000000494 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001148 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000371 RMS 0.000000082 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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 23 24 25 26 27 21 28 29 30 31 32 DE= -2.14D-11 DEPred=-8.01D-12 R= 2.67D+00 Trust test= 2.67D+00 RLast= 8.15D-05 DXMaxT set to 8.41D-02 ITU= 0 0 1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00176 0.00226 0.00334 0.00357 0.00425 Eigenvalues --- 0.00811 0.00933 0.01405 0.01462 0.01571 Eigenvalues --- 0.01749 0.01843 0.01930 0.01994 0.02024 Eigenvalues --- 0.02083 0.02093 0.02123 0.02134 0.02136 Eigenvalues --- 0.02152 0.02159 0.02166 0.02186 0.02189 Eigenvalues --- 0.02200 0.02215 0.02227 0.02263 0.02420 Eigenvalues --- 0.02430 0.02447 0.03030 0.04143 0.04563 Eigenvalues --- 0.04766 0.05078 0.05150 0.05271 0.05521 Eigenvalues --- 0.05564 0.05846 0.06419 0.06747 0.07189 Eigenvalues --- 0.07780 0.08088 0.08164 0.09729 0.11842 Eigenvalues --- 0.14035 0.14619 0.15566 0.15857 0.15935 Eigenvalues --- 0.15980 0.15999 0.16003 0.16008 0.16013 Eigenvalues --- 0.16038 0.16149 0.16272 0.17059 0.17887 Eigenvalues --- 0.19311 0.19477 0.20462 0.21357 0.21786 Eigenvalues --- 0.22192 0.22819 0.22931 0.23045 0.23181 Eigenvalues --- 0.24017 0.24556 0.24640 0.24948 0.25004 Eigenvalues --- 0.25083 0.25592 0.25848 0.25980 0.26569 Eigenvalues --- 0.27039 0.28173 0.28921 0.29635 0.30324 Eigenvalues --- 0.31938 0.33301 0.33758 0.34155 0.34432 Eigenvalues --- 0.34490 0.34684 0.34874 0.35189 0.35338 Eigenvalues --- 0.35387 0.35437 0.35440 0.35524 0.35563 Eigenvalues --- 0.35672 0.35899 0.36137 0.36175 0.36716 Eigenvalues --- 0.38022 0.38725 0.40366 0.41575 0.42359 Eigenvalues --- 0.42668 0.43198 0.44457 0.44704 0.44851 Eigenvalues --- 0.46101 0.46594 0.46829 0.47089 0.47325 Eigenvalues --- 0.48112 0.48736 0.49196 0.50516 0.50764 Eigenvalues --- 0.51709 0.52885 0.54483 0.57788 0.63454 Eigenvalues --- 0.66402 0.70642 1.25955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.75530556D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24200 0.15594 0.01265 0.00002 0.58938 Iteration 1 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 0.00000 0.00000 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84602 0.00000 0.00000 0.00000 0.00000 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97984 0.00000 0.00000 0.00000 0.00000 2.97984 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65672 0.00000 0.00000 0.00000 0.00000 2.65672 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86590 0.00000 0.00000 0.00000 0.00000 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A5 2.26568 0.00000 0.00000 0.00000 0.00000 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91915 0.00000 0.00000 0.00000 0.00000 1.91916 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A24 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93540 0.00000 0.00000 0.00000 0.00000 1.93540 A29 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13662 0.00000 0.00000 0.00000 0.00000 2.13662 A41 2.16654 0.00000 0.00000 0.00000 0.00000 2.16654 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.24625 0.00000 0.00000 0.00000 0.00000 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20655 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D2 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11204 D5 1.23328 0.00000 0.00000 0.00000 0.00000 1.23327 D6 -0.87111 0.00000 -0.00001 0.00000 -0.00001 -0.87111 D7 -2.96874 0.00000 0.00000 0.00000 0.00000 -2.96875 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 3.11985 0.00000 0.00000 0.00000 0.00000 3.11986 D10 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00255 D11 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D12 -3.11836 0.00000 0.00000 0.00000 0.00000 -3.11836 D13 0.03185 0.00000 0.00000 0.00000 0.00000 0.03185 D14 -1.56241 0.00000 0.00002 0.00000 0.00002 -1.56239 D15 2.57634 0.00000 0.00002 0.00000 0.00002 2.57636 D16 0.53799 0.00000 0.00002 0.00000 0.00002 0.53802 D17 1.55087 0.00000 0.00002 0.00000 0.00003 1.55090 D18 -0.59356 0.00000 0.00003 0.00000 0.00003 -0.59353 D19 -2.63191 0.00000 0.00003 0.00000 0.00003 -2.63188 D20 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D21 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00253 0.00000 0.00000 0.00000 0.00000 0.00252 D25 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D28 0.01243 0.00000 0.00000 0.00000 0.00000 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90990 0.00000 0.00001 0.00000 0.00001 0.90992 D31 3.02351 0.00000 0.00001 0.00000 0.00001 3.02352 D32 -1.14110 0.00000 0.00001 0.00000 0.00001 -1.14109 D33 3.03993 0.00000 0.00001 0.00000 0.00001 3.03994 D34 -1.12965 0.00000 0.00001 0.00000 0.00001 -1.12964 D35 0.98892 0.00000 0.00001 0.00000 0.00001 0.98893 D36 -1.15727 0.00000 0.00001 0.00000 0.00001 -1.15727 D37 0.95633 0.00000 0.00001 0.00000 0.00001 0.95634 D38 3.07491 0.00000 0.00001 0.00000 0.00001 3.07491 D39 -1.05217 0.00000 0.00000 0.00000 0.00000 -1.05217 D40 1.08381 0.00000 0.00000 0.00000 0.00000 1.08381 D41 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02728 0.00000 0.00000 0.00000 0.00000 -1.02728 D44 1.03588 0.00000 0.00000 0.00000 0.00000 1.03588 D45 1.00848 0.00000 0.00000 0.00000 0.00000 1.00848 D46 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13872 D47 -1.07557 0.00000 0.00000 0.00000 0.00000 -1.07556 D48 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D49 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D50 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 D51 -1.05859 0.00000 0.00000 0.00000 0.00000 -1.05859 D52 -2.10885 0.00000 0.00000 0.00000 0.00000 -2.10885 D53 1.04761 0.00000 0.00000 0.00000 0.00000 1.04761 D54 1.00684 0.00000 0.00000 0.00000 0.00000 1.00684 D55 3.10217 0.00000 0.00000 0.00000 0.00000 3.10217 D56 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 0.00000 0.00000 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08050 0.00000 0.00000 0.00000 0.00000 3.08050 D61 -1.10735 0.00000 0.00000 0.00000 0.00000 -1.10735 D62 0.98308 0.00000 0.00000 0.00000 0.00000 0.98308 D63 2.35672 0.00000 0.00000 0.00000 0.00000 2.35672 D64 -0.81464 0.00000 0.00000 0.00000 0.00000 -0.81464 D65 -1.76873 0.00000 0.00000 0.00000 0.00000 -1.76873 D66 1.34310 0.00000 0.00000 0.00000 0.00000 1.34310 D67 0.29759 0.00000 0.00000 0.00000 0.00000 0.29759 D68 -2.87376 0.00000 0.00000 0.00000 0.00000 -2.87376 D69 -0.01183 0.00000 0.00000 0.00000 0.00000 -0.01183 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10423 0.00000 0.00000 0.00000 0.00000 3.10424 D72 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02286 D73 2.87683 0.00000 0.00001 0.00000 0.00001 2.87684 D74 -0.26774 0.00000 0.00001 0.00000 0.00001 -0.26772 D75 -0.28000 0.00000 0.00001 0.00000 0.00001 -0.27999 D76 2.85862 0.00000 0.00001 0.00000 0.00001 2.85863 D77 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D78 -0.03263 0.00000 0.00000 0.00000 0.00000 -0.03263 D79 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D82 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D83 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11669 0.00000 0.00000 0.00000 0.00000 -3.11669 D88 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13938 0.00000 0.00000 0.00000 0.00000 3.13937 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.708767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976852 7.971729 6.696928 2 9 0 -2.016902 10.811579 2.783793 3 9 0 2.367124 9.375154 -0.102697 4 8 0 1.104927 8.434490 4.445320 5 7 0 1.123577 11.229112 5.090324 6 7 0 2.132022 10.951824 5.962007 7 7 0 2.710045 12.671571 4.595493 8 7 0 -0.486139 7.370473 6.501434 9 7 0 3.756471 4.178476 12.018942 10 6 0 3.052628 11.841742 5.621987 11 6 0 1.492178 12.253313 4.287993 12 6 0 -0.101630 10.449358 5.099350 13 6 0 -0.045963 9.200648 4.160447 14 6 0 -1.344572 8.331303 4.371053 15 6 0 -1.359597 7.097173 3.445100 16 6 0 -1.466048 7.884000 5.808912 17 6 0 -2.189195 7.268031 8.064045 18 6 0 -0.867238 7.020396 7.787377 19 6 0 2.976415 4.663376 11.304154 20 6 0 0.121786 6.424048 8.703179 21 6 0 -0.119240 6.345746 10.086489 22 6 0 0.809611 5.768396 10.940904 23 6 0 2.014226 5.258755 10.425494 24 6 0 2.270069 5.339628 9.046600 25 6 0 1.331997 5.916350 8.199909 26 6 0 0.066134 9.652618 2.700976 27 6 0 1.181172 9.301660 1.931651 28 6 0 1.278875 9.730872 0.613866 29 6 0 0.301638 10.509754 0.007380 30 6 0 -0.815226 10.868089 0.761504 31 6 0 -0.909887 10.437943 2.077697 32 1 0 4.001821 11.898740 6.136903 33 1 0 0.851047 12.655875 3.516883 34 1 0 0.959387 8.016133 5.315996 35 1 0 -2.207896 8.958543 4.135388 36 1 0 -2.739765 7.060741 8.969423 37 1 0 -1.032799 6.754778 10.504469 38 1 0 0.614508 5.716135 12.006301 39 1 0 3.199259 4.948459 8.647074 40 1 0 1.528444 5.971136 7.135926 41 1 0 1.965350 8.698110 2.368565 42 1 0 0.415276 10.824696 -1.023396 43 1 0 -1.611394 11.473789 0.343780 44 1 0 -0.931404 11.097835 4.814986 45 1 0 -0.249467 10.125197 6.129811 46 1 0 -0.472635 6.483958 3.617441 47 1 0 -2.247830 6.489292 3.636565 48 1 0 -1.373674 7.401987 2.396234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929389 0.000000 3 F 8.761426 5.441951 0.000000 4 O 4.684528 4.261108 4.812739 0.000000 5 N 5.477704 3.918804 5.652526 2.868152 0.000000 6 N 5.960006 5.228219 6.270709 3.113235 1.361499 7 N 7.671072 5.393130 5.749517 4.533411 2.200551 8 N 2.569704 5.292003 7.468226 2.809132 4.412654 9 N 9.383509 12.752171 13.261595 9.083176 10.229827 10 C 7.244800 5.900569 6.271043 4.097250 2.092658 11 C 6.641322 4.081036 5.322358 3.841631 1.352253 12 C 4.117985 3.026759 5.857470 2.437874 1.452319 13 C 4.066213 2.893938 4.901820 1.411630 2.519358 14 C 2.864145 3.020462 5.905993 2.452796 3.873811 15 C 3.735606 3.829646 5.627123 2.977035 5.093706 16 C 1.754650 4.245646 7.201658 2.961813 4.290957 17 C 1.727601 6.361406 9.586224 5.030610 5.958829 18 C 2.558239 6.382057 8.846426 4.130186 5.380589 19 C 8.222720 11.633150 12.356713 8.047818 9.227870 20 C 4.002738 7.672257 9.554790 4.810176 6.094665 21 C 4.722170 8.767791 10.916906 6.138748 7.096022 22 C 6.099451 9.998065 11.721590 7.027650 8.009199 23 C 6.795093 10.270318 11.309823 6.831881 8.056206 24 C 6.322903 9.356448 10.000227 5.666348 7.186974 25 C 5.004969 8.031980 9.053622 4.526535 6.159415 26 C 5.296488 2.385181 3.637599 2.367629 3.051641 27 C 6.462642 3.637813 2.355941 2.660137 3.700758 28 C 7.629511 4.091290 1.350661 4.048569 4.723084 29 C 7.870204 3.629765 2.359167 4.964606 5.198979 30 C 6.949157 2.353056 3.619814 4.814550 4.756888 31 C 5.629552 1.365159 4.077063 3.698505 3.719792 32 H 8.027261 6.974976 6.926279 4.822290 3.134966 33 H 6.834231 3.487689 5.114976 4.329728 2.141411 34 H 4.171681 4.804671 5.761154 0.976873 3.225077 35 H 2.850716 2.301528 6.250259 3.368306 4.143199 36 H 2.459744 7.270029 10.664904 6.093960 6.880998 37 H 4.444961 8.776954 11.442807 6.641129 7.347285 38 H 6.795220 10.860134 12.770588 8.049745 8.859052 39 H 7.147558 9.796049 9.841066 5.847510 7.510361 40 H 4.949019 7.412181 8.042909 3.672443 5.656388 41 H 6.609668 4.527416 2.593636 2.263346 3.810844 42 H 8.902210 4.517782 2.599725 6.007958 6.167886 43 H 7.381828 2.560591 4.520201 5.782592 5.483577 44 H 4.183073 2.320774 6.166971 3.372937 2.077497 45 H 3.521033 3.845878 6.800976 2.744155 2.045584 46 H 4.238845 4.669907 5.501152 2.641715 5.218598 47 H 3.477774 4.411656 6.603641 3.959654 5.995473 48 H 4.625014 3.491313 4.912394 3.377614 5.304835 6 7 8 9 10 6 N 0.000000 7 N 2.271343 0.000000 8 N 4.468984 6.476869 0.000000 9 N 9.230577 11.328516 7.657120 0.000000 10 C 1.324796 1.363697 5.769623 10.007102 0.000000 11 C 2.214858 1.323894 5.714471 11.406034 2.093785 12 C 2.446600 3.619063 3.404881 10.103943 3.487295 13 C 3.325034 4.453330 3.003917 10.071577 4.325823 14 C 4.635188 5.943754 2.489704 10.087459 5.763973 15 C 5.777937 6.997092 3.190423 10.402102 6.835020 16 C 4.730866 6.467842 1.305189 8.920207 6.009751 17 C 6.054900 8.076612 2.313579 7.780585 7.372869 18 C 5.271021 7.410861 1.386161 6.881958 6.580247 19 C 8.294343 10.450277 6.510283 1.163846 9.155424 20 C 5.661786 7.912250 2.472442 5.408126 6.887306 21 C 6.579931 8.841490 3.746639 4.842786 7.758769 22 C 7.307948 9.567116 4.894334 3.517670 8.378994 23 C 7.235166 9.456369 5.109738 2.596439 8.215089 24 C 6.405507 8.588558 4.266015 3.520296 7.390390 25 C 5.568145 7.779707 2.881824 4.845957 6.687041 26 C 4.073101 4.437740 4.467289 11.419690 4.716325 27 C 4.457681 4.559583 5.233768 11.603130 4.855198 28 C 5.551684 5.152602 6.584088 12.924525 5.716926 29 C 6.245263 5.614682 7.255922 14.010660 6.392648 30 C 5.978169 5.511765 6.729666 13.870157 6.287495 31 C 4.960357 4.942903 5.399850 12.640577 5.498561 32 H 2.103185 2.154506 6.385911 9.708814 1.081367 33 H 3.243967 2.149307 6.215391 12.352846 3.152973 34 H 3.226559 5.025637 1.977798 8.214669 4.371565 35 H 5.113178 6.179354 3.329352 10.980580 6.180285 36 H 6.922383 8.961758 3.356447 7.733570 8.222841 37 H 6.947320 9.161513 4.086834 5.645181 8.149022 38 H 8.139336 10.377352 5.852505 3.498069 9.177525 39 H 6.662505 8.735049 4.904292 3.503264 7.529276 40 H 5.152635 7.262631 2.533628 5.658762 6.251334 41 H 4.244977 4.615427 4.985280 10.805785 4.652886 42 H 7.194389 6.344196 8.328701 15.014607 7.221574 43 H 6.771269 6.179529 7.484658 14.776501 7.053223 44 H 3.274378 3.973031 4.115288 11.034070 4.132452 45 H 2.526452 4.194862 2.789735 9.278626 3.756095 46 H 5.678297 7.026563 3.017202 9.684308 6.719489 47 H 6.671205 7.982520 3.476710 10.566729 7.790088 48 H 6.132371 7.020115 4.200164 11.371276 7.050465 11 12 13 14 15 11 C 0.000000 12 C 2.540232 0.000000 13 C 3.420659 1.563302 0.000000 14 C 4.841096 2.561538 1.576865 0.000000 15 C 5.952215 3.944131 2.581078 1.542949 0.000000 16 C 5.491375 2.991016 2.543157 1.510720 2.493599 17 C 7.257005 4.823711 4.854538 3.934733 4.695965 18 C 6.722794 4.423734 4.310756 3.690203 4.370776 19 C 10.442061 9.025051 8.986332 8.955027 9.299952 20 C 7.439904 5.407459 5.326731 4.955314 5.504088 21 C 8.433183 6.458444 6.578284 6.173336 6.797881 22 C 9.315646 7.540922 7.647676 7.373732 7.915693 23 C 9.320156 7.732206 7.683340 7.574849 7.967959 24 C 8.429027 6.878596 6.644244 6.623933 6.902192 25 C 7.448882 5.675994 5.385410 5.258912 5.589922 26 C 3.363903 2.532812 1.531959 2.554432 3.019391 27 C 3.789634 3.605150 2.546290 3.643029 3.688604 28 C 4.461773 4.747797 3.822900 4.791422 4.681216 29 C 4.772948 5.108270 4.368357 5.147553 5.120871 30 C 4.436111 4.416046 3.863280 4.443460 4.660239 31 C 3.735090 3.127906 2.571986 3.144259 3.637687 32 H 3.137275 4.473872 5.250774 6.665489 7.684117 33 H 1.080610 2.877588 3.627312 4.924659 5.982580 34 H 4.392534 2.663320 1.936259 2.510075 3.118080 35 H 4.956747 2.754652 2.175591 1.092838 2.158890 36 H 8.172388 5.780998 5.912869 4.970502 5.694237 37 H 8.674905 6.613041 6.870426 6.340459 7.075220 38 H 10.152698 8.403703 8.610196 8.305065 8.893735 39 H 8.676209 7.330900 6.981576 7.097492 7.242975 40 H 6.897666 5.182592 4.664974 4.633480 4.819849 41 H 4.067870 3.846617 2.740212 3.885884 3.844112 42 H 5.604598 6.155980 5.451834 6.197915 6.083753 43 H 5.079039 5.093554 4.710063 5.115207 5.369949 44 H 2.736165 1.090830 2.193570 2.832223 4.250322 45 H 3.309758 1.090315 2.185086 2.740536 4.196307 46 H 6.131524 4.249481 2.803089 2.177358 1.091987 47 H 6.901881 4.735824 3.531872 2.179071 1.093223 48 H 5.943671 4.267482 2.847884 2.182748 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447036 0.000000 18 C 2.240247 1.373113 0.000000 19 C 7.765667 6.630691 5.718123 0.000000 20 C 3.609633 2.541934 1.473937 4.244285 0.000000 21 C 4.741074 3.037368 2.510094 3.727755 1.406333 22 C 5.999311 4.417924 3.784713 2.459281 2.431131 23 C 6.349571 5.223254 4.285543 1.432595 2.811692 24 C 5.560128 4.956732 3.775357 2.460242 2.430850 25 C 4.173436 3.774161 2.495142 3.729664 1.405578 26 C 3.890355 6.287708 5.802694 10.362285 6.815658 27 C 4.904150 7.287062 6.609817 10.610391 7.433474 28 C 6.159062 8.578943 7.963149 11.951712 8.815380 29 C 6.608863 9.034537 8.606407 12.998141 9.609487 30 C 5.899550 8.256835 8.010639 12.807126 9.148644 31 C 4.555646 6.893572 6.654464 11.557529 7.814903 32 H 6.791414 7.967811 7.087315 8.949997 7.184197 33 H 5.778678 7.677801 7.276555 11.359526 8.140341 34 H 2.478540 4.245586 3.230445 7.153141 3.835273 35 H 2.122655 4.276977 4.346355 9.834468 5.719772 36 H 3.505558 1.079724 2.214772 6.623674 2.943592 37 H 4.848825 2.748881 2.735060 4.592087 2.164970 38 H 6.887378 5.080404 4.657895 2.679537 3.413874 39 H 6.199811 5.895403 4.644179 2.681605 3.413408 40 H 3.793020 4.045267 2.695298 4.602280 2.154089 41 H 4.926790 7.193321 6.340489 9.856271 6.978353 42 H 7.672517 10.100234 9.682317 14.017482 10.679798 43 H 6.540289 8.810491 8.705953 13.695237 9.918837 44 H 3.406240 5.177434 5.046260 9.938945 6.170213 45 H 2.570216 3.958182 3.573368 8.186064 4.523113 46 H 2.783798 4.830490 4.222777 8.619514 5.120708 47 H 2.697311 4.495826 4.406512 9.456143 5.593738 48 H 3.447788 5.727748 5.428307 10.284664 6.555174 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405873 0.000000 24 C 2.793285 2.430055 1.404758 0.000000 25 C 2.418606 2.794250 2.418904 1.389055 0.000000 26 C 8.094169 9.139822 9.097762 7.982867 6.767597 27 C 8.770968 9.684454 9.443751 8.216197 7.125596 28 C 10.156003 11.071094 10.807804 9.559105 8.491257 29 C 10.913502 11.928137 11.791652 10.597756 9.448731 30 C 10.387075 11.500745 11.526627 10.427164 9.190220 31 C 9.028397 10.164535 10.249885 9.201660 7.934250 32 H 7.963549 8.417229 8.150580 7.381548 6.868256 33 H 9.160727 10.126953 10.188193 9.280025 8.220903 34 H 5.168291 6.059236 5.901084 4.774827 3.586764 35 H 6.826770 8.099224 8.430906 7.567610 6.189193 36 H 2.937041 4.260864 5.288453 5.297795 4.298957 37 H 1.084714 2.134923 3.395392 3.877754 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878595 39 H 3.877727 3.412385 2.159483 1.084448 2.150218 40 H 3.400150 3.877587 3.400695 2.144641 1.083352 41 H 8.333396 9.132576 8.760460 7.481203 6.491832 42 H 11.990673 12.994850 12.830176 11.615983 10.488164 43 H 11.110523 12.276473 12.385989 11.332818 10.063172 44 H 7.143578 8.304271 8.616809 7.830258 6.590028 45 H 5.473254 6.576471 6.874551 6.144705 4.949821 46 H 6.480168 7.469223 7.350863 6.189321 4.957609 47 H 6.793602 7.951163 8.109803 7.141542 5.828167 48 H 7.863159 8.969210 8.974426 7.858598 6.573463 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436368 1.389055 0.000000 30 C 2.452695 2.794378 2.387534 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399825 1.387930 32 H 5.686853 5.690784 6.528248 7.293263 7.291166 33 H 3.209571 3.724607 4.143209 4.150215 3.683036 34 H 3.211591 3.627059 5.015220 5.901879 5.659178 35 H 2.776776 4.057089 5.015494 5.073900 4.119343 36 H 7.340594 8.362158 9.648544 10.072935 9.250388 37 H 8.396407 9.213115 10.584187 11.228065 10.577903 38 H 10.118581 10.708672 12.097399 12.924812 12.451194 39 H 8.203759 8.253480 9.544201 10.675604 10.646141 40 H 5.946465 6.188495 7.532275 8.539337 8.372944 41 H 2.151420 1.081712 2.148678 3.409573 3.875959 42 H 3.920027 3.411530 2.150089 1.083791 2.168383 43 H 3.418645 3.877874 3.385906 2.168460 1.084089 44 H 2.748231 4.000356 4.939973 4.997930 4.061650 45 H 3.475608 4.511041 5.737332 6.159201 5.448917 46 H 3.342242 3.676467 4.757279 5.462515 5.243505 47 H 4.029439 4.751231 5.664115 5.986224 5.430671 48 H 2.689099 3.217427 3.954309 4.262805 3.872734 31 32 33 34 35 31 C 0.000000 32 H 6.537274 0.000000 33 H 3.176691 4.167150 0.000000 34 H 4.454877 5.000493 4.977525 0.000000 35 H 2.847375 7.156214 4.838382 3.509081 0.000000 36 H 7.889856 8.768032 8.598235 5.286211 5.220386 37 H 9.197353 8.419227 9.337997 5.699130 6.841245 38 H 11.099388 9.173240 10.967505 7.083016 8.968302 39 H 9.496116 7.433133 9.551818 5.052102 8.103913 40 H 7.175201 6.500164 7.631650 2.796066 5.646952 41 H 3.373220 5.347113 4.268983 3.188166 4.539325 42 H 3.394468 8.080022 4.915002 6.954996 6.080839 43 H 2.138120 8.077688 4.186827 6.579303 4.588962 44 H 2.815790 5.169683 2.699943 3.650067 2.582219 45 H 4.117474 4.606404 3.800376 2.563548 3.028902 46 H 4.265676 7.462460 6.313066 2.698765 3.066426 47 H 4.451068 8.635505 6.902471 3.929118 2.519448 48 H 3.087652 7.944138 5.814514 3.787526 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315969 0.000000 38 H 4.720354 2.459247 0.000000 39 H 6.311708 4.962159 4.307513 0.000000 40 H 4.771432 4.303620 4.961941 2.474077 0.000000 41 H 8.269849 8.885852 10.178551 7.416339 5.509537 42 H 11.134544 12.310680 13.996788 11.653270 9.558803 43 H 9.754482 11.217996 13.195439 11.604611 9.288220 44 H 6.068578 7.158397 9.114140 8.340390 6.141715 45 H 4.863730 5.577721 7.397257 6.710361 4.629197 46 H 5.840913 6.915077 8.493786 6.413873 4.080078 47 H 5.385901 6.979606 8.879371 7.559772 5.174385 48 H 6.722311 8.141164 9.957326 8.124316 5.738841 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529403 0.000000 44 H 4.487187 5.997905 4.538217 0.000000 45 H 4.592273 7.218002 6.095220 1.771956 0.000000 46 H 3.522205 6.416211 6.075528 4.788783 4.429495 47 H 4.923168 6.899499 6.007719 4.935618 4.840407 48 H 3.581868 5.158406 4.566033 4.439061 4.755977 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773695 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275631 0.0713018 0.0647601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3146007672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= -0.000008 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 3675. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1443 987. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3675. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2426 2246. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 0.000000031 -0.000000186 2 9 0.000000240 0.000000528 0.000000243 3 9 0.000000275 0.000000661 0.000000176 4 8 0.000000020 0.000000111 0.000000007 5 7 0.000000208 -0.000000074 0.000000482 6 7 0.000000058 -0.000000114 0.000000351 7 7 0.000000409 0.000000011 0.000000671 8 7 -0.000000112 -0.000000086 -0.000000205 9 7 -0.000000467 -0.000001160 -0.000000477 10 6 0.000000204 -0.000000194 0.000000595 11 6 0.000000124 0.000000017 0.000000586 12 6 0.000000190 0.000000152 0.000000241 13 6 0.000000100 0.000000184 0.000000092 14 6 0.000000015 0.000000290 -0.000000106 15 6 -0.000000032 0.000000371 -0.000000276 16 6 -0.000000036 0.000000030 -0.000000145 17 6 -0.000000184 -0.000000221 -0.000000266 18 6 -0.000000162 -0.000000256 -0.000000266 19 6 -0.000000584 -0.000000911 -0.000000592 20 6 -0.000000258 -0.000000443 -0.000000309 21 6 -0.000000289 -0.000000642 -0.000000282 22 6 -0.000000276 -0.000000847 -0.000000398 23 6 -0.000000330 -0.000000835 -0.000000370 24 6 -0.000000339 -0.000000643 -0.000000299 25 6 -0.000000192 -0.000000480 -0.000000342 26 6 0.000000175 0.000000417 0.000000137 27 6 0.000000152 0.000000455 0.000000161 28 6 0.000000233 0.000000631 0.000000244 29 6 0.000000317 0.000000784 0.000000259 30 6 0.000000272 0.000000755 0.000000312 31 6 0.000000249 0.000000542 0.000000236 32 1 0.000000175 -0.000000320 0.000000611 33 1 0.000000327 0.000000263 0.000000592 34 1 -0.000000019 -0.000000022 -0.000000059 35 1 0.000000090 0.000000331 -0.000000017 36 1 -0.000000208 -0.000000311 -0.000000321 37 1 -0.000000277 -0.000000631 -0.000000302 38 1 -0.000000408 -0.000000936 -0.000000419 39 1 -0.000000359 -0.000000620 -0.000000413 40 1 -0.000000219 -0.000000318 -0.000000317 41 1 0.000000112 0.000000349 0.000000077 42 1 0.000000374 0.000000920 0.000000325 43 1 0.000000358 0.000000849 0.000000357 44 1 0.000000187 0.000000146 0.000000339 45 1 0.000000061 -0.000000047 0.000000179 46 1 -0.000000068 0.000000321 -0.000000321 47 1 -0.000000043 0.000000431 -0.000000386 48 1 0.000000041 0.000000533 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001160 RMS 0.000000384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000175 RMS 0.000000022 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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 27 29 30 31 32 33 DE= 3.27D-11 DEPred=-8.71D-12 R=-3.76D+00 Trust test=-3.76D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00106 0.00230 0.00378 0.00393 0.00510 Eigenvalues --- 0.00878 0.00946 0.01452 0.01470 0.01565 Eigenvalues --- 0.01746 0.01850 0.01958 0.02006 0.02025 Eigenvalues --- 0.02084 0.02095 0.02123 0.02135 0.02138 Eigenvalues --- 0.02154 0.02160 0.02168 0.02187 0.02189 Eigenvalues --- 0.02204 0.02216 0.02227 0.02266 0.02423 Eigenvalues --- 0.02439 0.02455 0.03126 0.04317 0.04502 Eigenvalues --- 0.04708 0.05129 0.05214 0.05387 0.05521 Eigenvalues --- 0.05567 0.05882 0.06413 0.06909 0.07275 Eigenvalues --- 0.07911 0.08107 0.08313 0.09739 0.12037 Eigenvalues --- 0.14497 0.14694 0.15469 0.15861 0.15932 Eigenvalues --- 0.15991 0.16002 0.16005 0.16009 0.16014 Eigenvalues --- 0.16042 0.16142 0.16269 0.16755 0.17859 Eigenvalues --- 0.19366 0.19723 0.20415 0.21391 0.21950 Eigenvalues --- 0.22172 0.22909 0.23005 0.23091 0.23468 Eigenvalues --- 0.24019 0.24607 0.24685 0.24976 0.24996 Eigenvalues --- 0.25277 0.25652 0.25849 0.26004 0.26882 Eigenvalues --- 0.27076 0.28239 0.28890 0.29825 0.30339 Eigenvalues --- 0.31992 0.33327 0.34095 0.34414 0.34485 Eigenvalues --- 0.34513 0.34795 0.34890 0.35257 0.35339 Eigenvalues --- 0.35390 0.35423 0.35472 0.35507 0.35712 Eigenvalues --- 0.35727 0.35958 0.36166 0.36353 0.36811 Eigenvalues --- 0.37688 0.38703 0.40354 0.41542 0.42254 Eigenvalues --- 0.42881 0.44224 0.44378 0.44826 0.45176 Eigenvalues --- 0.46223 0.46545 0.46977 0.47242 0.47381 Eigenvalues --- 0.48378 0.48686 0.49318 0.50562 0.50735 Eigenvalues --- 0.52097 0.52660 0.54703 0.57889 0.63379 Eigenvalues --- 0.65618 0.69205 1.26159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.72295835D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.85370 0.16531 -0.01971 0.00069 0.00001 Iteration 1 RMS(Cart)= 0.00000975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 0.00000 0.00000 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84602 0.00000 0.00000 0.00000 0.00000 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97984 0.00000 0.00000 0.00000 0.00000 2.97984 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65672 0.00000 0.00000 0.00000 0.00000 2.65672 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86590 0.00000 0.00000 0.00000 0.00000 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A5 2.26568 0.00000 0.00000 0.00000 0.00000 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A24 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93540 0.00000 0.00000 0.00000 0.00000 1.93540 A29 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.93174 0.00000 0.00000 0.00000 0.00000 1.93175 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13662 0.00000 0.00000 0.00000 0.00000 2.13662 A41 2.16654 0.00000 0.00000 0.00000 0.00000 2.16654 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.24625 0.00000 0.00000 0.00000 0.00000 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20655 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D2 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11204 D5 1.23327 0.00000 0.00000 0.00000 0.00000 1.23327 D6 -0.87111 0.00000 0.00000 0.00000 0.00000 -0.87111 D7 -2.96875 0.00000 0.00000 0.00000 0.00000 -2.96875 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D10 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D11 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D12 -3.11836 0.00000 0.00000 0.00000 0.00000 -3.11836 D13 0.03185 0.00000 0.00000 0.00000 0.00000 0.03185 D14 -1.56239 0.00000 0.00000 0.00000 0.00000 -1.56239 D15 2.57636 0.00000 0.00000 0.00000 0.00000 2.57636 D16 0.53802 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.55090 0.00000 0.00000 0.00000 0.00000 1.55090 D18 -0.59353 0.00000 -0.00001 0.00000 0.00000 -0.59353 D19 -2.63188 0.00000 -0.00001 0.00000 0.00000 -2.63188 D20 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D21 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D25 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D28 0.01242 0.00000 0.00000 0.00000 0.00000 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90991 D31 3.02352 0.00000 0.00000 0.00000 0.00000 3.02352 D32 -1.14109 0.00000 0.00000 0.00000 0.00000 -1.14109 D33 3.03994 0.00000 0.00000 0.00000 0.00000 3.03994 D34 -1.12964 0.00000 0.00000 0.00000 0.00000 -1.12964 D35 0.98893 0.00000 0.00000 0.00000 0.00000 0.98893 D36 -1.15727 0.00000 0.00000 0.00000 0.00000 -1.15727 D37 0.95634 0.00000 0.00000 0.00000 0.00000 0.95634 D38 3.07491 0.00000 0.00000 0.00000 0.00000 3.07491 D39 -1.05217 0.00000 0.00000 0.00000 0.00000 -1.05217 D40 1.08381 0.00000 0.00000 0.00000 0.00000 1.08381 D41 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02728 0.00000 0.00000 0.00000 0.00000 -1.02728 D44 1.03588 0.00000 0.00000 0.00000 0.00000 1.03588 D45 1.00848 0.00000 0.00000 0.00000 0.00000 1.00849 D46 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D47 -1.07556 0.00000 0.00000 0.00000 0.00000 -1.07556 D48 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01457 D49 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D50 2.06814 0.00000 0.00000 0.00000 0.00000 2.06813 D51 -1.05859 0.00000 0.00000 0.00000 0.00000 -1.05859 D52 -2.10885 0.00000 0.00000 0.00000 0.00000 -2.10885 D53 1.04761 0.00000 0.00000 0.00000 0.00000 1.04761 D54 1.00684 0.00000 0.00000 0.00000 0.00000 1.00684 D55 3.10217 0.00000 0.00000 0.00000 0.00000 3.10217 D56 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 0.00000 0.00000 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08050 0.00000 0.00000 0.00000 0.00000 3.08050 D61 -1.10735 0.00000 0.00000 0.00000 0.00000 -1.10735 D62 0.98308 0.00000 0.00000 0.00000 0.00000 0.98308 D63 2.35672 0.00000 0.00000 0.00000 0.00000 2.35671 D64 -0.81464 0.00000 0.00000 0.00000 0.00000 -0.81464 D65 -1.76873 0.00000 0.00000 0.00000 0.00000 -1.76874 D66 1.34310 0.00000 0.00000 0.00000 0.00000 1.34310 D67 0.29759 0.00000 0.00000 0.00000 0.00000 0.29759 D68 -2.87376 0.00000 0.00000 0.00000 0.00000 -2.87376 D69 -0.01183 0.00000 0.00000 0.00000 0.00000 -0.01182 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10424 0.00000 0.00000 0.00000 0.00000 3.10424 D72 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02286 D73 2.87684 0.00000 0.00000 -0.00001 -0.00002 2.87683 D74 -0.26772 0.00000 0.00000 -0.00001 -0.00002 -0.26774 D75 -0.27999 0.00000 0.00000 -0.00001 -0.00002 -0.28000 D76 2.85863 0.00000 0.00000 -0.00001 -0.00002 2.85862 D77 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D78 -0.03263 0.00000 0.00000 0.00000 0.00000 -0.03263 D79 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11189 D81 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D82 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D83 0.00769 0.00000 0.00000 0.00000 0.00000 0.00770 D84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11669 0.00000 0.00000 0.00000 0.00000 -3.11669 D88 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13937 0.00000 0.00000 0.00000 0.00000 3.13938 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.223454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976851 7.971726 6.696926 2 9 0 -2.016905 10.811575 2.783792 3 9 0 2.367128 9.375161 -0.102696 4 8 0 1.104928 8.434490 4.445319 5 7 0 1.123575 11.229112 5.090326 6 7 0 2.132018 10.951825 5.962011 7 7 0 2.710042 12.671573 4.595497 8 7 0 -0.486137 7.370471 6.501432 9 7 0 3.756469 4.178474 12.018943 10 6 0 3.052624 11.841745 5.621993 11 6 0 1.492176 12.253313 4.287995 12 6 0 -0.101632 10.449357 5.099350 13 6 0 -0.045962 9.200648 4.160446 14 6 0 -1.344571 8.331301 4.371052 15 6 0 -1.359595 7.097172 3.445098 16 6 0 -1.466047 7.883997 5.808911 17 6 0 -2.189193 7.268030 8.064044 18 6 0 -0.867237 7.020395 7.787376 19 6 0 2.976414 4.663374 11.304154 20 6 0 0.121787 6.424048 8.703178 21 6 0 -0.119231 6.345763 10.086491 22 6 0 0.809619 5.768413 10.940905 23 6 0 2.014226 5.258754 10.425494 24 6 0 2.270062 5.339610 9.046598 25 6 0 1.331991 5.916333 8.199906 26 6 0 0.066134 9.652618 2.700975 27 6 0 1.181174 9.301664 1.931652 28 6 0 1.278877 9.730877 0.613867 29 6 0 0.301638 10.509757 0.007381 30 6 0 -0.815227 10.868089 0.761504 31 6 0 -0.909888 10.437941 2.077696 32 1 0 4.001815 11.898744 6.136911 33 1 0 0.851045 12.655874 3.516883 34 1 0 0.959388 8.016133 5.315994 35 1 0 -2.207895 8.958541 4.135387 36 1 0 -2.739763 7.060740 8.969422 37 1 0 -1.032784 6.754810 10.504471 38 1 0 0.614522 5.716165 12.006304 39 1 0 3.199245 4.948427 8.647070 40 1 0 1.528431 5.971105 7.135921 41 1 0 1.965353 8.698115 2.368566 42 1 0 0.415276 10.824700 -1.023395 43 1 0 -1.611396 11.473787 0.343779 44 1 0 -0.931406 11.097834 4.814985 45 1 0 -0.249470 10.125196 6.129811 46 1 0 -0.472632 6.483958 3.617439 47 1 0 -2.247827 6.489290 3.636563 48 1 0 -1.373672 7.401985 2.396232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929387 0.000000 3 F 8.761427 5.441951 0.000000 4 O 4.684528 4.261108 4.812738 0.000000 5 N 5.477702 3.918807 5.652525 2.868152 0.000000 6 N 5.960003 5.228222 6.270710 3.113237 1.361499 7 N 7.671069 5.393134 5.749516 4.533410 2.200551 8 N 2.569704 5.292003 7.468227 2.809133 4.412653 9 N 9.383508 12.752172 13.261597 9.083178 10.229827 10 C 7.244797 5.900572 6.271045 4.097251 2.092658 11 C 6.641320 4.081039 5.322356 3.841630 1.352253 12 C 4.117984 3.026761 5.857469 2.437874 1.452319 13 C 4.066213 2.893938 4.901820 1.411630 2.519358 14 C 2.864144 3.020461 5.905994 2.452796 3.873811 15 C 3.735606 3.829644 5.627125 2.977035 5.093706 16 C 1.754650 4.245644 7.201659 2.961813 4.290956 17 C 1.727601 6.361404 9.586225 5.030610 5.958826 18 C 2.558239 6.382056 8.846427 4.130187 5.380586 19 C 8.222719 11.633150 12.356715 8.047820 9.227870 20 C 4.002738 7.672257 9.554791 4.810177 6.094663 21 C 4.722170 8.767784 10.916902 6.138743 7.096008 22 C 6.099451 9.998060 11.721587 7.027647 8.009187 23 C 6.795093 10.270318 11.309824 6.831882 8.056206 24 C 6.322902 9.356453 10.000234 5.666356 7.186985 25 C 5.004968 8.031985 9.053629 4.526544 6.159428 26 C 5.296487 2.385181 3.637599 2.367628 3.051641 27 C 6.462642 3.637813 2.355941 2.660137 3.700757 28 C 7.629511 4.091290 1.350661 4.048568 4.723083 29 C 7.870204 3.629765 2.359167 4.964605 5.198979 30 C 6.949156 2.353056 3.619814 4.814550 4.756889 31 C 5.629551 1.365159 4.077063 3.698505 3.719793 32 H 8.027258 6.974979 6.926281 4.822291 3.134966 33 H 6.834230 3.487692 5.114971 4.329726 2.141411 34 H 4.171681 4.804671 5.761154 0.976873 3.225077 35 H 2.850716 2.301526 6.250260 3.368306 4.143199 36 H 2.459744 7.270028 10.664905 6.093960 6.880995 37 H 4.444962 8.776943 11.442798 6.641119 7.347260 38 H 6.795220 10.860126 12.770582 8.049738 8.859033 39 H 7.147556 9.796058 9.841077 5.847522 7.510382 40 H 4.949017 7.412192 8.042922 3.672460 5.656413 41 H 6.609669 4.527416 2.593636 2.263345 3.810842 42 H 8.902210 4.517782 2.599725 6.007958 6.167887 43 H 7.381827 2.560591 4.520201 5.782592 5.483579 44 H 4.183073 2.320776 6.166969 3.372938 2.077497 45 H 3.521030 3.845879 6.800976 2.744156 2.045584 46 H 4.238845 4.669905 5.501154 2.641715 5.218598 47 H 3.477775 4.411654 6.603644 3.959654 5.995473 48 H 4.625014 3.491311 4.912397 3.377614 5.304836 6 7 8 9 10 6 N 0.000000 7 N 2.271343 0.000000 8 N 4.468983 6.476868 0.000000 9 N 9.230577 11.328516 7.657120 0.000000 10 C 1.324796 1.363697 5.769621 10.007102 0.000000 11 C 2.214858 1.323894 5.714470 11.406034 2.093785 12 C 2.446599 3.619063 3.404881 10.103944 3.487295 13 C 3.325035 4.453330 3.003917 10.071578 4.325824 14 C 4.635188 5.943754 2.489704 10.087459 5.763973 15 C 5.777938 6.997092 3.190424 10.402102 6.835021 16 C 4.730865 6.467841 1.305189 8.920206 6.009750 17 C 6.054896 8.076608 2.313579 7.780584 7.372865 18 C 5.271018 7.410858 1.386160 6.881957 6.580243 19 C 8.294343 10.450276 6.510282 1.163846 9.155423 20 C 5.661784 7.912248 2.472442 5.408125 6.887303 21 C 6.579914 8.841474 3.746637 4.842785 7.758751 22 C 7.307934 9.567101 4.894333 3.517669 8.378977 23 C 7.235165 9.456368 5.109738 2.596439 8.215088 24 C 6.405521 8.588571 4.266017 3.520295 7.390405 25 C 5.568160 7.779721 2.881826 4.845956 6.687057 26 C 4.073103 4.437741 4.467289 11.419692 4.716327 27 C 4.457682 4.559583 5.233768 11.603132 4.855199 28 C 5.551685 5.152602 6.584088 12.924527 5.716928 29 C 6.245265 5.614683 7.255922 14.010661 6.392650 30 C 5.978172 5.511768 6.729666 13.870158 6.287498 31 C 4.960359 4.942906 5.399850 12.640578 5.498563 32 H 2.103185 2.154506 6.385910 9.708814 1.081367 33 H 3.243967 2.149307 6.215390 12.352846 3.152973 34 H 3.226559 5.025636 1.977798 8.214670 4.371564 35 H 5.113177 6.179354 3.329352 10.980580 6.180285 36 H 6.922378 8.961754 3.356447 7.733568 8.222836 37 H 6.947291 9.161484 4.086830 5.645181 8.148991 38 H 8.139313 10.377329 5.852503 3.498069 9.177500 39 H 6.662530 8.735075 4.904294 3.503263 7.529304 40 H 5.152665 7.262660 2.533632 5.658761 6.251365 41 H 4.244977 4.615425 4.985281 10.805787 4.652886 42 H 7.194391 6.344198 8.328702 15.014609 7.221576 43 H 6.771271 6.179533 7.484658 14.776502 7.053227 44 H 3.274378 3.973030 4.115288 11.034071 4.132451 45 H 2.526452 4.194862 2.789735 9.278627 3.756094 46 H 5.678297 7.026563 3.017202 9.684308 6.719490 47 H 6.671205 7.982521 3.476710 10.566728 7.790089 48 H 6.132373 7.020116 4.200164 11.371277 7.050467 11 12 13 14 15 11 C 0.000000 12 C 2.540232 0.000000 13 C 3.420659 1.563302 0.000000 14 C 4.841096 2.561538 1.576865 0.000000 15 C 5.952215 3.944131 2.581078 1.542949 0.000000 16 C 5.491374 2.991016 2.543156 1.510720 2.493599 17 C 7.257002 4.823709 4.854537 3.934733 4.695966 18 C 6.722791 4.423733 4.310756 3.690202 4.370777 19 C 10.442060 9.025052 8.986333 8.955027 9.299952 20 C 7.439901 5.407458 5.326730 4.955314 5.504089 21 C 8.433168 6.458433 6.578278 6.173335 6.797883 22 C 9.315633 7.540914 7.647672 7.373731 7.915695 23 C 9.320155 7.732207 7.683341 7.574849 7.967959 24 C 8.429039 6.878605 6.644250 6.623935 6.902191 25 C 7.448894 5.676005 5.385417 5.258914 5.589921 26 C 3.363903 2.532812 1.531959 2.554432 3.019392 27 C 3.789632 3.605149 2.546290 3.643030 3.688605 28 C 4.461771 4.747797 3.822900 4.791422 4.681218 29 C 4.772948 5.108270 4.368357 5.147553 5.120872 30 C 4.436113 4.416046 3.863280 4.443459 4.660239 31 C 3.735091 3.127907 2.571985 3.144259 3.637687 32 H 3.137275 4.473872 5.250775 6.665490 7.684118 33 H 1.080610 2.877588 3.627311 4.924659 5.982579 34 H 4.392532 2.663320 1.936259 2.510075 3.118081 35 H 4.956747 2.754651 2.175591 1.092838 2.158890 36 H 8.172385 5.780997 5.912869 4.970502 5.694238 37 H 8.674879 6.613022 6.870415 6.340455 7.075223 38 H 10.152678 8.403689 8.610189 8.305062 8.893738 39 H 8.676231 7.330916 6.981586 7.097495 7.242972 40 H 6.897691 5.182612 4.664988 4.633484 4.819844 41 H 4.067867 3.846616 2.740212 3.885884 3.844114 42 H 5.604598 6.155980 5.451834 6.197916 6.083754 43 H 5.079041 5.093555 4.710063 5.115206 5.369948 44 H 2.736165 1.090830 2.193570 2.832223 4.250322 45 H 3.309758 1.090315 2.185086 2.740536 4.196307 46 H 6.131524 4.249481 2.803089 2.177358 1.091987 47 H 6.901880 4.735824 3.531873 2.179071 1.093223 48 H 5.943672 4.267482 2.847885 2.182748 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447036 0.000000 18 C 2.240247 1.373113 0.000000 19 C 7.765667 6.630690 5.718123 0.000000 20 C 3.609633 2.541934 1.473937 4.244284 0.000000 21 C 4.741072 3.037369 2.510093 3.727755 1.406333 22 C 5.999310 4.417924 3.784713 2.459281 2.431130 23 C 6.349570 5.223253 4.285542 1.432595 2.811691 24 C 5.560129 4.956730 3.775357 2.460242 2.430849 25 C 4.173437 3.774160 2.495142 3.729664 1.405578 26 C 3.890355 6.287708 5.802694 10.362286 6.815658 27 C 4.904151 7.287063 6.609817 10.610392 7.433474 28 C 6.159062 8.578943 7.963149 11.951714 8.815380 29 C 6.608863 9.034537 8.606407 12.998143 9.609487 30 C 5.899549 8.256834 8.010639 12.807127 9.148643 31 C 4.555645 6.893571 6.654464 11.557530 7.814902 32 H 6.791413 7.967807 7.087312 8.949996 7.184194 33 H 5.778677 7.677798 7.276553 11.359526 8.140339 34 H 2.478540 4.245586 3.230446 7.153142 3.835273 35 H 2.122655 4.276976 4.346355 9.834467 5.719772 36 H 3.505558 1.079724 2.214772 6.623671 2.943592 37 H 4.848822 2.748884 2.735059 4.592087 2.164970 38 H 6.887376 5.080405 4.657894 2.679537 3.413873 39 H 6.199812 5.895400 4.644179 2.681605 3.413408 40 H 3.793022 4.045264 2.695297 4.602280 2.154089 41 H 4.926790 7.193321 6.340490 9.856273 6.978354 42 H 7.672517 10.100234 9.682317 14.017483 10.679798 43 H 6.540289 8.810490 8.705952 13.695238 9.918837 44 H 3.406241 5.177433 5.046259 9.938946 6.170213 45 H 2.570215 3.958179 3.573366 8.186064 4.523112 46 H 2.783798 4.830492 4.222778 8.619515 5.120709 47 H 2.697311 4.495828 4.406512 9.456142 5.593739 48 H 3.447788 5.727749 5.428307 10.284664 6.555175 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405873 0.000000 24 C 2.793285 2.430055 1.404758 0.000000 25 C 2.418607 2.794250 2.418904 1.389055 0.000000 26 C 8.094164 9.139818 9.097763 7.982873 6.767604 27 C 8.770963 9.684450 9.443752 8.216204 7.125603 28 C 10.155998 11.071091 10.807805 9.559112 8.491263 29 C 10.913498 11.928133 11.791653 10.597762 9.448738 30 C 10.387070 11.500740 11.526628 10.427170 9.190226 31 C 9.028391 10.164530 10.249885 9.201666 7.934256 32 H 7.963529 8.417211 8.150578 7.381564 6.868272 33 H 9.160713 10.126941 10.188193 9.280036 8.220914 34 H 5.168287 6.059232 5.901085 4.774834 3.586773 35 H 6.826768 8.099222 8.430906 7.567612 6.189195 36 H 2.937043 4.260865 5.288451 5.297791 4.298954 37 H 1.084714 2.134924 3.395392 3.877754 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878595 39 H 3.877727 3.412385 2.159483 1.084448 2.150218 40 H 3.400150 3.877587 3.400695 2.144642 1.083352 41 H 8.333391 9.132572 8.760461 7.481211 6.491840 42 H 11.990669 12.994846 12.830178 11.615989 10.488170 43 H 11.110518 12.276469 12.385990 11.332824 10.063178 44 H 7.143568 8.304263 8.616810 7.830267 6.590038 45 H 5.473243 6.576462 6.874552 6.144715 4.949832 46 H 6.480171 7.469226 7.350864 6.189319 4.957607 47 H 6.793606 7.951167 8.109803 7.141538 5.828162 48 H 7.863161 8.969211 8.974427 7.858597 6.573462 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436368 1.389055 0.000000 30 C 2.452695 2.794378 2.387534 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399825 1.387930 32 H 5.686855 5.690786 6.528251 7.293266 7.291169 33 H 3.209569 3.724603 4.143205 4.150213 3.683036 34 H 3.211591 3.627059 5.015219 5.901879 5.659178 35 H 2.776776 4.057089 5.015494 5.073900 4.119343 36 H 7.340594 8.362159 9.648544 10.072935 9.250387 37 H 8.396396 9.213105 10.584177 11.228055 10.577893 38 H 10.118574 10.708666 12.097393 12.924805 12.451186 39 H 8.203770 8.253492 9.544213 10.675615 10.646151 40 H 5.946478 6.188508 7.532287 8.539348 8.372955 41 H 2.151420 1.081712 2.148678 3.409573 3.875959 42 H 3.920027 3.411531 2.150089 1.083791 2.168383 43 H 3.418645 3.877874 3.385906 2.168460 1.084089 44 H 2.748231 4.000354 4.939971 4.997929 4.061649 45 H 3.475608 4.511041 5.737331 6.159201 5.448917 46 H 3.342243 3.676469 4.757280 5.462516 5.243505 47 H 4.029440 4.751233 5.664117 5.986225 5.430671 48 H 2.689100 3.217429 3.954311 4.262807 3.872734 31 32 33 34 35 31 C 0.000000 32 H 6.537277 0.000000 33 H 3.176691 4.167150 0.000000 34 H 4.454877 5.000493 4.977523 0.000000 35 H 2.847374 7.156214 4.838381 3.509081 0.000000 36 H 7.889855 8.768026 8.598233 5.286211 5.220386 37 H 9.197342 8.419194 9.337974 5.699121 6.841240 38 H 11.099381 9.173212 10.967487 7.083010 8.968299 39 H 9.496126 7.433164 9.551837 5.052113 8.103917 40 H 7.175212 6.500197 7.631672 2.796084 5.646956 41 H 3.373220 5.347114 4.268977 3.188165 4.539325 42 H 3.394468 8.080026 4.915000 6.954996 6.080839 43 H 2.138120 8.077692 4.186829 6.579303 4.588961 44 H 2.815790 5.169682 2.699942 3.650067 2.582219 45 H 4.117474 4.606403 3.800376 2.563548 3.028901 46 H 4.265676 7.462461 6.313064 2.698765 3.066426 47 H 4.451067 8.635506 6.902470 3.929118 2.519449 48 H 3.087651 7.944141 5.814513 3.787527 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315977 0.000000 38 H 4.720357 2.459248 0.000000 39 H 6.311703 4.962159 4.307513 0.000000 40 H 4.771427 4.303620 4.961941 2.474078 0.000000 41 H 8.269850 8.885843 10.178544 7.416351 5.509552 42 H 11.134544 12.310670 13.996782 11.653281 9.558815 43 H 9.754481 11.217986 13.195431 11.604621 9.288230 44 H 6.068577 7.158379 9.114127 8.340405 6.141734 45 H 4.863727 5.577700 7.397243 6.710377 4.629218 46 H 5.840914 6.915081 8.493790 6.413870 4.080072 47 H 5.385902 6.979613 8.879377 7.559764 5.174374 48 H 6.722312 8.141166 9.957328 8.124315 5.738839 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529403 0.000000 44 H 4.487185 5.997903 4.538217 0.000000 45 H 4.592272 7.218002 6.095220 1.771956 0.000000 46 H 3.522208 6.416211 6.075527 4.788783 4.429495 47 H 4.923171 6.899500 6.007718 4.935618 4.840406 48 H 3.581871 5.158407 4.566032 4.439061 4.755977 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773695 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275632 0.0713018 0.0647601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3145966234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.000012 0.000002 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3692. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2383 2274. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3692. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3306 3024. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 0.000000091 -0.000000148 2 9 0.000000218 0.000000568 0.000000283 3 9 0.000000243 0.000000667 0.000000200 4 8 0.000000008 0.000000064 0.000000214 5 7 0.000000082 -0.000000082 0.000000373 6 7 0.000000193 -0.000000129 0.000000497 7 7 0.000000304 -0.000000044 0.000000701 8 7 -0.000000064 -0.000000117 -0.000000226 9 7 -0.000000491 -0.000001138 -0.000000503 10 6 0.000000243 -0.000000182 0.000000531 11 6 0.000000245 0.000000161 0.000000538 12 6 0.000000163 0.000000111 0.000000179 13 6 0.000000121 0.000000177 0.000000079 14 6 -0.000000061 0.000000253 -0.000000107 15 6 -0.000000012 0.000000368 -0.000000287 16 6 -0.000000108 0.000000048 -0.000000184 17 6 -0.000000147 -0.000000278 -0.000000307 18 6 -0.000000180 -0.000000216 -0.000000199 19 6 -0.000000300 -0.000001102 -0.000000331 20 6 -0.000000310 -0.000000416 -0.000000333 21 6 -0.000000335 -0.000000620 -0.000000318 22 6 -0.000000518 -0.000000760 -0.000000287 23 6 -0.000000388 -0.000000793 -0.000000414 24 6 -0.000000284 -0.000000615 -0.000000568 25 6 -0.000000213 -0.000000453 -0.000000394 26 6 0.000000144 0.000000411 0.000000143 27 6 0.000000207 0.000000449 0.000000114 28 6 0.000000234 0.000000656 0.000000200 29 6 0.000000324 0.000000771 0.000000260 30 6 0.000000293 0.000000773 0.000000233 31 6 0.000000229 0.000000556 0.000000204 32 1 0.000000148 -0.000000334 0.000000591 33 1 0.000000355 0.000000248 0.000000653 34 1 0.000000025 -0.000000006 -0.000000123 35 1 0.000000103 0.000000289 0.000000011 36 1 -0.000000188 -0.000000310 -0.000000349 37 1 -0.000000250 -0.000000667 -0.000000305 38 1 -0.000000399 -0.000000959 -0.000000393 39 1 -0.000000315 -0.000000622 -0.000000400 40 1 -0.000000210 -0.000000304 -0.000000283 41 1 0.000000103 0.000000346 0.000000075 42 1 0.000000369 0.000000910 0.000000361 43 1 0.000000371 0.000000838 0.000000375 44 1 0.000000154 0.000000127 0.000000351 45 1 0.000000063 -0.000000044 0.000000194 46 1 -0.000000084 0.000000322 -0.000000333 47 1 -0.000000014 0.000000464 -0.000000385 48 1 0.000000047 0.000000528 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001138 RMS 0.000000385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000214 RMS 0.000000034 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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 26 27 29 30 31 32 34 DE= -6.28D-11 DEPred=-1.22D-12 R= 5.13D+01 Trust test= 5.13D+01 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00227 0.00245 0.00324 0.00394 0.00514 Eigenvalues --- 0.00837 0.00972 0.01439 0.01495 0.01578 Eigenvalues --- 0.01751 0.01852 0.01972 0.02018 0.02053 Eigenvalues --- 0.02085 0.02094 0.02121 0.02133 0.02143 Eigenvalues --- 0.02154 0.02160 0.02168 0.02188 0.02192 Eigenvalues --- 0.02214 0.02220 0.02226 0.02266 0.02425 Eigenvalues --- 0.02453 0.02495 0.03135 0.04330 0.04584 Eigenvalues --- 0.04877 0.05140 0.05244 0.05359 0.05520 Eigenvalues --- 0.05564 0.05877 0.06416 0.06889 0.07267 Eigenvalues --- 0.07870 0.08113 0.08411 0.09753 0.12229 Eigenvalues --- 0.14469 0.14724 0.15428 0.15852 0.15922 Eigenvalues --- 0.15985 0.15998 0.16000 0.16008 0.16017 Eigenvalues --- 0.16036 0.16139 0.16259 0.17009 0.17982 Eigenvalues --- 0.19344 0.19893 0.20284 0.21392 0.21960 Eigenvalues --- 0.22131 0.22863 0.22937 0.23067 0.23559 Eigenvalues --- 0.24018 0.24495 0.24647 0.24975 0.24997 Eigenvalues --- 0.25360 0.25735 0.25910 0.25985 0.26872 Eigenvalues --- 0.27016 0.28302 0.28875 0.29813 0.30349 Eigenvalues --- 0.31990 0.33410 0.34064 0.34368 0.34460 Eigenvalues --- 0.34497 0.34744 0.34880 0.35280 0.35356 Eigenvalues --- 0.35390 0.35416 0.35473 0.35485 0.35732 Eigenvalues --- 0.35793 0.35959 0.36165 0.36444 0.36874 Eigenvalues --- 0.37828 0.38775 0.40267 0.41394 0.41880 Eigenvalues --- 0.42646 0.43124 0.44377 0.44813 0.45025 Eigenvalues --- 0.46156 0.46530 0.47021 0.47096 0.47320 Eigenvalues --- 0.48186 0.48411 0.49114 0.50658 0.50748 Eigenvalues --- 0.51810 0.52736 0.54850 0.57879 0.63219 Eigenvalues --- 0.65366 0.69254 1.26093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-8.86366295D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.23958 0.54835 0.09759 0.10899 0.00550 Iteration 1 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 0.00000 0.00000 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84602 0.00000 0.00000 0.00000 0.00000 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97984 0.00000 0.00000 0.00000 0.00000 2.97984 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65672 0.00000 0.00000 0.00000 0.00000 2.65672 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86590 0.00000 0.00000 0.00000 0.00000 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A5 2.26568 0.00000 0.00000 0.00000 0.00000 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A24 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93540 0.00000 0.00000 0.00000 0.00000 1.93540 A29 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13662 0.00000 0.00000 0.00000 0.00000 2.13662 A41 2.16654 0.00000 0.00000 0.00000 0.00000 2.16654 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.24625 0.00000 0.00000 0.00000 0.00000 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20655 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D2 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11204 D5 1.23327 0.00000 0.00000 0.00000 0.00000 1.23328 D6 -0.87111 0.00000 0.00000 0.00000 0.00000 -0.87111 D7 -2.96875 0.00000 0.00000 0.00000 0.00000 -2.96875 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D10 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D11 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D12 -3.11836 0.00000 0.00000 0.00000 0.00000 -3.11836 D13 0.03185 0.00000 0.00000 0.00000 0.00000 0.03185 D14 -1.56239 0.00000 0.00000 0.00000 0.00000 -1.56240 D15 2.57636 0.00000 0.00000 0.00000 0.00000 2.57636 D16 0.53801 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.55090 0.00000 0.00000 0.00000 0.00000 1.55090 D18 -0.59353 0.00000 0.00000 0.00000 0.00000 -0.59354 D19 -2.63188 0.00000 0.00000 0.00000 0.00000 -2.63188 D20 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D21 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D25 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D28 0.01242 0.00000 0.00000 0.00000 0.00000 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90991 0.00000 0.00000 0.00000 0.00000 0.90991 D31 3.02352 0.00000 0.00000 0.00000 0.00000 3.02352 D32 -1.14109 0.00000 0.00000 0.00000 0.00000 -1.14109 D33 3.03994 0.00000 0.00000 0.00000 0.00000 3.03994 D34 -1.12964 0.00000 0.00000 0.00000 0.00000 -1.12964 D35 0.98893 0.00000 0.00000 0.00000 0.00000 0.98893 D36 -1.15727 0.00000 0.00000 0.00000 0.00000 -1.15727 D37 0.95634 0.00000 0.00000 0.00000 0.00000 0.95634 D38 3.07491 0.00000 0.00000 0.00000 0.00000 3.07491 D39 -1.05217 0.00000 0.00000 0.00000 0.00000 -1.05217 D40 1.08381 0.00000 0.00000 0.00000 0.00000 1.08381 D41 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02728 0.00000 0.00000 0.00000 0.00000 -1.02728 D44 1.03588 0.00000 0.00000 0.00000 0.00000 1.03588 D45 1.00849 0.00000 0.00000 0.00000 0.00000 1.00848 D46 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D47 -1.07556 0.00000 0.00000 0.00000 0.00000 -1.07557 D48 -0.01457 0.00000 0.00000 0.00000 0.00000 -0.01456 D49 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D50 2.06813 0.00000 0.00000 0.00000 0.00000 2.06814 D51 -1.05859 0.00000 0.00000 0.00000 0.00000 -1.05859 D52 -2.10885 0.00000 0.00000 0.00000 0.00000 -2.10885 D53 1.04761 0.00000 0.00000 0.00000 0.00000 1.04761 D54 1.00684 0.00000 0.00000 0.00000 0.00000 1.00684 D55 3.10217 0.00000 0.00000 0.00000 0.00000 3.10218 D56 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 0.00000 0.00000 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08050 0.00000 0.00000 0.00000 0.00000 3.08050 D61 -1.10735 0.00000 0.00000 0.00000 0.00000 -1.10735 D62 0.98308 0.00000 0.00000 0.00000 0.00000 0.98308 D63 2.35671 0.00000 0.00000 0.00000 0.00000 2.35671 D64 -0.81464 0.00000 0.00000 0.00000 0.00000 -0.81464 D65 -1.76874 0.00000 0.00000 0.00000 0.00000 -1.76873 D66 1.34310 0.00000 0.00000 0.00000 0.00000 1.34310 D67 0.29759 0.00000 0.00000 0.00000 0.00000 0.29759 D68 -2.87376 0.00000 0.00000 0.00000 0.00000 -2.87376 D69 -0.01182 0.00000 0.00000 0.00000 0.00000 -0.01183 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10424 0.00000 0.00000 0.00000 0.00000 3.10424 D72 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02286 D73 2.87683 0.00000 0.00001 0.00000 0.00001 2.87684 D74 -0.26774 0.00000 0.00001 0.00000 0.00001 -0.26773 D75 -0.28000 0.00000 0.00001 0.00000 0.00001 -0.27999 D76 2.85862 0.00000 0.00001 0.00000 0.00001 2.85863 D77 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D78 -0.03263 0.00000 0.00000 0.00000 0.00000 -0.03263 D79 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D80 3.11189 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D82 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D83 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11669 0.00000 0.00000 0.00000 0.00000 -3.11669 D88 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14003 0.00000 0.00000 0.00000 0.00000 3.14002 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13938 0.00000 0.00000 0.00000 0.00000 3.13937 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.716833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976852 7.971728 6.696928 2 9 0 -2.016903 10.811579 2.783793 3 9 0 2.367124 9.375154 -0.102697 4 8 0 1.104927 8.434491 4.445320 5 7 0 1.123577 11.229112 5.090326 6 7 0 2.132017 10.951825 5.962013 7 7 0 2.710048 12.671566 4.595496 8 7 0 -0.486139 7.370473 6.501433 9 7 0 3.756472 4.178477 12.018941 10 6 0 3.052626 11.841741 5.621994 11 6 0 1.492182 12.253309 4.287993 12 6 0 -0.101631 10.449359 5.099349 13 6 0 -0.045963 9.200649 4.160446 14 6 0 -1.344573 8.331303 4.371053 15 6 0 -1.359597 7.097173 3.445099 16 6 0 -1.466048 7.883999 5.808912 17 6 0 -2.189194 7.268030 8.064045 18 6 0 -0.867238 7.020396 7.787376 19 6 0 2.976416 4.663377 11.304153 20 6 0 0.121786 6.424049 8.703178 21 6 0 -0.119238 6.345750 10.086489 22 6 0 0.809613 5.768400 10.940903 23 6 0 2.014227 5.258756 10.425493 24 6 0 2.270069 5.339626 9.046599 25 6 0 1.331997 5.916348 8.199907 26 6 0 0.066133 9.652618 2.700975 27 6 0 1.181172 9.301660 1.931651 28 6 0 1.278874 9.730872 0.613866 29 6 0 0.301637 10.509754 0.007380 30 6 0 -0.815227 10.868089 0.761503 31 6 0 -0.909888 10.437943 2.077696 32 1 0 4.001817 11.898739 6.136914 33 1 0 0.851054 12.655869 3.516878 34 1 0 0.959386 8.016134 5.315996 35 1 0 -2.207896 8.958543 4.135388 36 1 0 -2.739764 7.060740 8.969422 37 1 0 -1.032796 6.754784 10.504469 38 1 0 0.614511 5.716141 12.006301 39 1 0 3.199258 4.948455 8.647072 40 1 0 1.528442 5.971131 7.135924 41 1 0 1.965350 8.698110 2.368565 42 1 0 0.415275 10.824696 -1.023397 43 1 0 -1.611395 11.473788 0.343779 44 1 0 -0.931405 11.097837 4.814984 45 1 0 -0.249471 10.125198 6.129810 46 1 0 -0.472635 6.483958 3.617440 47 1 0 -2.247830 6.489292 3.636564 48 1 0 -1.373673 7.401987 2.396233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929389 0.000000 3 F 8.761426 5.441951 0.000000 4 O 4.684528 4.261108 4.812739 0.000000 5 N 5.477703 3.918806 5.652527 2.868150 0.000000 6 N 5.960002 5.228221 6.270716 3.113237 1.361499 7 N 7.671071 5.393133 5.749517 4.533407 2.200551 8 N 2.569704 5.292003 7.468226 2.809132 4.412652 9 N 9.383509 12.752171 13.261594 9.083176 10.229824 10 C 7.244797 5.900572 6.271049 4.097249 2.092658 11 C 6.641323 4.081039 5.322355 3.841626 1.352253 12 C 4.117985 3.026759 5.857470 2.437874 1.452319 13 C 4.066213 2.893938 4.901820 1.411630 2.519358 14 C 2.864145 3.020462 5.905993 2.452796 3.873811 15 C 3.735606 3.829646 5.627122 2.977035 5.093706 16 C 1.754650 4.245646 7.201658 2.961813 4.290956 17 C 1.727601 6.361406 9.586224 5.030609 5.958827 18 C 2.558239 6.382057 8.846426 4.130186 5.380587 19 C 8.222720 11.633150 12.356712 8.047817 9.227868 20 C 4.002738 7.672257 9.554789 4.810176 6.094663 21 C 4.722170 8.767790 10.916904 6.138746 7.096017 22 C 6.099451 9.998065 11.721588 7.027649 8.009195 23 C 6.795093 10.270318 11.309822 6.831880 8.056204 24 C 6.322903 9.356449 10.000227 5.666349 7.186973 25 C 5.004969 8.031981 9.053622 4.526536 6.159415 26 C 5.296488 2.385181 3.637599 2.367629 3.051642 27 C 6.462642 3.637813 2.355941 2.660137 3.700759 28 C 7.629511 4.091290 1.350661 4.048569 4.723085 29 C 7.870204 3.629765 2.359167 4.964605 5.198981 30 C 6.949157 2.353056 3.619814 4.814550 4.756890 31 C 5.629552 1.365159 4.077063 3.698505 3.719793 32 H 8.027256 6.974979 6.926287 4.822289 3.134966 33 H 6.834234 3.487693 5.114967 4.329722 2.141412 34 H 4.171681 4.804671 5.761154 0.976873 3.225076 35 H 2.850716 2.301528 6.250259 3.368306 4.143200 36 H 2.459744 7.270030 10.664904 6.093959 6.880996 37 H 4.444962 8.776953 11.442805 6.641126 7.347278 38 H 6.795220 10.860133 12.770586 8.049742 8.859046 39 H 7.147558 9.796050 9.841066 5.847511 7.510363 40 H 4.949019 7.412183 8.042910 3.672446 5.656390 41 H 6.609668 4.527416 2.593636 2.263346 3.810844 42 H 8.902211 4.517782 2.599725 6.007958 6.167888 43 H 7.381829 2.560591 4.520201 5.782592 5.483579 44 H 4.183075 2.320773 6.166970 3.372937 2.077497 45 H 3.521032 3.845877 6.800977 2.744156 2.045584 46 H 4.238845 4.669907 5.501152 2.641716 5.218598 47 H 3.477775 4.411656 6.603641 3.959654 5.995473 48 H 4.625014 3.491313 4.912393 3.377615 5.304835 6 7 8 9 10 6 N 0.000000 7 N 2.271343 0.000000 8 N 4.468981 6.476866 0.000000 9 N 9.230573 11.328509 7.657120 0.000000 10 C 1.324796 1.363697 5.769619 10.007095 0.000000 11 C 2.214858 1.323894 5.714469 11.406029 2.093785 12 C 2.446599 3.619063 3.404882 10.103943 3.487295 13 C 3.325036 4.453329 3.003917 10.071577 4.325823 14 C 4.635188 5.943754 2.489703 10.087459 5.763973 15 C 5.777938 6.997091 3.190423 10.402102 6.835020 16 C 4.730864 6.467840 1.305189 8.920207 6.009748 17 C 6.054895 8.076609 2.313579 7.780585 7.372864 18 C 5.271016 7.410857 1.386160 6.881957 6.580241 19 C 8.294338 10.450269 6.510283 1.163846 9.155416 20 C 5.661781 7.912245 2.472442 5.408126 6.887300 21 C 6.579922 8.841483 3.746638 4.842785 7.758760 22 C 7.307940 9.567108 4.894334 3.517670 8.378984 23 C 7.235162 9.456363 5.109738 2.596439 8.215082 24 C 6.405506 8.588553 4.266016 3.520296 7.390386 25 C 5.568144 7.779703 2.881824 4.845957 6.687038 26 C 4.073105 4.437741 4.467289 11.419690 4.716328 27 C 4.457687 4.559583 5.233767 11.603129 4.855202 28 C 5.551690 5.152603 6.584087 12.924524 5.716932 29 C 6.245268 5.614684 7.255922 14.010659 6.392654 30 C 5.978174 5.511769 6.729666 13.870157 6.287500 31 C 4.960361 4.942906 5.399850 12.640577 5.498564 32 H 2.103185 2.154506 6.385907 9.708804 1.081367 33 H 3.243967 2.149307 6.215389 12.352842 3.152973 34 H 3.226559 5.025633 1.977797 8.214668 4.371562 35 H 5.113178 6.179354 3.329352 10.980580 6.180285 36 H 6.922377 8.961755 3.356447 7.733570 8.222836 37 H 6.947309 9.161504 4.086833 5.645181 8.149010 38 H 8.139325 10.377343 5.852505 3.498069 9.177513 39 H 6.662507 8.735047 4.904293 3.503264 7.529275 40 H 5.152638 7.262630 2.533629 5.658762 6.251334 41 H 4.244983 4.615425 4.985279 10.805784 4.652890 42 H 7.194395 6.344199 8.328701 15.014606 7.221580 43 H 6.771273 6.179534 7.484658 14.776501 7.053229 44 H 3.274378 3.973032 4.115290 11.034071 4.132452 45 H 2.526451 4.194862 2.789736 9.278628 3.756094 46 H 5.678298 7.026561 3.017201 9.684307 6.719489 47 H 6.671205 7.982519 3.476710 10.566729 7.790088 48 H 6.132373 7.020114 4.200164 11.371276 7.050466 11 12 13 14 15 11 C 0.000000 12 C 2.540232 0.000000 13 C 3.420657 1.563302 0.000000 14 C 4.841096 2.561538 1.576865 0.000000 15 C 5.952214 3.944131 2.581078 1.542949 0.000000 16 C 5.491374 2.991017 2.543157 1.510720 2.493599 17 C 7.257004 4.823711 4.854537 3.934733 4.695965 18 C 6.722792 4.423735 4.310756 3.690202 4.370776 19 C 10.442056 9.025052 8.986332 8.955027 9.299952 20 C 7.439901 5.407459 5.326730 4.955314 5.504088 21 C 8.433178 6.458442 6.578282 6.173336 6.797881 22 C 9.315641 7.540921 7.647675 7.373732 7.915693 23 C 9.320151 7.732207 7.683340 7.574849 7.967959 24 C 8.429025 6.878598 6.644245 6.623934 6.902192 25 C 7.448880 5.675996 5.385411 5.258912 5.589922 26 C 3.363902 2.532812 1.531959 2.554432 3.019391 27 C 3.789631 3.605150 2.546290 3.643029 3.688603 28 C 4.461771 4.747797 3.822900 4.791422 4.681216 29 C 4.772947 5.108270 4.368357 5.147552 5.120871 30 C 4.436113 4.416046 3.863280 4.443460 4.660239 31 C 3.735091 3.127906 2.571986 3.144259 3.637687 32 H 3.137275 4.473872 5.250775 6.665489 7.684117 33 H 1.080610 2.877588 3.627309 4.924659 5.982577 34 H 4.392530 2.663321 1.936259 2.510075 3.118081 35 H 4.956748 2.754652 2.175591 1.092838 2.158890 36 H 8.172388 5.780998 5.912869 4.970502 5.694237 37 H 8.674899 6.613038 6.870423 6.340459 7.075220 38 H 10.152692 8.403701 8.610194 8.305064 8.893735 39 H 8.676208 7.330904 6.981577 7.097492 7.242974 40 H 6.897666 5.182596 4.664977 4.633480 4.819848 41 H 4.067865 3.846617 2.740212 3.885883 3.844112 42 H 5.604598 6.155980 5.451834 6.197915 6.083752 43 H 5.079042 5.093554 4.710063 5.115207 5.369948 44 H 2.736167 1.090830 2.193570 2.832224 4.250322 45 H 3.309759 1.090315 2.185086 2.740536 4.196307 46 H 6.131521 4.249482 2.803089 2.177358 1.091987 47 H 6.901879 4.735825 3.531872 2.179071 1.093223 48 H 5.943670 4.267482 2.847884 2.182748 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447036 0.000000 18 C 2.240247 1.373113 0.000000 19 C 7.765667 6.630691 5.718123 0.000000 20 C 3.609633 2.541934 1.473937 4.244285 0.000000 21 C 4.741074 3.037368 2.510094 3.727755 1.406333 22 C 5.999311 4.417924 3.784713 2.459281 2.431131 23 C 6.349571 5.223253 4.285543 1.432595 2.811692 24 C 5.560128 4.956731 3.775357 2.460242 2.430849 25 C 4.173436 3.774161 2.495142 3.729664 1.405578 26 C 3.890355 6.287708 5.802693 10.362285 6.815658 27 C 4.904150 7.287062 6.609816 10.610390 7.433473 28 C 6.159062 8.578943 7.963149 11.951711 8.815379 29 C 6.608863 9.034537 8.606407 12.998141 9.609487 30 C 5.899550 8.256835 8.010639 12.807126 9.148643 31 C 4.555646 6.893572 6.654464 11.557529 7.814902 32 H 6.791411 7.967805 7.087309 8.949987 7.184189 33 H 5.778679 7.677802 7.276554 11.359523 8.140339 34 H 2.478540 4.245585 3.230445 7.153140 3.835272 35 H 2.122655 4.276977 4.346355 9.834467 5.719772 36 H 3.505558 1.079724 2.214772 6.623673 2.943592 37 H 4.848824 2.748882 2.735060 4.592087 2.164970 38 H 6.887377 5.080404 4.657895 2.679537 3.413873 39 H 6.199811 5.895402 4.644179 2.681605 3.413408 40 H 3.793020 4.045266 2.695298 4.602280 2.154089 41 H 4.926789 7.193320 6.340488 9.856270 6.978352 42 H 7.672516 10.100234 9.682317 14.017481 10.679798 43 H 6.540289 8.810491 8.705953 13.695237 9.918837 44 H 3.406242 5.177436 5.046262 9.938946 6.170215 45 H 2.570216 3.958181 3.573368 8.186065 4.523114 46 H 2.783798 4.830490 4.222777 8.619514 5.120708 47 H 2.697311 4.495827 4.406512 9.456143 5.593739 48 H 3.447788 5.727749 5.428307 10.284663 6.555174 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405873 0.000000 24 C 2.793285 2.430055 1.404758 0.000000 25 C 2.418607 2.794250 2.418904 1.389055 0.000000 26 C 8.094168 9.139821 9.097762 7.982868 6.767598 27 C 8.770967 9.684452 9.443750 8.216197 7.125597 28 C 10.156001 11.071093 10.807803 9.559106 8.491257 29 C 10.913501 11.928135 11.791651 10.597756 9.448732 30 C 10.387074 11.500744 11.526627 10.427164 9.190221 31 C 9.028396 10.164534 10.249885 9.201661 7.934251 32 H 7.963537 8.417216 8.150570 7.381543 6.868252 33 H 9.160724 10.126949 10.188190 9.280023 8.220901 34 H 5.168290 6.059234 5.901083 4.774828 3.586765 35 H 6.826770 8.099223 8.430906 7.567610 6.189193 36 H 2.937041 4.260864 5.288452 5.297794 4.298956 37 H 1.084714 2.134923 3.395392 3.877754 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878595 39 H 3.877727 3.412385 2.159483 1.084448 2.150218 40 H 3.400150 3.877587 3.400695 2.144641 1.083352 41 H 8.333394 9.132574 8.760459 7.481203 6.491832 42 H 11.990672 12.994849 12.830176 11.615983 10.488164 43 H 11.110522 12.276472 12.385989 11.332819 10.063173 44 H 7.143578 8.304271 8.616810 7.830261 6.590032 45 H 5.473253 6.576470 6.874553 6.144708 4.949824 46 H 6.480168 7.469223 7.350863 6.189320 4.957608 47 H 6.793603 7.951164 8.109803 7.141542 5.828167 48 H 7.863159 8.969210 8.974426 7.858597 6.573462 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436368 1.389055 0.000000 30 C 2.452695 2.794378 2.387534 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399825 1.387930 32 H 5.686857 5.690790 6.528256 7.293271 7.291172 33 H 3.209567 3.724600 4.143202 4.150210 3.683034 34 H 3.211591 3.627059 5.015220 5.901879 5.659178 35 H 2.776777 4.057089 5.015494 5.073900 4.119343 36 H 7.340594 8.362158 9.648543 10.072935 9.250388 37 H 8.396404 9.213113 10.584184 11.228063 10.577901 38 H 10.118579 10.708670 12.097397 12.924810 12.451192 39 H 8.203761 8.253481 9.544202 10.675605 10.646142 40 H 5.946467 6.188496 7.532276 8.539338 8.372946 41 H 2.151419 1.081712 2.148678 3.409573 3.875959 42 H 3.920027 3.411530 2.150089 1.083791 2.168383 43 H 3.418645 3.877874 3.385906 2.168460 1.084089 44 H 2.748231 4.000355 4.939972 4.997929 4.061648 45 H 3.475608 4.511042 5.737332 6.159201 5.448916 46 H 3.342242 3.676467 4.757278 5.462515 5.243505 47 H 4.029439 4.751231 5.664114 5.986224 5.430671 48 H 2.689098 3.217426 3.954308 4.262805 3.872734 31 32 33 34 35 31 C 0.000000 32 H 6.537279 0.000000 33 H 3.176690 4.167150 0.000000 34 H 4.454877 5.000491 4.977520 0.000000 35 H 2.847375 7.156214 4.838384 3.509081 0.000000 36 H 7.889856 8.768024 8.598237 5.286210 5.220386 37 H 9.197351 8.419212 9.337994 5.699127 6.841244 38 H 11.099387 9.173225 10.967501 7.083014 8.968301 39 H 9.496118 7.433131 9.551816 5.052103 8.103914 40 H 7.175202 6.500165 7.631650 2.796069 5.646953 41 H 3.373220 5.347118 4.268973 3.188166 4.539325 42 H 3.394468 8.080031 4.914997 6.954996 6.080840 43 H 2.138120 8.077694 4.186828 6.579303 4.588962 44 H 2.815789 5.169682 2.699945 3.650068 2.582220 45 H 4.117474 4.606402 3.800377 2.563549 3.028900 46 H 4.265676 7.462460 6.313062 2.698766 3.066426 47 H 4.451067 8.635505 6.902469 3.929119 2.519448 48 H 3.087651 7.944140 5.814511 3.787527 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315971 0.000000 38 H 4.720354 2.459247 0.000000 39 H 6.311707 4.962159 4.307513 0.000000 40 H 4.771431 4.303620 4.961941 2.474077 0.000000 41 H 8.269848 8.885850 10.178548 7.416340 5.509539 42 H 11.134544 12.310677 13.996787 11.653271 9.558805 43 H 9.754483 11.217995 13.195437 11.604612 9.288221 44 H 6.068580 7.158395 9.114139 8.340393 6.141720 45 H 4.863729 5.577717 7.397255 6.710366 4.629203 46 H 5.840913 6.915077 8.493786 6.413873 4.080077 47 H 5.385901 6.979607 8.879372 7.559771 5.174383 48 H 6.722311 8.141164 9.957326 8.124315 5.738841 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529404 0.000000 44 H 4.487186 5.997903 4.538216 0.000000 45 H 4.592273 7.218002 6.095219 1.771956 0.000000 46 H 3.522205 6.416210 6.075528 4.788784 4.429496 47 H 4.923168 6.899499 6.007719 4.935619 4.840406 48 H 3.581868 5.158405 4.566032 4.439061 4.755976 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773695 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275631 0.0713018 0.0647601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3146789053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= -0.000010 -0.000002 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2859 2427. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2605 2518. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000016 -0.000000174 2 9 0.000000214 0.000000530 0.000000252 3 9 0.000000263 0.000000668 0.000000185 4 8 0.000000018 0.000000100 0.000000020 5 7 0.000000198 0.000000015 0.000000409 6 7 0.000000135 -0.000000191 0.000000388 7 7 0.000000285 0.000000004 0.000000669 8 7 -0.000000112 -0.000000092 -0.000000210 9 7 -0.000000476 -0.000001159 -0.000000483 10 6 0.000000202 -0.000000202 0.000000589 11 6 0.000000222 0.000000074 0.000000579 12 6 0.000000135 0.000000091 0.000000258 13 6 0.000000101 0.000000192 0.000000087 14 6 0.000000022 0.000000253 -0.000000098 15 6 -0.000000018 0.000000393 -0.000000263 16 6 -0.000000023 0.000000058 -0.000000164 17 6 -0.000000179 -0.000000215 -0.000000261 18 6 -0.000000192 -0.000000256 -0.000000250 19 6 -0.000000500 -0.000000957 -0.000000519 20 6 -0.000000246 -0.000000450 -0.000000297 21 6 -0.000000295 -0.000000630 -0.000000314 22 6 -0.000000331 -0.000000819 -0.000000383 23 6 -0.000000359 -0.000000825 -0.000000370 24 6 -0.000000322 -0.000000638 -0.000000369 25 6 -0.000000240 -0.000000460 -0.000000345 26 6 0.000000162 0.000000421 0.000000159 27 6 0.000000179 0.000000453 0.000000138 28 6 0.000000213 0.000000645 0.000000220 29 6 0.000000318 0.000000780 0.000000281 30 6 0.000000306 0.000000741 0.000000291 31 6 0.000000266 0.000000549 0.000000210 32 1 0.000000187 -0.000000319 0.000000611 33 1 0.000000327 0.000000247 0.000000618 34 1 -0.000000022 -0.000000017 -0.000000063 35 1 0.000000076 0.000000343 -0.000000024 36 1 -0.000000208 -0.000000311 -0.000000321 37 1 -0.000000275 -0.000000629 -0.000000302 38 1 -0.000000400 -0.000000939 -0.000000401 39 1 -0.000000340 -0.000000637 -0.000000415 40 1 -0.000000220 -0.000000320 -0.000000326 41 1 0.000000117 0.000000343 0.000000081 42 1 0.000000368 0.000000920 0.000000334 43 1 0.000000359 0.000000847 0.000000354 44 1 0.000000180 0.000000163 0.000000321 45 1 0.000000063 -0.000000054 0.000000212 46 1 -0.000000061 0.000000315 -0.000000319 47 1 -0.000000058 0.000000418 -0.000000382 48 1 0.000000038 0.000000539 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001159 RMS 0.000000382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000064 RMS 0.000000015 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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 19 27 29 30 31 32 35 DE= 1.03D-10 DEPred=-2.72D-12 R=-3.78D+01 Trust test=-3.78D+01 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00047 0.00227 0.00372 0.00413 0.00522 Eigenvalues --- 0.00902 0.00942 0.01359 0.01463 0.01564 Eigenvalues --- 0.01749 0.01851 0.01954 0.01995 0.02024 Eigenvalues --- 0.02083 0.02098 0.02118 0.02133 0.02139 Eigenvalues --- 0.02152 0.02160 0.02165 0.02187 0.02190 Eigenvalues --- 0.02202 0.02217 0.02229 0.02263 0.02423 Eigenvalues --- 0.02458 0.02467 0.03024 0.04253 0.04513 Eigenvalues --- 0.04692 0.05154 0.05179 0.05432 0.05529 Eigenvalues --- 0.05579 0.05880 0.06411 0.06943 0.07271 Eigenvalues --- 0.07977 0.08102 0.08405 0.09801 0.12271 Eigenvalues --- 0.14441 0.14884 0.15283 0.15776 0.15910 Eigenvalues --- 0.15983 0.15997 0.16003 0.16009 0.16014 Eigenvalues --- 0.16031 0.16121 0.16266 0.16871 0.17849 Eigenvalues --- 0.19417 0.19778 0.20222 0.21261 0.21914 Eigenvalues --- 0.22100 0.22742 0.22958 0.23090 0.23269 Eigenvalues --- 0.24030 0.24565 0.24690 0.24953 0.25000 Eigenvalues --- 0.25401 0.25605 0.25794 0.25998 0.26775 Eigenvalues --- 0.26994 0.28221 0.28863 0.29727 0.30448 Eigenvalues --- 0.31974 0.33695 0.34052 0.34225 0.34408 Eigenvalues --- 0.34493 0.34635 0.34890 0.35168 0.35329 Eigenvalues --- 0.35389 0.35424 0.35474 0.35494 0.35584 Eigenvalues --- 0.35753 0.35942 0.36021 0.36287 0.36949 Eigenvalues --- 0.38127 0.38794 0.40039 0.41574 0.42039 Eigenvalues --- 0.42859 0.43618 0.44598 0.44820 0.44918 Eigenvalues --- 0.46161 0.46523 0.46832 0.47136 0.47343 Eigenvalues --- 0.48422 0.48585 0.49537 0.50512 0.50817 Eigenvalues --- 0.52064 0.52514 0.54778 0.57902 0.62732 Eigenvalues --- 0.64765 0.69698 1.26107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-4.09051490D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.30710 0.36156 0.22110 0.00013 0.11011 Iteration 1 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 0.00000 0.00000 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84602 0.00000 0.00000 0.00000 0.00000 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97984 0.00000 0.00000 0.00000 0.00000 2.97984 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65672 0.00000 0.00000 0.00000 0.00000 2.65672 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86590 0.00000 0.00000 0.00000 0.00000 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A5 2.26568 0.00000 0.00000 0.00000 0.00000 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A24 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93540 0.00000 0.00000 0.00000 0.00000 1.93540 A29 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13662 0.00000 0.00000 0.00000 0.00000 2.13662 A41 2.16654 0.00000 0.00000 0.00000 0.00000 2.16654 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.24625 0.00000 0.00000 0.00000 0.00000 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20655 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D2 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11204 D5 1.23328 0.00000 0.00000 0.00000 0.00000 1.23328 D6 -0.87111 0.00000 0.00000 0.00000 0.00000 -0.87111 D7 -2.96875 0.00000 0.00000 0.00000 0.00000 -2.96875 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D10 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D11 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D12 -3.11836 0.00000 0.00000 0.00000 0.00000 -3.11836 D13 0.03185 0.00000 0.00000 0.00000 0.00000 0.03185 D14 -1.56240 0.00000 0.00000 0.00000 0.00000 -1.56239 D15 2.57636 0.00000 0.00000 0.00000 0.00000 2.57636 D16 0.53801 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.55090 0.00000 0.00000 0.00000 0.00000 1.55090 D18 -0.59354 0.00000 0.00000 0.00000 0.00000 -0.59353 D19 -2.63188 0.00000 0.00000 0.00000 0.00000 -2.63188 D20 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D21 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D25 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D28 0.01242 0.00000 0.00000 0.00000 0.00000 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90991 0.00000 0.00000 0.00000 0.00000 0.90991 D31 3.02352 0.00000 0.00000 0.00000 0.00000 3.02352 D32 -1.14109 0.00000 0.00000 0.00000 0.00000 -1.14109 D33 3.03994 0.00000 0.00000 0.00000 0.00000 3.03994 D34 -1.12964 0.00000 0.00000 0.00000 0.00000 -1.12964 D35 0.98893 0.00000 0.00000 0.00000 0.00000 0.98893 D36 -1.15727 0.00000 0.00000 0.00000 0.00000 -1.15727 D37 0.95634 0.00000 0.00000 0.00000 0.00000 0.95634 D38 3.07491 0.00000 0.00000 0.00000 0.00000 3.07491 D39 -1.05217 0.00000 0.00000 0.00000 0.00000 -1.05217 D40 1.08381 0.00000 0.00000 0.00000 0.00000 1.08381 D41 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02728 0.00000 0.00000 0.00000 0.00000 -1.02728 D44 1.03588 0.00000 0.00000 0.00000 0.00000 1.03588 D45 1.00848 0.00000 0.00000 0.00000 0.00000 1.00848 D46 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D47 -1.07557 0.00000 0.00000 0.00000 0.00000 -1.07556 D48 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D49 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D50 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 D51 -1.05859 0.00000 0.00000 0.00000 0.00000 -1.05859 D52 -2.10885 0.00000 0.00000 0.00000 0.00000 -2.10885 D53 1.04761 0.00000 0.00000 0.00000 0.00000 1.04761 D54 1.00684 0.00000 0.00000 0.00000 0.00000 1.00684 D55 3.10218 0.00000 0.00000 0.00000 0.00000 3.10218 D56 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 0.00000 0.00000 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08050 0.00000 0.00000 0.00000 0.00000 3.08050 D61 -1.10735 0.00000 0.00000 0.00000 0.00000 -1.10735 D62 0.98308 0.00000 0.00000 0.00000 0.00000 0.98308 D63 2.35671 0.00000 0.00000 0.00000 0.00000 2.35671 D64 -0.81464 0.00000 0.00000 0.00000 0.00000 -0.81464 D65 -1.76873 0.00000 0.00000 0.00000 0.00000 -1.76874 D66 1.34310 0.00000 0.00000 0.00000 0.00000 1.34310 D67 0.29759 0.00000 0.00000 0.00000 0.00000 0.29759 D68 -2.87376 0.00000 0.00000 0.00000 0.00000 -2.87377 D69 -0.01183 0.00000 0.00000 0.00000 0.00000 -0.01183 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10424 0.00000 0.00000 0.00000 0.00000 3.10424 D72 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02286 D73 2.87684 0.00000 0.00000 0.00000 0.00000 2.87684 D74 -0.26773 0.00000 0.00000 0.00000 0.00000 -0.26773 D75 -0.27999 0.00000 0.00000 0.00000 0.00000 -0.27999 D76 2.85863 0.00000 0.00000 0.00000 0.00000 2.85863 D77 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D78 -0.03263 0.00000 0.00000 0.00000 0.00000 -0.03263 D79 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D82 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D83 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11669 0.00000 0.00000 0.00000 0.00000 -3.11669 D88 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 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=-8.983046D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976852 7.971728 6.696927 2 9 0 -2.016903 10.811578 2.783793 3 9 0 2.367125 9.375156 -0.102697 4 8 0 1.104927 8.434490 4.445320 5 7 0 1.123576 11.229112 5.090326 6 7 0 2.132018 10.951825 5.962011 7 7 0 2.710046 12.671569 4.595496 8 7 0 -0.486138 7.370473 6.501433 9 7 0 3.756471 4.178476 12.018942 10 6 0 3.052626 11.841742 5.621992 11 6 0 1.492179 12.253312 4.287994 12 6 0 -0.101631 10.449358 5.099349 13 6 0 -0.045963 9.200648 4.160446 14 6 0 -1.344572 8.331302 4.371052 15 6 0 -1.359596 7.097173 3.445099 16 6 0 -1.466048 7.883999 5.808911 17 6 0 -2.189194 7.268030 8.064045 18 6 0 -0.867237 7.020396 7.787376 19 6 0 2.976416 4.663376 11.304153 20 6 0 0.121786 6.424049 8.703178 21 6 0 -0.119236 6.345753 10.086489 22 6 0 0.809614 5.768403 10.940904 23 6 0 2.014227 5.258755 10.425493 24 6 0 2.270067 5.339622 9.046599 25 6 0 1.331995 5.916344 8.199907 26 6 0 0.066133 9.652618 2.700975 27 6 0 1.181173 9.301661 1.931651 28 6 0 1.278875 9.730873 0.613866 29 6 0 0.301638 10.509755 0.007380 30 6 0 -0.815226 10.868089 0.761504 31 6 0 -0.909887 10.437943 2.077696 32 1 0 4.001817 11.898740 6.136911 33 1 0 0.851050 12.655872 3.516881 34 1 0 0.959387 8.016133 5.315996 35 1 0 -2.207896 8.958542 4.135387 36 1 0 -2.739764 7.060741 8.969422 37 1 0 -1.032793 6.754790 10.504470 38 1 0 0.614514 5.716147 12.006301 39 1 0 3.199255 4.948448 8.647072 40 1 0 1.528440 5.971125 7.135923 41 1 0 1.965350 8.698111 2.368565 42 1 0 0.415276 10.824697 -1.023396 43 1 0 -1.611395 11.473789 0.343779 44 1 0 -0.931405 11.097835 4.814985 45 1 0 -0.249470 10.125197 6.129811 46 1 0 -0.472634 6.483958 3.617440 47 1 0 -2.247829 6.489291 3.636563 48 1 0 -1.373672 7.401986 2.396233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929389 0.000000 3 F 8.761426 5.441951 0.000000 4 O 4.684528 4.261108 4.812739 0.000000 5 N 5.477703 3.918806 5.652526 2.868151 0.000000 6 N 5.960002 5.228220 6.270713 3.113236 1.361499 7 N 7.671070 5.393132 5.749518 4.533409 2.200551 8 N 2.569704 5.292003 7.468226 2.809132 4.412653 9 N 9.383509 12.752171 13.261594 9.083176 10.229825 10 C 7.244797 5.900571 6.271047 4.097249 2.092658 11 C 6.641321 4.081038 5.322357 3.841629 1.352253 12 C 4.117984 3.026759 5.857470 2.437874 1.452319 13 C 4.066213 2.893938 4.901820 1.411630 2.519358 14 C 2.864145 3.020462 5.905993 2.452796 3.873811 15 C 3.735606 3.829646 5.627123 2.977035 5.093706 16 C 1.754650 4.245646 7.201658 2.961813 4.290956 17 C 1.727601 6.361405 9.586224 5.030609 5.958827 18 C 2.558239 6.382057 8.846426 4.130186 5.380587 19 C 8.222720 11.633150 12.356712 8.047818 9.227869 20 C 4.002738 7.672257 9.554790 4.810176 6.094663 21 C 4.722170 8.767788 10.916904 6.138745 7.096015 22 C 6.099451 9.998064 11.721588 7.027648 8.009193 23 C 6.795093 10.270318 11.309822 6.831880 8.056205 24 C 6.322902 9.356450 10.000228 5.666350 7.186976 25 C 5.004969 8.031982 9.053624 4.526538 6.159419 26 C 5.296488 2.385181 3.637599 2.367629 3.051641 27 C 6.462642 3.637813 2.355941 2.660137 3.700758 28 C 7.629511 4.091290 1.350661 4.048568 4.723085 29 C 7.870204 3.629765 2.359167 4.964605 5.198980 30 C 6.949157 2.353056 3.619814 4.814550 4.756889 31 C 5.629552 1.365159 4.077063 3.698505 3.719793 32 H 8.027257 6.974977 6.926283 4.822290 3.134966 33 H 6.834232 3.487691 5.114972 4.329725 2.141412 34 H 4.171681 4.804671 5.761154 0.976873 3.225076 35 H 2.850716 2.301528 6.250259 3.368306 4.143199 36 H 2.459744 7.270029 10.664904 6.093959 6.880996 37 H 4.444962 8.776951 11.442803 6.641124 7.347274 38 H 6.795220 10.860131 12.770585 8.049741 8.859044 39 H 7.147557 9.796052 9.841068 5.847513 7.510367 40 H 4.949018 7.412185 8.042913 3.672449 5.656396 41 H 6.609668 4.527416 2.593636 2.263346 3.810844 42 H 8.902211 4.517782 2.599725 6.007958 6.167888 43 H 7.381828 2.560591 4.520201 5.782592 5.483579 44 H 4.183074 2.320774 6.166970 3.372937 2.077497 45 H 3.521031 3.845877 6.800977 2.744156 2.045584 46 H 4.238845 4.669907 5.501152 2.641716 5.218598 47 H 3.477775 4.411656 6.603641 3.959654 5.995473 48 H 4.625015 3.491313 4.912394 3.377614 5.304835 6 7 8 9 10 6 N 0.000000 7 N 2.271343 0.000000 8 N 4.468982 6.476867 0.000000 9 N 9.230575 11.328512 7.657120 0.000000 10 C 1.324796 1.363697 5.769620 10.007098 0.000000 11 C 2.214858 1.323894 5.714470 11.406031 2.093785 12 C 2.446599 3.619063 3.404882 10.103943 3.487295 13 C 3.325035 4.453329 3.003917 10.071577 4.325823 14 C 4.635188 5.943754 2.489703 10.087459 5.763973 15 C 5.777937 6.997092 3.190423 10.402102 6.835021 16 C 4.730864 6.467841 1.305189 8.920207 6.009749 17 C 6.054896 8.076609 2.313579 7.780585 7.372865 18 C 5.271018 7.410858 1.386160 6.881957 6.580243 19 C 8.294340 10.450273 6.510283 1.163846 9.155419 20 C 5.661783 7.912247 2.472442 5.408126 6.887302 21 C 6.579921 8.841481 3.746638 4.842785 7.758759 22 C 7.307940 9.567107 4.894334 3.517670 8.378984 23 C 7.235163 9.456365 5.109738 2.596439 8.215084 24 C 6.405510 8.588559 4.266016 3.520296 7.390392 25 C 5.568149 7.779708 2.881825 4.845957 6.687044 26 C 4.073104 4.437741 4.467289 11.419690 4.716327 27 C 4.457684 4.559584 5.233767 11.603130 4.855200 28 C 5.551687 5.152603 6.584087 12.924525 5.716930 29 C 6.245266 5.614684 7.255922 14.010659 6.392651 30 C 5.978172 5.511767 6.729666 13.870157 6.287498 31 C 4.960359 4.942906 5.399850 12.640577 5.498563 32 H 2.103185 2.154506 6.385909 9.708808 1.081367 33 H 3.243967 2.149307 6.215390 12.352844 3.152973 34 H 3.226559 5.025635 1.977797 8.214669 4.371563 35 H 5.113178 6.179354 3.329352 10.980580 6.180285 36 H 6.922378 8.961755 3.356447 7.733569 8.222836 37 H 6.947306 9.161500 4.086833 5.645181 8.149007 38 H 8.139324 10.377340 5.852504 3.498069 9.177511 39 H 6.662512 8.735055 4.904293 3.503263 7.529283 40 H 5.152645 7.262639 2.533629 5.658762 6.251342 41 H 4.244980 4.615426 4.985280 10.805784 4.652888 42 H 7.194392 6.344198 8.328701 15.014607 7.221578 43 H 6.771271 6.179532 7.484658 14.776501 7.053227 44 H 3.274378 3.973031 4.115289 11.034071 4.132452 45 H 2.526452 4.194862 2.789735 9.278627 3.756094 46 H 5.678297 7.026562 3.017201 9.684307 6.719489 47 H 6.671205 7.982520 3.476710 10.566729 7.790088 48 H 6.132372 7.020115 4.200164 11.371276 7.050466 11 12 13 14 15 11 C 0.000000 12 C 2.540232 0.000000 13 C 3.420658 1.563302 0.000000 14 C 4.841096 2.561538 1.576865 0.000000 15 C 5.952215 3.944131 2.581078 1.542949 0.000000 16 C 5.491374 2.991016 2.543156 1.510720 2.493599 17 C 7.257003 4.823710 4.854537 3.934733 4.695965 18 C 6.722792 4.423734 4.310756 3.690202 4.370777 19 C 10.442058 9.025051 8.986332 8.955027 9.299952 20 C 7.439901 5.407459 5.326730 4.955314 5.504088 21 C 8.433176 6.458440 6.578281 6.173336 6.797882 22 C 9.315640 7.540919 7.647674 7.373732 7.915693 23 C 9.320153 7.732207 7.683340 7.574849 7.967959 24 C 8.429029 6.878599 6.644246 6.623934 6.902191 25 C 7.448884 5.675998 5.385412 5.258913 5.589922 26 C 3.363903 2.532812 1.531959 2.554432 3.019391 27 C 3.789633 3.605150 2.546290 3.643029 3.688604 28 C 4.461772 4.747797 3.822900 4.791422 4.681216 29 C 4.772948 5.108270 4.368357 5.147553 5.120871 30 C 4.436113 4.416046 3.863280 4.443460 4.660239 31 C 3.735091 3.127906 2.571986 3.144259 3.637687 32 H 3.137275 4.473872 5.250775 6.665489 7.684117 33 H 1.080610 2.877588 3.627311 4.924659 5.982579 34 H 4.392532 2.663321 1.936259 2.510075 3.118081 35 H 4.956748 2.754652 2.175591 1.092838 2.158890 36 H 8.172386 5.780997 5.912869 4.970502 5.694238 37 H 8.674894 6.613034 6.870421 6.340458 7.075221 38 H 10.152689 8.403698 8.610193 8.305064 8.893736 39 H 8.676214 7.330906 6.981579 7.097493 7.242973 40 H 6.897673 5.182599 4.664979 4.633481 4.819847 41 H 4.067868 3.846617 2.740212 3.885883 3.844112 42 H 5.604599 6.155980 5.451834 6.197915 6.083753 43 H 5.079041 5.093554 4.710063 5.115207 5.369949 44 H 2.736166 1.090830 2.193570 2.832223 4.250322 45 H 3.309758 1.090315 2.185086 2.740536 4.196307 46 H 6.131523 4.249482 2.803089 2.177358 1.091987 47 H 6.901880 4.735824 3.531872 2.179071 1.093223 48 H 5.943671 4.267482 2.847884 2.182748 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447036 0.000000 18 C 2.240247 1.373113 0.000000 19 C 7.765667 6.630691 5.718123 0.000000 20 C 3.609633 2.541934 1.473937 4.244285 0.000000 21 C 4.741073 3.037368 2.510093 3.727755 1.406333 22 C 5.999311 4.417924 3.784713 2.459281 2.431131 23 C 6.349571 5.223253 4.285542 1.432595 2.811692 24 C 5.560128 4.956731 3.775357 2.460242 2.430849 25 C 4.173436 3.774161 2.495142 3.729664 1.405578 26 C 3.890355 6.287708 5.802693 10.362285 6.815658 27 C 4.904150 7.287062 6.609816 10.610390 7.433473 28 C 6.159062 8.578943 7.963149 11.951712 8.815379 29 C 6.608863 9.034537 8.606407 12.998141 9.609487 30 C 5.899550 8.256834 8.010639 12.807126 9.148643 31 C 4.555646 6.893572 6.654464 11.557529 7.814902 32 H 6.791412 7.967806 7.087311 8.949991 7.184192 33 H 5.778678 7.677800 7.276554 11.359524 8.140339 34 H 2.478540 4.245585 3.230445 7.153141 3.835272 35 H 2.122655 4.276977 4.346355 9.834467 5.719772 36 H 3.505558 1.079724 2.214772 6.623673 2.943592 37 H 4.848824 2.748883 2.735060 4.592087 2.164970 38 H 6.887377 5.080405 4.657895 2.679537 3.413873 39 H 6.199811 5.895402 4.644179 2.681605 3.413408 40 H 3.793021 4.045266 2.695298 4.602280 2.154089 41 H 4.926790 7.193320 6.340489 9.856271 6.978352 42 H 7.672517 10.100234 9.682317 14.017482 10.679798 43 H 6.540289 8.810491 8.705953 13.695237 9.918837 44 H 3.406241 5.177435 5.046260 9.938946 6.170214 45 H 2.570216 3.958180 3.573367 8.186065 4.523113 46 H 2.783798 4.830490 4.222777 8.619514 5.120708 47 H 2.697311 4.495827 4.406513 9.456143 5.593739 48 H 3.447788 5.727749 5.428307 10.284663 6.555174 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405873 0.000000 24 C 2.793285 2.430055 1.404758 0.000000 25 C 2.418607 2.794250 2.418904 1.389055 0.000000 26 C 8.094167 9.139820 9.097762 7.982869 6.767599 27 C 8.770966 9.684451 9.443750 8.216199 7.125598 28 C 10.156001 11.071092 10.807803 9.559107 8.491258 29 C 10.913500 11.928135 11.791651 10.597757 9.448733 30 C 10.387073 11.500743 11.526627 10.427166 9.190222 31 C 9.028395 10.164533 10.249885 9.201662 7.934252 32 H 7.963537 8.417217 8.150574 7.381550 6.868258 33 H 9.160721 10.126947 10.188191 9.280027 8.220905 34 H 5.168289 6.059234 5.901084 4.774829 3.586767 35 H 6.826770 8.099223 8.430906 7.567611 6.189194 36 H 2.937042 4.260864 5.288452 5.297793 4.298956 37 H 1.084714 2.134924 3.395392 3.877754 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878595 39 H 3.877727 3.412385 2.159483 1.084448 2.150218 40 H 3.400150 3.877587 3.400695 2.144641 1.083352 41 H 8.333393 9.132573 8.760459 7.481205 6.491834 42 H 11.990671 12.994848 12.830176 11.615984 10.488166 43 H 11.110521 12.276472 12.385989 11.332820 10.063174 44 H 7.143575 8.304269 8.616810 7.830262 6.590033 45 H 5.473250 6.576468 6.874553 6.144709 4.949826 46 H 6.480169 7.469223 7.350863 6.189319 4.957608 47 H 6.793604 7.951165 8.109803 7.141541 5.828166 48 H 7.863160 8.969210 8.974426 7.858597 6.573462 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436368 1.389055 0.000000 30 C 2.452695 2.794378 2.387534 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399825 1.387930 32 H 5.686855 5.690788 6.528253 7.293267 7.291169 33 H 3.209569 3.724603 4.143205 4.150213 3.683036 34 H 3.211591 3.627059 5.015220 5.901879 5.659178 35 H 2.776776 4.057089 5.015494 5.073900 4.119343 36 H 7.340594 8.362158 9.648543 10.072935 9.250388 37 H 8.396402 9.213111 10.584183 11.228061 10.577899 38 H 10.118578 10.708669 12.097396 12.924809 12.451191 39 H 8.203763 8.253483 9.544204 10.675607 10.646144 40 H 5.946469 6.188499 7.532279 8.539340 8.372948 41 H 2.151419 1.081712 2.148678 3.409573 3.875959 42 H 3.920027 3.411530 2.150089 1.083791 2.168383 43 H 3.418645 3.877874 3.385906 2.168460 1.084089 44 H 2.748231 4.000355 4.939972 4.997929 4.061649 45 H 3.475608 4.511041 5.737332 6.159201 5.448916 46 H 3.342243 3.676467 4.757279 5.462515 5.243505 47 H 4.029439 4.751231 5.664115 5.986224 5.430671 48 H 2.689099 3.217426 3.954309 4.262805 3.872734 31 32 33 34 35 31 C 0.000000 32 H 6.537277 0.000000 33 H 3.176691 4.167150 0.000000 34 H 4.454877 5.000492 4.977522 0.000000 35 H 2.847375 7.156214 4.838383 3.509081 0.000000 36 H 7.889856 8.768025 8.598235 5.286210 5.220386 37 H 9.197349 8.419209 9.337988 5.699126 6.841243 38 H 11.099385 9.173224 10.967497 7.083013 8.968301 39 H 9.496119 7.433140 9.551822 5.052105 8.103914 40 H 7.175205 6.500173 7.631656 2.796072 5.646953 41 H 3.373220 5.347116 4.268978 3.188166 4.539325 42 H 3.394468 8.080027 4.915000 6.954996 6.080840 43 H 2.138120 8.077692 4.186828 6.579303 4.588962 44 H 2.815789 5.169682 2.699944 3.650068 2.582220 45 H 4.117474 4.606403 3.800376 2.563549 3.028901 46 H 4.265677 7.462460 6.313064 2.698766 3.066426 47 H 4.451067 8.635505 6.902470 3.929118 2.519448 48 H 3.087652 7.944139 5.814513 3.787526 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315972 0.000000 38 H 4.720355 2.459247 0.000000 39 H 6.311706 4.962159 4.307513 0.000000 40 H 4.771430 4.303620 4.961941 2.474077 0.000000 41 H 8.269849 8.885848 10.178547 7.416342 5.509541 42 H 11.134544 12.310676 13.996785 11.653273 9.558807 43 H 9.754482 11.217993 13.195436 11.604614 9.288223 44 H 6.068578 7.158391 9.114136 8.340396 6.141722 45 H 4.863728 5.577713 7.397252 6.710368 4.629206 46 H 5.840913 6.915078 8.493787 6.413871 4.080076 47 H 5.385902 6.979609 8.879374 7.559769 5.174381 48 H 6.722311 8.141165 9.957327 8.124315 5.738840 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529404 0.000000 44 H 4.487186 5.997904 4.538216 0.000000 45 H 4.592273 7.218002 6.095219 1.771956 0.000000 46 H 3.522206 6.416211 6.075528 4.788784 4.429496 47 H 4.923168 6.899499 6.007719 4.935618 4.840406 48 H 3.581868 5.158406 4.566033 4.439061 4.755976 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773695 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275631 0.0713018 0.0647601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3146468828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.000002 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3689. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2884 886. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 3689. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1104 311. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 0.000000018 -0.000000180 2 9 0.000000221 0.000000529 0.000000251 3 9 0.000000253 0.000000667 0.000000189 4 8 0.000000026 0.000000099 0.000000015 5 7 0.000000168 0.000000000 0.000000417 6 7 0.000000132 -0.000000165 0.000000416 7 7 0.000000312 -0.000000042 0.000000695 8 7 -0.000000091 -0.000000082 -0.000000225 9 7 -0.000000437 -0.000001181 -0.000000448 10 6 0.000000186 -0.000000177 0.000000557 11 6 0.000000261 0.000000085 0.000000570 12 6 0.000000149 0.000000085 0.000000261 13 6 0.000000086 0.000000196 0.000000091 14 6 0.000000028 0.000000250 -0.000000095 15 6 -0.000000017 0.000000393 -0.000000263 16 6 -0.000000049 0.000000067 -0.000000168 17 6 -0.000000192 -0.000000207 -0.000000275 18 6 -0.000000208 -0.000000265 -0.000000238 19 6 -0.000000741 -0.000000808 -0.000000736 20 6 -0.000000237 -0.000000449 -0.000000312 21 6 -0.000000268 -0.000000667 -0.000000240 22 6 -0.000000170 -0.000000902 -0.000000441 23 6 -0.000000304 -0.000000855 -0.000000333 24 6 -0.000000336 -0.000000645 -0.000000173 25 6 -0.000000167 -0.000000489 -0.000000320 26 6 0.000000163 0.000000414 0.000000160 27 6 0.000000181 0.000000450 0.000000138 28 6 0.000000227 0.000000641 0.000000213 29 6 0.000000315 0.000000779 0.000000280 30 6 0.000000309 0.000000743 0.000000290 31 6 0.000000252 0.000000557 0.000000220 32 1 0.000000174 -0.000000320 0.000000612 33 1 0.000000312 0.000000252 0.000000597 34 1 -0.000000026 -0.000000016 -0.000000058 35 1 0.000000074 0.000000345 -0.000000024 36 1 -0.000000211 -0.000000314 -0.000000316 37 1 -0.000000301 -0.000000634 -0.000000307 38 1 -0.000000419 -0.000000942 -0.000000445 39 1 -0.000000376 -0.000000601 -0.000000417 40 1 -0.000000221 -0.000000302 -0.000000338 41 1 0.000000117 0.000000342 0.000000082 42 1 0.000000366 0.000000920 0.000000334 43 1 0.000000359 0.000000848 0.000000354 44 1 0.000000177 0.000000172 0.000000319 45 1 0.000000068 -0.000000059 0.000000211 46 1 -0.000000061 0.000000314 -0.000000319 47 1 -0.000000059 0.000000417 -0.000000381 48 1 0.000000039 0.000000540 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001181 RMS 0.000000385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000364 RMS 0.000000033 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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 23 27 28 29 30 32 36 Trust test= 0.00D+00 RLast= 8.07D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00152 0.00223 0.00241 0.00354 0.00440 Eigenvalues --- 0.00755 0.00935 0.01329 0.01498 0.01566 Eigenvalues --- 0.01743 0.01832 0.01891 0.01997 0.02023 Eigenvalues --- 0.02083 0.02095 0.02114 0.02124 0.02135 Eigenvalues --- 0.02147 0.02161 0.02168 0.02176 0.02189 Eigenvalues --- 0.02200 0.02217 0.02227 0.02261 0.02421 Eigenvalues --- 0.02432 0.02479 0.03025 0.04332 0.04499 Eigenvalues --- 0.04589 0.04934 0.05039 0.05300 0.05519 Eigenvalues --- 0.05563 0.05846 0.06419 0.06835 0.07160 Eigenvalues --- 0.07855 0.08096 0.08343 0.09723 0.12376 Eigenvalues --- 0.13913 0.14528 0.15091 0.15611 0.15931 Eigenvalues --- 0.15950 0.15995 0.15999 0.16007 0.16015 Eigenvalues --- 0.16035 0.16173 0.16273 0.17144 0.17880 Eigenvalues --- 0.19303 0.19770 0.19948 0.20640 0.21474 Eigenvalues --- 0.22044 0.22244 0.22814 0.23011 0.23282 Eigenvalues --- 0.24014 0.24178 0.24687 0.24957 0.25001 Eigenvalues --- 0.25314 0.25480 0.25915 0.25997 0.26882 Eigenvalues --- 0.26917 0.28259 0.28637 0.29496 0.30437 Eigenvalues --- 0.32000 0.32997 0.33577 0.34139 0.34430 Eigenvalues --- 0.34498 0.34608 0.34896 0.35017 0.35335 Eigenvalues --- 0.35389 0.35402 0.35461 0.35489 0.35551 Eigenvalues --- 0.35776 0.35928 0.36132 0.36331 0.36962 Eigenvalues --- 0.37513 0.38679 0.40121 0.41140 0.41624 Eigenvalues --- 0.42474 0.42950 0.44043 0.44817 0.45409 Eigenvalues --- 0.46113 0.46435 0.46829 0.47106 0.47294 Eigenvalues --- 0.47888 0.48253 0.48992 0.50109 0.50877 Eigenvalues --- 0.51552 0.52784 0.53954 0.57811 0.63346 Eigenvalues --- 0.66109 1.07939 1.33249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-3.76324454D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.33684 0.38661 0.20895 0.07719 -0.00959 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 0.00000 0.00000 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84602 0.00000 0.00000 0.00000 0.00000 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97984 0.00000 0.00000 0.00000 0.00000 2.97984 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65672 0.00000 0.00000 0.00000 0.00000 2.65672 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86590 0.00000 0.00000 0.00000 0.00000 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A5 2.26568 0.00000 0.00000 0.00000 0.00000 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A24 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93540 0.00000 0.00000 0.00000 0.00000 1.93540 A29 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13662 0.00000 0.00000 0.00000 0.00000 2.13662 A41 2.16654 0.00000 0.00000 0.00000 0.00000 2.16654 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.24625 0.00000 0.00000 0.00000 0.00000 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20655 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D2 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11204 D5 1.23328 0.00000 0.00000 0.00000 0.00000 1.23328 D6 -0.87111 0.00000 0.00000 0.00000 0.00000 -0.87111 D7 -2.96875 0.00000 0.00000 0.00000 0.00000 -2.96875 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D10 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D11 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D12 -3.11836 0.00000 0.00000 0.00000 0.00000 -3.11836 D13 0.03185 0.00000 0.00000 0.00000 0.00000 0.03185 D14 -1.56239 0.00000 0.00000 0.00000 0.00000 -1.56239 D15 2.57636 0.00000 0.00000 0.00000 0.00000 2.57636 D16 0.53801 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.55090 0.00000 0.00000 0.00000 0.00000 1.55090 D18 -0.59353 0.00000 0.00000 0.00000 0.00000 -0.59353 D19 -2.63188 0.00000 0.00000 0.00000 0.00000 -2.63188 D20 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D21 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D25 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D28 0.01242 0.00000 0.00000 0.00000 0.00000 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90991 0.00000 0.00000 0.00000 0.00000 0.90991 D31 3.02352 0.00000 0.00000 0.00000 0.00000 3.02352 D32 -1.14109 0.00000 0.00000 0.00000 0.00000 -1.14109 D33 3.03994 0.00000 0.00000 0.00000 0.00000 3.03994 D34 -1.12964 0.00000 0.00000 0.00000 0.00000 -1.12964 D35 0.98893 0.00000 0.00000 0.00000 0.00000 0.98893 D36 -1.15727 0.00000 0.00000 0.00000 0.00000 -1.15727 D37 0.95634 0.00000 0.00000 0.00000 0.00000 0.95634 D38 3.07491 0.00000 0.00000 0.00000 0.00000 3.07491 D39 -1.05217 0.00000 0.00000 0.00000 0.00000 -1.05217 D40 1.08381 0.00000 0.00000 0.00000 0.00000 1.08381 D41 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02728 0.00000 0.00000 0.00000 0.00000 -1.02728 D44 1.03588 0.00000 0.00000 0.00000 0.00000 1.03588 D45 1.00848 0.00000 0.00000 0.00000 0.00000 1.00848 D46 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D47 -1.07556 0.00000 0.00000 0.00000 0.00000 -1.07557 D48 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D49 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D50 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 D51 -1.05859 0.00000 0.00000 0.00000 0.00000 -1.05859 D52 -2.10885 0.00000 0.00000 0.00000 0.00000 -2.10885 D53 1.04761 0.00000 0.00000 0.00000 0.00000 1.04761 D54 1.00684 0.00000 0.00000 0.00000 0.00000 1.00684 D55 3.10218 0.00000 0.00000 0.00000 0.00000 3.10218 D56 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 0.00000 0.00000 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08050 0.00000 0.00000 0.00000 0.00000 3.08050 D61 -1.10735 0.00000 0.00000 0.00000 0.00000 -1.10735 D62 0.98308 0.00000 0.00000 0.00000 0.00000 0.98308 D63 2.35671 0.00000 0.00000 0.00000 0.00000 2.35671 D64 -0.81464 0.00000 0.00000 0.00000 0.00000 -0.81464 D65 -1.76874 0.00000 0.00000 0.00000 0.00000 -1.76874 D66 1.34310 0.00000 0.00000 0.00000 0.00000 1.34310 D67 0.29759 0.00000 0.00000 0.00000 0.00000 0.29759 D68 -2.87377 0.00000 0.00000 0.00000 0.00000 -2.87377 D69 -0.01183 0.00000 0.00000 0.00000 0.00000 -0.01183 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10424 0.00000 0.00000 0.00000 0.00000 3.10424 D72 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02286 D73 2.87684 0.00000 0.00000 0.00000 0.00000 2.87684 D74 -0.26773 0.00000 0.00000 0.00000 0.00000 -0.26773 D75 -0.27999 0.00000 0.00000 0.00000 0.00000 -0.27999 D76 2.85863 0.00000 0.00000 0.00000 0.00000 2.85863 D77 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D78 -0.03263 0.00000 0.00000 0.00000 0.00000 -0.03263 D79 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D82 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D83 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11669 0.00000 0.00000 0.00000 0.00000 -3.11669 D88 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14002 0.00000 0.00000 0.00000 0.00000 3.14003 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.663436D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7546 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7276 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3652 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3507 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4116 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9769 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3615 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3523 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4523 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3248 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3637 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3239 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3052 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3862 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1638 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0806 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5633 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0908 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0903 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5769 -DE/DX = 0.0 ! ! R22 R(13,26) 1.532 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5429 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5107 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0928 -DE/DX = 0.0 ! ! R26 R(15,46) 1.092 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0932 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3731 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0797 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4739 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4326 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4063 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4056 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3878 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0847 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4059 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0844 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4048 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3891 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0834 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3994 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3992 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3894 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0817 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3891 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3944 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0838 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3879 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0841 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.2872 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.9081 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4041 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.766 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.8139 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3319 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3384 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6551 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.3018 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5445 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1522 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.6235 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9444 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.43 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.2713 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7191 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2535 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.2045 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5706 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6616 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.9596 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.1969 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.0212 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.3191 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.8233 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4966 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.6438 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.89 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.7793 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4855 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.7823 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.1595 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2759 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3382 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6808 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6659 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5848 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2315 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4274 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4196 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.1337 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.668 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6155 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7006 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9579 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.611 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.426 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.244 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.0936 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6621 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.932 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1573 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9019 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.9053 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.298 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7945 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0856 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2414 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6728 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.949 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7962 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2545 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8761 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3085 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8139 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.534 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6098 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.851 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9989 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7033 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2975 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5871 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8738 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5391 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1282 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.294 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5778 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1985 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5611 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2404 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2656 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.4501 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2842 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9258 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.102 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0249 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.4869 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3668 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3067 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.6615 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.9111 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.0966 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0751 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.7546 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1463 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.6524 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.6691 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.8249 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.5186 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.6146 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.8259 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.8599 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.0069 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -150.7957 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.0174 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5762 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1016 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6525 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1446 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.6294 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4112 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8426 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7119 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9432 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.1342 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.2349 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -65.3797 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.1756 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.7237 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.6617 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -66.3065 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 54.7942 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.1795 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.2848 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.0977 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.692 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.7587 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.8588 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.3515 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.7819 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.8356 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.6253 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.8344 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.9827 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.4954 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.6528 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.8282 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.0236 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.6877 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7415 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4856 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.4966 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.5572 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.33 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.4999 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.4463 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.3266 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.0298 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.6753 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.3411 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.9539 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.0505 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.6546 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6775 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.847 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8596 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3098 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.8307 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.3398 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.0423 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.7872 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2201 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.8696 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6118 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2985 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.393 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1575 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4409 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9914 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3506 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8149 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5732 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8911 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.928 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0898 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.461 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3772 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.904 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0722 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.258 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9102 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0116 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5599 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8194 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2711 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.2385 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6089 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0427 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.8047 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6657 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.2305 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8434 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0528 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9767 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0067 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1769 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.8398 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9945 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0357 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0222 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.981 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0132 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9592 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9714 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0826 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8729 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0251 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1798 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9221 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976852 7.971728 6.696927 2 9 0 -2.016903 10.811578 2.783793 3 9 0 2.367125 9.375156 -0.102697 4 8 0 1.104927 8.434490 4.445320 5 7 0 1.123576 11.229112 5.090326 6 7 0 2.132018 10.951825 5.962011 7 7 0 2.710046 12.671569 4.595496 8 7 0 -0.486138 7.370473 6.501433 9 7 0 3.756471 4.178476 12.018942 10 6 0 3.052626 11.841742 5.621992 11 6 0 1.492179 12.253312 4.287994 12 6 0 -0.101631 10.449358 5.099349 13 6 0 -0.045963 9.200648 4.160446 14 6 0 -1.344572 8.331302 4.371052 15 6 0 -1.359596 7.097173 3.445099 16 6 0 -1.466048 7.883999 5.808911 17 6 0 -2.189194 7.268030 8.064045 18 6 0 -0.867237 7.020396 7.787376 19 6 0 2.976416 4.663376 11.304153 20 6 0 0.121786 6.424049 8.703178 21 6 0 -0.119236 6.345753 10.086489 22 6 0 0.809614 5.768403 10.940904 23 6 0 2.014227 5.258755 10.425493 24 6 0 2.270067 5.339622 9.046599 25 6 0 1.331995 5.916344 8.199907 26 6 0 0.066133 9.652618 2.700975 27 6 0 1.181173 9.301661 1.931651 28 6 0 1.278875 9.730873 0.613866 29 6 0 0.301638 10.509755 0.007380 30 6 0 -0.815226 10.868089 0.761504 31 6 0 -0.909887 10.437943 2.077696 32 1 0 4.001817 11.898740 6.136911 33 1 0 0.851050 12.655872 3.516881 34 1 0 0.959387 8.016133 5.315996 35 1 0 -2.207896 8.958542 4.135387 36 1 0 -2.739764 7.060741 8.969422 37 1 0 -1.032793 6.754790 10.504470 38 1 0 0.614514 5.716147 12.006301 39 1 0 3.199255 4.948448 8.647072 40 1 0 1.528440 5.971125 7.135923 41 1 0 1.965350 8.698111 2.368565 42 1 0 0.415276 10.824697 -1.023396 43 1 0 -1.611395 11.473789 0.343779 44 1 0 -0.931405 11.097835 4.814985 45 1 0 -0.249470 10.125197 6.129811 46 1 0 -0.472634 6.483958 3.617440 47 1 0 -2.247829 6.489291 3.636563 48 1 0 -1.373672 7.401986 2.396233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929389 0.000000 3 F 8.761426 5.441951 0.000000 4 O 4.684528 4.261108 4.812739 0.000000 5 N 5.477703 3.918806 5.652526 2.868151 0.000000 6 N 5.960002 5.228220 6.270713 3.113236 1.361499 7 N 7.671070 5.393132 5.749518 4.533409 2.200551 8 N 2.569704 5.292003 7.468226 2.809132 4.412653 9 N 9.383509 12.752171 13.261594 9.083176 10.229825 10 C 7.244797 5.900571 6.271047 4.097249 2.092658 11 C 6.641321 4.081038 5.322357 3.841629 1.352253 12 C 4.117984 3.026759 5.857470 2.437874 1.452319 13 C 4.066213 2.893938 4.901820 1.411630 2.519358 14 C 2.864145 3.020462 5.905993 2.452796 3.873811 15 C 3.735606 3.829646 5.627123 2.977035 5.093706 16 C 1.754650 4.245646 7.201658 2.961813 4.290956 17 C 1.727601 6.361405 9.586224 5.030609 5.958827 18 C 2.558239 6.382057 8.846426 4.130186 5.380587 19 C 8.222720 11.633150 12.356712 8.047818 9.227869 20 C 4.002738 7.672257 9.554790 4.810176 6.094663 21 C 4.722170 8.767788 10.916904 6.138745 7.096015 22 C 6.099451 9.998064 11.721588 7.027648 8.009193 23 C 6.795093 10.270318 11.309822 6.831880 8.056205 24 C 6.322902 9.356450 10.000228 5.666350 7.186976 25 C 5.004969 8.031982 9.053624 4.526538 6.159419 26 C 5.296488 2.385181 3.637599 2.367629 3.051641 27 C 6.462642 3.637813 2.355941 2.660137 3.700758 28 C 7.629511 4.091290 1.350661 4.048568 4.723085 29 C 7.870204 3.629765 2.359167 4.964605 5.198980 30 C 6.949157 2.353056 3.619814 4.814550 4.756889 31 C 5.629552 1.365159 4.077063 3.698505 3.719793 32 H 8.027257 6.974977 6.926283 4.822290 3.134966 33 H 6.834232 3.487691 5.114972 4.329725 2.141412 34 H 4.171681 4.804671 5.761154 0.976873 3.225076 35 H 2.850716 2.301528 6.250259 3.368306 4.143199 36 H 2.459744 7.270029 10.664904 6.093959 6.880996 37 H 4.444962 8.776951 11.442803 6.641124 7.347274 38 H 6.795220 10.860131 12.770585 8.049741 8.859044 39 H 7.147557 9.796052 9.841068 5.847513 7.510367 40 H 4.949018 7.412185 8.042913 3.672449 5.656396 41 H 6.609668 4.527416 2.593636 2.263346 3.810844 42 H 8.902211 4.517782 2.599725 6.007958 6.167888 43 H 7.381828 2.560591 4.520201 5.782592 5.483579 44 H 4.183074 2.320774 6.166970 3.372937 2.077497 45 H 3.521031 3.845877 6.800977 2.744156 2.045584 46 H 4.238845 4.669907 5.501152 2.641716 5.218598 47 H 3.477775 4.411656 6.603641 3.959654 5.995473 48 H 4.625015 3.491313 4.912394 3.377614 5.304835 6 7 8 9 10 6 N 0.000000 7 N 2.271343 0.000000 8 N 4.468982 6.476867 0.000000 9 N 9.230575 11.328512 7.657120 0.000000 10 C 1.324796 1.363697 5.769620 10.007098 0.000000 11 C 2.214858 1.323894 5.714470 11.406031 2.093785 12 C 2.446599 3.619063 3.404882 10.103943 3.487295 13 C 3.325035 4.453329 3.003917 10.071577 4.325823 14 C 4.635188 5.943754 2.489703 10.087459 5.763973 15 C 5.777937 6.997092 3.190423 10.402102 6.835021 16 C 4.730864 6.467841 1.305189 8.920207 6.009749 17 C 6.054896 8.076609 2.313579 7.780585 7.372865 18 C 5.271018 7.410858 1.386160 6.881957 6.580243 19 C 8.294340 10.450273 6.510283 1.163846 9.155419 20 C 5.661783 7.912247 2.472442 5.408126 6.887302 21 C 6.579921 8.841481 3.746638 4.842785 7.758759 22 C 7.307940 9.567107 4.894334 3.517670 8.378984 23 C 7.235163 9.456365 5.109738 2.596439 8.215084 24 C 6.405510 8.588559 4.266016 3.520296 7.390392 25 C 5.568149 7.779708 2.881825 4.845957 6.687044 26 C 4.073104 4.437741 4.467289 11.419690 4.716327 27 C 4.457684 4.559584 5.233767 11.603130 4.855200 28 C 5.551687 5.152603 6.584087 12.924525 5.716930 29 C 6.245266 5.614684 7.255922 14.010659 6.392651 30 C 5.978172 5.511767 6.729666 13.870157 6.287498 31 C 4.960359 4.942906 5.399850 12.640577 5.498563 32 H 2.103185 2.154506 6.385909 9.708808 1.081367 33 H 3.243967 2.149307 6.215390 12.352844 3.152973 34 H 3.226559 5.025635 1.977797 8.214669 4.371563 35 H 5.113178 6.179354 3.329352 10.980580 6.180285 36 H 6.922378 8.961755 3.356447 7.733569 8.222836 37 H 6.947306 9.161500 4.086833 5.645181 8.149007 38 H 8.139324 10.377340 5.852504 3.498069 9.177511 39 H 6.662512 8.735055 4.904293 3.503263 7.529283 40 H 5.152645 7.262639 2.533629 5.658762 6.251342 41 H 4.244980 4.615426 4.985280 10.805784 4.652888 42 H 7.194392 6.344198 8.328701 15.014607 7.221578 43 H 6.771271 6.179532 7.484658 14.776501 7.053227 44 H 3.274378 3.973031 4.115289 11.034071 4.132452 45 H 2.526452 4.194862 2.789735 9.278627 3.756094 46 H 5.678297 7.026562 3.017201 9.684307 6.719489 47 H 6.671205 7.982520 3.476710 10.566729 7.790088 48 H 6.132372 7.020115 4.200164 11.371276 7.050466 11 12 13 14 15 11 C 0.000000 12 C 2.540232 0.000000 13 C 3.420658 1.563302 0.000000 14 C 4.841096 2.561538 1.576865 0.000000 15 C 5.952215 3.944131 2.581078 1.542949 0.000000 16 C 5.491374 2.991016 2.543156 1.510720 2.493599 17 C 7.257003 4.823710 4.854537 3.934733 4.695965 18 C 6.722792 4.423734 4.310756 3.690202 4.370777 19 C 10.442058 9.025051 8.986332 8.955027 9.299952 20 C 7.439901 5.407459 5.326730 4.955314 5.504088 21 C 8.433176 6.458440 6.578281 6.173336 6.797882 22 C 9.315640 7.540919 7.647674 7.373732 7.915693 23 C 9.320153 7.732207 7.683340 7.574849 7.967959 24 C 8.429029 6.878599 6.644246 6.623934 6.902191 25 C 7.448884 5.675998 5.385412 5.258913 5.589922 26 C 3.363903 2.532812 1.531959 2.554432 3.019391 27 C 3.789633 3.605150 2.546290 3.643029 3.688604 28 C 4.461772 4.747797 3.822900 4.791422 4.681216 29 C 4.772948 5.108270 4.368357 5.147553 5.120871 30 C 4.436113 4.416046 3.863280 4.443460 4.660239 31 C 3.735091 3.127906 2.571986 3.144259 3.637687 32 H 3.137275 4.473872 5.250775 6.665489 7.684117 33 H 1.080610 2.877588 3.627311 4.924659 5.982579 34 H 4.392532 2.663321 1.936259 2.510075 3.118081 35 H 4.956748 2.754652 2.175591 1.092838 2.158890 36 H 8.172386 5.780997 5.912869 4.970502 5.694238 37 H 8.674894 6.613034 6.870421 6.340458 7.075221 38 H 10.152689 8.403698 8.610193 8.305064 8.893736 39 H 8.676214 7.330906 6.981579 7.097493 7.242973 40 H 6.897673 5.182599 4.664979 4.633481 4.819847 41 H 4.067868 3.846617 2.740212 3.885883 3.844112 42 H 5.604599 6.155980 5.451834 6.197915 6.083753 43 H 5.079041 5.093554 4.710063 5.115207 5.369949 44 H 2.736166 1.090830 2.193570 2.832223 4.250322 45 H 3.309758 1.090315 2.185086 2.740536 4.196307 46 H 6.131523 4.249482 2.803089 2.177358 1.091987 47 H 6.901880 4.735824 3.531872 2.179071 1.093223 48 H 5.943671 4.267482 2.847884 2.182748 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447036 0.000000 18 C 2.240247 1.373113 0.000000 19 C 7.765667 6.630691 5.718123 0.000000 20 C 3.609633 2.541934 1.473937 4.244285 0.000000 21 C 4.741073 3.037368 2.510093 3.727755 1.406333 22 C 5.999311 4.417924 3.784713 2.459281 2.431131 23 C 6.349571 5.223253 4.285542 1.432595 2.811692 24 C 5.560128 4.956731 3.775357 2.460242 2.430849 25 C 4.173436 3.774161 2.495142 3.729664 1.405578 26 C 3.890355 6.287708 5.802693 10.362285 6.815658 27 C 4.904150 7.287062 6.609816 10.610390 7.433473 28 C 6.159062 8.578943 7.963149 11.951712 8.815379 29 C 6.608863 9.034537 8.606407 12.998141 9.609487 30 C 5.899550 8.256834 8.010639 12.807126 9.148643 31 C 4.555646 6.893572 6.654464 11.557529 7.814902 32 H 6.791412 7.967806 7.087311 8.949991 7.184192 33 H 5.778678 7.677800 7.276554 11.359524 8.140339 34 H 2.478540 4.245585 3.230445 7.153141 3.835272 35 H 2.122655 4.276977 4.346355 9.834467 5.719772 36 H 3.505558 1.079724 2.214772 6.623673 2.943592 37 H 4.848824 2.748883 2.735060 4.592087 2.164970 38 H 6.887377 5.080405 4.657895 2.679537 3.413873 39 H 6.199811 5.895402 4.644179 2.681605 3.413408 40 H 3.793021 4.045266 2.695298 4.602280 2.154089 41 H 4.926790 7.193320 6.340489 9.856271 6.978352 42 H 7.672517 10.100234 9.682317 14.017482 10.679798 43 H 6.540289 8.810491 8.705953 13.695237 9.918837 44 H 3.406241 5.177435 5.046260 9.938946 6.170214 45 H 2.570216 3.958180 3.573367 8.186065 4.523113 46 H 2.783798 4.830490 4.222777 8.619514 5.120708 47 H 2.697311 4.495827 4.406513 9.456143 5.593739 48 H 3.447788 5.727749 5.428307 10.284663 6.555174 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405873 0.000000 24 C 2.793285 2.430055 1.404758 0.000000 25 C 2.418607 2.794250 2.418904 1.389055 0.000000 26 C 8.094167 9.139820 9.097762 7.982869 6.767599 27 C 8.770966 9.684451 9.443750 8.216199 7.125598 28 C 10.156001 11.071092 10.807803 9.559107 8.491258 29 C 10.913500 11.928135 11.791651 10.597757 9.448733 30 C 10.387073 11.500743 11.526627 10.427166 9.190222 31 C 9.028395 10.164533 10.249885 9.201662 7.934252 32 H 7.963537 8.417217 8.150574 7.381550 6.868258 33 H 9.160721 10.126947 10.188191 9.280027 8.220905 34 H 5.168289 6.059234 5.901084 4.774829 3.586767 35 H 6.826770 8.099223 8.430906 7.567611 6.189194 36 H 2.937042 4.260864 5.288452 5.297793 4.298956 37 H 1.084714 2.134924 3.395392 3.877754 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878595 39 H 3.877727 3.412385 2.159483 1.084448 2.150218 40 H 3.400150 3.877587 3.400695 2.144641 1.083352 41 H 8.333393 9.132573 8.760459 7.481205 6.491834 42 H 11.990671 12.994848 12.830176 11.615984 10.488166 43 H 11.110521 12.276472 12.385989 11.332820 10.063174 44 H 7.143575 8.304269 8.616810 7.830262 6.590033 45 H 5.473250 6.576468 6.874553 6.144709 4.949826 46 H 6.480169 7.469223 7.350863 6.189319 4.957608 47 H 6.793604 7.951165 8.109803 7.141541 5.828166 48 H 7.863160 8.969210 8.974426 7.858597 6.573462 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436368 1.389055 0.000000 30 C 2.452695 2.794378 2.387534 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399825 1.387930 32 H 5.686855 5.690788 6.528253 7.293267 7.291169 33 H 3.209569 3.724603 4.143205 4.150213 3.683036 34 H 3.211591 3.627059 5.015220 5.901879 5.659178 35 H 2.776776 4.057089 5.015494 5.073900 4.119343 36 H 7.340594 8.362158 9.648543 10.072935 9.250388 37 H 8.396402 9.213111 10.584183 11.228061 10.577899 38 H 10.118578 10.708669 12.097396 12.924809 12.451191 39 H 8.203763 8.253483 9.544204 10.675607 10.646144 40 H 5.946469 6.188499 7.532279 8.539340 8.372948 41 H 2.151419 1.081712 2.148678 3.409573 3.875959 42 H 3.920027 3.411530 2.150089 1.083791 2.168383 43 H 3.418645 3.877874 3.385906 2.168460 1.084089 44 H 2.748231 4.000355 4.939972 4.997929 4.061649 45 H 3.475608 4.511041 5.737332 6.159201 5.448916 46 H 3.342243 3.676467 4.757279 5.462515 5.243505 47 H 4.029439 4.751231 5.664115 5.986224 5.430671 48 H 2.689099 3.217426 3.954309 4.262805 3.872734 31 32 33 34 35 31 C 0.000000 32 H 6.537277 0.000000 33 H 3.176691 4.167150 0.000000 34 H 4.454877 5.000492 4.977522 0.000000 35 H 2.847375 7.156214 4.838383 3.509081 0.000000 36 H 7.889856 8.768025 8.598235 5.286210 5.220386 37 H 9.197349 8.419209 9.337988 5.699126 6.841243 38 H 11.099385 9.173224 10.967497 7.083013 8.968301 39 H 9.496119 7.433140 9.551822 5.052105 8.103914 40 H 7.175205 6.500173 7.631656 2.796072 5.646953 41 H 3.373220 5.347116 4.268978 3.188166 4.539325 42 H 3.394468 8.080027 4.915000 6.954996 6.080840 43 H 2.138120 8.077692 4.186828 6.579303 4.588962 44 H 2.815789 5.169682 2.699944 3.650068 2.582220 45 H 4.117474 4.606403 3.800376 2.563549 3.028901 46 H 4.265677 7.462460 6.313064 2.698766 3.066426 47 H 4.451067 8.635505 6.902470 3.929118 2.519448 48 H 3.087652 7.944139 5.814513 3.787526 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315972 0.000000 38 H 4.720355 2.459247 0.000000 39 H 6.311706 4.962159 4.307513 0.000000 40 H 4.771430 4.303620 4.961941 2.474077 0.000000 41 H 8.269849 8.885848 10.178547 7.416342 5.509541 42 H 11.134544 12.310676 13.996785 11.653273 9.558807 43 H 9.754482 11.217993 13.195436 11.604614 9.288223 44 H 6.068578 7.158391 9.114136 8.340396 6.141722 45 H 4.863728 5.577713 7.397252 6.710368 4.629206 46 H 5.840913 6.915078 8.493787 6.413871 4.080076 47 H 5.385902 6.979609 8.879374 7.559769 5.174381 48 H 6.722311 8.141165 9.957327 8.124315 5.738840 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529404 0.000000 44 H 4.487186 5.997904 4.538216 0.000000 45 H 4.592273 7.218002 6.095219 1.771956 0.000000 46 H 3.522206 6.416211 6.075528 4.788784 4.429496 47 H 4.923168 6.899499 6.007719 4.935618 4.840406 48 H 3.581868 5.158406 4.566033 4.439061 4.755976 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773695 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275631 0.0713018 0.0647601 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93800 -24.72696 -24.71128 -19.15315 -14.42357 Alpha occ. eigenvalues -- -14.36361 -14.35650 -14.34131 -14.32478 -10.28697 Alpha occ. eigenvalues -- -10.28189 -10.27980 -10.27932 -10.25300 -10.25196 Alpha occ. eigenvalues -- -10.24240 -10.24231 -10.24060 -10.23625 -10.23112 Alpha occ. eigenvalues -- -10.23046 -10.22808 -10.22339 -10.22150 -10.22034 Alpha occ. eigenvalues -- -10.21586 -10.21573 -10.21287 -10.21212 -10.20772 Alpha occ. eigenvalues -- -10.19164 -7.99925 -5.96308 -5.95944 -5.95660 Alpha occ. eigenvalues -- -1.23404 -1.22272 -1.07632 -1.03910 -0.99010 Alpha occ. eigenvalues -- -0.91255 -0.90384 -0.88341 -0.88207 -0.84474 Alpha occ. eigenvalues -- -0.83028 -0.82195 -0.80487 -0.78234 -0.77225 Alpha occ. eigenvalues -- -0.76133 -0.74421 -0.73825 -0.67906 -0.66692 Alpha occ. eigenvalues -- -0.65259 -0.63767 -0.63348 -0.62374 -0.60991 Alpha occ. eigenvalues -- -0.59992 -0.59486 -0.56745 -0.56561 -0.54886 Alpha occ. eigenvalues -- -0.54031 -0.53807 -0.52776 -0.51856 -0.50280 Alpha occ. eigenvalues -- -0.49295 -0.48535 -0.48208 -0.47595 -0.46695 Alpha occ. eigenvalues -- -0.46578 -0.46301 -0.45509 -0.44775 -0.44431 Alpha occ. eigenvalues -- -0.44294 -0.43980 -0.43331 -0.43083 -0.42805 Alpha occ. eigenvalues -- -0.41865 -0.41457 -0.40652 -0.40486 -0.39016 Alpha occ. eigenvalues -- -0.38745 -0.38493 -0.38251 -0.37644 -0.37155 Alpha occ. eigenvalues -- -0.36529 -0.36079 -0.35464 -0.35354 -0.34628 Alpha occ. eigenvalues -- -0.33561 -0.32888 -0.30938 -0.30324 -0.29308 Alpha occ. eigenvalues -- -0.29012 -0.28654 -0.27728 -0.27702 -0.27040 Alpha occ. eigenvalues -- -0.25993 -0.24854 -0.23953 Alpha virt. eigenvalues -- -0.07120 -0.04313 -0.02812 -0.02293 -0.00840 Alpha virt. eigenvalues -- -0.00243 0.00680 0.02558 0.03066 0.05377 Alpha virt. eigenvalues -- 0.06853 0.07611 0.08881 0.09521 0.09718 Alpha virt. eigenvalues -- 0.10819 0.11385 0.12141 0.12514 0.13009 Alpha virt. eigenvalues -- 0.13963 0.14041 0.14535 0.14808 0.15608 Alpha virt. eigenvalues -- 0.15938 0.16168 0.16651 0.16772 0.17023 Alpha virt. eigenvalues -- 0.17331 0.18287 0.18639 0.19503 0.20183 Alpha virt. eigenvalues -- 0.21338 0.21763 0.22121 0.22466 0.23557 Alpha virt. eigenvalues -- 0.24366 0.24857 0.25420 0.25926 0.26683 Alpha virt. eigenvalues -- 0.27733 0.28950 0.29208 0.30385 0.31055 Alpha virt. eigenvalues -- 0.31641 0.32310 0.32850 0.33690 0.35107 Alpha virt. eigenvalues -- 0.35647 0.37166 0.37740 0.38857 0.39486 Alpha virt. eigenvalues -- 0.41971 0.42166 0.43057 0.45768 0.46544 Alpha virt. eigenvalues -- 0.47533 0.48106 0.48737 0.49424 0.50024 Alpha virt. eigenvalues -- 0.50533 0.51381 0.51786 0.52071 0.52521 Alpha virt. eigenvalues -- 0.53369 0.53544 0.53739 0.54568 0.54823 Alpha virt. eigenvalues -- 0.55244 0.55859 0.56271 0.56757 0.57148 Alpha virt. eigenvalues -- 0.57291 0.57698 0.57831 0.58386 0.58614 Alpha virt. eigenvalues -- 0.59100 0.59427 0.59609 0.60652 0.61021 Alpha virt. eigenvalues -- 0.62118 0.62210 0.63488 0.63900 0.64258 Alpha virt. eigenvalues -- 0.64571 0.65190 0.65690 0.66408 0.66744 Alpha virt. eigenvalues -- 0.68543 0.69095 0.69436 0.70114 0.71253 Alpha virt. eigenvalues -- 0.71619 0.72292 0.72833 0.73876 0.75361 Alpha virt. eigenvalues -- 0.75542 0.76018 0.76863 0.77021 0.77424 Alpha virt. eigenvalues -- 0.77939 0.78188 0.78833 0.79303 0.80291 Alpha virt. eigenvalues -- 0.80349 0.80760 0.81110 0.81603 0.82362 Alpha virt. eigenvalues -- 0.82732 0.83142 0.83589 0.83958 0.84794 Alpha virt. eigenvalues -- 0.85145 0.85988 0.86428 0.86752 0.87118 Alpha virt. eigenvalues -- 0.87420 0.87871 0.88540 0.89217 0.90362 Alpha virt. eigenvalues -- 0.90950 0.91011 0.92336 0.92851 0.93116 Alpha virt. eigenvalues -- 0.94102 0.94865 0.95215 0.96517 0.96905 Alpha virt. eigenvalues -- 0.98621 0.98880 0.99965 1.00538 1.01029 Alpha virt. eigenvalues -- 1.01571 1.03454 1.05390 1.07461 1.08483 Alpha virt. eigenvalues -- 1.09214 1.09581 1.10090 1.10591 1.11799 Alpha virt. eigenvalues -- 1.12566 1.13578 1.15242 1.16053 1.16460 Alpha virt. eigenvalues -- 1.18038 1.18883 1.19417 1.19637 1.21184 Alpha virt. eigenvalues -- 1.21726 1.22384 1.23573 1.25774 1.26440 Alpha virt. eigenvalues -- 1.26863 1.27493 1.28028 1.29602 1.30894 Alpha virt. eigenvalues -- 1.32152 1.33148 1.33584 1.34461 1.35158 Alpha virt. eigenvalues -- 1.35625 1.36310 1.36659 1.37195 1.37493 Alpha virt. eigenvalues -- 1.37655 1.38557 1.39425 1.39693 1.41603 Alpha virt. eigenvalues -- 1.42364 1.42574 1.43203 1.44641 1.45621 Alpha virt. eigenvalues -- 1.46205 1.47403 1.48230 1.49444 1.49855 Alpha virt. eigenvalues -- 1.50307 1.51263 1.52472 1.52585 1.53574 Alpha virt. eigenvalues -- 1.54791 1.56006 1.58295 1.59241 1.61705 Alpha virt. eigenvalues -- 1.62555 1.65096 1.65481 1.67239 1.68420 Alpha virt. eigenvalues -- 1.69160 1.72028 1.73908 1.74106 1.74842 Alpha virt. eigenvalues -- 1.75740 1.76335 1.76750 1.77833 1.78632 Alpha virt. eigenvalues -- 1.79314 1.79578 1.80878 1.81258 1.81856 Alpha virt. eigenvalues -- 1.82187 1.83252 1.83409 1.84772 1.85363 Alpha virt. eigenvalues -- 1.85783 1.87060 1.87660 1.88474 1.89539 Alpha virt. eigenvalues -- 1.90500 1.90893 1.91927 1.92298 1.92554 Alpha virt. eigenvalues -- 1.92835 1.93288 1.93548 1.94131 1.95290 Alpha virt. eigenvalues -- 1.95576 1.95907 1.96293 1.97008 1.97411 Alpha virt. eigenvalues -- 1.99101 1.99947 2.01530 2.01796 2.03795 Alpha virt. eigenvalues -- 2.04048 2.05120 2.05608 2.05925 2.06790 Alpha virt. eigenvalues -- 2.08105 2.08559 2.09325 2.10083 2.10296 Alpha virt. eigenvalues -- 2.10653 2.12334 2.13320 2.13799 2.15306 Alpha virt. eigenvalues -- 2.15558 2.17122 2.19729 2.20959 2.21522 Alpha virt. eigenvalues -- 2.22056 2.23052 2.23418 2.25172 2.25431 Alpha virt. eigenvalues -- 2.26281 2.27291 2.27878 2.28336 2.28963 Alpha virt. eigenvalues -- 2.29460 2.31118 2.31183 2.31451 2.32232 Alpha virt. eigenvalues -- 2.33751 2.34042 2.34911 2.35265 2.35924 Alpha virt. eigenvalues -- 2.38114 2.38436 2.39224 2.39385 2.39841 Alpha virt. eigenvalues -- 2.40166 2.42117 2.43048 2.43802 2.44836 Alpha virt. eigenvalues -- 2.46232 2.47533 2.47972 2.48710 2.49058 Alpha virt. eigenvalues -- 2.49669 2.50351 2.50915 2.52188 2.52959 Alpha virt. eigenvalues -- 2.54544 2.55822 2.56640 2.56834 2.57925 Alpha virt. eigenvalues -- 2.58148 2.58906 2.60798 2.61312 2.62384 Alpha virt. eigenvalues -- 2.62755 2.63448 2.63834 2.64569 2.64867 Alpha virt. eigenvalues -- 2.65312 2.67497 2.67676 2.68895 2.69447 Alpha virt. eigenvalues -- 2.70445 2.71799 2.73277 2.74266 2.74472 Alpha virt. eigenvalues -- 2.76269 2.77044 2.78540 2.80065 2.81292 Alpha virt. eigenvalues -- 2.81998 2.82943 2.83293 2.85263 2.86871 Alpha virt. eigenvalues -- 2.88220 2.89671 2.90268 2.92051 2.92910 Alpha virt. eigenvalues -- 2.94961 2.95803 3.00662 3.02118 3.04234 Alpha virt. eigenvalues -- 3.04385 3.05174 3.06561 3.07406 3.11161 Alpha virt. eigenvalues -- 3.12581 3.16115 3.16960 3.18165 3.20142 Alpha virt. eigenvalues -- 3.21583 3.23971 3.25285 3.28040 3.32040 Alpha virt. eigenvalues -- 3.34677 3.34976 3.37132 3.38237 3.44180 Alpha virt. eigenvalues -- 3.45488 3.46573 3.47416 3.48367 3.49854 Alpha virt. eigenvalues -- 3.50769 3.55861 3.57337 3.75896 3.77464 Alpha virt. eigenvalues -- 3.81758 3.93314 4.01776 4.03918 4.04079 Alpha virt. eigenvalues -- 4.07486 4.09287 4.10648 4.12866 4.13546 Alpha virt. eigenvalues -- 4.16789 4.19811 4.22225 4.24349 4.29109 Alpha virt. eigenvalues -- 4.31927 4.36118 4.37935 4.40848 4.42116 Alpha virt. eigenvalues -- 4.43106 4.45282 4.50343 4.61535 4.62327 Alpha virt. eigenvalues -- 4.65669 4.73213 4.83304 4.88877 5.25659 Alpha virt. eigenvalues -- 5.70106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.352899 -0.000064 0.000000 -0.000405 -0.000007 -0.000002 2 F -0.000064 9.104138 0.000000 0.000017 -0.000040 -0.000001 3 F 0.000000 0.000000 9.086760 0.000000 0.000000 0.000000 4 O -0.000405 0.000017 0.000000 8.223494 -0.002295 0.003132 5 N -0.000007 -0.000040 0.000000 -0.002295 6.679712 0.284822 6 N -0.000002 -0.000001 0.000000 0.003132 0.284822 6.790971 7 N 0.000000 0.000000 0.000000 -0.000033 -0.075495 -0.063760 8 N -0.080969 0.000000 0.000000 -0.015676 -0.000011 -0.000031 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000268 -0.108975 0.462690 11 C 0.000000 -0.000027 0.000000 0.000452 0.377855 -0.102373 12 C 0.001323 -0.006754 0.000000 -0.056612 0.256828 -0.050399 13 C 0.001179 0.001512 -0.000028 0.229082 -0.048990 -0.002181 14 C -0.055222 -0.007305 0.000000 -0.042915 0.003457 0.000013 15 C 0.000613 -0.000119 0.000000 -0.005778 -0.000078 0.000000 16 C 0.297592 0.000257 0.000000 -0.009837 0.000107 -0.000041 17 C 0.304374 0.000000 0.000000 -0.000035 0.000000 0.000001 18 C -0.075382 0.000000 0.000000 0.000424 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004079 0.000000 0.000000 0.000079 0.000000 -0.000003 21 C 0.000280 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 0.000046 0.000000 0.000000 -0.000101 0.000000 0.000002 26 C -0.000199 -0.059898 0.003459 -0.046317 -0.003081 -0.000084 27 C 0.000003 0.002806 -0.038553 -0.007632 0.000944 0.000030 28 C 0.000000 -0.000047 0.290415 0.000743 -0.000014 0.000001 29 C 0.000000 0.002817 -0.043588 -0.000005 0.000011 0.000000 30 C -0.000001 -0.042679 0.003246 -0.000062 -0.000007 0.000001 31 C -0.000027 0.277816 0.000112 0.002940 -0.001083 -0.000014 32 H 0.000000 0.000000 0.000000 0.000002 0.005676 -0.050315 33 H 0.000000 -0.000007 0.000000 0.000016 -0.045529 0.003725 34 H 0.001113 0.000001 0.000000 0.280170 -0.000573 0.002428 35 H -0.001963 0.016530 0.000000 0.003539 0.000015 -0.000002 36 H -0.030962 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000052 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 0.000053 0.000000 0.000000 0.000090 0.000000 -0.000003 41 H 0.000000 -0.000015 -0.000901 0.016459 -0.000032 0.000009 42 H 0.000000 -0.000020 -0.001102 0.000000 0.000000 0.000000 43 H 0.000000 0.000024 -0.000019 0.000000 0.000000 0.000000 44 H 0.000144 0.015174 0.000000 0.003378 -0.032440 0.003103 45 H -0.000642 0.000133 0.000000 -0.002258 -0.032253 0.005213 46 H 0.000112 -0.000005 0.000000 0.011712 -0.000001 0.000000 47 H 0.003039 -0.000003 0.000000 0.000163 0.000001 0.000000 48 H -0.000257 0.000040 0.000000 0.000027 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.080969 0.000000 0.000000 0.000000 0.001323 2 F 0.000000 0.000000 0.000000 0.000000 -0.000027 -0.006754 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000033 -0.015676 0.000000 0.000268 0.000452 -0.056612 5 N -0.075495 -0.000011 0.000000 -0.108975 0.377855 0.256828 6 N -0.063760 -0.000031 0.000000 0.462690 -0.102373 -0.050399 7 N 6.735009 0.000000 0.000000 0.450492 0.508384 0.005744 8 N 0.000000 6.961647 0.000000 0.000000 -0.000002 -0.005111 9 N 0.000000 0.000000 6.715929 0.000000 0.000000 0.000000 10 C 0.450492 0.000000 0.000000 4.685326 -0.114918 0.008188 11 C 0.508384 -0.000002 0.000000 -0.114918 4.693560 -0.036928 12 C 0.005744 -0.005111 0.000000 0.008188 -0.036928 5.031773 13 C -0.000005 -0.003115 0.000000 0.000275 -0.003645 0.328384 14 C 0.000000 -0.056977 0.000000 0.000005 0.000095 -0.062115 15 C 0.000000 -0.005365 0.000000 0.000000 0.000000 0.004720 16 C 0.000000 0.402570 0.000000 0.000001 -0.000009 -0.007706 17 C 0.000000 -0.098279 0.000000 0.000000 0.000000 -0.000067 18 C 0.000000 0.400356 0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 0.000000 0.889541 0.000000 0.000000 0.000000 20 C 0.000000 -0.061136 0.000013 0.000000 0.000000 0.000021 21 C 0.000000 0.004746 -0.000091 0.000000 0.000000 0.000000 22 C 0.000000 -0.000115 -0.000129 0.000000 0.000000 0.000000 23 C 0.000000 -0.000011 -0.099943 0.000000 0.000000 0.000000 24 C 0.000000 0.000618 -0.000087 0.000000 0.000000 0.000000 25 C 0.000000 -0.007669 -0.000090 0.000000 0.000000 -0.000003 26 C -0.000214 0.000043 0.000000 -0.000032 0.003931 -0.063478 27 C -0.000157 -0.000005 0.000000 0.000061 0.001864 0.000670 28 C -0.000015 0.000000 0.000000 0.000002 -0.000001 -0.000019 29 C -0.000001 0.000000 0.000000 0.000000 -0.000060 0.000002 30 C 0.000004 0.000000 0.000000 -0.000001 -0.000332 -0.000097 31 C 0.000036 0.000005 0.000000 0.000001 -0.000042 -0.001256 32 H -0.043461 0.000000 0.000000 0.398053 0.006179 -0.000151 33 H -0.031421 0.000000 0.000000 0.005515 0.383855 0.002113 34 H 0.000004 0.052383 0.000000 0.000018 0.000045 -0.002484 35 H 0.000000 0.004250 0.000000 0.000000 -0.000002 -0.001691 36 H 0.000000 0.004558 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000003 -0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000001 0.000575 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000548 0.000000 0.000000 0.000000 40 H 0.000000 0.010936 0.000000 0.000000 0.000000 0.000005 41 H 0.000003 0.000002 0.000000 0.000027 -0.000030 0.000502 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000005 44 H 0.000117 0.000173 0.000000 -0.000232 -0.000888 0.356132 45 H -0.000206 0.002634 0.000000 0.000018 0.004282 0.367504 46 H 0.000000 0.004434 0.000000 0.000000 0.000000 0.000423 47 H 0.000000 -0.000342 0.000000 0.000000 0.000000 -0.000068 48 H 0.000000 0.000138 0.000000 0.000000 0.000000 0.000068 13 14 15 16 17 18 1 S 0.001179 -0.055222 0.000613 0.297592 0.304374 -0.075382 2 F 0.001512 -0.007305 -0.000119 0.000257 0.000000 0.000000 3 F -0.000028 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.229082 -0.042915 -0.005778 -0.009837 -0.000035 0.000424 5 N -0.048990 0.003457 -0.000078 0.000107 0.000000 -0.000001 6 N -0.002181 0.000013 0.000000 -0.000041 0.000001 -0.000003 7 N -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 8 N -0.003115 -0.056977 -0.005365 0.402570 -0.098279 0.400356 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000275 0.000005 0.000000 0.000001 0.000000 0.000000 11 C -0.003645 0.000095 0.000000 -0.000009 0.000000 0.000000 12 C 0.328384 -0.062115 0.004720 -0.007706 -0.000067 -0.000011 13 C 4.902909 0.322390 -0.036405 -0.026340 -0.000043 0.000318 14 C 0.322390 5.142371 0.355423 0.317079 0.002402 0.004703 15 C -0.036405 0.355423 4.954023 -0.052089 -0.000016 0.000062 16 C -0.026340 0.317079 -0.052089 5.126102 -0.063214 -0.051387 17 C -0.000043 0.002402 -0.000016 -0.063214 5.406111 0.507393 18 C 0.000318 0.004703 0.000062 -0.051387 0.507393 4.716841 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 20 C -0.000021 -0.000136 0.000007 0.012049 -0.071597 0.331331 21 C 0.000000 0.000002 0.000000 -0.000081 -0.019277 -0.045549 22 C 0.000000 0.000000 0.000000 0.000002 0.000173 0.006466 23 C 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000602 24 C 0.000000 0.000000 0.000000 -0.000019 -0.000200 0.006659 25 C 0.000006 -0.000021 -0.000003 -0.000132 0.010648 -0.041414 26 C 0.289305 -0.045522 -0.009903 0.005358 0.000000 0.000005 27 C -0.036016 0.000508 0.001172 -0.000095 0.000000 0.000000 28 C 0.005256 -0.000022 0.000006 0.000001 0.000000 0.000000 29 C -0.000170 0.000017 0.000011 0.000000 0.000000 0.000000 30 C 0.006631 -0.000139 -0.000113 -0.000001 0.000000 0.000000 31 C -0.057170 -0.004014 -0.002333 0.000192 0.000000 0.000000 32 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000202 0.000007 0.000000 0.000000 0.000000 0.000000 34 H -0.028149 -0.008395 0.000447 -0.006167 0.000423 0.000242 35 H -0.027871 0.357027 -0.034955 -0.035049 0.000028 0.000029 36 H 0.000001 -0.000044 0.000001 0.002010 0.359282 -0.006225 37 H 0.000000 0.000000 0.000000 -0.000005 0.005291 -0.011757 38 H 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000179 39 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000171 40 H -0.000027 -0.000007 0.000001 -0.000226 0.000366 -0.012521 41 H -0.014690 0.000433 0.000040 -0.000007 0.000000 0.000000 42 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000133 0.000000 0.000001 0.000000 0.000000 0.000000 44 H -0.030098 0.001249 -0.000131 0.000300 0.000001 -0.000011 45 H -0.033017 -0.009910 0.000055 0.006572 -0.000124 0.000562 46 H -0.006706 -0.033335 0.383122 -0.008572 -0.000005 0.000031 47 H 0.004351 -0.029338 0.378216 -0.003262 -0.000108 -0.000027 48 H -0.008243 -0.028501 0.378285 0.005345 0.000001 0.000000 19 20 21 22 23 24 1 S 0.000000 0.004079 0.000280 0.000001 -0.000001 0.000017 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000079 0.000000 0.000000 0.000000 -0.000001 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 N 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.061136 0.004746 -0.000115 -0.000011 0.000618 9 N 0.889541 0.000013 -0.000091 -0.000129 -0.099943 -0.000087 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000021 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 -0.000021 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.000136 0.000002 0.000000 0.000000 0.000000 15 C 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.012049 -0.000081 0.000002 0.000001 -0.000019 17 C 0.000000 -0.071597 -0.019277 0.000173 -0.000001 -0.000200 18 C -0.000001 0.331331 -0.045549 0.006466 0.000602 0.006659 19 C 4.732045 0.001120 0.005269 -0.041730 0.215372 -0.041735 20 C 0.001120 4.812117 0.528122 -0.022869 -0.023821 -0.023159 21 C 0.005269 0.528122 4.961849 0.495873 -0.032811 -0.049513 22 C -0.041730 -0.022869 0.495873 4.856345 0.529840 -0.029098 23 C 0.215372 -0.023821 -0.032811 0.529840 4.888841 0.527144 24 C -0.041735 -0.023159 -0.049513 -0.029098 0.527144 4.875641 25 C 0.004965 0.487547 -0.061384 -0.048125 -0.030710 0.477228 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 -0.000836 -0.000006 0.000000 0.000000 0.000025 35 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.006383 0.002785 0.000059 0.000000 0.000001 37 H -0.000226 -0.037039 0.365202 -0.035305 0.003758 0.000567 38 H -0.006610 0.003120 -0.031858 0.372614 -0.040543 0.004523 39 H -0.006737 0.003123 0.000570 0.004547 -0.041194 0.373855 40 H -0.000207 -0.038441 0.005168 0.000549 0.003793 -0.037477 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 -0.000028 -0.000001 0.000000 0.000000 0.000000 46 H 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 S 0.000046 -0.000199 0.000003 0.000000 0.000000 -0.000001 2 F 0.000000 -0.059898 0.002806 -0.000047 0.002817 -0.042679 3 F 0.000000 0.003459 -0.038553 0.290415 -0.043588 0.003246 4 O -0.000101 -0.046317 -0.007632 0.000743 -0.000005 -0.000062 5 N 0.000000 -0.003081 0.000944 -0.000014 0.000011 -0.000007 6 N 0.000002 -0.000084 0.000030 0.000001 0.000000 0.000001 7 N 0.000000 -0.000214 -0.000157 -0.000015 -0.000001 0.000004 8 N -0.007669 0.000043 -0.000005 0.000000 0.000000 0.000000 9 N -0.000090 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000032 0.000061 0.000002 0.000000 -0.000001 11 C 0.000000 0.003931 0.001864 -0.000001 -0.000060 -0.000332 12 C -0.000003 -0.063478 0.000670 -0.000019 0.000002 -0.000097 13 C 0.000006 0.289305 -0.036016 0.005256 -0.000170 0.006631 14 C -0.000021 -0.045522 0.000508 -0.000022 0.000017 -0.000139 15 C -0.000003 -0.009903 0.001172 0.000006 0.000011 -0.000113 16 C -0.000132 0.005358 -0.000095 0.000001 0.000000 -0.000001 17 C 0.010648 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.041414 0.000005 0.000000 0.000000 0.000000 0.000000 19 C 0.004965 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.487547 0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.061384 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.048125 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.030710 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.477228 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.981692 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 5.221213 0.423322 0.000288 -0.025262 -0.064094 27 C 0.000000 0.423322 5.143372 0.437827 -0.077854 -0.037073 28 C 0.000000 0.000288 0.437827 4.541018 0.485449 -0.005113 29 C 0.000000 -0.025262 -0.077854 0.485449 5.049029 0.433186 30 C 0.000000 -0.064094 -0.037073 -0.005113 0.433186 5.014152 31 C 0.000000 0.400260 -0.027598 -0.045393 -0.021662 0.502567 32 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000487 -0.000351 -0.000040 0.000062 0.000923 34 H 0.000357 0.006074 0.000147 -0.000007 0.000000 0.000003 35 H 0.000000 -0.009463 -0.000284 0.000010 -0.000017 0.000239 36 H -0.000187 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.005296 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000595 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.031868 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.370915 -0.000001 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 -0.032268 0.364273 -0.038082 0.006009 -0.000223 42 H 0.000000 -0.000062 0.006104 -0.033198 0.365810 -0.034646 43 H 0.000000 0.006099 0.000238 0.003344 -0.032167 0.360080 44 H 0.000000 -0.009061 -0.000153 0.000007 -0.000014 0.000172 45 H -0.000001 0.005254 -0.000084 0.000001 0.000000 0.000000 46 H -0.000009 -0.001692 0.000464 -0.000001 -0.000001 0.000004 47 H 0.000000 0.000072 0.000016 0.000001 0.000000 0.000000 48 H 0.000000 0.008068 0.000337 -0.000094 -0.000020 -0.000020 31 32 33 34 35 36 1 S -0.000027 0.000000 0.000000 0.001113 -0.001963 -0.030962 2 F 0.277816 0.000000 -0.000007 0.000001 0.016530 0.000000 3 F 0.000112 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.002940 0.000002 0.000016 0.280170 0.003539 0.000000 5 N -0.001083 0.005676 -0.045529 -0.000573 0.000015 0.000000 6 N -0.000014 -0.050315 0.003725 0.002428 -0.000002 0.000000 7 N 0.000036 -0.043461 -0.031421 0.000004 0.000000 0.000000 8 N 0.000005 0.000000 0.000000 0.052383 0.004250 0.004558 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000001 0.398053 0.005515 0.000018 0.000000 0.000000 11 C -0.000042 0.006179 0.383855 0.000045 -0.000002 0.000000 12 C -0.001256 -0.000151 0.002113 -0.002484 -0.001691 0.000000 13 C -0.057170 0.000002 -0.000202 -0.028149 -0.027871 0.000001 14 C -0.004014 0.000000 0.000007 -0.008395 0.357027 -0.000044 15 C -0.002333 0.000000 0.000000 0.000447 -0.034955 0.000001 16 C 0.000192 0.000000 0.000000 -0.006167 -0.035049 0.002010 17 C 0.000000 0.000000 0.000000 0.000423 0.000028 0.359282 18 C 0.000000 0.000000 0.000000 0.000242 0.000029 -0.006225 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 -0.000836 0.000003 -0.006383 21 C 0.000000 0.000000 0.000000 -0.000006 0.000000 0.002785 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000059 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000025 0.000000 0.000001 25 C 0.000000 0.000000 0.000000 0.000357 0.000000 -0.000187 26 C 0.400260 0.000000 0.000487 0.006074 -0.009463 0.000000 27 C -0.027598 0.000001 -0.000351 0.000147 -0.000284 0.000000 28 C -0.045393 0.000000 -0.000040 -0.000007 0.000010 0.000000 29 C -0.021662 0.000000 0.000062 0.000000 -0.000017 0.000000 30 C 0.502567 0.000000 0.000923 0.000003 0.000239 0.000000 31 C 4.684594 0.000000 0.002069 -0.000120 0.002060 0.000000 32 H 0.000000 0.562015 -0.000149 0.000000 0.000000 0.000000 33 H 0.002069 -0.000149 0.536157 -0.000003 -0.000001 0.000000 34 H -0.000120 0.000000 -0.000003 0.361988 -0.000001 -0.000003 35 H 0.002060 0.000000 -0.000001 -0.000001 0.601467 -0.000003 36 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 0.512739 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002209 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 39 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.001450 0.000000 -0.000007 41 H 0.005348 0.000000 0.000001 -0.000305 -0.000025 0.000000 42 H 0.004052 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.030844 0.000000 0.000015 0.000000 0.000002 0.000000 44 H 0.000291 0.000006 0.001157 0.000046 0.001018 0.000000 45 H 0.000122 -0.000017 -0.000112 0.002607 0.000188 -0.000001 46 H 0.000048 0.000000 0.000000 0.000030 0.005104 0.000000 47 H 0.000072 0.000000 0.000000 -0.000047 -0.003231 0.000000 48 H 0.001730 0.000000 0.000000 -0.000033 -0.003415 0.000000 37 38 39 40 41 42 1 S -0.000052 0.000000 0.000000 0.000053 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 -0.000015 -0.000020 3 F 0.000000 0.000000 0.000000 0.000000 -0.000901 -0.001102 4 O 0.000000 0.000000 0.000000 0.000090 0.016459 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000032 0.000000 6 N 0.000000 0.000000 0.000000 -0.000003 0.000009 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 8 N 0.000003 0.000001 0.000000 0.010936 0.000002 0.000000 9 N -0.000001 0.000575 0.000548 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000027 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000030 0.000000 12 C 0.000000 0.000000 0.000000 0.000005 0.000502 0.000000 13 C 0.000000 0.000000 0.000000 -0.000027 -0.014690 0.000006 14 C 0.000000 0.000000 0.000000 -0.000007 0.000433 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000040 0.000000 16 C -0.000005 0.000000 0.000000 -0.000226 -0.000007 0.000000 17 C 0.005291 0.000004 0.000002 0.000366 0.000000 0.000000 18 C -0.011757 -0.000179 -0.000171 -0.012521 0.000000 0.000000 19 C -0.000226 -0.006610 -0.006737 -0.000207 0.000000 0.000000 20 C -0.037039 0.003120 0.003123 -0.038441 0.000000 0.000000 21 C 0.365202 -0.031858 0.000570 0.005168 0.000000 0.000000 22 C -0.035305 0.372614 0.004547 0.000549 0.000000 0.000000 23 C 0.003758 -0.040543 -0.041194 0.003793 0.000000 0.000000 24 C 0.000567 0.004523 0.373855 -0.037477 0.000000 0.000000 25 C 0.005296 0.000595 -0.031868 0.370915 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.032268 -0.000062 27 C 0.000000 0.000000 0.000000 0.000000 0.364273 0.006104 28 C 0.000000 0.000000 0.000000 0.000000 -0.038082 -0.033198 29 C 0.000000 0.000000 0.000000 0.000000 0.006009 0.365810 30 C 0.000000 0.000000 0.000000 0.000000 -0.000223 -0.034646 31 C 0.000000 0.000000 0.000000 0.000000 0.005348 0.004052 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 34 H 0.000000 0.000000 -0.000001 0.001450 -0.000305 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002209 -0.000001 0.000000 -0.000007 0.000000 0.000000 37 H 0.597471 -0.005291 0.000016 -0.000153 0.000000 0.000000 38 H -0.005291 0.576221 -0.000150 0.000016 0.000000 0.000000 39 H 0.000016 -0.000150 0.574105 -0.005065 0.000000 0.000000 40 H -0.000153 0.000016 -0.005065 0.575353 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.551754 -0.000136 42 H 0.000000 0.000000 0.000000 0.000000 -0.000136 0.574521 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005928 44 H 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 0.000000 0.000000 0.000068 0.000069 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000144 -0.000642 0.000112 0.003039 -0.000257 2 F 0.000024 0.015174 0.000133 -0.000005 -0.000003 0.000040 3 F -0.000019 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003378 -0.002258 0.011712 0.000163 0.000027 5 N 0.000000 -0.032440 -0.032253 -0.000001 0.000001 0.000000 6 N 0.000000 0.003103 0.005213 0.000000 0.000000 0.000000 7 N 0.000000 0.000117 -0.000206 0.000000 0.000000 0.000000 8 N 0.000000 0.000173 0.002634 0.004434 -0.000342 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000232 0.000018 0.000000 0.000000 0.000000 11 C -0.000002 -0.000888 0.004282 0.000000 0.000000 0.000000 12 C 0.000005 0.356132 0.367504 0.000423 -0.000068 0.000068 13 C -0.000133 -0.030098 -0.033017 -0.006706 0.004351 -0.008243 14 C 0.000000 0.001249 -0.009910 -0.033335 -0.029338 -0.028501 15 C 0.000001 -0.000131 0.000055 0.383122 0.378216 0.378285 16 C 0.000000 0.000300 0.006572 -0.008572 -0.003262 0.005345 17 C 0.000000 0.000001 -0.000124 -0.000005 -0.000108 0.000001 18 C 0.000000 -0.000011 0.000562 0.000031 -0.000027 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000028 -0.000003 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.006099 -0.009061 0.005254 -0.001692 0.000072 0.008068 27 C 0.000238 -0.000153 -0.000084 0.000464 0.000016 0.000337 28 C 0.003344 0.000007 0.000001 -0.000001 0.000001 -0.000094 29 C -0.032167 -0.000014 0.000000 -0.000001 0.000000 -0.000020 30 C 0.360080 0.000172 0.000000 0.000004 0.000000 -0.000020 31 C -0.030844 0.000291 0.000122 0.000048 0.000072 0.001730 32 H 0.000000 0.000006 -0.000017 0.000000 0.000000 0.000000 33 H 0.000015 0.001157 -0.000112 0.000000 0.000000 0.000000 34 H 0.000000 0.000046 0.002607 0.000030 -0.000047 -0.000033 35 H 0.000002 0.001018 0.000188 0.005104 -0.003231 -0.003415 36 H 0.000000 0.000000 -0.000001 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 0.000068 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000069 0.000003 -0.000002 42 H -0.005928 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.574146 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.573580 -0.023817 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.023817 0.559686 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000009 0.568421 -0.028547 -0.026427 47 H 0.000000 -0.000001 -0.000003 -0.028547 0.590700 -0.028288 48 H -0.000001 -0.000006 -0.000005 -0.026427 -0.028288 0.577231 Mulliken charges: 1 1 S 0.279286 2 F -0.304280 3 F -0.299800 4 O -0.586226 5 N -0.258525 6 N -0.286928 7 N -0.485025 8 N -0.514683 9 N -0.506263 10 C 0.213219 11 C 0.278761 12 C -0.069454 13 C 0.271656 14 C -0.123263 15 C -0.308915 16 C 0.088699 17 C -0.343532 18 C 0.268614 19 C 0.248935 20 C 0.102741 21 C -0.129294 22 C -0.089097 23 C 0.099684 24 C -0.084988 25 C -0.117580 26 C -0.002608 27 C -0.158304 28 C 0.357678 29 C -0.141583 30 C -0.136607 31 C 0.307246 32 H 0.122158 33 H 0.141713 34 H 0.337127 35 H 0.126466 36 H 0.160171 37 H 0.110015 38 H 0.126964 39 H 0.128420 40 H 0.125374 41 H 0.141819 42 H 0.124600 43 H 0.125128 44 H 0.140843 45 H 0.147678 46 H 0.131288 47 H 0.116631 48 H 0.124041 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.279286 2 F -0.304280 3 F -0.299800 4 O -0.249099 5 N -0.258525 6 N -0.286928 7 N -0.485025 8 N -0.514683 9 N -0.506263 10 C 0.335378 11 C 0.420473 12 C 0.219067 13 C 0.271656 14 C 0.003203 15 C 0.063045 16 C 0.088699 17 C -0.183361 18 C 0.268614 19 C 0.248935 20 C 0.102741 21 C -0.019279 22 C 0.037867 23 C 0.099684 24 C 0.043432 25 C 0.007794 26 C -0.002608 27 C -0.016485 28 C 0.357678 29 C -0.016983 30 C -0.011479 31 C 0.307246 Electronic spatial extent (au): = 100128.4239 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6237 Y= 0.4692 Z= -2.8644 Tot= 10.0519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.4555 YY= -196.2519 ZZ= -226.2896 XY= -78.3240 XZ= -74.0660 YZ= -7.1435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5435 YY= 10.7471 ZZ= -19.2906 XY= -78.3240 XZ= -74.0660 YZ= -7.1435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -274.1730 YYY= -5074.6411 ZZZ= -3798.1419 XYY= -829.0408 XXY= -1657.5850 XXZ= -1188.6961 XZZ= -851.6365 YZZ= -1544.1970 YYZ= -1199.5756 XYZ= -453.0958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4042.9923 YYYY= -93002.2268 ZZZZ= -57533.4236 XXXY= -2013.8993 XXXZ= -2611.8197 YYYX= -9957.3741 YYYZ= -26913.4631 ZZZX= -10876.7190 ZZZY= -23583.1941 XXYY= -15939.7804 XXZZ= -10612.8581 YYZZ= -21631.7156 XXYZ= -8316.7785 YYXZ= -4107.8067 ZZXY= -4511.1445 N-N= 3.103314646883D+03 E-N=-1.040749291338D+04 KE= 1.781565475858D+03 1\1\GINC-JACEK-WORKSTATION\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1\JACOL \16-Dec-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafin e scrf(cpcm, solvent=toluene)\\gaussian input\\0,1\S,-2.9768518053,7.9 717284181,6.6969274488\F,-2.0169027655,10.8115783542,2.7837926278\F,2. 3671250474,9.3751555563,-0.1026969317\O,1.1049270256,8.4344904376,4.44 53202455\N,1.1235760702,11.2291120934,5.0903258115\N,2.1320183402,10.9 518245742,5.9620110752\N,2.7100455761,12.6715689831,4.5954959157\N,-0. 4861384355,7.3704725139,6.5014328881\N,3.7564714172,4.1784758209,12.01 8941603\C,3.052625579,11.8417421739,5.6219923948\C,1.492178982,12.2533 115489,4.2879940486\C,-0.1016313339,10.4493578468,5.0993494906\C,-0.04 59629508,9.2006481532,4.1604463257\C,-1.344572125,8.3313024373,4.37105 24789\C,-1.3595961771,7.0971728123,3.4450986175\C,-1.4660482021,7.8839 986972,5.8089113675\C,-2.1891942124,7.2680304839,8.0640447151\C,-0.867 2374323,7.0203957585,7.7873763997\C,2.9764157581,4.6633758604,11.30415 34441\C,0.1217863235,6.4240486411,8.7031777999\C,-0.1192362336,6.34575 2909,10.0864893887\C,0.8096143901,5.7684030716,10.9409037607\C,2.01422 67297,5.2587551291,10.4254933163\C,2.2700669756,5.3396218692,9.0465985 817\C,1.3319951893,5.9163441973,8.1999069891\C,0.0661332785,9.65261796 62,2.7009752984\C,1.1811725483,9.3016608515,1.9316511791\C,1.278875294 ,9.7308733256,0.6138661905\C,0.3016377379,10.5097550821,0.0073803402\C ,-0.8152263015,10.8680888699,0.7615036242\C,-0.9098871915,10.437942509 4,2.0776963703\H,4.0018169491,11.898740178,6.1369108987\H,0.8510496067 ,12.6558724286,3.5168812928\H,0.9593869279,8.0161332494,5.3159955914\H ,-2.2078958881,8.9585419983,4.1353872263\H,-2.7397640617,7.0607411477, 8.9694223996\H,-1.0327927694,6.7547903204,10.5044700095\H,0.6145138294 ,5.7161465383,12.0063014644\H,3.1992546256,4.9484483144,8.6470716558\H ,1.5284395142,5.9711246313,7.135923388\H,1.9653504954,8.6981110221,2.3 685654801\H,0.4152759925,10.8246966583,-1.0233960877\H,-1.6113945814,1 1.4737885036,0.3437793546\H,-0.9314050074,11.0978354524,4.8149848455\H ,-0.2494703325,10.1251972565,6.1298106753\H,-0.4726341735,6.4839578652 ,3.6174404124\H,-2.2478288499,6.4892913816,3.6365634028\H,-1.373672373 ,7.4019861078,2.3962331849\\Version=ES64L-G09RevD.01\HF=-1795.4348606\ RMSD=5.440e-09\RMSF=3.853e-07\Dipole=-3.7862685,0.1846044,-1.1269608\Q uadrupole=6.351902,7.9901819,-14.3420839,-58.2319818,-55.0662692,-5.31 1011\PG=C01 [X(C22H17F2N5O1S1)]\\@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 14 hours 14 minutes 14.2 seconds. File lengths (MBytes): RWF= 298 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 18:12:52 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=13,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=13,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-22909.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.9768518053,7.9717284181,6.6969274488 F,0,-2.0169027655,10.8115783542,2.7837926278 F,0,2.3671250474,9.3751555563,-0.1026969317 O,0,1.1049270256,8.4344904376,4.4453202455 N,0,1.1235760702,11.2291120934,5.0903258115 N,0,2.1320183402,10.9518245742,5.9620110752 N,0,2.7100455761,12.6715689831,4.5954959157 N,0,-0.4861384355,7.3704725139,6.5014328881 N,0,3.7564714172,4.1784758209,12.018941603 C,0,3.052625579,11.8417421739,5.6219923948 C,0,1.492178982,12.2533115489,4.2879940486 C,0,-0.1016313339,10.4493578468,5.0993494906 C,0,-0.0459629508,9.2006481532,4.1604463257 C,0,-1.344572125,8.3313024373,4.3710524789 C,0,-1.3595961771,7.0971728123,3.4450986175 C,0,-1.4660482021,7.8839986972,5.8089113675 C,0,-2.1891942124,7.2680304839,8.0640447151 C,0,-0.8672374323,7.0203957585,7.7873763997 C,0,2.9764157581,4.6633758604,11.3041534441 C,0,0.1217863235,6.4240486411,8.7031777999 C,0,-0.1192362336,6.345752909,10.0864893887 C,0,0.8096143901,5.7684030716,10.9409037607 C,0,2.0142267297,5.2587551291,10.4254933163 C,0,2.2700669756,5.3396218692,9.0465985817 C,0,1.3319951893,5.9163441973,8.1999069891 C,0,0.0661332785,9.6526179662,2.7009752984 C,0,1.1811725483,9.3016608515,1.9316511791 C,0,1.278875294,9.7308733256,0.6138661905 C,0,0.3016377379,10.5097550821,0.0073803402 C,0,-0.8152263015,10.8680888699,0.7615036242 C,0,-0.9098871915,10.4379425094,2.0776963703 H,0,4.0018169491,11.898740178,6.1369108987 H,0,0.8510496067,12.6558724286,3.5168812928 H,0,0.9593869279,8.0161332494,5.3159955914 H,0,-2.2078958881,8.9585419983,4.1353872263 H,0,-2.7397640617,7.0607411477,8.9694223996 H,0,-1.0327927694,6.7547903204,10.5044700095 H,0,0.6145138294,5.7161465383,12.0063014644 H,0,3.1992546256,4.9484483144,8.6470716558 H,0,1.5284395142,5.9711246313,7.135923388 H,0,1.9653504954,8.6981110221,2.3685654801 H,0,0.4152759925,10.8246966583,-1.0233960877 H,0,-1.6113945814,11.4737885036,0.3437793546 H,0,-0.9314050074,11.0978354524,4.8149848455 H,0,-0.2494703325,10.1251972565,6.1298106753 H,0,-0.4726341735,6.4839578652,3.6174404124 H,0,-2.2478288499,6.4892913816,3.6365634028 H,0,-1.373672373,7.4019861078,2.3962331849 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7546 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7276 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3652 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3507 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4116 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9769 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3615 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3523 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4523 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3248 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3637 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3239 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3052 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3862 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1638 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5633 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0908 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0903 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5769 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.532 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5429 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5107 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0928 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.092 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0932 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0923 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3731 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0797 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4739 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4326 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4063 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4056 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3878 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0847 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4059 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0844 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4048 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3891 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0844 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0834 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3994 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3992 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3894 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0817 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3891 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3944 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0838 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3879 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.2872 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.9081 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.4041 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.766 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.8139 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.3319 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.3384 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.6551 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.3018 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.5445 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.1522 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.6235 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.9444 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.43 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.2713 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.7191 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.2535 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.2045 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.5706 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.6616 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.9596 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.1969 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.0212 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.3191 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.8233 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.4966 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.6438 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.89 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.7793 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4855 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.7823 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.1595 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.2759 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.3382 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.6808 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.6659 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.5848 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.2315 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4274 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.4196 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.1337 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.668 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.6155 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.7006 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.9579 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.611 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.426 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.244 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.0936 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6621 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.932 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.1573 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.9019 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.9053 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.298 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.7945 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0856 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.2414 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.6728 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.949 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.7962 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2545 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.8761 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.3085 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.8139 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.534 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.6098 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.851 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9989 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7033 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.2975 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.5871 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8738 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.5391 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.1282 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.294 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5778 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.1985 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.5611 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2404 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.2656 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.4501 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.2842 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9258 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.102 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0249 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.4869 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3668 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.3067 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 70.6615 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -49.9111 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -170.0966 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.0751 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 178.7546 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.1463 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.6524 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -178.6691 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 1.8249 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -89.5186 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 147.6146 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 30.8259 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 88.8599 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -34.0069 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -150.7957 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.0174 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.5762 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.1016 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6525 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.1446 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.6294 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.4112 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8426 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.7119 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.9432 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 52.1342 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 173.2349 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -65.3797 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 174.1756 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -64.7237 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 56.6617 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -66.3065 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 54.7942 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 176.1795 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -60.2848 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 62.0977 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -179.692 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 178.7587 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -58.8588 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.3515 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 57.7819 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -179.8356 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -61.6253 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.8344 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.9827 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.4954 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.6528 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -120.8282 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 60.0236 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.6877 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.7415 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.4856 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.4966 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 54.5572 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.33 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.4999 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.4463 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.3266 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 135.0298 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -46.6753 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -101.3411 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.9539 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 17.0505 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -164.6546 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.6775 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.847 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 177.8596 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.3098 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 164.8307 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -15.3398 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -16.0423 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 163.7872 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.2201 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.8696 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.6118 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.2985 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.393 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.1575 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.4409 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.9914 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3506 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8149 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.5732 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.8911 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.928 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0898 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.461 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.3772 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.904 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.0722 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.258 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.9102 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0116 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.5599 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8194 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2711 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.2385 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6089 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0427 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.8047 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.6657 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.2305 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8434 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.0528 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) -179.9767 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0067 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.1769 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.8398 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9945 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.0357 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0222 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.981 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) -0.0132 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9592 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9714 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0826 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8729 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0251 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.1798 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.9221 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976852 7.971728 6.696927 2 9 0 -2.016903 10.811578 2.783793 3 9 0 2.367125 9.375156 -0.102697 4 8 0 1.104927 8.434490 4.445320 5 7 0 1.123576 11.229112 5.090326 6 7 0 2.132018 10.951825 5.962011 7 7 0 2.710046 12.671569 4.595496 8 7 0 -0.486138 7.370473 6.501433 9 7 0 3.756471 4.178476 12.018942 10 6 0 3.052626 11.841742 5.621992 11 6 0 1.492179 12.253312 4.287994 12 6 0 -0.101631 10.449358 5.099349 13 6 0 -0.045963 9.200648 4.160446 14 6 0 -1.344572 8.331302 4.371052 15 6 0 -1.359596 7.097173 3.445099 16 6 0 -1.466048 7.883999 5.808911 17 6 0 -2.189194 7.268030 8.064045 18 6 0 -0.867237 7.020396 7.787376 19 6 0 2.976416 4.663376 11.304153 20 6 0 0.121786 6.424049 8.703178 21 6 0 -0.119236 6.345753 10.086489 22 6 0 0.809614 5.768403 10.940904 23 6 0 2.014227 5.258755 10.425493 24 6 0 2.270067 5.339622 9.046599 25 6 0 1.331995 5.916344 8.199907 26 6 0 0.066133 9.652618 2.700975 27 6 0 1.181173 9.301661 1.931651 28 6 0 1.278875 9.730873 0.613866 29 6 0 0.301638 10.509755 0.007380 30 6 0 -0.815226 10.868089 0.761504 31 6 0 -0.909887 10.437943 2.077696 32 1 0 4.001817 11.898740 6.136911 33 1 0 0.851050 12.655872 3.516881 34 1 0 0.959387 8.016133 5.315996 35 1 0 -2.207896 8.958542 4.135387 36 1 0 -2.739764 7.060741 8.969422 37 1 0 -1.032793 6.754790 10.504470 38 1 0 0.614514 5.716147 12.006301 39 1 0 3.199255 4.948448 8.647072 40 1 0 1.528440 5.971125 7.135923 41 1 0 1.965350 8.698111 2.368565 42 1 0 0.415276 10.824697 -1.023396 43 1 0 -1.611395 11.473789 0.343779 44 1 0 -0.931405 11.097835 4.814985 45 1 0 -0.249470 10.125197 6.129811 46 1 0 -0.472634 6.483958 3.617440 47 1 0 -2.247829 6.489291 3.636563 48 1 0 -1.373672 7.401986 2.396233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929389 0.000000 3 F 8.761426 5.441951 0.000000 4 O 4.684528 4.261108 4.812739 0.000000 5 N 5.477703 3.918806 5.652526 2.868151 0.000000 6 N 5.960002 5.228220 6.270713 3.113236 1.361499 7 N 7.671070 5.393132 5.749518 4.533409 2.200551 8 N 2.569704 5.292003 7.468226 2.809132 4.412653 9 N 9.383509 12.752171 13.261594 9.083176 10.229825 10 C 7.244797 5.900571 6.271047 4.097249 2.092658 11 C 6.641321 4.081038 5.322357 3.841629 1.352253 12 C 4.117984 3.026759 5.857470 2.437874 1.452319 13 C 4.066213 2.893938 4.901820 1.411630 2.519358 14 C 2.864145 3.020462 5.905993 2.452796 3.873811 15 C 3.735606 3.829646 5.627123 2.977035 5.093706 16 C 1.754650 4.245646 7.201658 2.961813 4.290956 17 C 1.727601 6.361405 9.586224 5.030609 5.958827 18 C 2.558239 6.382057 8.846426 4.130186 5.380587 19 C 8.222720 11.633150 12.356712 8.047818 9.227869 20 C 4.002738 7.672257 9.554790 4.810176 6.094663 21 C 4.722170 8.767788 10.916904 6.138745 7.096015 22 C 6.099451 9.998064 11.721588 7.027648 8.009193 23 C 6.795093 10.270318 11.309822 6.831880 8.056205 24 C 6.322902 9.356450 10.000228 5.666350 7.186976 25 C 5.004969 8.031982 9.053624 4.526538 6.159419 26 C 5.296488 2.385181 3.637599 2.367629 3.051641 27 C 6.462642 3.637813 2.355941 2.660137 3.700758 28 C 7.629511 4.091290 1.350661 4.048568 4.723085 29 C 7.870204 3.629765 2.359167 4.964605 5.198980 30 C 6.949157 2.353056 3.619814 4.814550 4.756889 31 C 5.629552 1.365159 4.077063 3.698505 3.719793 32 H 8.027257 6.974977 6.926283 4.822290 3.134966 33 H 6.834232 3.487691 5.114972 4.329725 2.141412 34 H 4.171681 4.804671 5.761154 0.976873 3.225076 35 H 2.850716 2.301528 6.250259 3.368306 4.143199 36 H 2.459744 7.270029 10.664904 6.093959 6.880996 37 H 4.444962 8.776951 11.442803 6.641124 7.347274 38 H 6.795220 10.860131 12.770585 8.049741 8.859044 39 H 7.147557 9.796052 9.841068 5.847513 7.510367 40 H 4.949018 7.412185 8.042913 3.672449 5.656396 41 H 6.609668 4.527416 2.593636 2.263346 3.810844 42 H 8.902211 4.517782 2.599725 6.007958 6.167888 43 H 7.381828 2.560591 4.520201 5.782592 5.483579 44 H 4.183074 2.320774 6.166970 3.372937 2.077497 45 H 3.521031 3.845877 6.800977 2.744156 2.045584 46 H 4.238845 4.669907 5.501152 2.641716 5.218598 47 H 3.477775 4.411656 6.603641 3.959654 5.995473 48 H 4.625015 3.491313 4.912394 3.377614 5.304835 6 7 8 9 10 6 N 0.000000 7 N 2.271343 0.000000 8 N 4.468982 6.476867 0.000000 9 N 9.230575 11.328512 7.657120 0.000000 10 C 1.324796 1.363697 5.769620 10.007098 0.000000 11 C 2.214858 1.323894 5.714470 11.406031 2.093785 12 C 2.446599 3.619063 3.404882 10.103943 3.487295 13 C 3.325035 4.453329 3.003917 10.071577 4.325823 14 C 4.635188 5.943754 2.489703 10.087459 5.763973 15 C 5.777937 6.997092 3.190423 10.402102 6.835021 16 C 4.730864 6.467841 1.305189 8.920207 6.009749 17 C 6.054896 8.076609 2.313579 7.780585 7.372865 18 C 5.271018 7.410858 1.386160 6.881957 6.580243 19 C 8.294340 10.450273 6.510283 1.163846 9.155419 20 C 5.661783 7.912247 2.472442 5.408126 6.887302 21 C 6.579921 8.841481 3.746638 4.842785 7.758759 22 C 7.307940 9.567107 4.894334 3.517670 8.378984 23 C 7.235163 9.456365 5.109738 2.596439 8.215084 24 C 6.405510 8.588559 4.266016 3.520296 7.390392 25 C 5.568149 7.779708 2.881825 4.845957 6.687044 26 C 4.073104 4.437741 4.467289 11.419690 4.716327 27 C 4.457684 4.559584 5.233767 11.603130 4.855200 28 C 5.551687 5.152603 6.584087 12.924525 5.716930 29 C 6.245266 5.614684 7.255922 14.010659 6.392651 30 C 5.978172 5.511767 6.729666 13.870157 6.287498 31 C 4.960359 4.942906 5.399850 12.640577 5.498563 32 H 2.103185 2.154506 6.385909 9.708808 1.081367 33 H 3.243967 2.149307 6.215390 12.352844 3.152973 34 H 3.226559 5.025635 1.977797 8.214669 4.371563 35 H 5.113178 6.179354 3.329352 10.980580 6.180285 36 H 6.922378 8.961755 3.356447 7.733569 8.222836 37 H 6.947306 9.161500 4.086833 5.645181 8.149007 38 H 8.139324 10.377340 5.852504 3.498069 9.177511 39 H 6.662512 8.735055 4.904293 3.503263 7.529283 40 H 5.152645 7.262639 2.533629 5.658762 6.251342 41 H 4.244980 4.615426 4.985280 10.805784 4.652888 42 H 7.194392 6.344198 8.328701 15.014607 7.221578 43 H 6.771271 6.179532 7.484658 14.776501 7.053227 44 H 3.274378 3.973031 4.115289 11.034071 4.132452 45 H 2.526452 4.194862 2.789735 9.278627 3.756094 46 H 5.678297 7.026562 3.017201 9.684307 6.719489 47 H 6.671205 7.982520 3.476710 10.566729 7.790088 48 H 6.132372 7.020115 4.200164 11.371276 7.050466 11 12 13 14 15 11 C 0.000000 12 C 2.540232 0.000000 13 C 3.420658 1.563302 0.000000 14 C 4.841096 2.561538 1.576865 0.000000 15 C 5.952215 3.944131 2.581078 1.542949 0.000000 16 C 5.491374 2.991016 2.543156 1.510720 2.493599 17 C 7.257003 4.823710 4.854537 3.934733 4.695965 18 C 6.722792 4.423734 4.310756 3.690202 4.370777 19 C 10.442058 9.025051 8.986332 8.955027 9.299952 20 C 7.439901 5.407459 5.326730 4.955314 5.504088 21 C 8.433176 6.458440 6.578281 6.173336 6.797882 22 C 9.315640 7.540919 7.647674 7.373732 7.915693 23 C 9.320153 7.732207 7.683340 7.574849 7.967959 24 C 8.429029 6.878599 6.644246 6.623934 6.902191 25 C 7.448884 5.675998 5.385412 5.258913 5.589922 26 C 3.363903 2.532812 1.531959 2.554432 3.019391 27 C 3.789633 3.605150 2.546290 3.643029 3.688604 28 C 4.461772 4.747797 3.822900 4.791422 4.681216 29 C 4.772948 5.108270 4.368357 5.147553 5.120871 30 C 4.436113 4.416046 3.863280 4.443460 4.660239 31 C 3.735091 3.127906 2.571986 3.144259 3.637687 32 H 3.137275 4.473872 5.250775 6.665489 7.684117 33 H 1.080610 2.877588 3.627311 4.924659 5.982579 34 H 4.392532 2.663321 1.936259 2.510075 3.118081 35 H 4.956748 2.754652 2.175591 1.092838 2.158890 36 H 8.172386 5.780997 5.912869 4.970502 5.694238 37 H 8.674894 6.613034 6.870421 6.340458 7.075221 38 H 10.152689 8.403698 8.610193 8.305064 8.893736 39 H 8.676214 7.330906 6.981579 7.097493 7.242973 40 H 6.897673 5.182599 4.664979 4.633481 4.819847 41 H 4.067868 3.846617 2.740212 3.885883 3.844112 42 H 5.604599 6.155980 5.451834 6.197915 6.083753 43 H 5.079041 5.093554 4.710063 5.115207 5.369949 44 H 2.736166 1.090830 2.193570 2.832223 4.250322 45 H 3.309758 1.090315 2.185086 2.740536 4.196307 46 H 6.131523 4.249482 2.803089 2.177358 1.091987 47 H 6.901880 4.735824 3.531872 2.179071 1.093223 48 H 5.943671 4.267482 2.847884 2.182748 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.447036 0.000000 18 C 2.240247 1.373113 0.000000 19 C 7.765667 6.630691 5.718123 0.000000 20 C 3.609633 2.541934 1.473937 4.244285 0.000000 21 C 4.741073 3.037368 2.510093 3.727755 1.406333 22 C 5.999311 4.417924 3.784713 2.459281 2.431131 23 C 6.349571 5.223253 4.285542 1.432595 2.811692 24 C 5.560128 4.956731 3.775357 2.460242 2.430849 25 C 4.173436 3.774161 2.495142 3.729664 1.405578 26 C 3.890355 6.287708 5.802693 10.362285 6.815658 27 C 4.904150 7.287062 6.609816 10.610390 7.433473 28 C 6.159062 8.578943 7.963149 11.951712 8.815379 29 C 6.608863 9.034537 8.606407 12.998141 9.609487 30 C 5.899550 8.256834 8.010639 12.807126 9.148643 31 C 4.555646 6.893572 6.654464 11.557529 7.814902 32 H 6.791412 7.967806 7.087311 8.949991 7.184192 33 H 5.778678 7.677800 7.276554 11.359524 8.140339 34 H 2.478540 4.245585 3.230445 7.153141 3.835272 35 H 2.122655 4.276977 4.346355 9.834467 5.719772 36 H 3.505558 1.079724 2.214772 6.623673 2.943592 37 H 4.848824 2.748883 2.735060 4.592087 2.164970 38 H 6.887377 5.080405 4.657895 2.679537 3.413873 39 H 6.199811 5.895402 4.644179 2.681605 3.413408 40 H 3.793021 4.045266 2.695298 4.602280 2.154089 41 H 4.926790 7.193320 6.340489 9.856271 6.978352 42 H 7.672517 10.100234 9.682317 14.017482 10.679798 43 H 6.540289 8.810491 8.705953 13.695237 9.918837 44 H 3.406241 5.177435 5.046260 9.938946 6.170214 45 H 2.570216 3.958180 3.573367 8.186065 4.523113 46 H 2.783798 4.830490 4.222777 8.619514 5.120708 47 H 2.697311 4.495827 4.406513 9.456143 5.593739 48 H 3.447788 5.727749 5.428307 10.284663 6.555174 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418295 1.405873 0.000000 24 C 2.793285 2.430055 1.404758 0.000000 25 C 2.418607 2.794250 2.418904 1.389055 0.000000 26 C 8.094167 9.139820 9.097762 7.982869 6.767599 27 C 8.770966 9.684451 9.443750 8.216199 7.125598 28 C 10.156001 11.071092 10.807803 9.559107 8.491258 29 C 10.913500 11.928135 11.791651 10.597757 9.448733 30 C 10.387073 11.500743 11.526627 10.427166 9.190222 31 C 9.028395 10.164533 10.249885 9.201662 7.934252 32 H 7.963537 8.417217 8.150574 7.381550 6.868258 33 H 9.160721 10.126947 10.188191 9.280027 8.220905 34 H 5.168289 6.059234 5.901084 4.774829 3.586767 35 H 6.826770 8.099223 8.430906 7.567611 6.189194 36 H 2.937042 4.260864 5.288452 5.297793 4.298956 37 H 1.084714 2.134924 3.395392 3.877754 3.406791 38 H 2.149528 1.084374 2.160407 3.412106 3.878595 39 H 3.877727 3.412385 2.159483 1.084448 2.150218 40 H 3.400150 3.877587 3.400695 2.144641 1.083352 41 H 8.333393 9.132573 8.760459 7.481205 6.491834 42 H 11.990671 12.994848 12.830176 11.615984 10.488166 43 H 11.110521 12.276472 12.385989 11.332820 10.063174 44 H 7.143575 8.304269 8.616810 7.830262 6.590033 45 H 5.473250 6.576468 6.874553 6.144709 4.949826 46 H 6.480169 7.469223 7.350863 6.189319 4.957608 47 H 6.793604 7.951165 8.109803 7.141541 5.828166 48 H 7.863160 8.969210 8.974426 7.858597 6.573462 26 27 28 29 30 26 C 0.000000 27 C 1.399408 0.000000 28 C 2.415138 1.389362 0.000000 29 C 2.836477 2.436368 1.389055 0.000000 30 C 2.452695 2.794378 2.387534 1.394450 0.000000 31 C 1.399224 2.384323 2.726431 2.399825 1.387930 32 H 5.686855 5.690788 6.528253 7.293267 7.291169 33 H 3.209569 3.724603 4.143205 4.150213 3.683036 34 H 3.211591 3.627059 5.015220 5.901879 5.659178 35 H 2.776776 4.057089 5.015494 5.073900 4.119343 36 H 7.340594 8.362158 9.648543 10.072935 9.250388 37 H 8.396402 9.213111 10.584183 11.228061 10.577899 38 H 10.118578 10.708669 12.097396 12.924809 12.451191 39 H 8.203763 8.253483 9.544204 10.675607 10.646144 40 H 5.946469 6.188499 7.532279 8.539340 8.372948 41 H 2.151419 1.081712 2.148678 3.409573 3.875959 42 H 3.920027 3.411530 2.150089 1.083791 2.168383 43 H 3.418645 3.877874 3.385906 2.168460 1.084089 44 H 2.748231 4.000355 4.939972 4.997929 4.061649 45 H 3.475608 4.511041 5.737332 6.159201 5.448916 46 H 3.342243 3.676467 4.757279 5.462515 5.243505 47 H 4.029439 4.751231 5.664115 5.986224 5.430671 48 H 2.689099 3.217426 3.954309 4.262805 3.872734 31 32 33 34 35 31 C 0.000000 32 H 6.537277 0.000000 33 H 3.176691 4.167150 0.000000 34 H 4.454877 5.000492 4.977522 0.000000 35 H 2.847375 7.156214 4.838383 3.509081 0.000000 36 H 7.889856 8.768025 8.598235 5.286210 5.220386 37 H 9.197349 8.419209 9.337988 5.699126 6.841243 38 H 11.099385 9.173224 10.967497 7.083013 8.968301 39 H 9.496119 7.433140 9.551822 5.052105 8.103914 40 H 7.175205 6.500173 7.631656 2.796072 5.646953 41 H 3.373220 5.347116 4.268978 3.188166 4.539325 42 H 3.394468 8.080027 4.915000 6.954996 6.080840 43 H 2.138120 8.077692 4.186828 6.579303 4.588962 44 H 2.815789 5.169682 2.699944 3.650068 2.582220 45 H 4.117474 4.606403 3.800376 2.563549 3.028901 46 H 4.265677 7.462460 6.313064 2.698766 3.066426 47 H 4.451067 8.635505 6.902470 3.929118 2.519448 48 H 3.087652 7.944139 5.814513 3.787526 2.478599 36 37 38 39 40 36 H 0.000000 37 H 2.315972 0.000000 38 H 4.720355 2.459247 0.000000 39 H 6.311706 4.962159 4.307513 0.000000 40 H 4.771430 4.303620 4.961941 2.474077 0.000000 41 H 8.269849 8.885848 10.178547 7.416342 5.509541 42 H 11.134544 12.310676 13.996785 11.653273 9.558807 43 H 9.754482 11.217993 13.195436 11.604614 9.288223 44 H 6.068578 7.158391 9.114136 8.340396 6.141722 45 H 4.863728 5.577713 7.397252 6.710368 4.629206 46 H 5.840913 6.915078 8.493787 6.413871 4.080076 47 H 5.385902 6.979609 8.879374 7.559769 5.174381 48 H 6.722311 8.141165 9.957327 8.124315 5.738840 41 42 43 44 45 41 H 0.000000 42 H 4.293076 0.000000 43 H 4.959561 2.529404 0.000000 44 H 4.487186 5.997904 4.538216 0.000000 45 H 4.592273 7.218002 6.095219 1.771956 0.000000 46 H 3.522206 6.416211 6.075528 4.788784 4.429496 47 H 4.923168 6.899499 6.007719 4.935618 4.840406 48 H 3.581868 5.158406 4.566033 4.439061 4.755976 46 47 48 46 H 0.000000 47 H 1.775306 0.000000 48 H 1.773695 1.770757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275631 0.0713018 0.0647601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3146468828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22909.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3689. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2884 886. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 3689. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1104 311. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -1795.43486061 A.U. after 3 cycles NFock= 3 Conv=0.30D-09 -V/T= 2.0078 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13010887D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 4.14D+02 1.13D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 8.32D+01 1.46D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.10D+00 9.63D-02. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 6.36D-03 7.71D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.37D-05 2.08D-04. 126 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.67D-08 7.52D-06. 33 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.47D-11 2.50D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.39D-14 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 882 with 147 vectors. Isotropic polarizability for W= 0.000000 328.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93800 -24.72696 -24.71128 -19.15315 -14.42357 Alpha occ. eigenvalues -- -14.36361 -14.35650 -14.34131 -14.32478 -10.28697 Alpha occ. eigenvalues -- -10.28189 -10.27980 -10.27932 -10.25300 -10.25196 Alpha occ. eigenvalues -- -10.24240 -10.24231 -10.24060 -10.23625 -10.23112 Alpha occ. eigenvalues -- -10.23046 -10.22808 -10.22339 -10.22150 -10.22034 Alpha occ. eigenvalues -- -10.21586 -10.21573 -10.21287 -10.21212 -10.20772 Alpha occ. eigenvalues -- -10.19164 -7.99925 -5.96308 -5.95944 -5.95660 Alpha occ. eigenvalues -- -1.23404 -1.22272 -1.07632 -1.03910 -0.99010 Alpha occ. eigenvalues -- -0.91255 -0.90384 -0.88341 -0.88207 -0.84474 Alpha occ. eigenvalues -- -0.83028 -0.82195 -0.80487 -0.78234 -0.77225 Alpha occ. eigenvalues -- -0.76133 -0.74421 -0.73825 -0.67906 -0.66692 Alpha occ. eigenvalues -- -0.65259 -0.63767 -0.63348 -0.62374 -0.60991 Alpha occ. eigenvalues -- -0.59992 -0.59486 -0.56745 -0.56561 -0.54886 Alpha occ. eigenvalues -- -0.54031 -0.53807 -0.52776 -0.51856 -0.50280 Alpha occ. eigenvalues -- -0.49295 -0.48535 -0.48208 -0.47595 -0.46695 Alpha occ. eigenvalues -- -0.46578 -0.46301 -0.45509 -0.44775 -0.44431 Alpha occ. eigenvalues -- -0.44294 -0.43980 -0.43331 -0.43083 -0.42805 Alpha occ. eigenvalues -- -0.41865 -0.41457 -0.40652 -0.40486 -0.39016 Alpha occ. eigenvalues -- -0.38745 -0.38493 -0.38251 -0.37644 -0.37155 Alpha occ. eigenvalues -- -0.36529 -0.36079 -0.35464 -0.35354 -0.34628 Alpha occ. eigenvalues -- -0.33561 -0.32888 -0.30938 -0.30324 -0.29308 Alpha occ. eigenvalues -- -0.29012 -0.28654 -0.27728 -0.27702 -0.27040 Alpha occ. eigenvalues -- -0.25993 -0.24854 -0.23953 Alpha virt. eigenvalues -- -0.07120 -0.04313 -0.02812 -0.02293 -0.00840 Alpha virt. eigenvalues -- -0.00243 0.00680 0.02558 0.03066 0.05377 Alpha virt. eigenvalues -- 0.06853 0.07611 0.08881 0.09521 0.09718 Alpha virt. eigenvalues -- 0.10819 0.11385 0.12141 0.12514 0.13009 Alpha virt. eigenvalues -- 0.13963 0.14041 0.14535 0.14808 0.15608 Alpha virt. eigenvalues -- 0.15938 0.16168 0.16651 0.16772 0.17023 Alpha virt. eigenvalues -- 0.17331 0.18287 0.18639 0.19503 0.20183 Alpha virt. eigenvalues -- 0.21338 0.21763 0.22121 0.22466 0.23557 Alpha virt. eigenvalues -- 0.24366 0.24857 0.25420 0.25926 0.26683 Alpha virt. eigenvalues -- 0.27733 0.28950 0.29208 0.30385 0.31055 Alpha virt. eigenvalues -- 0.31641 0.32310 0.32850 0.33690 0.35107 Alpha virt. eigenvalues -- 0.35647 0.37166 0.37740 0.38857 0.39486 Alpha virt. eigenvalues -- 0.41971 0.42166 0.43057 0.45768 0.46544 Alpha virt. eigenvalues -- 0.47533 0.48106 0.48737 0.49424 0.50024 Alpha virt. eigenvalues -- 0.50533 0.51381 0.51786 0.52071 0.52521 Alpha virt. eigenvalues -- 0.53369 0.53544 0.53739 0.54568 0.54823 Alpha virt. eigenvalues -- 0.55244 0.55859 0.56271 0.56757 0.57148 Alpha virt. eigenvalues -- 0.57291 0.57698 0.57831 0.58386 0.58614 Alpha virt. eigenvalues -- 0.59100 0.59427 0.59609 0.60652 0.61021 Alpha virt. eigenvalues -- 0.62118 0.62210 0.63488 0.63900 0.64258 Alpha virt. eigenvalues -- 0.64571 0.65190 0.65690 0.66408 0.66744 Alpha virt. eigenvalues -- 0.68543 0.69095 0.69435 0.70114 0.71253 Alpha virt. eigenvalues -- 0.71619 0.72292 0.72833 0.73876 0.75361 Alpha virt. eigenvalues -- 0.75542 0.76018 0.76863 0.77021 0.77424 Alpha virt. eigenvalues -- 0.77939 0.78188 0.78833 0.79303 0.80291 Alpha virt. eigenvalues -- 0.80349 0.80760 0.81110 0.81603 0.82362 Alpha virt. eigenvalues -- 0.82732 0.83142 0.83589 0.83958 0.84794 Alpha virt. eigenvalues -- 0.85145 0.85988 0.86428 0.86752 0.87118 Alpha virt. eigenvalues -- 0.87420 0.87871 0.88540 0.89217 0.90362 Alpha virt. eigenvalues -- 0.90950 0.91011 0.92336 0.92851 0.93116 Alpha virt. eigenvalues -- 0.94102 0.94865 0.95215 0.96517 0.96905 Alpha virt. eigenvalues -- 0.98621 0.98880 0.99965 1.00538 1.01029 Alpha virt. eigenvalues -- 1.01571 1.03454 1.05390 1.07461 1.08483 Alpha virt. eigenvalues -- 1.09214 1.09581 1.10090 1.10591 1.11799 Alpha virt. eigenvalues -- 1.12566 1.13578 1.15242 1.16053 1.16460 Alpha virt. eigenvalues -- 1.18038 1.18883 1.19417 1.19637 1.21184 Alpha virt. eigenvalues -- 1.21726 1.22384 1.23573 1.25774 1.26440 Alpha virt. eigenvalues -- 1.26863 1.27493 1.28028 1.29602 1.30894 Alpha virt. eigenvalues -- 1.32152 1.33148 1.33584 1.34461 1.35158 Alpha virt. eigenvalues -- 1.35625 1.36310 1.36659 1.37195 1.37493 Alpha virt. eigenvalues -- 1.37655 1.38557 1.39425 1.39693 1.41603 Alpha virt. eigenvalues -- 1.42364 1.42574 1.43203 1.44641 1.45621 Alpha virt. eigenvalues -- 1.46205 1.47403 1.48230 1.49444 1.49855 Alpha virt. eigenvalues -- 1.50307 1.51263 1.52472 1.52585 1.53574 Alpha virt. eigenvalues -- 1.54791 1.56006 1.58295 1.59241 1.61705 Alpha virt. eigenvalues -- 1.62555 1.65096 1.65481 1.67239 1.68420 Alpha virt. eigenvalues -- 1.69160 1.72028 1.73908 1.74106 1.74842 Alpha virt. eigenvalues -- 1.75740 1.76335 1.76750 1.77833 1.78632 Alpha virt. eigenvalues -- 1.79314 1.79578 1.80878 1.81258 1.81856 Alpha virt. eigenvalues -- 1.82187 1.83252 1.83409 1.84772 1.85363 Alpha virt. eigenvalues -- 1.85783 1.87060 1.87660 1.88474 1.89539 Alpha virt. eigenvalues -- 1.90500 1.90893 1.91927 1.92298 1.92554 Alpha virt. eigenvalues -- 1.92835 1.93288 1.93548 1.94131 1.95290 Alpha virt. eigenvalues -- 1.95576 1.95907 1.96293 1.97008 1.97411 Alpha virt. eigenvalues -- 1.99101 1.99947 2.01530 2.01796 2.03795 Alpha virt. eigenvalues -- 2.04048 2.05120 2.05608 2.05925 2.06790 Alpha virt. eigenvalues -- 2.08105 2.08559 2.09325 2.10083 2.10296 Alpha virt. eigenvalues -- 2.10653 2.12334 2.13320 2.13799 2.15306 Alpha virt. eigenvalues -- 2.15558 2.17122 2.19729 2.20959 2.21522 Alpha virt. eigenvalues -- 2.22056 2.23052 2.23418 2.25172 2.25431 Alpha virt. eigenvalues -- 2.26281 2.27291 2.27878 2.28336 2.28963 Alpha virt. eigenvalues -- 2.29460 2.31118 2.31183 2.31451 2.32232 Alpha virt. eigenvalues -- 2.33751 2.34042 2.34911 2.35265 2.35924 Alpha virt. eigenvalues -- 2.38114 2.38436 2.39224 2.39385 2.39841 Alpha virt. eigenvalues -- 2.40166 2.42117 2.43048 2.43802 2.44836 Alpha virt. eigenvalues -- 2.46232 2.47533 2.47972 2.48710 2.49058 Alpha virt. eigenvalues -- 2.49669 2.50351 2.50915 2.52188 2.52959 Alpha virt. eigenvalues -- 2.54544 2.55822 2.56640 2.56834 2.57925 Alpha virt. eigenvalues -- 2.58148 2.58906 2.60798 2.61312 2.62384 Alpha virt. eigenvalues -- 2.62755 2.63448 2.63834 2.64569 2.64867 Alpha virt. eigenvalues -- 2.65312 2.67497 2.67676 2.68895 2.69447 Alpha virt. eigenvalues -- 2.70445 2.71799 2.73277 2.74266 2.74472 Alpha virt. eigenvalues -- 2.76269 2.77044 2.78540 2.80065 2.81292 Alpha virt. eigenvalues -- 2.81998 2.82943 2.83293 2.85263 2.86871 Alpha virt. eigenvalues -- 2.88220 2.89671 2.90268 2.92051 2.92910 Alpha virt. eigenvalues -- 2.94961 2.95803 3.00662 3.02118 3.04234 Alpha virt. eigenvalues -- 3.04385 3.05174 3.06561 3.07406 3.11161 Alpha virt. eigenvalues -- 3.12581 3.16115 3.16960 3.18165 3.20142 Alpha virt. eigenvalues -- 3.21583 3.23971 3.25285 3.28040 3.32040 Alpha virt. eigenvalues -- 3.34677 3.34976 3.37132 3.38237 3.44180 Alpha virt. eigenvalues -- 3.45488 3.46573 3.47416 3.48367 3.49854 Alpha virt. eigenvalues -- 3.50769 3.55861 3.57337 3.75896 3.77464 Alpha virt. eigenvalues -- 3.81758 3.93314 4.01776 4.03918 4.04079 Alpha virt. eigenvalues -- 4.07486 4.09287 4.10648 4.12866 4.13546 Alpha virt. eigenvalues -- 4.16789 4.19811 4.22225 4.24349 4.29109 Alpha virt. eigenvalues -- 4.31927 4.36118 4.37935 4.40848 4.42116 Alpha virt. eigenvalues -- 4.43106 4.45282 4.50343 4.61535 4.62327 Alpha virt. eigenvalues -- 4.65669 4.73213 4.83304 4.88877 5.25659 Alpha virt. eigenvalues -- 5.70106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.352899 -0.000064 0.000000 -0.000405 -0.000007 -0.000002 2 F -0.000064 9.104138 0.000000 0.000017 -0.000040 -0.000001 3 F 0.000000 0.000000 9.086760 0.000000 0.000000 0.000000 4 O -0.000405 0.000017 0.000000 8.223494 -0.002295 0.003132 5 N -0.000007 -0.000040 0.000000 -0.002295 6.679713 0.284822 6 N -0.000002 -0.000001 0.000000 0.003132 0.284822 6.790970 7 N 0.000000 0.000000 0.000000 -0.000033 -0.075495 -0.063760 8 N -0.080969 0.000000 0.000000 -0.015676 -0.000011 -0.000031 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000268 -0.108975 0.462690 11 C 0.000000 -0.000027 0.000000 0.000452 0.377855 -0.102373 12 C 0.001323 -0.006754 0.000000 -0.056612 0.256828 -0.050399 13 C 0.001179 0.001512 -0.000028 0.229082 -0.048990 -0.002181 14 C -0.055222 -0.007305 0.000000 -0.042915 0.003457 0.000013 15 C 0.000613 -0.000119 0.000000 -0.005778 -0.000078 0.000000 16 C 0.297592 0.000257 0.000000 -0.009837 0.000107 -0.000041 17 C 0.304374 0.000000 0.000000 -0.000035 0.000000 0.000001 18 C -0.075382 0.000000 0.000000 0.000424 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004079 0.000000 0.000000 0.000079 0.000000 -0.000003 21 C 0.000280 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 0.000046 0.000000 0.000000 -0.000101 0.000000 0.000002 26 C -0.000199 -0.059898 0.003459 -0.046317 -0.003081 -0.000084 27 C 0.000003 0.002806 -0.038553 -0.007632 0.000944 0.000030 28 C 0.000000 -0.000047 0.290415 0.000743 -0.000014 0.000001 29 C 0.000000 0.002817 -0.043588 -0.000005 0.000011 0.000000 30 C -0.000001 -0.042679 0.003246 -0.000062 -0.000007 0.000001 31 C -0.000027 0.277816 0.000112 0.002940 -0.001083 -0.000014 32 H 0.000000 0.000000 0.000000 0.000002 0.005676 -0.050314 33 H 0.000000 -0.000007 0.000000 0.000016 -0.045529 0.003725 34 H 0.001113 0.000001 0.000000 0.280170 -0.000573 0.002428 35 H -0.001963 0.016530 0.000000 0.003539 0.000015 -0.000002 36 H -0.030962 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000052 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 0.000053 0.000000 0.000000 0.000090 0.000000 -0.000003 41 H 0.000000 -0.000015 -0.000901 0.016459 -0.000032 0.000009 42 H 0.000000 -0.000020 -0.001102 0.000000 0.000000 0.000000 43 H 0.000000 0.000024 -0.000019 0.000000 0.000000 0.000000 44 H 0.000144 0.015174 0.000000 0.003378 -0.032440 0.003103 45 H -0.000642 0.000133 0.000000 -0.002258 -0.032253 0.005213 46 H 0.000112 -0.000005 0.000000 0.011712 -0.000001 0.000000 47 H 0.003039 -0.000003 0.000000 0.000163 0.000001 0.000000 48 H -0.000257 0.000040 0.000000 0.000027 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.080969 0.000000 0.000000 0.000000 0.001323 2 F 0.000000 0.000000 0.000000 0.000000 -0.000027 -0.006754 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000033 -0.015676 0.000000 0.000268 0.000452 -0.056612 5 N -0.075495 -0.000011 0.000000 -0.108975 0.377855 0.256828 6 N -0.063760 -0.000031 0.000000 0.462690 -0.102373 -0.050399 7 N 6.735009 0.000000 0.000000 0.450491 0.508384 0.005744 8 N 0.000000 6.961646 0.000000 0.000000 -0.000002 -0.005111 9 N 0.000000 0.000000 6.715923 0.000000 0.000000 0.000000 10 C 0.450491 0.000000 0.000000 4.685327 -0.114918 0.008188 11 C 0.508384 -0.000002 0.000000 -0.114918 4.693559 -0.036928 12 C 0.005744 -0.005111 0.000000 0.008188 -0.036928 5.031773 13 C -0.000005 -0.003115 0.000000 0.000275 -0.003645 0.328384 14 C 0.000000 -0.056977 0.000000 0.000005 0.000095 -0.062115 15 C 0.000000 -0.005365 0.000000 0.000000 0.000000 0.004720 16 C 0.000000 0.402570 0.000000 0.000001 -0.000009 -0.007706 17 C 0.000000 -0.098279 0.000000 0.000000 0.000000 -0.000067 18 C 0.000000 0.400356 0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 0.000000 0.889542 0.000000 0.000000 0.000000 20 C 0.000000 -0.061136 0.000013 0.000000 0.000000 0.000021 21 C 0.000000 0.004746 -0.000091 0.000000 0.000000 0.000000 22 C 0.000000 -0.000115 -0.000129 0.000000 0.000000 0.000000 23 C 0.000000 -0.000011 -0.099943 0.000000 0.000000 0.000000 24 C 0.000000 0.000618 -0.000087 0.000000 0.000000 0.000000 25 C 0.000000 -0.007669 -0.000090 0.000000 0.000000 -0.000003 26 C -0.000214 0.000043 0.000000 -0.000032 0.003931 -0.063478 27 C -0.000157 -0.000005 0.000000 0.000061 0.001864 0.000670 28 C -0.000015 0.000000 0.000000 0.000002 -0.000001 -0.000019 29 C -0.000001 0.000000 0.000000 0.000000 -0.000060 0.000002 30 C 0.000004 0.000000 0.000000 -0.000001 -0.000332 -0.000097 31 C 0.000036 0.000005 0.000000 0.000001 -0.000042 -0.001256 32 H -0.043461 0.000000 0.000000 0.398053 0.006179 -0.000151 33 H -0.031421 0.000000 0.000000 0.005515 0.383855 0.002113 34 H 0.000004 0.052383 0.000000 0.000018 0.000045 -0.002484 35 H 0.000000 0.004250 0.000000 0.000000 -0.000002 -0.001691 36 H 0.000000 0.004558 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000003 -0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000001 0.000575 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000548 0.000000 0.000000 0.000000 40 H 0.000000 0.010936 0.000000 0.000000 0.000000 0.000005 41 H 0.000003 0.000002 0.000000 0.000027 -0.000030 0.000502 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000005 44 H 0.000117 0.000173 0.000000 -0.000232 -0.000888 0.356132 45 H -0.000206 0.002634 0.000000 0.000018 0.004282 0.367504 46 H 0.000000 0.004434 0.000000 0.000000 0.000000 0.000423 47 H 0.000000 -0.000342 0.000000 0.000000 0.000000 -0.000068 48 H 0.000000 0.000138 0.000000 0.000000 0.000000 0.000068 13 14 15 16 17 18 1 S 0.001179 -0.055222 0.000613 0.297592 0.304374 -0.075382 2 F 0.001512 -0.007305 -0.000119 0.000257 0.000000 0.000000 3 F -0.000028 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.229082 -0.042915 -0.005778 -0.009837 -0.000035 0.000424 5 N -0.048990 0.003457 -0.000078 0.000107 0.000000 -0.000001 6 N -0.002181 0.000013 0.000000 -0.000041 0.000001 -0.000003 7 N -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 8 N -0.003115 -0.056977 -0.005365 0.402570 -0.098279 0.400356 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000275 0.000005 0.000000 0.000001 0.000000 0.000000 11 C -0.003645 0.000095 0.000000 -0.000009 0.000000 0.000000 12 C 0.328384 -0.062115 0.004720 -0.007706 -0.000067 -0.000011 13 C 4.902909 0.322390 -0.036405 -0.026340 -0.000043 0.000318 14 C 0.322390 5.142371 0.355423 0.317079 0.002402 0.004703 15 C -0.036405 0.355423 4.954023 -0.052089 -0.000016 0.000062 16 C -0.026340 0.317079 -0.052089 5.126102 -0.063214 -0.051387 17 C -0.000043 0.002402 -0.000016 -0.063214 5.406111 0.507393 18 C 0.000318 0.004703 0.000062 -0.051387 0.507393 4.716841 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 20 C -0.000021 -0.000136 0.000007 0.012049 -0.071597 0.331331 21 C 0.000000 0.000002 0.000000 -0.000081 -0.019277 -0.045549 22 C 0.000000 0.000000 0.000000 0.000002 0.000173 0.006466 23 C 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000602 24 C 0.000000 0.000000 0.000000 -0.000019 -0.000200 0.006659 25 C 0.000006 -0.000021 -0.000003 -0.000132 0.010648 -0.041414 26 C 0.289305 -0.045522 -0.009903 0.005358 0.000000 0.000005 27 C -0.036016 0.000508 0.001172 -0.000095 0.000000 0.000000 28 C 0.005256 -0.000022 0.000006 0.000001 0.000000 0.000000 29 C -0.000170 0.000017 0.000011 0.000000 0.000000 0.000000 30 C 0.006631 -0.000139 -0.000113 -0.000001 0.000000 0.000000 31 C -0.057170 -0.004014 -0.002333 0.000192 0.000000 0.000000 32 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000202 0.000007 0.000000 0.000000 0.000000 0.000000 34 H -0.028149 -0.008395 0.000447 -0.006167 0.000423 0.000242 35 H -0.027871 0.357027 -0.034955 -0.035049 0.000028 0.000029 36 H 0.000001 -0.000044 0.000001 0.002010 0.359282 -0.006225 37 H 0.000000 0.000000 0.000000 -0.000005 0.005291 -0.011757 38 H 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000179 39 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000171 40 H -0.000027 -0.000007 0.000001 -0.000226 0.000366 -0.012521 41 H -0.014690 0.000433 0.000040 -0.000007 0.000000 0.000000 42 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000133 0.000000 0.000001 0.000000 0.000000 0.000000 44 H -0.030098 0.001249 -0.000131 0.000300 0.000001 -0.000011 45 H -0.033017 -0.009910 0.000055 0.006572 -0.000124 0.000562 46 H -0.006706 -0.033335 0.383122 -0.008572 -0.000005 0.000031 47 H 0.004351 -0.029338 0.378216 -0.003262 -0.000108 -0.000027 48 H -0.008243 -0.028501 0.378285 0.005345 0.000001 0.000000 19 20 21 22 23 24 1 S 0.000000 0.004079 0.000280 0.000001 -0.000001 0.000017 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000079 0.000000 0.000000 0.000000 -0.000001 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 N 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.061136 0.004746 -0.000115 -0.000011 0.000618 9 N 0.889542 0.000013 -0.000091 -0.000129 -0.099943 -0.000087 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000021 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 -0.000021 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.000136 0.000002 0.000000 0.000000 0.000000 15 C 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.012049 -0.000081 0.000002 0.000001 -0.000019 17 C 0.000000 -0.071597 -0.019277 0.000173 -0.000001 -0.000200 18 C -0.000001 0.331331 -0.045549 0.006466 0.000602 0.006659 19 C 4.732049 0.001120 0.005269 -0.041730 0.215372 -0.041735 20 C 0.001120 4.812116 0.528122 -0.022869 -0.023821 -0.023159 21 C 0.005269 0.528122 4.961848 0.495873 -0.032811 -0.049513 22 C -0.041730 -0.022869 0.495873 4.856345 0.529840 -0.029098 23 C 0.215372 -0.023821 -0.032811 0.529840 4.888843 0.527144 24 C -0.041735 -0.023159 -0.049513 -0.029098 0.527144 4.875641 25 C 0.004965 0.487547 -0.061384 -0.048125 -0.030710 0.477228 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 -0.000836 -0.000006 0.000000 0.000000 0.000025 35 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.006383 0.002785 0.000059 0.000000 0.000001 37 H -0.000226 -0.037039 0.365202 -0.035305 0.003758 0.000567 38 H -0.006610 0.003120 -0.031858 0.372614 -0.040543 0.004523 39 H -0.006737 0.003123 0.000570 0.004547 -0.041194 0.373855 40 H -0.000207 -0.038441 0.005168 0.000549 0.003793 -0.037477 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 -0.000028 -0.000001 0.000000 0.000000 0.000000 46 H 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 S 0.000046 -0.000199 0.000003 0.000000 0.000000 -0.000001 2 F 0.000000 -0.059898 0.002806 -0.000047 0.002817 -0.042679 3 F 0.000000 0.003459 -0.038553 0.290415 -0.043588 0.003246 4 O -0.000101 -0.046317 -0.007632 0.000743 -0.000005 -0.000062 5 N 0.000000 -0.003081 0.000944 -0.000014 0.000011 -0.000007 6 N 0.000002 -0.000084 0.000030 0.000001 0.000000 0.000001 7 N 0.000000 -0.000214 -0.000157 -0.000015 -0.000001 0.000004 8 N -0.007669 0.000043 -0.000005 0.000000 0.000000 0.000000 9 N -0.000090 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000032 0.000061 0.000002 0.000000 -0.000001 11 C 0.000000 0.003931 0.001864 -0.000001 -0.000060 -0.000332 12 C -0.000003 -0.063478 0.000670 -0.000019 0.000002 -0.000097 13 C 0.000006 0.289305 -0.036016 0.005256 -0.000170 0.006631 14 C -0.000021 -0.045522 0.000508 -0.000022 0.000017 -0.000139 15 C -0.000003 -0.009903 0.001172 0.000006 0.000011 -0.000113 16 C -0.000132 0.005358 -0.000095 0.000001 0.000000 -0.000001 17 C 0.010648 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.041414 0.000005 0.000000 0.000000 0.000000 0.000000 19 C 0.004965 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.487547 0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.061384 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.048125 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.030710 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.477228 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.981692 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 5.221213 0.423322 0.000288 -0.025262 -0.064094 27 C 0.000000 0.423322 5.143372 0.437827 -0.077854 -0.037073 28 C 0.000000 0.000288 0.437827 4.541018 0.485449 -0.005113 29 C 0.000000 -0.025262 -0.077854 0.485449 5.049029 0.433186 30 C 0.000000 -0.064094 -0.037073 -0.005113 0.433186 5.014152 31 C 0.000000 0.400260 -0.027598 -0.045393 -0.021662 0.502567 32 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000487 -0.000351 -0.000040 0.000062 0.000923 34 H 0.000357 0.006074 0.000147 -0.000007 0.000000 0.000003 35 H 0.000000 -0.009463 -0.000284 0.000010 -0.000017 0.000239 36 H -0.000187 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.005296 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000595 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.031868 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.370915 -0.000001 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 -0.032268 0.364273 -0.038082 0.006009 -0.000223 42 H 0.000000 -0.000062 0.006104 -0.033198 0.365810 -0.034646 43 H 0.000000 0.006099 0.000238 0.003344 -0.032167 0.360080 44 H 0.000000 -0.009061 -0.000153 0.000007 -0.000014 0.000172 45 H -0.000001 0.005254 -0.000084 0.000001 0.000000 0.000000 46 H -0.000009 -0.001692 0.000464 -0.000001 -0.000001 0.000004 47 H 0.000000 0.000072 0.000016 0.000001 0.000000 0.000000 48 H 0.000000 0.008068 0.000337 -0.000094 -0.000020 -0.000020 31 32 33 34 35 36 1 S -0.000027 0.000000 0.000000 0.001113 -0.001963 -0.030962 2 F 0.277816 0.000000 -0.000007 0.000001 0.016530 0.000000 3 F 0.000112 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.002940 0.000002 0.000016 0.280170 0.003539 0.000000 5 N -0.001083 0.005676 -0.045529 -0.000573 0.000015 0.000000 6 N -0.000014 -0.050314 0.003725 0.002428 -0.000002 0.000000 7 N 0.000036 -0.043461 -0.031421 0.000004 0.000000 0.000000 8 N 0.000005 0.000000 0.000000 0.052383 0.004250 0.004558 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000001 0.398053 0.005515 0.000018 0.000000 0.000000 11 C -0.000042 0.006179 0.383855 0.000045 -0.000002 0.000000 12 C -0.001256 -0.000151 0.002113 -0.002484 -0.001691 0.000000 13 C -0.057170 0.000002 -0.000202 -0.028149 -0.027871 0.000001 14 C -0.004014 0.000000 0.000007 -0.008395 0.357027 -0.000044 15 C -0.002333 0.000000 0.000000 0.000447 -0.034955 0.000001 16 C 0.000192 0.000000 0.000000 -0.006167 -0.035049 0.002010 17 C 0.000000 0.000000 0.000000 0.000423 0.000028 0.359282 18 C 0.000000 0.000000 0.000000 0.000242 0.000029 -0.006225 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 -0.000836 0.000003 -0.006383 21 C 0.000000 0.000000 0.000000 -0.000006 0.000000 0.002785 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000059 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000025 0.000000 0.000001 25 C 0.000000 0.000000 0.000000 0.000357 0.000000 -0.000187 26 C 0.400260 0.000000 0.000487 0.006074 -0.009463 0.000000 27 C -0.027598 0.000001 -0.000351 0.000147 -0.000284 0.000000 28 C -0.045393 0.000000 -0.000040 -0.000007 0.000010 0.000000 29 C -0.021662 0.000000 0.000062 0.000000 -0.000017 0.000000 30 C 0.502567 0.000000 0.000923 0.000003 0.000239 0.000000 31 C 4.684594 0.000000 0.002069 -0.000120 0.002060 0.000000 32 H 0.000000 0.562015 -0.000149 0.000000 0.000000 0.000000 33 H 0.002069 -0.000149 0.536157 -0.000003 -0.000001 0.000000 34 H -0.000120 0.000000 -0.000003 0.361989 -0.000001 -0.000003 35 H 0.002060 0.000000 -0.000001 -0.000001 0.601467 -0.000003 36 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 0.512739 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002209 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 39 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.001450 0.000000 -0.000007 41 H 0.005348 0.000000 0.000001 -0.000305 -0.000025 0.000000 42 H 0.004052 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.030844 0.000000 0.000015 0.000000 0.000002 0.000000 44 H 0.000291 0.000006 0.001157 0.000046 0.001018 0.000000 45 H 0.000122 -0.000017 -0.000112 0.002607 0.000188 -0.000001 46 H 0.000048 0.000000 0.000000 0.000030 0.005104 0.000000 47 H 0.000072 0.000000 0.000000 -0.000047 -0.003231 0.000000 48 H 0.001730 0.000000 0.000000 -0.000033 -0.003415 0.000000 37 38 39 40 41 42 1 S -0.000052 0.000000 0.000000 0.000053 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 -0.000015 -0.000020 3 F 0.000000 0.000000 0.000000 0.000000 -0.000901 -0.001102 4 O 0.000000 0.000000 0.000000 0.000090 0.016459 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000032 0.000000 6 N 0.000000 0.000000 0.000000 -0.000003 0.000009 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 8 N 0.000003 0.000001 0.000000 0.010936 0.000002 0.000000 9 N -0.000001 0.000575 0.000548 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000027 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000030 0.000000 12 C 0.000000 0.000000 0.000000 0.000005 0.000502 0.000000 13 C 0.000000 0.000000 0.000000 -0.000027 -0.014690 0.000006 14 C 0.000000 0.000000 0.000000 -0.000007 0.000433 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000040 0.000000 16 C -0.000005 0.000000 0.000000 -0.000226 -0.000007 0.000000 17 C 0.005291 0.000004 0.000002 0.000366 0.000000 0.000000 18 C -0.011757 -0.000179 -0.000171 -0.012521 0.000000 0.000000 19 C -0.000226 -0.006610 -0.006737 -0.000207 0.000000 0.000000 20 C -0.037039 0.003120 0.003123 -0.038441 0.000000 0.000000 21 C 0.365202 -0.031858 0.000570 0.005168 0.000000 0.000000 22 C -0.035305 0.372614 0.004547 0.000549 0.000000 0.000000 23 C 0.003758 -0.040543 -0.041194 0.003793 0.000000 0.000000 24 C 0.000567 0.004523 0.373855 -0.037477 0.000000 0.000000 25 C 0.005296 0.000595 -0.031868 0.370915 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.032268 -0.000062 27 C 0.000000 0.000000 0.000000 0.000000 0.364273 0.006104 28 C 0.000000 0.000000 0.000000 0.000000 -0.038082 -0.033198 29 C 0.000000 0.000000 0.000000 0.000000 0.006009 0.365810 30 C 0.000000 0.000000 0.000000 0.000000 -0.000223 -0.034646 31 C 0.000000 0.000000 0.000000 0.000000 0.005348 0.004052 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 34 H 0.000000 0.000000 -0.000001 0.001450 -0.000305 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002209 -0.000001 0.000000 -0.000007 0.000000 0.000000 37 H 0.597471 -0.005291 0.000016 -0.000153 0.000000 0.000000 38 H -0.005291 0.576221 -0.000150 0.000016 0.000000 0.000000 39 H 0.000016 -0.000150 0.574105 -0.005065 0.000000 0.000000 40 H -0.000153 0.000016 -0.005065 0.575353 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.551754 -0.000136 42 H 0.000000 0.000000 0.000000 0.000000 -0.000136 0.574521 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005928 44 H 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 0.000000 0.000000 0.000068 0.000069 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000144 -0.000642 0.000112 0.003039 -0.000257 2 F 0.000024 0.015174 0.000133 -0.000005 -0.000003 0.000040 3 F -0.000019 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003378 -0.002258 0.011712 0.000163 0.000027 5 N 0.000000 -0.032440 -0.032253 -0.000001 0.000001 0.000000 6 N 0.000000 0.003103 0.005213 0.000000 0.000000 0.000000 7 N 0.000000 0.000117 -0.000206 0.000000 0.000000 0.000000 8 N 0.000000 0.000173 0.002634 0.004434 -0.000342 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000232 0.000018 0.000000 0.000000 0.000000 11 C -0.000002 -0.000888 0.004282 0.000000 0.000000 0.000000 12 C 0.000005 0.356132 0.367504 0.000423 -0.000068 0.000068 13 C -0.000133 -0.030098 -0.033017 -0.006706 0.004351 -0.008243 14 C 0.000000 0.001249 -0.009910 -0.033335 -0.029338 -0.028501 15 C 0.000001 -0.000131 0.000055 0.383122 0.378216 0.378285 16 C 0.000000 0.000300 0.006572 -0.008572 -0.003262 0.005345 17 C 0.000000 0.000001 -0.000124 -0.000005 -0.000108 0.000001 18 C 0.000000 -0.000011 0.000562 0.000031 -0.000027 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000028 -0.000003 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.006099 -0.009061 0.005254 -0.001692 0.000072 0.008068 27 C 0.000238 -0.000153 -0.000084 0.000464 0.000016 0.000337 28 C 0.003344 0.000007 0.000001 -0.000001 0.000001 -0.000094 29 C -0.032167 -0.000014 0.000000 -0.000001 0.000000 -0.000020 30 C 0.360080 0.000172 0.000000 0.000004 0.000000 -0.000020 31 C -0.030844 0.000291 0.000122 0.000048 0.000072 0.001730 32 H 0.000000 0.000006 -0.000017 0.000000 0.000000 0.000000 33 H 0.000015 0.001157 -0.000112 0.000000 0.000000 0.000000 34 H 0.000000 0.000046 0.002607 0.000030 -0.000047 -0.000033 35 H 0.000002 0.001018 0.000188 0.005104 -0.003231 -0.003415 36 H 0.000000 0.000000 -0.000001 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 0.000068 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000069 0.000003 -0.000002 42 H -0.005928 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.574146 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.573580 -0.023817 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.023817 0.559686 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000009 0.568421 -0.028547 -0.026427 47 H 0.000000 -0.000001 -0.000003 -0.028547 0.590700 -0.028288 48 H -0.000001 -0.000006 -0.000005 -0.026427 -0.028288 0.577231 Mulliken charges: 1 1 S 0.279286 2 F -0.304280 3 F -0.299800 4 O -0.586226 5 N -0.258525 6 N -0.286928 7 N -0.485025 8 N -0.514682 9 N -0.506259 10 C 0.213219 11 C 0.278761 12 C -0.069455 13 C 0.271656 14 C -0.123263 15 C -0.308915 16 C 0.088698 17 C -0.343532 18 C 0.268614 19 C 0.248931 20 C 0.102741 21 C -0.129294 22 C -0.089097 23 C 0.099683 24 C -0.084989 25 C -0.117579 26 C -0.002608 27 C -0.158304 28 C 0.357678 29 C -0.141583 30 C -0.136607 31 C 0.307246 32 H 0.122158 33 H 0.141712 34 H 0.337127 35 H 0.126466 36 H 0.160171 37 H 0.110015 38 H 0.126964 39 H 0.128420 40 H 0.125374 41 H 0.141819 42 H 0.124600 43 H 0.125128 44 H 0.140843 45 H 0.147679 46 H 0.131288 47 H 0.116631 48 H 0.124041 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.279286 2 F -0.304280 3 F -0.299800 4 O -0.249099 5 N -0.258525 6 N -0.286928 7 N -0.485025 8 N -0.514682 9 N -0.506259 10 C 0.335377 11 C 0.420474 12 C 0.219067 13 C 0.271656 14 C 0.003203 15 C 0.063045 16 C 0.088698 17 C -0.183361 18 C 0.268614 19 C 0.248931 20 C 0.102741 21 C -0.019279 22 C 0.037867 23 C 0.099683 24 C 0.043431 25 C 0.007795 26 C -0.002608 27 C -0.016485 28 C 0.357678 29 C -0.016983 30 C -0.011479 31 C 0.307246 APT charges: 1 1 S -0.176431 2 F -0.575196 3 F -0.598923 4 O -0.811252 5 N -0.311664 6 N -0.276709 7 N -0.571029 8 N -0.664359 9 N -0.506286 10 C 0.266657 11 C 0.361458 12 C 0.289498 13 C 0.594786 14 C 0.002215 15 C 0.004757 16 C 0.446068 17 C -0.058027 18 C 0.164197 19 C 0.384096 20 C 0.282711 21 C -0.167998 22 C 0.058341 23 C -0.091167 24 C 0.081418 25 C -0.176241 26 C -0.030938 27 C -0.135537 28 C 0.624974 29 C -0.084135 30 C -0.033796 31 C 0.452973 32 H 0.057842 33 H 0.087745 34 H 0.480342 35 H 0.015583 36 H 0.108843 37 H 0.047752 38 H 0.050487 39 H 0.052501 40 H 0.076974 41 H 0.127350 42 H 0.069477 43 H 0.067411 44 H 0.020633 45 H -0.001771 46 H 0.024198 47 H -0.014863 48 H -0.014965 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.176431 2 F -0.575196 3 F -0.598923 4 O -0.330910 5 N -0.311664 6 N -0.276709 7 N -0.571029 8 N -0.664359 9 N -0.506286 10 C 0.324500 11 C 0.449204 12 C 0.308359 13 C 0.594786 14 C 0.017798 15 C -0.000874 16 C 0.446068 17 C 0.050816 18 C 0.164197 19 C 0.384096 20 C 0.282711 21 C -0.120246 22 C 0.108828 23 C -0.091167 24 C 0.133919 25 C -0.099268 26 C -0.030938 27 C -0.008187 28 C 0.624974 29 C -0.014658 30 C 0.033615 31 C 0.452973 Electronic spatial extent (au): = 100128.4237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6237 Y= 0.4692 Z= -2.8644 Tot= 10.0519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.4554 YY= -196.2520 ZZ= -226.2894 XY= -78.3240 XZ= -74.0659 YZ= -7.1435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5435 YY= 10.7470 ZZ= -19.2905 XY= -78.3240 XZ= -74.0659 YZ= -7.1435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -274.1726 YYY= -5074.6415 ZZZ= -3798.1383 XYY= -829.0412 XXY= -1657.5850 XXZ= -1188.6952 XZZ= -851.6345 YZZ= -1544.1973 YYZ= -1199.5762 XYZ= -453.0957 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4042.9906 YYYY= -93002.2304 ZZZZ= -57533.3644 XXXY= -2013.8981 XXXZ= -2611.8145 YYYX= -9957.3800 YYYZ= -26913.4689 ZZZX= -10876.6890 ZZZY= -23583.1905 XXYY= -15939.7819 XXZZ= -10612.8448 YYZZ= -21631.7214 XXYZ= -8316.7760 YYXZ= -4107.8092 ZZXY= -4511.1402 N-N= 3.103314646883D+03 E-N=-1.040749291648D+04 KE= 1.781565473755D+03 Exact polarizability: 354.811 -59.403 233.059 42.507 -91.009 396.851 Approx polarizability: 527.721-104.476 308.548 35.508-101.938 500.789 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.7898 -1.7579 -0.0018 -0.0015 -0.0011 2.9044 Low frequencies --- 14.3619 23.4641 25.4055 Diagonal vibrational polarizability: 66.2848543 79.3661835 81.2488058 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.3435 23.4136 25.3902 Red. masses -- 8.7940 6.0923 4.4840 Frc consts -- 0.0011 0.0020 0.0017 IR Inten -- 0.2125 0.1974 0.1622 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 0.07 0.00 0.08 0.03 0.02 -0.01 -0.02 2 9 -0.01 -0.07 -0.05 -0.04 -0.06 -0.10 -0.01 -0.02 0.05 3 9 0.06 -0.05 0.04 0.07 -0.02 0.05 -0.02 0.12 -0.03 4 8 0.04 0.06 0.06 -0.03 0.04 0.03 0.02 -0.04 -0.04 5 7 -0.07 0.12 -0.06 -0.06 -0.01 0.05 0.01 -0.03 -0.01 6 7 -0.03 0.19 -0.07 -0.17 0.01 0.19 0.05 -0.05 -0.06 7 7 -0.17 0.20 -0.12 0.06 -0.10 0.15 -0.04 0.02 -0.02 8 7 0.03 0.00 0.03 -0.02 0.00 -0.02 0.02 -0.05 -0.02 9 7 -0.08 -0.28 -0.04 0.07 0.00 -0.12 -0.06 0.02 0.08 10 6 -0.10 0.24 -0.11 -0.09 -0.05 0.25 0.02 -0.02 -0.07 11 6 -0.15 0.12 -0.09 0.08 -0.07 0.03 -0.05 0.00 0.02 12 6 -0.03 0.05 -0.02 -0.08 0.04 -0.04 0.02 -0.06 0.01 13 6 0.02 0.02 0.02 -0.04 0.02 -0.01 0.02 -0.04 -0.01 14 6 0.04 0.00 0.03 -0.03 0.00 -0.01 0.02 -0.05 -0.02 15 6 0.08 -0.03 0.07 -0.01 -0.01 0.00 0.04 -0.05 -0.03 16 6 0.04 0.03 0.04 -0.02 0.02 -0.01 0.02 -0.05 -0.02 17 6 0.05 0.10 0.06 0.02 0.08 0.02 0.02 0.00 -0.01 18 6 0.04 0.04 0.04 0.00 0.04 -0.01 0.02 -0.02 -0.01 19 6 -0.06 -0.22 -0.02 0.06 0.01 -0.09 -0.04 0.01 0.06 20 6 0.02 -0.02 0.03 0.02 0.03 -0.03 0.01 0.00 0.00 21 6 0.03 -0.01 0.03 0.10 0.14 -0.01 0.08 0.20 0.03 22 6 0.01 -0.07 0.02 0.11 0.13 -0.03 0.06 0.21 0.05 23 6 -0.03 -0.15 0.00 0.04 0.01 -0.07 -0.02 0.01 0.04 24 6 -0.05 -0.15 -0.01 -0.04 -0.10 -0.09 -0.09 -0.20 0.02 25 6 -0.02 -0.09 0.01 -0.05 -0.09 -0.07 -0.08 -0.20 0.00 26 6 0.03 -0.02 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 27 6 0.04 -0.01 0.03 0.01 -0.01 0.02 0.00 0.04 -0.02 28 6 0.04 -0.06 0.02 0.04 -0.03 0.01 -0.02 0.08 -0.01 29 6 0.03 -0.10 -0.02 0.04 -0.07 -0.03 -0.03 0.09 0.02 30 6 0.01 -0.11 -0.04 0.01 -0.07 -0.07 -0.03 0.06 0.04 31 6 0.01 -0.07 -0.03 -0.01 -0.05 -0.06 -0.01 0.01 0.03 32 1 -0.09 0.31 -0.13 -0.15 -0.05 0.36 0.04 -0.02 -0.10 33 1 -0.19 0.07 -0.08 0.19 -0.10 -0.07 -0.09 0.02 0.06 34 1 0.03 0.06 0.05 -0.05 0.04 0.02 0.04 -0.05 -0.04 35 1 0.03 -0.03 0.01 -0.04 -0.01 -0.03 0.02 -0.06 -0.03 36 1 0.06 0.14 0.07 0.03 0.11 0.04 0.02 0.02 -0.01 37 1 0.06 0.05 0.05 0.15 0.24 0.02 0.15 0.37 0.03 38 1 0.02 -0.07 0.02 0.18 0.22 -0.01 0.12 0.37 0.07 39 1 -0.08 -0.21 -0.02 -0.09 -0.19 -0.13 -0.16 -0.35 0.01 40 1 -0.03 -0.09 0.01 -0.12 -0.17 -0.09 -0.13 -0.35 -0.02 41 1 0.06 0.02 0.06 0.02 0.02 0.05 0.01 0.03 -0.05 42 1 0.03 -0.14 -0.03 0.06 -0.09 -0.04 -0.04 0.13 0.03 43 1 0.00 -0.15 -0.07 0.01 -0.10 -0.10 -0.03 0.06 0.07 44 1 -0.06 0.00 -0.02 -0.04 0.05 -0.12 0.00 -0.07 0.05 45 1 0.01 0.07 -0.01 -0.18 0.06 -0.04 0.06 -0.08 0.01 46 1 0.09 0.00 0.09 0.00 0.01 0.01 0.04 -0.04 -0.02 47 1 0.09 -0.05 0.08 0.00 -0.02 0.00 0.04 -0.05 -0.04 48 1 0.08 -0.06 0.06 -0.01 -0.02 0.00 0.06 -0.04 -0.03 4 5 6 A A A Frequencies -- 32.6947 35.9994 47.2174 Red. masses -- 7.2891 10.3790 7.1875 Frc consts -- 0.0046 0.0079 0.0094 IR Inten -- 1.9377 0.5795 0.4406 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.03 0.02 -0.02 0.08 0.08 0.06 0.22 0.02 2 9 0.09 0.09 0.01 -0.13 -0.21 -0.08 0.03 -0.02 0.03 3 9 0.10 -0.13 0.12 0.22 0.35 0.17 -0.02 0.00 -0.06 4 8 -0.07 -0.07 0.07 -0.06 -0.07 0.00 0.02 -0.09 -0.06 5 7 -0.01 0.00 0.00 -0.01 -0.06 -0.08 -0.02 -0.08 0.04 6 7 0.07 -0.02 -0.11 0.01 -0.07 -0.10 0.04 -0.16 -0.05 7 7 -0.11 0.10 -0.04 0.05 -0.16 -0.19 -0.14 0.10 0.20 8 7 -0.09 -0.02 0.00 -0.05 -0.01 0.03 -0.03 -0.12 -0.05 9 7 0.16 0.14 -0.14 0.04 -0.01 -0.05 0.04 0.08 -0.03 10 6 0.01 0.04 -0.13 0.04 -0.13 -0.16 -0.04 -0.04 0.05 11 6 -0.12 0.07 0.04 0.02 -0.11 -0.13 -0.13 0.07 0.19 12 6 0.00 -0.03 0.06 -0.02 -0.03 -0.03 0.00 -0.12 0.01 13 6 -0.03 -0.02 0.05 -0.05 -0.05 -0.01 0.02 -0.09 -0.04 14 6 -0.07 0.04 0.03 -0.06 -0.03 0.02 0.02 -0.10 -0.06 15 6 -0.14 0.06 -0.01 -0.08 -0.05 0.05 0.07 -0.12 -0.03 16 6 -0.09 0.00 0.02 -0.04 0.00 0.04 0.00 -0.04 -0.04 17 6 -0.08 -0.06 0.01 -0.01 0.09 0.07 0.03 0.22 0.04 18 6 -0.08 -0.05 -0.01 -0.02 0.03 0.05 -0.01 0.03 -0.01 19 6 0.10 0.09 -0.11 0.03 0.00 -0.03 0.02 0.05 -0.02 20 6 -0.05 -0.04 -0.03 -0.02 0.02 0.03 -0.03 0.00 -0.01 21 6 0.03 0.03 -0.01 -0.02 -0.06 0.02 -0.05 -0.08 -0.02 22 6 0.07 0.06 -0.04 -0.01 -0.06 0.00 -0.04 -0.07 -0.03 23 6 0.04 0.03 -0.08 0.01 0.00 -0.01 0.00 0.02 -0.02 24 6 -0.04 -0.05 -0.10 0.02 0.07 0.00 0.01 0.07 -0.01 25 6 -0.09 -0.08 -0.08 0.00 0.08 0.02 0.00 0.06 -0.01 26 6 0.03 -0.02 0.06 -0.04 -0.05 0.00 0.02 -0.04 -0.02 27 6 0.03 -0.07 0.09 0.05 0.09 0.06 0.00 -0.04 -0.04 28 6 0.10 -0.07 0.09 0.12 0.19 0.10 -0.01 0.00 -0.03 29 6 0.16 -0.01 0.07 0.09 0.13 0.06 0.00 0.02 0.00 30 6 0.15 0.04 0.04 0.00 -0.02 0.00 0.01 0.02 0.02 31 6 0.09 0.03 0.03 -0.06 -0.10 -0.03 0.02 -0.02 0.01 32 1 0.05 0.04 -0.21 0.06 -0.15 -0.20 -0.01 -0.07 0.01 33 1 -0.21 0.10 0.12 0.01 -0.11 -0.13 -0.20 0.16 0.29 34 1 -0.10 -0.08 0.06 -0.06 -0.05 0.00 0.02 -0.12 -0.07 35 1 -0.04 0.09 0.04 -0.06 -0.03 0.02 0.02 -0.12 -0.10 36 1 -0.07 -0.09 0.00 0.01 0.14 0.10 0.05 0.38 0.08 37 1 0.05 0.06 0.02 -0.04 -0.11 0.04 -0.08 -0.15 -0.02 38 1 0.14 0.12 -0.02 -0.02 -0.12 0.00 -0.06 -0.12 -0.03 39 1 -0.07 -0.07 -0.14 0.03 0.12 -0.02 0.04 0.13 -0.01 40 1 -0.15 -0.14 -0.09 0.01 0.13 0.02 0.02 0.11 0.00 41 1 -0.01 -0.12 0.11 0.08 0.15 0.09 0.00 -0.06 -0.07 42 1 0.20 -0.01 0.08 0.15 0.20 0.09 -0.01 0.05 0.00 43 1 0.20 0.09 0.02 -0.02 -0.07 -0.03 0.01 0.04 0.05 44 1 -0.02 -0.04 0.10 -0.02 -0.02 -0.05 -0.01 -0.13 0.05 45 1 0.05 -0.03 0.06 -0.02 0.00 -0.02 0.02 -0.17 0.00 46 1 -0.16 0.02 -0.03 -0.09 -0.06 0.05 0.06 -0.12 0.03 47 1 -0.16 0.10 -0.01 -0.09 -0.03 0.06 0.06 -0.12 -0.05 48 1 -0.13 0.09 0.00 -0.08 -0.06 0.04 0.12 -0.15 -0.03 7 8 9 A A A Frequencies -- 59.4221 66.6899 77.3059 Red. masses -- 7.6028 6.0007 6.0953 Frc consts -- 0.0158 0.0157 0.0215 IR Inten -- 2.4868 0.3451 0.3887 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.13 0.02 0.01 0.03 0.01 0.07 0.03 0.10 2 9 0.03 0.03 0.07 -0.08 -0.10 -0.06 -0.01 0.07 -0.11 3 9 -0.04 0.00 -0.02 0.02 0.06 0.01 0.04 -0.03 0.01 4 8 0.04 0.02 0.03 0.02 0.07 0.02 -0.09 -0.02 -0.06 5 7 0.00 0.02 -0.02 0.07 0.06 0.02 -0.04 0.00 -0.04 6 7 -0.08 0.20 0.13 0.11 -0.07 -0.07 -0.06 -0.03 -0.02 7 7 0.04 -0.09 -0.18 0.07 0.08 0.10 -0.03 0.02 0.05 8 7 -0.03 -0.13 -0.03 0.00 0.00 0.01 0.04 -0.05 -0.05 9 7 0.11 0.27 0.06 0.06 0.18 0.05 -0.08 0.04 0.25 10 6 -0.05 0.13 0.03 0.11 -0.05 -0.02 -0.06 -0.01 0.03 11 6 0.07 -0.15 -0.20 0.04 0.15 0.12 -0.02 0.03 0.00 12 6 0.01 -0.01 0.02 0.04 0.09 0.00 -0.05 0.02 -0.07 13 6 0.03 0.00 0.02 0.02 0.08 0.02 -0.07 0.00 -0.05 14 6 0.04 -0.03 0.00 0.02 0.09 0.04 -0.09 0.05 0.01 15 6 0.08 -0.03 0.00 -0.02 0.10 0.02 -0.25 0.10 -0.05 16 6 0.01 -0.03 -0.01 0.02 0.06 0.02 0.01 0.00 0.01 17 6 -0.01 0.03 0.00 -0.03 -0.07 -0.02 0.11 -0.03 0.03 18 6 -0.04 -0.11 -0.03 -0.02 -0.07 -0.02 0.09 -0.06 -0.04 19 6 0.04 0.11 0.03 0.02 0.06 0.02 -0.01 -0.01 0.13 20 6 -0.07 -0.16 -0.03 -0.05 -0.11 -0.02 0.09 -0.07 -0.04 21 6 -0.08 -0.16 -0.03 -0.05 -0.09 -0.02 0.05 -0.06 -0.04 22 6 -0.06 -0.10 -0.02 -0.04 -0.06 -0.01 0.02 -0.04 0.00 23 6 -0.03 -0.05 0.00 -0.03 -0.05 0.00 0.04 -0.05 0.05 24 6 -0.05 -0.11 -0.01 -0.05 -0.10 -0.01 0.09 -0.07 0.06 25 6 -0.07 -0.17 -0.02 -0.06 -0.13 -0.02 0.11 -0.08 0.01 26 6 0.01 0.01 0.02 0.01 0.04 0.00 -0.05 -0.01 -0.06 27 6 -0.01 -0.01 0.00 0.04 0.09 0.02 -0.04 -0.03 -0.03 28 6 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.02 29 6 -0.01 0.05 0.03 -0.10 -0.15 -0.07 0.09 0.07 -0.03 30 6 0.00 0.06 0.06 -0.12 -0.19 -0.08 0.08 0.09 -0.06 31 6 0.02 0.03 0.05 -0.06 -0.08 -0.04 0.00 0.05 -0.07 32 1 -0.09 0.24 0.10 0.14 -0.13 -0.07 -0.07 -0.03 0.06 33 1 0.14 -0.31 -0.34 0.00 0.25 0.21 -0.01 0.05 0.00 34 1 0.01 -0.05 -0.01 0.03 0.07 0.02 -0.08 -0.04 -0.07 35 1 0.03 -0.04 -0.02 0.02 0.10 0.06 -0.08 0.11 0.12 36 1 -0.02 0.09 0.01 -0.04 -0.11 -0.04 0.15 -0.03 0.06 37 1 -0.09 -0.19 -0.04 -0.05 -0.08 -0.03 0.04 -0.05 -0.08 38 1 -0.05 -0.08 -0.02 -0.03 -0.03 -0.01 -0.02 -0.03 -0.01 39 1 -0.03 -0.08 0.00 -0.04 -0.11 0.00 0.10 -0.07 0.10 40 1 -0.07 -0.18 -0.03 -0.06 -0.16 -0.02 0.16 -0.09 0.02 41 1 -0.01 -0.03 -0.02 0.09 0.18 0.06 -0.08 -0.08 -0.02 42 1 -0.02 0.07 0.04 -0.14 -0.23 -0.10 0.14 0.10 -0.01 43 1 0.01 0.08 0.08 -0.18 -0.30 -0.12 0.12 0.14 -0.07 44 1 -0.02 -0.03 0.05 0.07 0.12 -0.04 -0.03 0.03 -0.09 45 1 0.07 -0.01 0.03 0.00 0.11 0.00 -0.08 0.03 -0.07 46 1 0.08 -0.02 0.02 -0.02 0.10 -0.02 -0.26 0.05 -0.18 47 1 0.08 -0.04 -0.02 -0.01 0.10 0.04 -0.26 0.13 0.02 48 1 0.10 -0.03 0.00 -0.05 0.12 0.02 -0.35 0.16 -0.03 10 11 12 A A A Frequencies -- 89.2554 106.6321 141.1022 Red. masses -- 5.3974 5.7529 5.9701 Frc consts -- 0.0253 0.0385 0.0700 IR Inten -- 0.0355 0.1174 3.8169 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.01 -0.02 -0.05 0.01 -0.06 0.00 0.05 2 9 0.01 -0.10 0.03 -0.01 0.00 -0.09 -0.04 -0.09 0.01 3 9 0.01 0.08 -0.06 -0.01 -0.01 -0.09 -0.03 -0.03 0.01 4 8 0.00 -0.18 -0.08 0.01 0.04 -0.05 -0.01 0.00 0.04 5 7 0.14 -0.07 -0.06 0.00 0.01 -0.09 0.06 0.00 -0.05 6 7 0.08 0.11 0.07 -0.04 -0.05 -0.07 0.04 0.00 -0.03 7 7 -0.01 0.16 0.09 0.02 0.05 0.08 0.04 0.06 0.04 8 7 -0.02 0.03 0.02 0.02 0.10 0.12 -0.04 0.08 0.00 9 7 0.01 -0.02 -0.04 0.17 0.06 -0.08 -0.24 0.08 0.23 10 6 -0.01 0.24 0.15 -0.02 -0.02 0.04 0.03 0.03 0.03 11 6 0.08 -0.03 -0.04 0.04 0.07 0.00 0.06 0.03 -0.01 12 6 0.15 -0.09 -0.02 -0.02 0.05 -0.13 0.03 0.03 -0.03 13 6 0.04 -0.08 -0.03 -0.01 0.00 -0.06 -0.01 -0.01 0.02 14 6 -0.03 0.03 0.02 0.02 -0.02 0.04 -0.01 -0.01 0.02 15 6 -0.21 0.05 0.00 0.06 -0.11 0.16 0.13 -0.13 0.17 16 6 -0.02 0.02 0.02 0.03 0.06 0.08 -0.06 0.08 0.03 17 6 -0.03 -0.02 0.01 -0.05 -0.04 0.04 -0.02 -0.05 0.01 18 6 -0.02 0.01 0.01 -0.02 0.03 0.09 -0.01 0.01 -0.02 19 6 0.00 0.00 -0.02 0.04 -0.02 0.00 -0.02 0.02 -0.06 20 6 -0.02 0.02 0.01 -0.05 -0.01 0.10 0.03 0.00 -0.10 21 6 -0.01 0.02 0.02 -0.04 -0.05 0.10 0.06 -0.01 -0.10 22 6 0.00 0.02 0.01 -0.03 -0.08 0.08 0.08 -0.01 -0.13 23 6 -0.01 0.02 0.00 -0.04 -0.07 0.05 0.07 0.00 -0.16 24 6 -0.01 0.02 0.00 -0.08 -0.08 0.04 0.05 0.01 -0.17 25 6 -0.02 0.02 0.01 -0.08 -0.05 0.07 0.02 0.01 -0.14 26 6 0.02 -0.07 -0.03 -0.03 -0.05 -0.09 -0.02 -0.05 0.01 27 6 0.02 -0.03 -0.05 -0.05 -0.07 -0.10 -0.03 -0.05 0.01 28 6 0.00 0.02 -0.04 0.01 0.02 -0.07 -0.01 -0.01 0.03 29 6 -0.03 0.01 -0.01 0.08 0.16 -0.02 0.03 0.07 0.06 30 6 -0.03 -0.04 0.01 0.08 0.15 -0.03 0.02 0.05 0.05 31 6 0.00 -0.07 0.00 0.01 0.03 -0.07 -0.02 -0.03 0.02 32 1 -0.08 0.39 0.26 -0.04 -0.06 0.08 0.01 0.04 0.05 33 1 0.11 -0.14 -0.12 0.07 0.13 0.00 0.07 0.04 -0.01 34 1 -0.01 -0.15 -0.06 0.07 0.12 0.00 -0.03 0.01 0.04 35 1 0.02 0.11 0.07 0.00 -0.07 0.00 -0.02 -0.07 -0.11 36 1 -0.03 -0.04 0.00 -0.08 -0.11 0.00 0.00 -0.11 0.00 37 1 -0.01 0.02 0.02 -0.03 -0.04 0.12 0.07 -0.01 -0.08 38 1 0.00 0.01 0.01 -0.01 -0.08 0.08 0.11 -0.03 -0.13 39 1 -0.02 0.02 -0.01 -0.09 -0.09 0.02 0.05 0.02 -0.19 40 1 -0.03 0.02 0.00 -0.10 -0.04 0.07 -0.01 0.03 -0.14 41 1 0.04 -0.03 -0.08 -0.08 -0.13 -0.13 -0.04 -0.08 0.00 42 1 -0.04 0.04 0.00 0.14 0.25 0.01 0.06 0.12 0.08 43 1 -0.05 -0.05 0.04 0.13 0.23 0.01 0.04 0.08 0.07 44 1 0.13 -0.08 0.04 0.02 0.06 -0.21 0.05 0.05 -0.06 45 1 0.21 -0.10 -0.02 -0.10 0.11 -0.13 0.01 0.07 -0.02 46 1 -0.27 -0.05 -0.06 0.07 -0.08 0.24 0.11 -0.10 0.39 47 1 -0.26 0.14 0.03 0.07 -0.11 0.19 0.11 -0.11 0.12 48 1 -0.23 0.07 0.01 0.08 -0.21 0.13 0.29 -0.27 0.13 13 14 15 A A A Frequencies -- 152.5247 159.7223 173.4203 Red. masses -- 8.3921 7.9558 7.4136 Frc consts -- 0.1150 0.1196 0.1314 IR Inten -- 6.7262 1.1332 1.7596 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.06 0.01 -0.03 0.06 0.08 0.01 -0.04 -0.02 2 9 0.16 0.30 0.05 0.07 0.24 -0.02 -0.19 0.09 -0.15 3 9 0.11 0.18 0.04 0.08 0.12 0.05 0.01 -0.13 0.23 4 8 -0.02 -0.07 -0.08 -0.03 0.01 -0.04 -0.07 -0.03 -0.12 5 7 -0.04 -0.06 0.03 0.05 -0.01 -0.07 0.15 -0.10 -0.03 6 7 -0.03 -0.02 0.03 0.02 0.00 -0.03 0.15 0.02 0.01 7 7 -0.07 -0.05 -0.02 0.03 0.05 0.04 0.01 0.08 0.03 8 7 0.03 0.19 0.05 -0.09 -0.18 -0.02 0.01 -0.02 -0.04 9 7 0.00 0.16 0.11 -0.04 -0.21 -0.06 0.07 0.05 -0.04 10 6 -0.05 -0.01 0.00 0.01 0.03 0.03 0.07 0.12 0.04 11 6 -0.07 -0.08 0.00 0.06 0.02 -0.03 0.07 -0.05 -0.01 12 6 -0.01 -0.09 0.03 0.02 0.02 -0.05 0.09 -0.05 0.07 13 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.02 -0.08 0.01 0.00 14 6 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 -0.03 -0.05 -0.04 15 6 -0.01 -0.09 0.10 0.10 -0.11 0.12 0.16 -0.06 -0.05 16 6 -0.01 0.07 0.03 -0.04 -0.02 0.04 -0.01 -0.06 -0.05 17 6 0.04 0.06 0.04 -0.08 -0.17 -0.01 0.06 0.08 0.01 18 6 0.06 0.16 0.05 -0.10 -0.23 -0.03 0.05 0.06 -0.01 19 6 -0.01 -0.05 -0.02 0.04 0.06 0.03 -0.02 -0.03 0.02 20 6 0.05 0.09 0.01 -0.06 -0.15 -0.01 0.03 0.05 0.00 21 6 0.03 -0.01 0.00 -0.01 -0.03 0.01 0.00 0.02 -0.01 22 6 -0.01 -0.13 -0.04 0.06 0.14 0.05 -0.05 -0.03 0.01 23 6 -0.03 -0.15 -0.07 0.09 0.19 0.07 -0.05 -0.06 0.03 24 6 -0.03 -0.11 -0.06 0.07 0.13 0.06 -0.02 -0.05 0.04 25 6 0.00 0.01 -0.03 0.00 -0.04 0.02 0.03 0.01 0.02 26 6 0.00 0.01 -0.03 -0.05 0.00 -0.04 -0.16 0.09 0.02 27 6 0.01 0.02 -0.03 -0.05 -0.01 -0.03 -0.13 0.06 0.09 28 6 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.04 -0.01 0.10 29 6 -0.09 -0.18 -0.11 -0.05 -0.09 -0.09 0.02 0.00 0.01 30 6 -0.07 -0.14 -0.10 -0.04 -0.06 -0.09 -0.02 0.04 -0.06 31 6 0.02 0.04 -0.03 -0.02 0.04 -0.05 -0.13 0.08 -0.04 32 1 -0.05 0.03 -0.01 -0.02 0.04 0.07 0.04 0.22 0.07 33 1 -0.08 -0.12 -0.01 0.08 0.02 -0.04 0.05 -0.12 -0.04 34 1 0.02 -0.01 -0.04 -0.03 -0.03 -0.06 -0.03 -0.06 -0.12 35 1 -0.01 -0.02 -0.06 -0.04 -0.08 -0.05 -0.07 -0.13 -0.07 36 1 0.04 0.01 0.03 -0.08 -0.16 0.00 0.08 0.13 0.03 37 1 0.06 0.02 0.03 -0.04 -0.07 -0.01 0.00 0.04 -0.02 38 1 0.00 -0.17 -0.04 0.07 0.21 0.05 -0.09 -0.04 0.00 39 1 -0.06 -0.14 -0.09 0.10 0.18 0.08 -0.02 -0.07 0.05 40 1 0.00 0.06 -0.02 -0.01 -0.10 0.02 0.06 0.02 0.03 41 1 0.04 0.07 -0.01 -0.05 0.01 -0.01 -0.17 0.05 0.15 42 1 -0.14 -0.28 -0.14 -0.05 -0.13 -0.10 0.08 -0.03 0.01 43 1 -0.09 -0.19 -0.12 -0.04 -0.07 -0.11 0.02 0.04 -0.13 44 1 -0.04 -0.10 0.10 0.04 0.05 -0.04 0.09 0.02 0.20 45 1 0.05 -0.15 0.02 0.02 0.04 -0.04 0.20 -0.09 0.07 46 1 -0.07 -0.13 0.22 0.09 -0.08 0.28 0.22 0.05 -0.01 47 1 -0.07 -0.02 0.07 0.09 -0.11 0.08 0.22 -0.16 -0.10 48 1 0.10 -0.18 0.07 0.22 -0.21 0.09 0.18 -0.05 -0.05 16 17 18 A A A Frequencies -- 187.5973 202.5914 221.3771 Red. masses -- 5.2026 3.6869 1.3953 Frc consts -- 0.1079 0.0892 0.0403 IR Inten -- 1.3599 5.3929 0.0904 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 -0.03 -0.04 -0.02 -0.02 0.03 0.02 -0.01 2 9 0.07 0.05 0.16 -0.01 0.03 -0.06 0.00 0.00 0.01 3 9 0.03 0.08 0.09 0.00 0.00 -0.04 0.01 0.01 0.03 4 8 -0.04 0.03 0.11 0.01 0.01 -0.01 0.01 0.00 -0.02 5 7 0.03 0.02 -0.19 0.02 0.00 0.01 -0.01 -0.02 0.02 6 7 -0.05 -0.03 -0.12 0.02 0.01 0.01 0.00 -0.01 0.01 7 7 0.08 0.08 0.08 0.01 0.01 0.00 -0.02 -0.01 -0.01 8 7 0.00 -0.06 -0.04 -0.05 -0.08 0.07 0.04 0.05 0.02 9 7 0.02 0.04 -0.01 -0.07 -0.01 0.15 -0.02 0.00 -0.03 10 6 -0.02 0.00 0.04 0.01 0.01 0.00 -0.01 0.00 0.00 11 6 0.11 0.10 -0.08 0.01 0.00 0.00 -0.02 -0.02 0.01 12 6 -0.04 0.11 -0.16 0.01 0.00 0.01 0.01 -0.02 0.01 13 6 -0.04 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 14 6 -0.02 -0.05 -0.03 0.01 -0.03 0.00 0.01 0.01 0.02 15 6 0.02 0.01 -0.12 0.04 0.07 -0.13 0.00 0.00 0.04 16 6 -0.01 -0.09 -0.05 -0.01 -0.09 0.01 0.04 0.05 0.02 17 6 0.04 0.09 0.01 -0.08 0.09 0.06 0.00 -0.05 -0.03 18 6 0.03 0.04 -0.01 -0.08 0.01 0.10 0.01 -0.01 -0.01 19 6 -0.02 -0.02 0.00 0.10 -0.03 -0.04 -0.02 0.02 -0.01 20 6 0.02 0.04 0.00 -0.07 0.00 0.10 0.00 -0.01 -0.02 21 6 0.00 0.02 -0.01 0.04 -0.05 0.12 -0.02 0.00 -0.02 22 6 -0.03 -0.02 -0.01 0.13 -0.05 0.03 -0.02 0.02 -0.01 23 6 -0.03 -0.04 0.00 0.11 -0.02 -0.06 -0.01 0.03 -0.01 24 6 -0.01 -0.02 0.00 0.00 0.02 -0.08 0.00 0.01 -0.01 25 6 0.01 0.02 0.00 -0.09 0.02 0.02 0.00 -0.01 -0.02 26 6 -0.04 -0.11 0.01 0.00 0.02 -0.02 -0.02 -0.02 -0.01 27 6 -0.06 -0.14 0.02 0.00 0.03 -0.02 -0.03 -0.04 -0.01 28 6 -0.03 -0.05 0.05 0.00 0.01 -0.03 -0.01 -0.01 0.00 29 6 -0.04 -0.04 0.07 0.01 0.01 -0.04 0.00 0.00 0.01 30 6 -0.04 -0.04 0.08 0.01 0.01 -0.04 0.00 0.00 0.00 31 6 -0.02 -0.04 0.07 0.01 0.02 -0.03 -0.01 -0.01 0.00 32 1 -0.07 -0.05 0.14 0.01 0.02 0.00 0.00 0.01 -0.01 33 1 0.18 0.16 -0.11 0.00 -0.01 0.00 -0.03 -0.04 0.01 34 1 -0.09 0.03 0.10 0.03 0.03 0.00 0.03 0.02 -0.01 35 1 -0.04 -0.06 0.00 0.00 -0.03 0.06 0.00 0.01 0.03 36 1 0.06 0.16 0.04 -0.10 0.18 0.07 -0.02 -0.09 -0.05 37 1 0.00 0.03 -0.01 0.06 -0.10 0.22 -0.02 0.00 -0.03 38 1 -0.04 -0.03 -0.01 0.22 -0.09 0.04 -0.02 0.03 -0.01 39 1 -0.02 -0.04 0.01 -0.03 0.05 -0.18 0.00 0.01 0.00 40 1 0.03 0.03 0.00 -0.17 0.05 0.01 0.00 -0.01 -0.02 41 1 -0.07 -0.15 0.01 0.01 0.03 -0.02 -0.03 -0.04 -0.01 42 1 -0.03 0.00 0.09 0.00 -0.01 -0.04 0.02 0.03 0.02 43 1 -0.02 0.00 0.09 0.01 0.00 -0.04 0.01 0.01 0.01 44 1 0.03 0.13 -0.29 0.01 0.00 0.02 0.00 -0.02 0.04 45 1 -0.12 0.26 -0.12 0.02 -0.02 0.01 0.02 -0.05 0.01 46 1 0.15 0.15 -0.32 0.23 0.25 -0.44 0.28 0.29 -0.32 47 1 0.16 -0.16 -0.01 0.23 -0.16 0.03 0.29 -0.30 0.44 48 1 -0.23 0.09 -0.09 -0.31 0.20 -0.09 -0.56 -0.02 0.05 19 20 21 A A A Frequencies -- 224.9695 252.2625 273.3861 Red. masses -- 4.4433 6.2297 7.5891 Frc consts -- 0.1325 0.2336 0.3342 IR Inten -- 1.7556 0.1626 1.0467 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.05 0.16 0.00 -0.04 0.03 -0.11 0.11 -0.12 2 9 0.05 -0.04 -0.03 -0.02 0.01 -0.07 0.01 -0.05 0.04 3 9 -0.02 0.02 -0.14 0.07 0.14 0.01 0.03 0.05 0.01 4 8 -0.07 -0.03 0.06 0.08 0.10 0.04 -0.13 -0.09 0.02 5 7 0.02 0.00 0.03 0.00 0.09 0.20 0.00 0.00 0.06 6 7 0.03 0.02 0.02 0.09 0.09 0.12 0.02 0.02 0.04 7 7 0.01 0.01 -0.01 0.03 -0.02 -0.06 -0.02 -0.01 -0.02 8 7 -0.10 -0.03 -0.06 -0.01 -0.09 -0.02 -0.07 0.20 -0.04 9 7 0.06 0.03 -0.05 -0.03 0.05 -0.03 0.16 -0.12 0.12 10 6 0.03 0.02 -0.01 0.10 0.02 -0.05 0.01 0.01 -0.01 11 6 0.01 0.00 0.01 -0.03 0.03 0.11 -0.03 -0.01 0.03 12 6 0.00 0.01 0.03 0.03 0.02 0.08 0.00 0.00 0.02 13 6 -0.03 0.02 0.01 0.03 0.02 0.02 -0.04 0.02 -0.01 14 6 -0.08 0.00 -0.02 0.03 -0.01 0.03 -0.06 0.09 -0.08 15 6 0.13 0.01 -0.05 -0.01 0.04 -0.03 0.14 0.08 -0.07 16 6 -0.14 -0.02 -0.01 -0.01 -0.07 0.00 -0.08 0.16 -0.06 17 6 0.05 -0.01 0.09 0.03 0.03 0.04 -0.09 0.00 -0.14 18 6 0.02 0.00 -0.03 0.01 -0.01 0.00 -0.04 0.06 -0.06 19 6 -0.06 -0.03 0.03 -0.05 0.00 -0.04 0.15 -0.07 0.16 20 6 0.06 0.04 -0.05 0.01 0.03 0.00 0.02 -0.02 -0.04 21 6 0.01 0.05 -0.06 -0.01 0.04 -0.01 0.08 -0.06 -0.01 22 6 -0.07 0.00 -0.01 -0.03 0.00 -0.02 0.09 -0.03 0.04 23 6 -0.07 -0.05 0.04 -0.05 -0.01 -0.03 0.13 -0.05 0.13 24 6 0.00 -0.03 0.05 -0.02 0.01 -0.02 0.07 -0.06 0.11 25 6 0.07 0.02 0.00 0.00 0.04 -0.02 0.06 -0.07 0.07 26 6 0.06 0.02 -0.01 -0.08 -0.14 -0.05 -0.02 -0.05 -0.02 27 6 0.08 0.06 -0.02 -0.19 -0.32 -0.14 -0.07 -0.16 -0.04 28 6 0.03 0.03 -0.05 -0.06 -0.11 -0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.04 0.03 0.04 -0.02 0.01 0.01 0.02 30 6 0.03 0.00 -0.03 0.01 -0.01 -0.03 -0.01 -0.01 0.01 31 6 0.06 0.00 -0.02 -0.04 -0.07 -0.05 -0.01 -0.04 0.00 32 1 0.03 0.03 -0.02 0.16 0.00 -0.16 0.03 0.01 -0.05 33 1 -0.01 -0.01 0.02 -0.09 0.02 0.16 -0.06 -0.03 0.05 34 1 -0.15 -0.07 0.03 0.07 0.04 0.01 -0.21 -0.08 0.02 35 1 -0.09 -0.04 -0.08 0.04 0.02 0.05 -0.06 0.05 -0.16 36 1 0.13 0.00 0.14 0.06 0.08 0.07 -0.13 -0.08 -0.18 37 1 0.01 0.09 -0.10 -0.01 0.06 -0.02 0.08 -0.08 0.02 38 1 -0.12 0.01 -0.02 -0.03 -0.01 -0.02 0.02 0.02 0.03 39 1 0.02 -0.05 0.10 -0.01 0.00 -0.01 0.06 -0.06 0.08 40 1 0.13 0.02 0.01 0.00 0.05 -0.02 0.14 -0.12 0.08 41 1 0.10 0.07 -0.04 -0.23 -0.40 -0.17 -0.10 -0.21 -0.06 42 1 -0.02 -0.03 -0.06 0.13 0.23 0.05 0.05 0.09 0.05 43 1 0.00 -0.02 -0.01 0.06 0.09 0.01 0.01 0.03 0.03 44 1 0.01 0.03 0.05 0.02 0.03 0.10 0.01 0.03 0.04 45 1 0.01 -0.01 0.02 -0.01 -0.07 0.05 -0.01 -0.04 0.00 46 1 0.39 0.33 -0.24 -0.10 -0.08 0.05 0.17 0.16 0.06 47 1 0.39 -0.31 0.11 -0.10 0.14 -0.15 0.16 0.01 -0.20 48 1 -0.18 0.04 -0.03 0.15 0.08 -0.01 0.27 0.08 -0.07 22 23 24 A A A Frequencies -- 285.6001 289.1544 295.2190 Red. masses -- 5.2775 5.3926 6.0097 Frc consts -- 0.2536 0.2656 0.3086 IR Inten -- 0.2119 0.6370 6.1473 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 0.09 -0.02 -0.09 -0.06 -0.02 -0.02 -0.09 2 9 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.04 -0.08 3 9 0.01 0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 -0.09 4 8 0.02 0.04 0.01 -0.08 -0.12 -0.06 0.02 0.24 0.28 5 7 0.02 -0.11 -0.05 -0.04 0.18 0.09 0.11 -0.18 -0.01 6 7 0.01 -0.07 -0.03 -0.02 0.12 0.05 0.14 -0.07 0.00 7 7 -0.07 0.00 0.02 0.12 0.00 -0.03 -0.09 0.03 0.01 8 7 0.06 0.17 0.07 0.01 0.01 -0.03 -0.01 -0.02 -0.05 9 7 -0.09 -0.09 -0.07 -0.02 -0.09 -0.01 0.03 -0.04 0.02 10 6 -0.05 0.01 0.02 0.07 -0.01 -0.03 0.01 0.07 0.01 11 6 -0.03 -0.09 -0.03 0.04 0.14 0.05 -0.02 -0.15 0.00 12 6 0.00 -0.03 -0.01 0.01 0.04 0.02 -0.03 0.03 0.03 13 6 0.00 0.01 0.01 -0.02 -0.01 -0.01 -0.05 0.03 0.05 14 6 0.01 0.03 0.01 -0.05 -0.04 -0.03 -0.03 -0.02 -0.01 15 6 0.12 0.14 -0.13 -0.09 -0.15 0.09 -0.16 -0.12 0.10 16 6 0.01 0.04 0.03 -0.02 -0.05 -0.04 -0.02 -0.02 -0.04 17 6 0.08 0.09 0.09 0.08 0.23 0.05 0.02 0.12 -0.02 18 6 0.06 0.10 0.04 0.04 0.10 0.00 0.01 0.04 -0.02 19 6 0.02 0.18 0.00 0.05 0.11 0.04 0.04 0.01 0.05 20 6 -0.03 -0.10 -0.03 -0.01 -0.06 -0.03 0.01 -0.01 -0.03 21 6 -0.10 -0.14 -0.05 -0.05 -0.12 -0.04 0.01 -0.03 -0.03 22 6 -0.04 0.03 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 23 6 0.03 0.19 0.01 0.06 0.12 0.04 0.03 0.01 0.04 24 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.02 -0.02 0.03 25 6 -0.07 -0.16 -0.05 -0.03 -0.13 -0.02 0.02 -0.04 0.00 26 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.02 27 6 -0.02 -0.05 -0.02 0.03 0.04 0.01 0.02 0.01 0.01 28 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.01 0.01 -0.01 29 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 31 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 32 1 -0.07 0.07 0.04 0.11 -0.11 -0.08 0.00 0.20 0.02 33 1 -0.04 -0.13 -0.04 0.06 0.21 0.07 -0.08 -0.24 0.00 34 1 0.06 0.10 0.04 -0.09 -0.11 -0.05 -0.11 0.15 0.22 35 1 0.02 0.03 0.01 -0.06 -0.07 -0.04 -0.02 -0.01 -0.02 36 1 0.10 0.03 0.09 0.10 0.34 0.09 0.02 0.20 -0.01 37 1 -0.15 -0.22 -0.09 -0.09 -0.20 -0.06 -0.01 -0.06 -0.04 38 1 -0.04 0.03 -0.01 -0.03 0.02 -0.01 -0.02 0.01 -0.01 39 1 0.00 0.00 0.02 0.01 -0.02 0.03 0.02 -0.03 0.03 40 1 -0.11 -0.23 -0.06 -0.04 -0.20 -0.03 0.04 -0.07 0.00 41 1 -0.03 -0.06 -0.02 0.03 0.05 0.02 0.03 0.03 0.02 42 1 0.02 0.03 0.01 -0.01 -0.03 -0.01 0.02 0.00 -0.01 43 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 44 1 0.02 0.00 -0.01 -0.04 -0.01 0.02 0.09 0.18 0.00 45 1 -0.01 -0.02 -0.01 0.02 0.02 0.02 -0.12 0.06 0.03 46 1 0.06 0.09 -0.05 -0.03 -0.08 0.06 -0.16 -0.13 0.07 47 1 0.05 0.15 -0.41 -0.03 -0.17 0.31 -0.15 -0.07 0.32 48 1 0.35 0.30 -0.08 -0.26 -0.29 0.05 -0.30 -0.26 0.06 25 26 27 A A A Frequencies -- 313.9012 341.1380 378.0314 Red. masses -- 7.2523 8.7252 4.1658 Frc consts -- 0.4210 0.5983 0.3508 IR Inten -- 4.1998 4.9046 4.1278 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.01 0.06 0.07 -0.02 0.00 0.01 0.06 0.07 2 9 0.02 -0.06 0.13 0.19 -0.21 0.29 0.01 0.07 0.01 3 9 0.05 -0.08 0.13 0.08 -0.07 0.07 -0.03 -0.05 0.02 4 8 0.30 0.25 -0.22 -0.23 0.16 -0.15 0.02 0.00 0.05 5 7 -0.01 0.00 -0.03 0.06 -0.08 0.07 0.02 0.02 0.09 6 7 -0.02 -0.02 -0.02 0.11 0.00 0.06 0.08 0.05 0.07 7 7 0.00 0.00 0.01 -0.05 0.01 -0.03 0.02 0.01 -0.04 8 7 -0.11 0.02 -0.05 0.04 -0.06 -0.02 0.02 0.14 0.04 9 7 0.07 -0.04 0.03 -0.03 0.02 0.00 -0.01 -0.01 0.00 10 6 -0.02 -0.02 0.01 0.04 0.06 -0.01 0.07 0.04 -0.03 11 6 0.00 0.00 -0.02 -0.03 -0.09 0.04 0.00 0.01 0.06 12 6 0.03 -0.05 -0.02 -0.07 0.11 0.00 -0.04 0.05 -0.10 13 6 0.09 0.01 -0.07 -0.21 0.15 -0.11 0.00 -0.07 -0.04 14 6 0.06 -0.03 -0.04 -0.13 0.02 -0.02 0.00 -0.16 -0.10 15 6 -0.10 -0.05 -0.02 0.01 -0.02 0.04 -0.06 -0.16 -0.19 16 6 -0.11 0.02 -0.03 0.04 -0.03 -0.01 -0.01 -0.01 -0.03 17 6 -0.03 0.07 0.04 0.03 -0.02 0.00 -0.02 -0.15 -0.03 18 6 -0.04 0.03 -0.03 0.02 -0.03 0.00 0.02 0.03 0.01 19 6 0.03 -0.02 0.08 0.01 0.00 -0.05 0.02 0.03 -0.01 20 6 0.02 0.00 -0.06 -0.04 0.01 0.07 0.00 0.02 0.02 21 6 0.03 -0.01 -0.06 -0.02 0.00 0.07 -0.01 -0.01 0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.02 0.01 23 6 0.03 -0.02 0.06 0.00 0.00 -0.03 0.01 0.02 0.00 24 6 0.03 -0.02 0.05 -0.03 0.02 -0.03 -0.01 0.00 -0.01 25 6 0.05 -0.03 0.00 -0.06 0.03 0.02 -0.03 -0.01 0.01 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.12 -0.02 -0.05 -0.02 27 6 -0.02 0.03 -0.02 0.00 0.02 -0.05 0.03 0.06 0.02 28 6 0.00 0.01 0.00 0.02 0.01 -0.05 0.02 0.07 0.02 29 6 -0.01 0.02 0.00 0.02 0.02 -0.07 0.01 0.06 0.02 30 6 -0.03 0.01 0.01 -0.03 0.05 -0.09 -0.04 -0.05 -0.01 31 6 -0.03 0.00 0.01 0.01 0.02 -0.09 -0.05 -0.07 -0.02 32 1 -0.02 -0.03 0.02 0.06 0.14 -0.05 0.10 0.05 -0.08 33 1 0.02 0.02 -0.02 -0.09 -0.15 0.06 -0.05 -0.01 0.10 34 1 0.48 0.21 -0.22 -0.11 0.20 -0.12 -0.02 0.04 0.07 35 1 0.14 0.05 -0.11 -0.25 -0.12 0.05 0.00 -0.17 -0.14 36 1 0.03 0.10 0.08 0.03 -0.01 0.00 -0.03 -0.29 -0.07 37 1 0.02 -0.02 -0.06 -0.02 -0.01 0.10 -0.01 -0.01 0.03 38 1 -0.05 0.03 -0.02 0.06 -0.03 0.04 0.00 -0.04 0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 -0.02 -0.01 -0.02 40 1 0.10 -0.06 0.01 -0.11 0.06 0.02 -0.05 -0.03 0.00 41 1 -0.01 0.05 -0.03 -0.01 0.03 -0.04 0.05 0.09 0.02 42 1 -0.03 0.03 0.00 0.03 0.02 -0.07 0.01 0.08 0.03 43 1 -0.02 0.02 -0.01 0.00 0.05 -0.14 -0.05 -0.05 0.00 44 1 -0.03 -0.09 0.06 0.06 0.29 0.07 0.10 0.11 -0.35 45 1 0.11 -0.12 -0.03 -0.15 0.02 -0.04 -0.33 0.16 -0.10 46 1 -0.09 -0.07 -0.17 0.00 0.02 0.19 -0.09 -0.23 -0.28 47 1 -0.08 -0.03 0.14 0.00 -0.03 -0.04 -0.10 -0.11 -0.21 48 1 -0.28 -0.07 -0.03 0.14 -0.09 0.01 -0.09 -0.07 -0.17 28 29 30 A A A Frequencies -- 388.8848 397.5588 404.5961 Red. masses -- 4.6787 2.8193 5.8867 Frc consts -- 0.4169 0.2625 0.5678 IR Inten -- 3.7972 4.3950 6.2258 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 -0.02 -0.01 -0.01 0.01 0.00 -0.01 2 9 0.05 0.11 0.03 -0.03 -0.04 -0.02 0.10 -0.05 0.02 3 9 -0.05 -0.09 0.00 0.03 0.01 0.09 0.04 -0.11 0.20 4 8 0.02 -0.06 -0.04 0.03 -0.09 0.01 0.00 -0.06 0.26 5 7 0.01 -0.03 0.05 0.02 -0.03 0.06 -0.02 0.03 -0.04 6 7 0.02 -0.01 0.03 0.04 0.00 0.05 -0.05 0.00 -0.03 7 7 -0.05 -0.02 -0.02 -0.05 -0.01 -0.03 0.03 0.00 0.02 8 7 -0.02 -0.08 -0.01 -0.02 -0.03 0.01 0.00 0.02 0.03 9 7 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 10 6 -0.01 0.01 -0.01 0.01 0.02 -0.02 -0.02 -0.03 0.01 11 6 -0.04 -0.05 0.02 -0.04 -0.05 0.04 0.02 0.04 -0.02 12 6 -0.01 0.05 -0.11 -0.03 0.07 -0.15 0.04 -0.08 0.07 13 6 0.04 -0.01 0.00 0.06 -0.03 0.00 0.05 -0.04 0.04 14 6 0.03 0.10 0.08 0.04 0.02 0.02 0.03 -0.01 0.00 15 6 0.06 0.13 0.10 0.01 0.03 0.03 -0.01 0.00 -0.01 16 6 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.01 17 6 0.00 0.10 0.03 0.00 0.04 0.02 -0.01 0.00 0.01 18 6 -0.02 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 0.02 19 6 -0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.01 21 6 0.01 0.01 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.02 22 6 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 23 6 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 24 6 0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 25 6 0.03 0.01 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.01 26 6 -0.04 -0.09 -0.03 0.03 0.01 0.01 0.02 0.00 -0.03 27 6 0.02 0.05 0.01 -0.01 0.04 -0.03 -0.09 0.10 -0.16 28 6 0.07 0.14 0.04 -0.07 -0.03 -0.05 -0.10 0.14 -0.15 29 6 0.09 0.18 0.06 -0.10 -0.08 -0.08 -0.07 0.17 -0.21 30 6 -0.10 -0.17 -0.05 0.04 0.12 0.05 -0.07 0.02 -0.10 31 6 -0.10 -0.19 -0.06 0.06 0.09 0.04 0.02 -0.02 -0.08 32 1 0.00 0.04 -0.04 0.03 0.07 -0.06 -0.03 -0.07 0.03 33 1 -0.09 -0.09 0.04 -0.09 -0.10 0.06 0.05 0.08 -0.03 34 1 0.04 -0.04 -0.03 -0.02 -0.09 0.00 -0.24 -0.13 0.20 35 1 0.05 0.13 0.10 0.06 0.05 0.02 0.05 0.01 0.00 36 1 0.00 0.19 0.05 0.00 0.07 0.03 -0.03 -0.01 -0.01 37 1 0.01 0.01 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.03 38 1 -0.01 0.05 -0.01 0.00 0.03 -0.01 -0.02 0.00 -0.01 39 1 0.03 0.00 0.02 0.02 0.00 0.01 0.02 0.00 0.02 40 1 0.06 0.02 -0.01 0.03 0.01 0.00 0.02 -0.02 -0.01 41 1 0.03 0.04 -0.01 0.03 0.07 -0.06 -0.01 0.08 -0.31 42 1 0.14 0.31 0.11 -0.18 -0.15 -0.11 -0.12 0.23 -0.20 43 1 -0.14 -0.21 -0.05 0.05 0.16 0.10 -0.15 -0.01 0.00 44 1 0.12 0.08 -0.38 0.16 0.12 -0.56 -0.09 -0.16 0.29 45 1 -0.30 0.17 -0.11 -0.47 0.28 -0.14 0.30 -0.19 0.07 46 1 0.08 0.16 0.14 0.02 0.03 0.01 -0.02 -0.03 -0.04 47 1 0.08 0.09 0.07 0.02 0.03 0.05 -0.02 0.02 0.00 48 1 0.10 0.11 0.09 -0.01 0.02 0.03 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 410.1629 436.2868 464.1100 Red. masses -- 2.9896 5.4541 12.5371 Frc consts -- 0.2963 0.6117 1.5911 IR Inten -- 0.0399 1.9013 1.7332 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.03 -0.07 0.01 -0.02 0.01 2 9 0.00 0.00 0.00 0.03 -0.01 0.02 -0.35 0.10 0.25 3 9 0.00 0.00 0.00 0.00 0.01 -0.04 0.39 -0.15 -0.21 4 8 0.00 0.00 -0.01 -0.06 0.02 -0.04 -0.02 -0.02 0.14 5 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 0.06 0.25 -0.01 0.01 0.01 9 7 0.00 0.00 0.00 0.03 0.05 -0.05 0.00 0.02 0.00 10 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 -0.02 0.01 0.03 0.02 -0.03 -0.02 13 6 0.00 0.00 0.00 -0.08 0.00 0.00 0.04 -0.01 -0.04 14 6 0.00 0.01 0.00 0.01 -0.12 0.07 0.02 0.02 -0.02 15 6 0.00 0.01 0.01 -0.01 -0.03 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.06 -0.06 0.10 0.00 0.03 0.00 17 6 0.00 0.01 0.00 -0.14 0.08 0.10 0.01 0.03 0.02 18 6 0.00 0.00 0.00 -0.11 -0.02 0.15 0.00 -0.01 0.00 19 6 0.01 0.01 0.00 -0.16 -0.08 0.07 -0.03 -0.05 -0.01 20 6 0.00 0.00 0.00 0.05 -0.15 -0.11 -0.02 -0.05 0.00 21 6 0.09 0.19 0.03 0.07 0.01 -0.14 0.00 -0.01 0.01 22 6 -0.09 -0.19 -0.03 0.00 0.09 -0.06 0.01 0.03 0.01 23 6 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.01 -0.01 0.00 24 6 0.09 0.19 0.03 0.12 0.03 0.02 0.01 0.03 0.00 25 6 -0.09 -0.19 -0.03 0.15 -0.04 -0.09 0.00 -0.01 0.00 26 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.07 0.08 -0.08 27 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.05 0.09 -0.19 28 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.25 -0.05 -0.26 29 6 0.00 0.00 0.00 0.01 -0.04 -0.01 0.06 -0.03 0.01 30 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.00 -0.05 0.11 31 6 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.26 0.10 0.17 32 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 33 1 0.00 0.00 0.00 0.02 0.02 0.01 -0.01 0.01 0.01 34 1 0.01 0.00 0.00 0.12 0.23 0.09 -0.23 -0.11 0.07 35 1 0.00 0.01 0.01 -0.05 -0.17 0.14 0.02 0.02 -0.03 36 1 0.00 -0.02 -0.01 -0.28 0.09 0.02 0.01 0.03 0.02 37 1 0.20 0.41 0.05 0.08 0.13 -0.23 0.01 0.02 0.01 38 1 -0.19 -0.40 -0.05 -0.01 0.22 -0.05 0.04 0.07 0.02 39 1 0.20 0.41 0.06 0.20 0.10 0.14 0.03 0.07 0.01 40 1 -0.19 -0.40 -0.06 0.25 0.00 -0.07 0.01 0.02 0.01 41 1 0.00 0.00 0.00 0.02 0.06 0.06 -0.15 0.07 -0.01 42 1 0.00 0.00 0.00 0.03 -0.07 -0.02 -0.23 0.12 0.02 43 1 0.00 0.00 0.00 0.06 0.07 -0.04 0.10 -0.05 -0.10 44 1 0.00 0.00 -0.01 -0.03 0.02 0.10 -0.01 -0.04 0.04 45 1 -0.01 0.01 0.00 0.03 -0.01 0.03 0.06 -0.09 -0.04 46 1 0.00 0.01 0.01 -0.04 -0.10 -0.17 -0.01 -0.01 0.00 47 1 0.00 0.00 0.01 -0.05 -0.01 -0.20 0.00 0.01 0.02 48 1 0.00 0.00 0.01 0.02 0.14 -0.02 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 471.2213 480.1038 534.9476 Red. masses -- 5.6136 3.4136 5.5072 Frc consts -- 0.7344 0.4636 0.9286 IR Inten -- 3.0834 2.9077 17.4957 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.04 0.00 0.01 0.00 0.11 -0.03 0.05 2 9 -0.01 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.05 3 9 0.04 -0.01 -0.03 0.00 -0.01 -0.01 0.04 -0.03 0.01 4 8 -0.01 0.00 -0.01 -0.01 -0.03 -0.03 -0.03 0.00 -0.07 5 7 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 8 7 -0.04 -0.11 0.06 -0.01 -0.01 0.04 0.02 0.00 0.01 9 7 -0.05 -0.11 -0.04 -0.01 -0.01 -0.02 0.17 -0.10 0.14 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 -0.03 0.05 0.01 -0.03 0.04 0.05 13 6 -0.02 -0.01 0.02 0.02 0.03 0.02 -0.04 0.00 0.06 14 6 0.00 -0.02 0.09 0.03 -0.02 -0.01 -0.06 -0.02 0.04 15 6 0.01 0.05 0.04 -0.02 -0.04 -0.01 0.00 0.00 0.01 16 6 0.00 -0.09 0.04 0.01 -0.02 0.01 0.01 -0.06 0.00 17 6 -0.10 -0.10 -0.02 -0.04 -0.02 0.02 -0.05 -0.01 0.04 18 6 -0.03 0.04 0.08 -0.02 0.00 0.04 -0.08 0.05 -0.04 19 6 0.08 0.30 0.09 0.00 0.06 0.02 0.12 -0.08 0.16 20 6 0.17 0.25 0.01 0.04 0.03 0.00 -0.13 0.08 -0.12 21 6 0.05 0.03 -0.05 0.02 0.01 -0.02 -0.07 0.05 -0.16 22 6 -0.09 -0.16 -0.05 -0.01 -0.03 -0.01 -0.04 0.04 -0.16 23 6 0.03 0.07 0.01 0.00 0.01 0.00 0.05 -0.03 0.04 24 6 -0.04 -0.19 -0.03 0.01 -0.04 -0.01 -0.13 0.07 -0.03 25 6 0.08 0.02 -0.03 0.03 0.00 -0.01 -0.14 0.08 -0.06 26 6 -0.05 -0.05 -0.02 0.10 0.18 0.07 0.04 -0.03 0.06 27 6 0.01 0.06 0.00 -0.08 -0.14 -0.05 0.00 0.02 -0.06 28 6 0.01 -0.02 -0.03 0.04 0.07 0.02 -0.01 0.02 -0.07 29 6 0.00 -0.04 -0.03 0.05 0.09 0.03 -0.04 0.04 -0.03 30 6 0.04 0.05 0.01 -0.08 -0.15 -0.06 0.02 -0.05 0.09 31 6 -0.05 -0.04 -0.02 0.11 0.19 0.07 0.05 -0.05 0.08 32 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.01 0.01 33 1 0.00 0.00 0.00 0.00 -0.03 -0.02 0.02 -0.02 -0.02 34 1 0.06 0.06 0.02 -0.03 -0.11 -0.07 0.32 0.42 0.19 35 1 -0.01 -0.02 0.14 0.02 -0.04 -0.01 -0.07 -0.03 0.07 36 1 -0.16 -0.08 -0.05 -0.07 -0.01 0.00 -0.05 -0.05 0.03 37 1 -0.04 -0.11 -0.10 0.00 -0.01 -0.04 -0.05 0.04 -0.10 38 1 -0.22 -0.38 -0.09 -0.04 -0.06 -0.02 -0.17 0.11 -0.18 39 1 -0.14 -0.43 -0.02 0.00 -0.08 0.01 -0.17 0.10 -0.17 40 1 0.03 -0.13 -0.05 0.03 -0.02 -0.02 -0.09 0.05 -0.05 41 1 0.06 0.15 0.05 -0.26 -0.45 -0.17 0.05 0.02 -0.15 42 1 -0.02 -0.02 -0.02 0.01 0.02 0.00 -0.15 0.11 -0.02 43 1 0.11 0.15 0.03 -0.28 -0.50 -0.18 -0.04 -0.06 0.19 44 1 0.00 0.00 0.01 0.03 0.07 -0.13 -0.01 0.04 0.01 45 1 0.01 0.00 0.01 -0.14 0.15 0.02 -0.05 0.10 0.07 46 1 0.01 0.04 0.02 -0.03 -0.08 -0.06 0.02 0.04 0.04 47 1 0.01 0.03 -0.02 -0.03 -0.01 0.04 0.01 -0.04 -0.04 48 1 0.04 0.11 0.06 -0.07 -0.05 -0.01 0.03 0.02 0.02 37 38 39 A A A Frequencies -- 541.1865 565.6472 567.9731 Red. masses -- 4.4518 6.0830 3.1316 Frc consts -- 0.7682 1.1467 0.5952 IR Inten -- 21.1837 7.0842 12.4704 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 -0.04 0.03 0.00 0.00 -0.01 0.02 -0.01 -0.01 2 9 0.00 -0.04 0.10 0.00 -0.01 0.00 -0.02 0.01 -0.04 3 9 -0.07 0.04 -0.02 0.00 -0.01 -0.01 -0.02 -0.03 0.03 4 8 0.05 -0.02 0.12 0.00 0.00 0.01 -0.02 0.05 0.03 5 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 7 -0.01 0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.04 7 7 0.00 -0.01 -0.01 0.01 0.00 0.00 0.02 -0.01 -0.02 8 7 -0.03 -0.02 0.02 0.00 0.02 0.03 -0.02 -0.01 -0.01 9 7 0.08 -0.06 0.06 -0.09 -0.03 0.10 -0.01 -0.02 -0.04 10 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.02 0.00 -0.01 11 6 -0.02 0.01 0.02 0.00 0.01 0.01 -0.01 0.03 0.04 12 6 0.05 -0.07 -0.09 0.00 -0.02 -0.02 0.04 -0.11 -0.11 13 6 0.06 -0.01 -0.08 -0.02 -0.02 -0.01 -0.03 -0.04 -0.12 14 6 0.09 0.02 -0.02 -0.01 -0.02 0.03 -0.08 0.04 -0.03 15 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.03 0.01 16 6 0.03 0.06 0.01 0.01 0.01 0.02 0.00 0.05 0.00 17 6 -0.04 0.01 0.05 -0.01 0.04 0.02 0.00 0.02 0.02 18 6 -0.06 0.00 0.00 -0.02 -0.04 -0.01 -0.02 -0.04 -0.01 19 6 0.06 0.00 0.09 0.37 0.05 -0.35 -0.04 0.11 0.08 20 6 -0.06 0.04 -0.06 0.03 -0.08 -0.10 -0.02 -0.04 0.02 21 6 -0.02 0.04 -0.08 0.06 0.03 -0.07 0.01 0.02 0.04 22 6 -0.02 0.01 -0.09 -0.12 0.00 0.15 0.02 -0.03 -0.02 23 6 0.02 -0.03 0.01 -0.14 -0.08 0.10 -0.01 -0.07 -0.04 24 6 -0.06 0.02 -0.02 -0.15 0.02 0.14 0.03 -0.03 -0.03 25 6 -0.06 0.05 -0.03 0.07 0.04 -0.06 0.01 0.02 0.02 26 6 -0.08 0.06 -0.10 -0.02 -0.02 -0.01 0.00 -0.10 -0.07 27 6 -0.01 -0.03 0.09 -0.01 -0.01 0.00 0.04 -0.05 -0.02 28 6 0.03 -0.02 0.12 0.03 0.05 0.02 0.07 0.14 0.06 29 6 0.07 -0.06 0.03 0.00 -0.01 -0.01 -0.06 -0.03 0.04 30 6 -0.03 0.08 -0.17 0.00 0.00 -0.01 -0.03 0.01 0.06 31 6 -0.07 0.12 -0.13 0.02 0.04 0.01 0.06 0.08 0.06 32 1 0.01 -0.02 -0.02 0.01 0.00 -0.01 0.04 -0.01 -0.03 33 1 -0.03 0.03 0.04 0.00 0.01 0.01 -0.03 0.06 0.07 34 1 -0.33 -0.38 -0.11 0.12 0.23 0.14 0.13 0.50 0.27 35 1 0.11 0.03 -0.04 -0.02 -0.02 0.04 -0.08 0.05 -0.02 36 1 -0.04 0.04 0.06 -0.02 0.03 0.01 -0.01 0.07 0.02 37 1 -0.01 0.05 -0.04 0.10 0.25 -0.20 0.07 0.10 0.08 38 1 -0.09 0.04 -0.09 -0.20 0.22 0.15 0.10 0.03 0.00 39 1 -0.08 0.04 -0.09 -0.05 0.11 0.29 0.06 0.05 -0.04 40 1 -0.03 0.05 -0.02 0.29 0.12 -0.02 0.02 0.13 0.03 41 1 -0.12 -0.06 0.23 -0.03 -0.05 -0.02 -0.02 -0.17 -0.09 42 1 0.25 -0.22 0.00 -0.04 -0.10 -0.04 -0.23 -0.25 -0.05 43 1 0.05 0.06 -0.37 -0.03 -0.05 -0.03 -0.13 -0.16 0.03 44 1 0.03 -0.09 -0.05 -0.01 -0.03 0.00 -0.03 -0.12 0.08 45 1 0.06 -0.14 -0.11 0.01 -0.03 -0.02 0.15 -0.28 -0.15 46 1 -0.02 -0.06 -0.06 0.01 0.01 -0.01 0.05 0.12 0.11 47 1 -0.02 0.06 0.04 0.00 -0.01 -0.05 0.05 -0.05 -0.05 48 1 -0.04 0.01 -0.01 0.02 0.06 0.01 0.08 0.00 0.00 40 41 42 A A A Frequencies -- 568.6658 581.9440 584.1176 Red. masses -- 3.8876 3.9048 1.5614 Frc consts -- 0.7407 0.7791 0.3139 IR Inten -- 3.2880 27.9841 149.9397 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.01 0.09 -0.04 0.00 0.00 0.00 0.01 2 9 0.00 0.02 -0.02 -0.01 0.03 -0.06 -0.01 0.00 0.02 3 9 0.02 0.01 0.02 0.01 -0.01 0.05 0.00 0.02 0.01 4 8 -0.03 0.00 -0.02 -0.04 0.07 -0.01 -0.02 -0.07 0.02 5 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 6 7 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 0.00 7 7 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 8 7 -0.03 0.02 0.02 -0.11 -0.04 0.05 -0.01 -0.02 0.00 9 7 -0.03 -0.07 -0.04 0.00 0.05 0.01 -0.01 0.01 -0.01 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.01 12 6 -0.01 0.05 0.04 0.02 -0.02 -0.05 0.03 -0.01 -0.02 13 6 0.02 0.06 -0.01 0.01 0.05 -0.11 0.04 0.02 -0.02 14 6 0.05 0.02 -0.09 0.00 0.06 -0.11 0.02 0.03 -0.05 15 6 -0.01 -0.05 -0.05 0.00 -0.02 -0.03 -0.01 -0.01 0.00 16 6 0.03 0.11 0.00 0.00 0.12 0.00 0.01 -0.01 -0.03 17 6 -0.01 0.05 0.05 -0.09 -0.01 0.09 -0.01 0.00 0.01 18 6 -0.05 -0.07 0.00 -0.08 -0.02 0.07 -0.01 -0.02 0.00 19 6 0.05 0.23 0.09 -0.02 -0.13 -0.08 -0.01 -0.01 -0.01 20 6 -0.06 -0.11 0.00 0.08 0.09 -0.01 0.02 0.01 0.01 21 6 0.03 0.06 0.03 0.04 -0.03 -0.03 0.01 -0.01 0.01 22 6 0.01 -0.04 -0.02 -0.02 0.00 0.05 0.00 -0.01 0.01 23 6 -0.07 -0.17 -0.04 0.03 0.13 0.05 0.01 0.02 0.01 24 6 0.01 -0.04 -0.03 -0.02 0.00 0.03 0.00 -0.01 0.00 25 6 0.03 0.07 0.02 0.02 -0.03 -0.05 0.01 -0.01 0.00 26 6 0.07 0.06 0.02 0.09 0.00 -0.04 0.04 0.08 0.00 27 6 0.04 0.01 -0.01 0.08 -0.02 -0.02 0.01 0.00 0.02 28 6 -0.08 -0.12 -0.06 -0.03 -0.04 -0.02 -0.05 -0.10 -0.01 29 6 -0.01 0.04 0.03 -0.06 0.02 0.08 0.03 0.02 0.02 30 6 -0.01 -0.02 0.04 -0.04 -0.01 0.09 -0.03 0.00 -0.04 31 6 -0.03 -0.10 0.00 0.01 -0.05 0.04 -0.03 0.00 -0.03 32 1 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 33 1 0.01 -0.04 -0.03 -0.02 0.01 0.03 0.00 -0.02 -0.01 34 1 -0.18 -0.27 -0.18 -0.29 -0.31 -0.22 0.31 0.74 0.46 35 1 0.04 0.00 -0.13 -0.01 0.04 -0.14 0.02 0.03 -0.05 36 1 -0.02 0.10 0.06 -0.17 0.14 0.08 -0.01 0.03 0.02 37 1 0.17 0.31 0.08 -0.09 -0.24 -0.11 -0.01 -0.05 0.00 38 1 0.15 0.17 0.01 -0.17 -0.20 0.01 -0.02 -0.05 0.01 39 1 0.11 0.18 -0.01 -0.11 -0.22 0.06 -0.01 -0.05 0.01 40 1 0.13 0.33 0.05 -0.03 -0.26 -0.07 -0.01 -0.04 -0.01 41 1 0.11 0.12 0.01 0.12 0.01 -0.04 0.03 0.06 0.06 42 1 0.08 0.28 0.11 -0.08 0.12 0.11 0.15 0.14 0.07 43 1 0.05 0.12 0.13 -0.05 0.03 0.17 0.02 0.06 -0.06 44 1 -0.01 0.07 0.05 -0.02 0.00 0.11 0.02 -0.04 -0.03 45 1 0.00 0.04 0.04 0.12 -0.18 -0.09 0.00 -0.01 -0.02 46 1 -0.04 -0.11 -0.07 -0.01 -0.02 0.01 -0.01 0.00 0.04 47 1 -0.04 0.02 0.04 0.00 0.00 0.04 -0.01 0.02 0.07 48 1 -0.06 -0.12 -0.07 -0.01 -0.13 -0.07 -0.03 -0.10 -0.03 43 44 45 A A A Frequencies -- 624.5383 635.1890 646.3411 Red. masses -- 4.1925 5.6780 4.6320 Frc consts -- 0.9635 1.3497 1.1401 IR Inten -- 2.2977 3.9601 9.5580 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.03 0.01 0.17 -0.04 -0.02 -0.05 0.02 0.04 2 9 0.01 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.02 3 9 0.00 -0.01 -0.01 -0.03 0.01 -0.04 0.00 -0.03 0.01 4 8 -0.06 -0.03 -0.01 0.11 -0.06 -0.03 -0.07 -0.04 0.00 5 7 -0.01 0.01 0.01 -0.03 0.05 0.04 -0.05 0.10 0.09 6 7 0.02 -0.02 -0.02 0.02 -0.04 -0.06 0.04 -0.09 -0.08 7 7 -0.01 0.01 0.01 -0.01 0.03 0.03 -0.05 0.04 0.05 8 7 0.06 -0.05 -0.01 -0.18 0.07 -0.03 0.02 -0.03 0.01 9 7 0.02 0.00 0.02 -0.04 0.02 -0.04 0.01 -0.01 0.00 10 6 0.00 0.01 0.01 -0.01 0.01 0.01 -0.03 0.01 0.02 11 6 0.01 -0.02 -0.02 0.03 -0.04 -0.05 0.03 -0.09 -0.09 12 6 -0.04 0.05 0.07 -0.04 0.06 0.11 0.00 0.10 0.06 13 6 -0.03 0.01 0.02 0.03 -0.04 0.12 0.06 0.11 -0.04 14 6 0.11 -0.06 0.01 -0.09 0.06 -0.09 0.18 0.07 -0.07 15 6 0.01 -0.07 -0.09 -0.01 -0.01 -0.03 0.01 0.00 0.01 16 6 0.15 0.29 0.12 -0.16 0.10 -0.07 0.05 -0.13 -0.09 17 6 0.05 0.06 -0.02 -0.06 0.00 0.07 -0.01 -0.03 0.00 18 6 -0.02 -0.19 -0.08 -0.08 -0.04 -0.02 0.02 0.10 0.06 19 6 0.01 -0.04 -0.01 -0.05 0.03 -0.01 -0.01 0.01 0.03 20 6 0.01 0.06 0.02 0.02 0.00 0.01 0.01 -0.02 -0.02 21 6 -0.03 0.06 0.00 0.07 -0.02 0.05 0.03 -0.04 -0.01 22 6 -0.03 -0.02 -0.05 0.04 -0.04 0.07 0.01 0.01 0.03 23 6 0.04 0.07 0.00 0.00 0.01 0.01 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.02 -0.02 0.02 -0.04 0.04 -0.01 25 6 0.00 0.03 0.03 0.03 0.00 0.01 -0.01 -0.01 -0.06 26 6 -0.04 -0.04 0.01 -0.10 -0.04 0.07 0.03 -0.03 -0.08 27 6 -0.04 -0.01 -0.01 -0.13 0.01 0.01 0.04 -0.11 -0.03 28 6 0.05 0.09 0.02 0.07 0.14 0.04 0.10 0.16 0.07 29 6 -0.01 -0.03 -0.03 0.04 -0.07 -0.12 -0.10 -0.08 0.04 30 6 0.04 0.02 0.02 0.12 0.02 -0.04 -0.03 0.12 0.04 31 6 0.00 -0.02 0.00 -0.03 -0.04 -0.02 -0.06 -0.08 -0.05 32 1 0.00 0.01 0.01 -0.02 0.01 0.03 -0.03 0.02 0.03 33 1 0.04 -0.05 -0.06 0.09 -0.12 -0.14 0.12 -0.26 -0.24 34 1 0.11 0.22 0.13 0.29 0.14 0.10 -0.12 0.07 0.04 35 1 0.08 -0.12 -0.04 0.02 0.15 -0.23 0.14 0.03 -0.03 36 1 0.19 0.43 0.15 -0.15 0.17 0.06 -0.04 -0.27 -0.07 37 1 -0.10 -0.10 0.01 0.05 -0.07 0.05 0.06 0.03 -0.03 38 1 -0.11 -0.20 -0.07 0.05 -0.09 0.07 0.03 0.10 0.04 39 1 -0.10 -0.19 -0.06 0.01 -0.05 0.04 0.00 0.10 0.02 40 1 -0.08 -0.10 0.01 0.02 -0.03 0.00 0.03 0.04 -0.05 41 1 -0.06 -0.06 -0.04 -0.17 -0.06 -0.02 -0.01 -0.19 -0.06 42 1 -0.09 -0.14 -0.07 -0.02 -0.25 -0.18 -0.20 -0.26 -0.03 43 1 0.02 0.00 0.02 0.13 0.02 -0.07 -0.02 0.14 0.05 44 1 -0.04 0.06 0.09 0.01 0.03 -0.11 -0.04 0.09 0.17 45 1 0.00 0.07 0.08 -0.18 0.25 0.15 0.05 -0.04 0.03 46 1 -0.06 -0.22 -0.27 0.03 0.08 0.09 -0.08 -0.14 -0.01 47 1 -0.08 0.04 -0.11 0.04 -0.07 0.02 -0.07 0.19 0.26 48 1 -0.06 0.11 -0.03 0.01 -0.15 -0.07 -0.12 -0.19 -0.05 46 47 48 A A A Frequencies -- 659.8241 666.8368 693.9631 Red. masses -- 7.1189 4.2542 3.6256 Frc consts -- 1.8261 1.1146 1.0287 IR Inten -- 1.7841 22.2633 26.0848 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 4 8 -0.01 0.00 0.00 0.04 0.02 0.02 -0.01 0.00 0.00 5 7 0.04 -0.06 -0.06 -0.13 0.16 0.18 0.04 -0.05 -0.05 6 7 -0.03 0.04 0.04 0.10 -0.08 -0.10 -0.09 0.14 0.15 7 7 0.01 -0.03 -0.03 -0.01 0.12 0.09 -0.11 0.16 0.17 8 7 0.04 -0.03 -0.04 0.02 0.00 -0.01 0.00 -0.01 0.00 9 7 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.04 0.03 0.00 0.10 -0.18 -0.18 11 6 -0.03 0.05 0.05 0.11 -0.12 -0.11 0.03 -0.08 -0.07 12 6 0.01 0.00 0.00 -0.08 -0.09 -0.04 0.03 0.02 -0.02 13 6 -0.02 -0.01 0.02 -0.02 -0.07 -0.04 0.00 0.01 0.00 14 6 0.01 -0.02 0.02 -0.10 -0.04 0.06 0.02 0.01 -0.01 15 6 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 16 6 0.05 0.07 0.03 -0.01 0.04 0.06 0.01 0.00 0.00 17 6 0.04 -0.01 -0.03 0.02 0.01 -0.02 0.00 0.00 0.00 18 6 0.03 0.00 -0.02 0.01 -0.03 -0.02 0.00 0.01 0.01 19 6 -0.14 0.04 0.19 -0.02 0.00 0.03 0.00 0.00 0.00 20 6 0.05 -0.02 -0.07 0.01 0.00 -0.01 0.00 0.00 0.00 21 6 0.30 -0.14 0.03 0.04 -0.01 0.01 0.00 0.00 0.00 22 6 0.10 -0.09 0.28 0.01 -0.02 0.04 0.00 0.00 0.00 23 6 -0.05 0.01 0.06 0.00 0.01 0.01 0.00 0.00 0.00 24 6 -0.28 0.15 -0.06 -0.05 0.02 -0.01 0.00 0.00 0.00 25 6 -0.08 0.09 -0.33 -0.01 0.02 -0.05 0.00 0.00 0.00 26 6 -0.02 0.00 0.03 -0.01 -0.04 -0.03 0.00 0.01 0.02 27 6 -0.03 0.02 0.00 0.05 0.04 0.02 -0.02 0.01 0.00 28 6 -0.01 -0.01 -0.01 -0.05 -0.10 -0.03 0.00 0.01 0.00 29 6 0.02 0.01 -0.02 0.02 0.06 0.04 0.01 -0.01 -0.02 30 6 0.03 -0.03 0.00 -0.06 -0.04 -0.03 0.03 -0.01 0.01 31 6 0.01 0.00 0.01 0.04 0.10 0.02 0.00 -0.01 0.01 32 1 -0.01 0.00 0.00 0.07 -0.02 -0.04 0.31 -0.52 -0.53 33 1 -0.10 0.15 0.16 0.32 -0.38 -0.43 0.11 -0.24 -0.23 34 1 0.03 0.02 0.01 -0.03 -0.09 -0.04 0.00 0.02 0.00 35 1 0.01 -0.03 0.01 -0.09 -0.02 0.07 0.01 0.00 -0.01 36 1 0.12 0.05 0.03 0.05 0.08 0.02 -0.01 -0.02 -0.01 37 1 0.28 -0.12 -0.05 0.03 -0.02 0.00 0.00 0.00 0.00 38 1 0.03 -0.05 0.27 -0.01 -0.03 0.03 0.00 0.01 0.00 39 1 -0.26 0.13 0.00 -0.05 0.00 -0.01 0.01 0.01 0.00 40 1 -0.03 0.06 -0.32 -0.02 0.01 -0.05 0.00 0.00 0.00 41 1 -0.02 0.03 0.00 0.09 0.11 0.05 -0.02 0.00 -0.01 42 1 0.01 0.02 -0.02 0.08 0.12 0.07 0.00 0.00 -0.02 43 1 0.02 -0.03 0.01 -0.08 -0.09 -0.06 0.03 -0.01 0.02 44 1 0.03 0.02 0.00 -0.13 -0.16 -0.05 0.02 0.02 0.01 45 1 0.03 0.04 0.02 -0.14 -0.16 -0.07 0.07 0.03 -0.01 46 1 -0.01 -0.04 -0.05 0.06 0.11 0.02 -0.01 -0.02 -0.01 47 1 -0.01 0.00 -0.04 0.04 -0.11 -0.16 -0.01 0.02 0.02 48 1 0.00 0.05 0.00 0.09 0.14 0.05 -0.01 -0.02 -0.01 49 50 51 A A A Frequencies -- 701.1465 711.0712 720.7646 Red. masses -- 5.6260 5.6629 5.0519 Frc consts -- 1.6296 1.6870 1.5463 IR Inten -- 12.3235 16.3354 11.2913 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.00 0.03 -0.01 -0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.02 0.04 0.00 -0.05 -0.02 0.03 0.04 3 9 -0.06 0.03 0.01 0.11 -0.05 -0.03 -0.06 0.02 0.02 4 8 -0.05 0.02 -0.01 0.09 -0.05 0.00 0.01 0.04 0.02 5 7 -0.02 0.02 0.02 0.02 -0.04 -0.05 -0.04 0.01 0.03 6 7 0.02 -0.02 -0.02 -0.02 0.04 0.02 0.03 0.01 -0.02 7 7 0.01 -0.01 -0.01 0.01 0.01 0.01 0.03 0.02 0.00 8 7 -0.08 -0.24 -0.07 -0.07 -0.09 -0.05 0.06 -0.04 0.02 9 7 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 10 6 0.00 0.02 0.02 0.01 -0.01 -0.02 0.03 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.01 12 6 0.00 -0.02 -0.03 -0.05 0.02 0.10 -0.03 -0.15 -0.11 13 6 -0.02 0.00 -0.03 -0.01 -0.05 0.08 0.00 -0.01 -0.06 14 6 0.07 0.01 -0.02 -0.11 -0.09 0.09 -0.14 -0.01 0.00 15 6 0.01 -0.02 -0.04 -0.02 -0.03 -0.01 -0.02 0.00 0.01 16 6 0.07 0.22 0.06 -0.05 0.16 0.11 0.05 0.01 0.05 17 6 -0.03 -0.07 -0.01 0.00 -0.05 -0.03 0.01 0.00 -0.01 18 6 0.07 0.29 0.11 0.04 0.12 0.01 0.02 0.00 0.03 19 6 0.02 0.02 -0.02 0.01 0.02 0.00 0.01 -0.01 0.01 20 6 0.04 0.07 0.01 0.03 0.06 0.01 0.01 0.00 0.01 21 6 -0.07 -0.10 -0.03 -0.02 -0.06 -0.01 -0.02 0.01 -0.01 22 6 0.03 0.09 -0.01 0.03 0.05 0.01 -0.02 0.01 -0.01 23 6 -0.06 -0.12 -0.02 -0.04 -0.09 -0.01 -0.01 0.00 0.00 24 6 0.06 0.06 0.02 0.03 0.05 0.01 -0.01 0.01 -0.01 25 6 -0.03 -0.11 0.00 -0.03 -0.06 0.00 0.00 0.00 -0.02 26 6 -0.07 -0.06 0.03 0.09 0.09 -0.03 0.17 0.30 0.12 27 6 -0.07 0.07 0.01 0.10 -0.10 0.01 -0.07 -0.05 -0.04 28 6 -0.04 -0.02 -0.02 0.06 0.01 0.02 0.03 0.10 0.03 29 6 0.09 0.01 -0.08 -0.15 -0.01 0.13 0.01 -0.10 -0.09 30 6 0.13 -0.11 0.02 -0.24 0.19 -0.06 0.14 0.00 0.04 31 6 0.04 0.03 0.07 -0.06 -0.03 -0.12 -0.12 -0.23 -0.05 32 1 -0.02 0.05 0.04 0.03 -0.05 -0.04 0.02 0.02 0.01 33 1 0.01 -0.01 -0.01 0.00 0.06 0.04 0.07 -0.01 -0.03 34 1 0.03 0.17 0.08 0.21 0.06 0.07 -0.07 -0.07 -0.05 35 1 0.06 -0.02 -0.08 -0.08 -0.07 0.03 -0.17 -0.01 0.10 36 1 -0.12 -0.36 -0.12 0.02 0.06 0.01 0.02 -0.01 0.00 37 1 -0.01 0.02 -0.02 -0.01 -0.05 0.00 -0.02 0.02 -0.03 38 1 0.14 0.34 0.02 0.09 0.18 0.03 -0.02 0.02 -0.01 39 1 0.19 0.31 0.07 0.10 0.18 0.04 0.00 0.01 -0.01 40 1 0.02 -0.02 0.01 -0.02 -0.05 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.13 0.00 0.03 -0.19 0.01 -0.22 -0.35 -0.17 42 1 0.05 0.02 -0.08 -0.08 0.00 0.14 0.09 0.05 -0.04 43 1 0.09 -0.17 0.02 -0.19 0.27 -0.06 0.28 0.24 0.12 44 1 -0.03 -0.02 0.05 0.01 0.02 -0.08 -0.04 -0.20 -0.17 45 1 0.04 -0.09 -0.05 -0.13 0.22 0.15 -0.10 -0.16 -0.12 46 1 -0.03 -0.11 -0.12 0.05 0.04 -0.09 0.07 0.16 0.11 47 1 -0.04 0.06 -0.01 0.03 -0.17 -0.25 0.06 -0.17 -0.13 48 1 -0.04 0.03 -0.02 0.06 0.22 0.06 0.10 0.02 0.01 52 53 54 A A A Frequencies -- 736.9027 762.0315 772.1824 Red. masses -- 1.9006 4.8276 2.3814 Frc consts -- 0.6081 1.6517 0.8366 IR Inten -- 12.4908 20.4564 33.4481 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 0.00 0.02 2 9 -0.01 0.00 0.00 -0.07 0.02 0.04 -0.02 0.01 0.01 3 9 -0.01 0.00 0.00 -0.05 0.01 0.04 -0.01 0.00 0.01 4 8 -0.01 0.00 0.00 0.05 -0.01 0.01 0.00 0.00 0.00 5 7 0.00 0.01 0.00 0.07 0.11 0.06 0.00 -0.01 0.00 6 7 0.00 -0.01 0.00 -0.05 -0.08 0.00 0.00 0.00 0.00 7 7 -0.01 0.00 0.00 -0.11 -0.07 0.01 0.00 0.00 0.00 8 7 0.02 0.06 0.03 0.02 -0.03 0.01 0.02 -0.04 -0.02 9 7 -0.01 -0.01 0.00 0.02 -0.01 0.02 -0.02 0.02 -0.02 10 6 0.00 0.00 0.00 -0.09 -0.06 0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.08 -0.02 -0.06 0.00 0.00 0.00 12 6 0.02 0.00 -0.01 0.32 0.19 -0.02 -0.01 0.00 0.01 13 6 0.01 0.01 -0.01 0.06 0.07 0.00 0.00 0.00 0.00 14 6 0.01 0.01 -0.01 -0.20 -0.03 0.06 -0.01 0.00 0.00 15 6 0.00 0.01 0.01 -0.04 -0.10 -0.06 0.00 0.01 0.00 16 6 0.00 -0.06 -0.02 -0.02 0.02 0.07 0.03 0.01 0.00 17 6 -0.03 -0.09 -0.04 0.03 -0.01 0.00 -0.07 -0.13 -0.07 18 6 -0.02 -0.05 -0.01 0.03 0.00 0.02 0.01 0.16 0.04 19 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.03 -0.02 -0.03 20 6 0.05 0.11 0.01 0.01 -0.02 0.02 -0.09 -0.11 -0.04 21 6 -0.02 -0.05 -0.01 -0.03 0.02 0.01 0.06 0.02 -0.03 22 6 0.03 0.07 0.01 -0.03 0.01 0.01 0.00 -0.07 -0.04 23 6 -0.06 -0.12 -0.02 0.00 0.02 -0.01 0.07 0.10 0.03 24 6 0.03 0.07 0.01 0.00 0.00 -0.03 -0.03 -0.07 0.03 25 6 -0.03 -0.06 -0.01 0.01 0.01 -0.04 0.01 0.02 0.05 26 6 0.00 0.00 0.00 0.05 -0.04 -0.04 0.01 -0.01 -0.01 27 6 0.00 0.00 0.00 0.08 -0.04 -0.02 0.02 -0.01 0.00 28 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 29 6 0.01 0.00 -0.01 0.03 0.00 -0.04 0.01 0.00 -0.01 30 6 0.02 -0.01 0.00 0.04 -0.01 -0.03 0.00 0.00 -0.01 31 6 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 32 1 -0.01 0.00 0.00 -0.10 0.00 0.01 0.00 0.00 0.00 33 1 -0.01 -0.01 0.00 -0.14 -0.15 -0.07 0.00 0.01 0.01 34 1 -0.03 -0.03 -0.02 -0.02 -0.03 -0.01 0.02 -0.01 0.00 35 1 0.00 0.01 0.02 -0.22 -0.05 0.10 -0.01 0.01 0.02 36 1 0.18 0.81 0.29 0.04 0.00 0.01 0.16 0.74 0.27 37 1 -0.10 -0.22 -0.02 -0.03 0.06 -0.02 0.19 0.24 0.05 38 1 0.05 0.12 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.04 39 1 0.07 0.15 0.03 0.00 0.00 -0.02 -0.01 0.01 0.02 40 1 -0.08 -0.18 -0.03 -0.02 0.05 -0.04 0.20 0.27 0.10 41 1 0.00 0.01 -0.01 0.13 -0.01 -0.08 0.04 0.00 -0.02 42 1 0.01 0.00 -0.01 0.07 -0.05 -0.06 0.01 -0.01 -0.01 43 1 0.01 -0.01 0.00 0.04 -0.03 -0.07 0.00 0.00 -0.02 44 1 0.01 0.00 0.01 0.31 0.22 0.08 -0.01 0.00 0.01 45 1 0.03 -0.02 -0.02 0.36 0.14 -0.03 -0.01 0.01 0.01 46 1 0.00 0.01 0.04 0.07 0.08 0.02 0.01 0.02 0.03 47 1 0.00 0.02 0.04 0.05 -0.30 -0.27 0.01 -0.01 0.00 48 1 0.00 -0.04 -0.01 0.11 0.00 -0.03 0.01 -0.01 0.00 55 56 57 A A A Frequencies -- 773.6834 780.2025 788.4308 Red. masses -- 5.8784 5.0756 3.5102 Frc consts -- 2.0732 1.8204 1.2856 IR Inten -- 41.8228 6.3652 7.3655 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.03 -0.02 0.04 -0.06 0.00 0.04 2 9 0.21 -0.07 -0.13 -0.03 0.01 0.01 0.03 -0.02 -0.02 3 9 0.12 -0.03 -0.10 -0.02 0.01 0.02 0.03 -0.01 -0.02 4 8 -0.03 0.03 0.02 -0.04 0.02 0.00 0.09 -0.03 0.03 5 7 0.01 0.09 0.06 0.01 0.03 0.02 0.00 -0.01 -0.01 6 7 -0.01 -0.05 -0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 7 7 -0.05 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 8 7 -0.02 0.00 -0.01 0.04 0.02 -0.05 0.16 -0.06 0.03 9 7 0.00 0.00 0.00 -0.11 0.06 -0.10 -0.02 0.01 -0.02 10 6 -0.04 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 11 6 -0.03 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 12 6 0.22 -0.03 -0.14 0.07 0.01 -0.04 -0.02 0.02 0.06 13 6 0.01 0.03 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.02 14 6 0.02 -0.02 0.03 0.03 -0.08 0.11 -0.17 0.12 -0.15 15 6 0.00 -0.02 -0.01 0.01 -0.01 0.03 -0.04 -0.02 -0.07 16 6 -0.03 0.00 0.01 0.00 -0.02 0.02 0.21 0.01 -0.03 17 6 0.00 -0.03 -0.02 -0.06 0.10 -0.03 -0.08 0.04 0.02 18 6 0.01 0.03 0.00 -0.10 0.00 -0.13 -0.06 0.00 0.04 19 6 -0.01 0.00 0.00 -0.08 0.07 -0.07 -0.01 0.02 -0.02 20 6 -0.02 -0.02 -0.01 -0.09 0.11 -0.10 -0.01 0.04 -0.02 21 6 0.01 0.00 0.00 0.20 -0.08 -0.11 0.04 -0.02 -0.04 22 6 0.00 -0.02 0.00 0.17 -0.04 -0.08 0.03 0.01 -0.03 23 6 0.01 0.02 0.01 0.04 -0.09 0.05 0.00 -0.03 0.01 24 6 -0.01 -0.01 0.01 -0.05 0.03 0.18 0.00 0.02 0.04 25 6 0.00 0.01 0.01 -0.07 -0.01 0.22 0.00 -0.01 0.03 26 6 -0.16 0.12 0.10 0.05 0.03 0.00 -0.06 -0.04 0.01 27 6 -0.28 0.13 0.06 0.04 -0.02 -0.01 -0.05 0.02 0.02 28 6 0.04 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 29 6 -0.07 -0.02 0.14 0.01 -0.01 -0.02 -0.01 0.01 0.03 30 6 -0.05 0.00 0.11 0.02 -0.01 0.00 -0.03 0.02 0.00 31 6 0.00 -0.03 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 32 1 -0.04 0.01 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 33 1 -0.03 -0.11 -0.09 -0.02 -0.04 -0.02 0.00 0.02 0.01 34 1 -0.09 0.07 0.03 -0.04 0.00 -0.01 0.08 -0.18 -0.05 35 1 -0.01 -0.06 0.01 -0.02 -0.15 0.09 -0.14 0.24 0.07 36 1 0.04 0.16 0.05 -0.11 -0.34 -0.16 -0.11 -0.17 -0.05 37 1 0.04 0.05 0.02 0.20 -0.29 0.10 0.02 -0.10 -0.03 38 1 0.00 0.00 0.00 0.03 -0.03 -0.11 -0.03 0.00 -0.05 39 1 0.00 0.00 0.00 -0.11 0.02 0.06 -0.03 -0.02 0.02 40 1 0.04 0.06 0.02 0.11 -0.25 0.25 0.02 -0.12 0.03 41 1 -0.46 0.06 0.28 0.02 -0.07 -0.06 -0.03 0.10 0.09 42 1 -0.19 0.10 0.16 0.04 0.03 -0.01 -0.05 -0.06 0.00 43 1 -0.07 0.03 0.20 0.05 0.04 0.00 -0.07 -0.05 -0.02 44 1 0.19 -0.06 -0.12 0.05 0.01 0.02 0.01 0.03 -0.03 45 1 0.16 -0.07 -0.16 0.10 -0.04 -0.05 -0.07 0.11 0.08 46 1 -0.03 -0.08 -0.07 -0.02 -0.11 -0.17 0.10 0.30 0.37 47 1 -0.03 0.02 0.00 -0.04 0.02 -0.09 0.12 -0.24 -0.01 48 1 -0.04 0.02 0.00 -0.03 0.24 0.10 0.17 -0.41 -0.18 58 59 60 A A A Frequencies -- 826.4758 848.3821 851.8379 Red. masses -- 1.4446 1.5927 1.4184 Frc consts -- 0.5814 0.6754 0.6064 IR Inten -- 41.0583 16.1675 14.1402 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.02 -0.04 0.00 0.00 0.00 2 9 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.03 8 7 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 9 7 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.07 -0.12 -0.12 12 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 13 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 14 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.05 -0.04 0.09 0.01 0.00 0.01 18 6 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.03 0.06 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 -0.10 -0.03 0.01 0.01 0.00 22 6 0.00 0.00 0.00 -0.02 -0.08 -0.04 0.01 0.01 0.00 23 6 0.00 0.00 0.00 0.03 0.03 0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.02 0.04 0.03 -0.01 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.01 0.00 0.00 26 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 27 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 28 6 -0.04 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.05 0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.01 30 6 0.05 0.09 0.04 0.00 0.00 0.00 0.01 0.00 0.01 31 6 -0.04 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.07 0.06 33 1 0.01 -0.01 -0.01 -0.02 0.04 0.04 -0.37 0.63 0.64 34 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 35 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 36 1 0.01 0.00 0.00 0.13 -0.04 0.14 0.01 -0.01 0.01 37 1 0.00 0.00 0.00 0.32 0.56 0.08 -0.02 -0.05 -0.01 38 1 0.00 0.00 0.00 0.26 0.56 0.04 -0.03 -0.05 -0.01 39 1 0.00 0.00 0.00 -0.14 -0.18 -0.04 0.01 0.04 0.00 40 1 0.00 0.00 0.00 -0.10 -0.21 0.01 0.01 0.03 0.01 41 1 0.05 0.09 0.03 0.00 0.01 0.01 -0.01 0.00 0.00 42 1 -0.32 -0.56 -0.21 0.00 0.00 0.01 -0.01 -0.01 0.01 43 1 -0.33 -0.58 -0.21 0.01 0.00 0.00 0.01 -0.01 0.00 44 1 0.00 -0.02 -0.02 -0.01 0.00 0.01 -0.03 0.00 0.03 45 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 46 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.01 0.00 47 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 48 1 0.00 0.02 0.01 0.00 -0.03 -0.02 0.01 0.01 0.01 61 62 63 A A A Frequencies -- 856.9355 869.2458 884.0426 Red. masses -- 2.7709 1.7313 4.0540 Frc consts -- 1.1989 0.7707 1.8667 IR Inten -- 13.2156 26.0243 18.6086 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.04 -0.09 0.00 0.01 -0.02 -0.01 0.01 -0.01 2 9 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.04 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 -0.04 4 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.13 0.12 -0.04 5 7 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.05 0.05 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 7 7 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 7 -0.03 0.00 0.03 -0.02 -0.01 0.00 0.02 0.00 -0.01 9 7 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 11 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.04 12 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.16 -0.18 -0.03 13 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 -0.05 0.18 14 6 0.00 0.03 -0.03 0.00 0.01 -0.01 0.04 0.05 -0.04 15 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.03 0.00 -0.04 16 6 -0.04 0.00 0.03 -0.02 0.01 0.01 0.03 0.01 -0.02 17 6 0.13 -0.11 0.20 0.04 -0.05 0.03 0.00 -0.02 0.06 18 6 0.06 -0.04 0.04 0.04 0.06 0.04 0.00 0.00 0.01 19 6 -0.01 0.00 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.00 -0.05 -0.12 -0.01 0.00 0.00 0.00 21 6 0.06 0.03 -0.05 0.03 0.04 -0.01 0.00 0.00 0.00 22 6 0.05 0.05 -0.08 0.02 0.03 -0.02 0.00 0.00 0.00 23 6 0.02 0.00 0.01 -0.03 -0.08 -0.01 0.00 0.00 0.00 24 6 -0.11 -0.03 0.04 0.03 0.10 0.03 0.00 0.00 0.00 25 6 -0.08 -0.04 0.06 0.03 0.09 0.03 0.00 0.00 0.00 26 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.07 0.13 27 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.07 -0.09 0.10 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 29 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.03 0.07 -0.13 30 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.07 0.07 -0.09 31 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 32 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.11 0.11 0.16 33 1 0.05 -0.08 -0.08 0.00 0.00 0.00 -0.04 0.10 0.05 34 1 -0.01 0.03 0.02 0.00 0.01 0.01 0.12 -0.07 -0.10 35 1 0.02 0.05 -0.04 0.01 0.01 -0.02 0.07 0.08 -0.08 36 1 0.28 -0.17 0.29 0.10 0.03 0.09 0.03 -0.04 0.07 37 1 -0.09 -0.33 -0.03 -0.08 -0.19 -0.02 -0.01 -0.01 0.00 38 1 -0.19 -0.28 -0.15 -0.11 -0.20 -0.06 -0.02 -0.02 -0.01 39 1 0.08 0.44 0.02 -0.32 -0.60 -0.10 0.00 0.01 0.00 40 1 0.14 0.37 0.12 -0.26 -0.52 -0.05 0.00 0.01 0.00 41 1 0.00 0.04 0.02 0.00 0.01 0.01 0.15 -0.04 0.03 42 1 0.00 0.01 0.01 0.00 0.00 0.00 0.07 0.03 -0.14 43 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.16 0.07 0.05 44 1 -0.03 0.01 0.03 -0.01 0.00 0.01 0.25 -0.26 -0.47 45 1 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.18 0.17 0.03 46 1 0.00 0.02 0.03 0.00 0.00 0.00 -0.05 -0.10 0.02 47 1 0.01 -0.01 0.02 0.00 0.00 0.01 -0.02 0.14 0.18 48 1 0.01 -0.08 -0.04 0.00 -0.01 -0.01 -0.06 -0.21 -0.10 64 65 66 A A A Frequencies -- 895.1846 896.0368 923.1054 Red. masses -- 1.4006 1.3590 5.2125 Frc consts -- 0.6613 0.6429 2.6170 IR Inten -- 6.7201 23.8558 4.6969 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 4 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 5 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 7 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 7 7 -0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.03 -0.22 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.07 -0.11 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 13 6 0.00 0.00 -0.01 0.02 0.03 0.00 -0.01 -0.02 -0.01 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.07 0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.08 16 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.07 0.01 -0.07 17 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.15 -0.09 0.34 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.09 -0.12 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 -0.06 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.07 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.14 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.05 -0.05 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 0.00 0.00 -0.01 0.01 0.02 0.00 0.01 0.02 -0.01 27 6 0.00 0.01 -0.01 -0.07 -0.12 -0.05 -0.01 0.00 -0.02 28 6 0.00 0.00 0.00 0.03 0.05 0.02 0.00 0.00 0.00 29 6 0.00 -0.01 0.01 -0.02 -0.04 -0.01 0.00 -0.01 0.01 30 6 0.01 -0.01 0.01 0.01 0.02 0.01 0.01 0.00 0.01 31 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 32 1 -0.38 0.63 0.63 0.00 0.00 0.01 0.00 0.01 -0.01 33 1 0.05 -0.08 -0.08 0.01 0.01 0.00 -0.01 0.00 -0.01 34 1 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 -0.04 0.00 35 1 0.00 -0.01 0.00 -0.02 -0.02 0.02 -0.06 -0.18 -0.06 36 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.12 -0.18 0.51 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.11 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.13 0.15 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.10 0.04 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 -0.06 41 1 -0.01 0.00 -0.01 0.43 0.77 0.28 0.02 0.06 0.01 42 1 -0.01 0.00 0.01 0.12 0.21 0.09 0.03 0.05 0.03 43 1 0.01 0.00 -0.01 -0.08 -0.15 -0.06 -0.02 -0.06 -0.04 44 1 -0.01 0.02 0.03 0.00 -0.04 -0.05 0.00 0.03 0.04 45 1 0.00 -0.01 0.00 -0.04 -0.01 0.00 0.05 0.01 0.00 46 1 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.07 -0.15 47 1 0.00 -0.01 -0.01 0.00 -0.02 -0.03 -0.05 0.07 -0.07 48 1 0.00 0.02 0.01 0.00 0.02 0.01 -0.04 0.33 0.17 67 68 69 A A A Frequencies -- 940.2151 948.8373 973.0867 Red. masses -- 1.3617 2.6333 6.4311 Frc consts -- 0.7092 1.3968 3.5879 IR Inten -- 2.1803 19.8601 16.0796 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.01 -0.01 -0.01 -0.06 0.02 0.05 0.01 0.00 -0.01 4 8 0.02 -0.01 0.00 -0.06 0.05 0.00 0.00 -0.01 0.00 5 7 0.00 0.01 0.00 0.01 -0.02 0.03 0.03 -0.10 0.10 6 7 0.01 -0.01 0.01 -0.05 0.03 -0.06 -0.15 -0.15 0.07 7 7 -0.01 -0.01 0.00 0.02 0.01 0.00 0.21 0.34 -0.22 8 7 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.26 -0.02 -0.13 11 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.17 -0.05 0.14 12 6 -0.01 0.04 -0.02 0.08 -0.10 0.13 0.01 -0.01 -0.01 13 6 -0.03 -0.03 -0.01 0.03 -0.02 0.03 0.05 0.08 0.00 14 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.05 0.06 15 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.06 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 -0.02 0.02 -0.01 0.00 -0.12 -0.01 -0.02 0.01 27 6 0.02 0.03 0.04 0.01 0.09 -0.13 0.01 0.00 0.04 28 6 -0.01 0.00 0.01 0.03 -0.01 -0.04 -0.01 0.00 0.01 29 6 -0.05 -0.07 -0.06 0.01 -0.10 0.13 -0.01 0.01 -0.03 30 6 0.04 0.09 0.02 0.06 0.00 0.04 0.00 0.01 0.00 31 6 0.00 -0.02 0.00 -0.03 0.02 -0.01 0.01 0.00 0.00 32 1 0.01 0.02 -0.01 -0.04 -0.10 0.04 -0.35 -0.26 0.04 33 1 -0.01 -0.01 0.00 0.01 0.03 0.00 -0.20 -0.40 0.28 34 1 0.02 -0.01 0.00 -0.03 0.02 -0.01 -0.03 0.04 0.02 35 1 0.01 0.01 -0.01 0.03 0.05 0.02 0.01 0.07 0.10 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 41 1 -0.11 -0.21 -0.04 -0.07 -0.11 -0.26 -0.05 -0.08 0.03 42 1 0.32 0.55 0.17 0.09 0.17 0.23 0.02 0.04 -0.02 43 1 -0.35 -0.55 -0.17 0.05 -0.24 -0.29 -0.06 -0.03 0.05 44 1 -0.05 0.05 0.11 0.28 -0.09 -0.41 0.02 0.03 0.07 45 1 0.10 -0.05 -0.03 -0.38 0.29 0.19 0.00 -0.14 -0.05 46 1 0.00 0.01 0.01 0.01 0.01 0.01 0.01 -0.02 -0.01 47 1 0.00 0.02 0.03 0.01 -0.03 -0.02 0.01 -0.10 -0.06 48 1 0.00 -0.01 0.00 0.02 -0.02 -0.01 0.02 -0.07 -0.05 70 71 72 A A A Frequencies -- 975.7246 979.8322 990.5024 Red. masses -- 1.3300 3.5676 1.3262 Frc consts -- 0.7460 2.0180 0.7666 IR Inten -- 0.0338 3.7660 0.4248 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.04 -0.03 -0.05 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.03 0.05 -0.02 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.02 -0.05 0.04 0.00 0.00 0.00 8 7 0.00 0.00 0.01 0.03 0.01 -0.03 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.07 0.02 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.08 -0.05 -0.05 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.14 0.17 0.06 0.00 0.00 0.00 14 6 0.00 0.00 0.01 0.04 0.15 0.19 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.04 -0.17 -0.14 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.07 -0.03 0.07 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 -0.03 0.00 0.02 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 -0.02 0.03 -0.06 0.00 0.01 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.01 0.01 0.00 -0.03 0.02 -0.03 -0.01 -0.02 0.00 21 6 -0.05 -0.10 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 22 6 0.06 0.11 0.02 -0.01 -0.01 0.05 0.00 0.00 0.00 23 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 24 6 0.00 -0.01 0.00 0.04 -0.01 -0.02 -0.05 -0.10 -0.01 25 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.05 0.11 0.01 26 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.08 0.06 0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.08 0.07 -0.02 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.08 0.05 0.00 0.01 0.00 0.00 35 1 0.00 0.01 0.01 0.13 0.34 0.36 0.00 0.01 0.00 36 1 0.01 0.02 0.00 0.06 -0.01 0.06 0.01 0.01 0.01 37 1 0.29 0.59 0.06 -0.03 -0.05 0.02 -0.01 -0.02 0.00 38 1 -0.31 -0.65 -0.09 0.04 0.03 0.06 0.02 0.03 0.00 39 1 0.00 0.01 0.00 0.03 -0.05 -0.01 0.29 0.59 0.09 40 1 -0.01 -0.03 0.00 0.03 0.02 0.00 -0.30 -0.65 -0.09 41 1 0.00 0.00 0.00 -0.09 -0.15 -0.03 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.04 0.06 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.05 -0.05 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.19 -0.18 -0.02 -0.01 0.00 0.00 45 1 0.00 0.00 0.00 -0.01 -0.18 -0.09 0.01 -0.01 0.00 46 1 0.00 0.00 0.01 0.05 0.01 0.04 0.00 0.00 0.00 47 1 0.00 -0.01 0.00 0.08 -0.36 -0.19 0.00 0.00 0.00 48 1 0.00 -0.01 -0.01 0.12 -0.29 -0.18 0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 1011.9904 1024.2939 1034.0779 Red. masses -- 2.8651 2.0785 2.9387 Frc consts -- 1.7288 1.2849 1.8514 IR Inten -- 11.9233 4.8921 6.6520 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.02 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 4 8 0.05 -0.04 0.01 0.05 -0.03 0.00 0.02 -0.01 0.01 5 7 0.00 -0.05 0.02 -0.02 0.01 -0.03 0.00 0.00 0.01 6 7 -0.06 0.11 -0.14 0.04 -0.04 0.07 -0.02 0.03 -0.04 7 7 0.02 -0.02 0.03 0.00 0.01 -0.01 0.00 0.00 0.01 8 7 0.01 0.00 0.00 0.05 -0.01 0.00 -0.01 -0.01 0.04 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.04 0.02 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 11 6 0.00 -0.05 0.05 0.00 0.02 -0.02 0.00 -0.02 0.02 12 6 0.01 -0.06 0.07 -0.02 -0.04 -0.07 0.01 0.00 -0.01 13 6 0.10 0.20 -0.06 -0.02 0.13 0.12 -0.03 0.00 0.00 14 6 -0.09 -0.02 -0.04 -0.10 0.04 -0.01 -0.01 0.00 -0.01 15 6 0.02 0.00 0.06 0.09 0.01 -0.03 0.02 0.02 -0.02 16 6 0.01 0.00 -0.02 -0.03 0.00 0.04 -0.01 0.00 0.03 17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.02 18 6 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.02 -0.01 0.02 0.01 0.00 0.01 -0.02 0.01 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.04 -0.14 22 6 0.01 0.00 -0.03 0.01 0.00 -0.02 -0.10 0.02 0.18 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 24 6 -0.02 0.01 0.01 -0.01 0.01 0.01 0.14 -0.05 -0.14 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.10 0.03 0.17 26 6 -0.05 -0.04 -0.03 0.00 -0.04 0.01 0.00 0.01 0.00 27 6 0.02 -0.02 0.10 0.00 0.04 -0.06 0.00 0.00 0.00 28 6 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 0.00 0.00 29 6 -0.02 0.04 -0.10 0.01 -0.03 0.07 0.00 0.00 0.00 30 6 0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 31 6 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 32 1 -0.01 -0.14 0.12 0.02 0.08 -0.06 -0.01 -0.04 0.04 33 1 0.01 -0.04 0.05 0.03 0.05 -0.03 -0.02 -0.04 0.03 34 1 -0.17 0.07 0.03 0.14 -0.08 -0.01 0.03 -0.02 0.00 35 1 -0.30 -0.35 -0.15 -0.30 -0.30 -0.20 -0.06 -0.06 -0.02 36 1 -0.05 0.02 -0.03 -0.07 0.03 -0.04 0.09 -0.02 0.01 37 1 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.03 -0.44 38 1 0.00 0.00 -0.03 0.01 0.00 -0.02 -0.37 0.16 0.14 39 1 -0.01 0.02 0.02 -0.02 0.00 0.02 0.07 0.05 -0.42 40 1 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.40 0.15 0.12 41 1 -0.16 -0.17 0.22 0.05 -0.02 -0.23 0.01 0.01 0.00 42 1 -0.04 0.11 -0.09 0.03 -0.02 0.08 -0.01 0.00 0.00 43 1 -0.13 -0.06 0.22 0.08 0.00 -0.17 0.01 0.00 0.00 44 1 0.14 -0.01 -0.19 -0.14 -0.17 -0.01 0.03 0.04 0.02 45 1 -0.28 -0.03 0.03 0.07 -0.09 -0.08 0.01 -0.01 -0.01 46 1 -0.03 -0.16 -0.21 -0.14 -0.35 -0.17 -0.04 -0.05 0.01 47 1 -0.08 0.11 -0.07 -0.12 0.39 0.26 -0.02 0.11 0.11 48 1 -0.10 0.28 0.14 -0.23 -0.10 -0.05 -0.05 -0.10 -0.05 76 77 78 A A A Frequencies -- 1038.7236 1062.4474 1078.4463 Red. masses -- 3.3565 2.5137 2.4189 Frc consts -- 2.1337 1.6718 1.6576 IR Inten -- 79.8929 40.7852 58.1846 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 4 8 -0.03 0.01 -0.01 0.06 -0.03 0.02 -0.02 0.01 0.00 5 7 0.01 0.02 -0.05 0.02 0.00 0.01 0.00 0.00 0.00 6 7 0.10 -0.15 0.21 0.01 -0.03 0.04 0.00 -0.01 0.01 7 7 -0.03 0.02 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 8 7 -0.03 0.01 0.01 0.02 -0.01 0.02 0.16 0.00 -0.12 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 -0.06 -0.04 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 11 6 0.00 0.15 -0.15 0.00 0.06 -0.07 0.00 0.01 -0.01 12 6 -0.03 -0.07 0.08 0.01 -0.03 0.07 -0.01 0.02 0.03 13 6 0.12 0.09 -0.02 -0.12 -0.02 -0.09 0.01 -0.08 -0.04 14 6 -0.01 -0.03 -0.03 0.01 0.03 0.05 0.01 0.07 0.01 15 6 -0.05 -0.02 0.07 0.05 0.03 -0.09 0.02 -0.04 0.00 16 6 0.04 0.01 -0.07 -0.06 -0.02 0.12 -0.13 -0.01 0.08 17 6 0.02 0.00 0.00 0.00 0.01 -0.01 -0.07 0.00 0.05 18 6 0.00 -0.01 0.02 -0.01 0.03 -0.06 0.05 -0.03 0.07 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 -0.04 0.03 -0.04 0.08 -0.05 0.07 21 6 0.03 -0.01 -0.03 -0.02 0.01 0.02 0.03 -0.01 -0.03 22 6 -0.02 0.01 0.03 0.01 -0.01 0.02 -0.01 0.01 -0.04 23 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 24 6 0.02 -0.01 -0.03 0.02 -0.01 0.01 -0.05 0.02 -0.01 25 6 -0.02 0.01 0.04 0.02 0.00 -0.03 -0.02 0.00 0.04 26 6 -0.03 -0.03 -0.03 -0.02 0.07 -0.10 0.01 0.02 -0.02 27 6 0.01 0.00 0.04 0.05 -0.06 0.05 0.00 -0.01 0.01 28 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.01 -0.04 -0.02 0.04 -0.07 0.00 0.01 -0.02 30 6 0.01 -0.01 0.02 0.05 -0.05 0.06 0.00 -0.01 0.01 31 6 0.00 0.00 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 32 1 0.04 0.22 -0.20 0.00 0.03 -0.04 0.00 0.01 -0.01 33 1 0.15 0.30 -0.22 0.06 0.13 -0.09 0.01 0.02 -0.02 34 1 -0.15 0.06 0.00 -0.05 0.03 0.03 -0.06 0.07 0.02 35 1 -0.03 -0.05 0.00 -0.05 -0.03 0.11 0.17 0.19 -0.27 36 1 0.00 0.00 -0.01 0.16 -0.06 0.06 -0.66 0.26 -0.24 37 1 0.01 0.01 -0.11 0.00 -0.02 0.11 -0.01 0.06 -0.20 38 1 -0.09 0.04 0.01 0.07 -0.04 0.03 -0.07 0.04 -0.06 39 1 0.00 0.02 -0.10 0.04 -0.03 0.06 -0.08 0.05 -0.10 40 1 -0.12 0.04 0.03 0.10 -0.05 -0.02 -0.12 0.06 0.03 41 1 -0.10 -0.09 0.13 -0.08 -0.03 0.34 -0.05 0.01 0.13 42 1 -0.01 0.05 -0.03 -0.26 0.16 -0.06 -0.03 0.02 -0.02 43 1 -0.06 -0.03 0.11 -0.01 -0.05 0.18 -0.02 -0.01 0.07 44 1 -0.05 -0.22 -0.22 0.16 0.09 -0.08 0.02 0.05 0.01 45 1 -0.24 0.07 0.09 -0.21 0.08 0.07 -0.01 0.04 0.03 46 1 0.07 0.12 -0.06 -0.09 -0.12 0.11 -0.01 -0.11 -0.14 47 1 0.01 -0.20 -0.26 -0.01 0.23 0.31 -0.02 0.01 -0.06 48 1 0.09 0.29 0.15 -0.09 -0.39 -0.21 -0.04 0.08 0.03 79 80 81 A A A Frequencies -- 1105.1797 1116.6641 1131.3235 Red. masses -- 2.8100 2.0515 1.8548 Frc consts -- 2.0222 1.5072 1.3987 IR Inten -- 38.8441 11.7173 4.1407 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 3 9 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 4 8 -0.05 0.03 -0.02 0.02 0.00 0.01 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.01 -0.01 0.02 0.02 -0.02 0.03 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 8 7 0.07 -0.03 0.02 0.00 -0.02 0.06 -0.05 0.04 -0.07 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 11 6 0.00 0.01 -0.01 0.00 0.03 -0.03 0.00 0.04 -0.04 12 6 -0.02 0.02 0.04 0.00 0.00 0.04 0.01 -0.03 0.01 13 6 0.17 0.01 -0.07 -0.05 -0.07 -0.08 -0.10 0.05 -0.05 14 6 -0.02 -0.15 -0.07 -0.03 0.18 0.00 0.04 -0.02 0.09 15 6 -0.01 0.12 -0.02 0.05 -0.10 0.03 0.00 0.01 -0.04 16 6 -0.10 0.00 0.16 -0.01 -0.05 0.02 0.06 0.02 -0.08 17 6 -0.01 0.01 -0.02 0.02 0.01 -0.04 -0.01 -0.02 0.05 18 6 0.00 0.01 -0.04 -0.02 0.01 -0.01 0.02 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 6 -0.03 0.02 -0.03 -0.04 0.02 -0.02 0.05 -0.03 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 24 6 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.04 0.02 0.00 25 6 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 26 6 0.03 -0.05 0.05 0.03 -0.01 0.04 0.01 0.00 0.02 27 6 -0.07 0.05 -0.02 -0.05 0.03 -0.03 -0.02 0.02 -0.04 28 6 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 29 6 0.04 -0.03 0.01 0.03 -0.02 0.01 0.03 -0.02 0.00 30 6 -0.06 0.04 -0.02 -0.05 0.03 -0.01 -0.04 0.02 0.00 31 6 0.04 -0.03 0.02 0.04 -0.03 0.01 0.02 -0.02 0.02 32 1 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.01 33 1 0.00 0.01 -0.01 0.05 0.07 -0.05 0.06 0.10 -0.06 34 1 -0.21 0.11 0.00 -0.03 0.03 0.01 -0.05 0.01 0.02 35 1 0.06 -0.07 -0.15 0.00 0.14 -0.21 -0.13 -0.12 0.42 36 1 0.06 -0.04 0.02 0.28 -0.08 0.09 -0.29 0.11 -0.09 37 1 0.00 -0.01 0.05 0.03 -0.03 0.10 -0.06 0.05 -0.15 38 1 0.03 -0.01 0.02 -0.03 0.01 0.01 0.08 -0.04 0.01 39 1 0.03 -0.02 0.02 0.05 -0.03 0.07 -0.08 0.06 -0.13 40 1 0.07 -0.03 -0.01 0.02 0.00 -0.02 0.02 -0.02 0.04 41 1 -0.03 0.03 -0.12 0.02 0.07 -0.11 0.07 0.04 -0.19 42 1 0.52 -0.28 -0.02 0.41 -0.23 -0.02 0.43 -0.24 -0.02 43 1 -0.20 0.03 0.21 -0.17 0.02 0.22 -0.18 0.01 0.25 44 1 -0.02 -0.02 -0.03 0.10 0.13 0.02 0.14 0.14 0.01 45 1 -0.05 -0.03 0.02 -0.12 -0.04 0.01 -0.17 -0.11 -0.04 46 1 -0.05 0.15 0.27 0.00 -0.27 -0.36 -0.02 0.02 0.12 47 1 0.06 0.10 0.24 -0.09 0.04 -0.18 0.02 0.03 0.11 48 1 0.00 -0.31 -0.14 -0.10 0.28 0.14 0.02 -0.16 -0.09 82 83 84 A A A Frequencies -- 1146.0059 1153.5351 1171.4560 Red. masses -- 1.4032 1.6211 1.9712 Frc consts -- 1.0858 1.2709 1.5938 IR Inten -- 10.1841 52.1894 27.3955 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 4 8 -0.01 0.01 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 5 7 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.05 -0.03 0.01 6 7 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.08 0.08 8 7 0.00 -0.01 0.04 -0.02 0.01 0.00 -0.01 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.11 0.09 -0.15 11 6 0.00 0.00 0.00 0.00 -0.05 0.05 0.09 -0.04 0.09 12 6 0.00 0.01 0.00 0.01 0.01 -0.02 0.04 0.02 0.01 13 6 0.02 -0.01 0.00 0.02 -0.04 0.08 0.02 -0.02 -0.02 14 6 -0.01 0.02 -0.02 -0.03 0.00 0.02 -0.02 0.00 0.01 15 6 0.00 -0.01 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 16 6 0.00 -0.01 0.02 0.03 0.01 -0.04 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.00 -0.06 0.01 0.00 0.01 0.00 0.00 0.00 21 6 -0.07 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.06 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.03 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.02 0.04 -0.13 0.00 0.00 0.01 27 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.05 -0.02 -0.03 -0.01 0.00 0.00 29 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.03 0.00 0.05 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 32 1 0.00 0.01 0.00 0.02 0.05 -0.03 0.02 0.49 -0.47 33 1 -0.01 -0.01 0.01 -0.08 -0.13 0.08 0.54 0.37 -0.05 34 1 0.02 0.00 0.00 0.17 -0.08 -0.02 -0.02 0.01 0.00 35 1 0.01 0.02 -0.09 -0.05 -0.02 0.04 -0.03 -0.01 0.04 36 1 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 37 1 -0.19 0.12 -0.34 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.40 -0.21 0.15 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.19 0.15 -0.43 -0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.47 -0.24 0.14 -0.01 0.01 0.00 -0.01 0.00 0.00 41 1 -0.01 0.00 0.03 -0.25 -0.01 0.40 0.02 0.00 -0.02 42 1 -0.05 0.03 0.00 0.30 -0.15 -0.06 -0.02 0.01 0.00 43 1 0.02 0.00 -0.04 -0.29 -0.02 0.52 0.02 0.00 -0.04 44 1 -0.02 -0.02 0.00 -0.15 -0.21 -0.05 0.06 0.05 0.00 45 1 0.02 0.02 0.01 0.21 0.23 0.08 0.05 0.05 0.02 46 1 0.01 -0.02 -0.05 -0.02 -0.06 -0.01 -0.02 -0.04 0.00 47 1 -0.01 0.00 -0.04 -0.01 0.05 0.04 -0.01 0.04 0.03 48 1 -0.01 0.06 0.03 -0.03 -0.02 -0.01 -0.02 -0.02 -0.01 85 86 87 A A A Frequencies -- 1180.6565 1206.3389 1209.8347 Red. masses -- 2.6354 1.3713 1.8670 Frc consts -- 2.1644 1.1758 1.6101 IR Inten -- 19.7013 11.5259 99.7080 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.03 3 9 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.04 0.01 0.03 4 8 -0.04 0.05 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 5 7 -0.01 0.02 -0.05 0.01 0.00 0.01 0.04 -0.04 0.06 6 7 0.01 -0.01 0.02 0.00 0.00 0.00 -0.02 0.01 -0.02 7 7 0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 8 7 -0.06 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 9 7 0.00 0.00 0.00 0.03 -0.02 0.03 0.00 0.00 0.00 10 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 11 6 -0.02 -0.02 0.01 0.00 0.01 -0.01 0.01 0.04 -0.04 12 6 -0.02 0.05 0.06 0.00 0.00 0.00 -0.02 0.01 -0.01 13 6 0.16 -0.14 -0.13 0.00 0.00 0.00 0.03 -0.01 0.02 14 6 -0.11 0.03 0.12 0.00 0.00 0.00 -0.03 -0.02 0.02 15 6 0.10 0.00 -0.05 0.00 0.00 0.00 0.02 0.01 -0.01 16 6 0.07 0.01 -0.08 0.00 0.00 0.00 0.02 0.01 -0.02 17 6 0.00 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 18 6 -0.01 0.00 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 20 6 0.02 -0.01 0.01 0.02 -0.01 0.02 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.00 0.00 0.01 22 6 0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.01 0.00 0.00 23 6 0.00 0.00 0.00 -0.09 0.06 -0.08 0.01 -0.01 0.01 24 6 -0.01 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 25 6 0.00 0.00 0.01 -0.03 0.01 0.04 0.00 0.00 0.00 26 6 0.02 -0.02 0.05 0.01 0.00 0.00 0.08 -0.05 0.01 27 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.05 0.04 -0.02 28 6 -0.03 0.01 0.02 0.01 0.00 -0.01 0.07 -0.02 -0.06 29 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 30 6 0.00 0.01 -0.03 0.00 0.00 0.00 -0.02 0.03 -0.05 31 6 -0.01 0.00 0.02 0.01 0.00 0.00 0.13 -0.06 -0.04 32 1 0.02 -0.03 0.05 -0.01 -0.01 0.01 -0.04 -0.08 0.05 33 1 -0.16 -0.16 0.05 0.02 0.02 -0.01 0.13 0.16 -0.08 34 1 -0.20 0.10 -0.01 0.02 -0.01 0.00 0.16 -0.06 -0.01 35 1 -0.24 -0.06 0.37 0.01 0.01 -0.01 0.01 0.04 0.04 36 1 0.01 -0.01 0.01 0.14 -0.06 0.07 0.00 0.00 0.00 37 1 -0.01 0.01 -0.03 -0.09 0.08 -0.37 0.01 -0.01 0.04 38 1 0.00 0.00 -0.01 0.55 -0.27 0.06 -0.08 0.04 -0.01 39 1 -0.01 0.01 -0.01 0.12 -0.13 0.50 -0.02 0.02 -0.07 40 1 -0.04 0.02 0.00 -0.31 0.15 0.00 0.03 -0.01 0.00 41 1 0.02 0.02 -0.02 -0.03 0.00 0.05 -0.41 0.02 0.60 42 1 -0.15 0.08 0.01 -0.02 0.01 0.00 -0.24 0.12 0.05 43 1 0.15 0.02 -0.29 0.00 0.00 -0.01 0.02 0.03 -0.12 44 1 -0.12 -0.14 -0.08 0.01 0.03 0.02 0.08 0.20 0.12 45 1 0.08 0.17 0.12 -0.02 -0.04 -0.02 -0.12 -0.32 -0.13 46 1 -0.12 -0.32 -0.07 0.00 0.00 0.00 -0.02 -0.05 0.01 47 1 -0.05 0.28 0.22 0.00 0.00 0.00 0.00 0.04 0.04 48 1 -0.19 -0.16 -0.08 0.00 0.00 0.00 -0.03 -0.03 -0.02 88 89 90 A A A Frequencies -- 1227.2314 1231.6852 1237.7195 Red. masses -- 2.2761 2.5347 2.0180 Frc consts -- 2.0198 2.2655 1.8214 IR Inten -- 29.3654 16.5867 3.9618 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 2 9 0.04 -0.01 -0.02 -0.06 0.02 0.04 -0.01 0.00 0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.01 0.00 0.05 -0.02 0.00 0.01 -0.01 0.00 5 7 0.02 -0.03 0.04 -0.02 0.05 -0.06 0.00 0.01 -0.01 6 7 0.00 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.00 7 7 -0.02 0.00 -0.02 0.04 -0.01 0.03 0.01 0.00 0.01 8 7 0.01 0.01 -0.04 0.01 0.01 -0.03 0.02 0.01 -0.03 9 7 0.03 -0.02 0.03 0.04 -0.02 0.03 -0.04 0.03 -0.04 10 6 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 11 6 0.00 0.03 -0.02 -0.01 -0.03 0.03 0.00 0.00 0.00 12 6 -0.02 0.01 -0.02 0.02 -0.03 0.03 0.00 -0.01 0.01 13 6 0.06 -0.03 0.05 -0.10 0.06 -0.07 -0.02 0.02 -0.01 14 6 -0.02 -0.02 0.02 0.05 0.00 0.01 0.01 -0.01 0.01 15 6 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 16 6 -0.01 0.01 -0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 17 6 -0.08 0.04 -0.05 -0.04 0.02 -0.02 -0.08 0.04 -0.04 18 6 -0.06 0.01 0.03 -0.02 0.00 0.01 -0.06 0.01 0.01 19 6 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.02 20 6 0.08 -0.05 0.10 0.03 -0.02 0.04 0.09 -0.05 0.09 21 6 0.06 -0.03 0.02 0.06 -0.03 0.02 -0.05 0.03 -0.02 22 6 -0.03 0.02 -0.06 -0.03 0.02 -0.04 0.03 -0.01 -0.01 23 6 -0.09 0.05 -0.07 -0.10 0.06 -0.09 0.13 -0.08 0.12 24 6 -0.06 0.03 -0.04 -0.04 0.02 -0.03 -0.02 0.01 0.03 25 6 0.05 -0.03 0.05 0.04 -0.02 0.05 0.01 0.00 -0.05 26 6 -0.02 0.02 -0.03 0.01 -0.02 0.04 0.00 0.00 0.01 27 6 0.03 -0.02 0.01 -0.04 0.03 -0.01 -0.01 0.00 0.00 28 6 -0.02 0.01 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 29 6 0.01 0.00 -0.03 -0.02 -0.01 0.05 0.00 0.00 0.01 30 6 0.00 -0.01 0.03 0.01 0.01 -0.05 0.01 0.00 -0.01 31 6 -0.10 0.04 0.04 0.14 -0.06 -0.06 0.03 -0.01 -0.02 32 1 -0.05 -0.12 0.09 0.09 0.23 -0.17 0.03 0.08 -0.06 33 1 0.13 0.16 -0.07 -0.25 -0.27 0.11 -0.08 -0.08 0.03 34 1 0.13 -0.05 -0.01 -0.27 0.12 0.03 -0.09 0.04 0.01 35 1 0.05 0.06 -0.04 0.00 -0.05 0.01 0.05 0.02 -0.03 36 1 0.52 -0.23 0.25 0.21 -0.09 0.11 0.49 -0.20 0.25 37 1 0.10 -0.07 0.13 0.13 -0.09 0.22 -0.21 0.15 -0.48 38 1 -0.18 0.10 -0.09 -0.10 0.05 -0.05 -0.06 0.04 -0.02 39 1 -0.13 0.10 -0.23 -0.06 0.05 -0.10 -0.08 0.07 -0.20 40 1 0.27 -0.14 0.10 0.27 -0.15 0.10 -0.35 0.18 -0.10 41 1 0.08 -0.02 -0.07 -0.06 0.03 0.02 0.01 0.01 -0.03 42 1 0.13 -0.06 -0.04 -0.20 0.09 0.06 -0.05 0.02 0.02 43 1 0.01 -0.01 0.01 -0.04 0.00 0.05 -0.03 0.00 0.05 44 1 0.05 0.17 0.13 -0.06 -0.23 -0.19 -0.01 -0.04 -0.03 45 1 -0.07 -0.20 -0.10 0.08 0.27 0.13 0.01 0.04 0.02 46 1 -0.02 -0.04 0.01 0.03 0.07 0.03 0.00 0.02 0.02 47 1 0.00 0.03 0.04 0.01 -0.06 -0.03 0.01 -0.01 0.01 48 1 -0.03 -0.03 -0.02 0.05 0.00 0.00 0.01 -0.02 -0.01 91 92 93 A A A Frequencies -- 1241.9252 1266.5352 1301.8209 Red. masses -- 1.8542 1.5768 6.0166 Frc consts -- 1.6850 1.4903 6.0077 IR Inten -- 16.0973 34.1603 22.5484 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.02 -0.01 -0.01 0.03 -0.01 -0.03 0.07 -0.02 -0.05 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.05 0.09 4 8 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 -0.02 5 7 0.13 0.04 0.04 -0.03 0.01 -0.03 -0.03 0.00 -0.02 6 7 -0.11 -0.04 -0.03 0.01 0.00 0.01 0.00 -0.01 0.01 7 7 0.06 -0.05 0.08 0.01 0.01 0.00 0.01 0.01 0.00 8 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.03 -0.03 0.01 0.00 0.00 0.02 0.00 0.01 11 6 -0.01 0.06 -0.07 0.00 -0.02 0.01 0.00 -0.01 0.00 12 6 -0.07 -0.04 -0.01 0.02 -0.01 0.01 0.01 0.00 0.00 13 6 0.03 -0.01 0.03 -0.05 0.03 -0.03 0.00 0.00 -0.06 14 6 -0.01 0.00 0.00 0.04 0.02 -0.01 0.01 0.02 -0.01 15 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 16 6 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.01 0.00 0.00 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 18 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 -0.01 0.06 -0.04 0.02 -0.09 -0.03 0.23 27 6 0.01 -0.01 0.00 0.01 0.00 -0.02 0.07 -0.03 -0.03 28 6 -0.01 0.00 0.00 -0.03 0.04 -0.05 0.37 -0.15 -0.17 29 6 0.01 0.00 -0.01 -0.02 0.02 -0.03 0.13 -0.04 -0.10 30 6 -0.01 0.00 0.01 -0.05 0.02 0.02 -0.16 0.11 -0.05 31 6 -0.04 0.02 0.02 -0.05 -0.02 0.14 -0.15 0.03 0.14 32 1 0.17 0.49 -0.38 0.02 0.02 -0.01 0.04 0.05 -0.03 33 1 -0.50 -0.39 0.10 -0.03 -0.04 0.03 -0.02 -0.02 0.02 34 1 0.11 -0.05 -0.01 0.00 0.00 0.00 -0.36 0.17 0.01 35 1 0.01 0.03 0.00 -0.08 -0.14 0.01 -0.06 -0.07 0.01 36 1 -0.04 0.02 -0.02 0.04 -0.01 0.02 0.02 0.00 0.00 37 1 0.01 0.00 0.02 0.00 0.00 -0.01 -0.01 0.01 -0.03 38 1 0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 39 1 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.02 40 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.05 -0.03 0.00 41 1 0.00 -0.01 0.01 -0.26 -0.02 0.45 0.13 -0.03 -0.11 42 1 0.06 -0.03 -0.02 0.39 -0.20 -0.06 -0.39 0.26 -0.10 43 1 0.02 0.00 -0.04 0.29 0.05 -0.58 -0.30 0.12 0.13 44 1 0.00 0.09 0.07 0.01 -0.04 -0.04 0.05 0.05 0.01 45 1 -0.12 -0.21 -0.07 0.00 0.11 0.05 -0.04 0.02 0.00 46 1 -0.01 -0.02 -0.01 0.02 0.06 0.01 0.01 0.02 0.00 47 1 0.00 0.01 0.00 0.01 -0.05 -0.03 0.00 0.00 0.01 48 1 -0.01 0.00 0.00 0.05 0.01 0.00 0.02 0.02 0.00 94 95 96 A A A Frequencies -- 1314.3214 1315.5351 1327.0735 Red. masses -- 3.5411 2.9238 1.4396 Frc consts -- 3.6040 2.9813 1.4937 IR Inten -- 16.7476 36.5558 13.2690 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 5 7 -0.01 0.00 0.00 -0.12 -0.05 -0.02 -0.01 0.02 -0.01 6 7 -0.02 -0.01 0.00 -0.15 -0.08 -0.01 0.03 0.01 0.01 7 7 -0.01 0.01 -0.02 -0.05 0.10 -0.13 0.02 -0.01 0.02 8 7 0.02 0.04 -0.12 0.00 0.00 0.02 0.00 0.00 0.01 9 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.00 0.02 0.22 -0.03 0.16 -0.03 0.00 -0.02 11 6 0.00 0.00 0.00 0.03 -0.02 0.04 -0.01 -0.01 0.00 12 6 0.00 -0.01 -0.01 0.05 0.00 0.00 0.00 -0.04 -0.02 13 6 -0.01 0.02 0.02 0.01 0.01 0.01 -0.02 0.06 0.02 14 6 -0.01 -0.04 0.03 -0.02 -0.02 -0.01 -0.08 -0.09 -0.04 15 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.06 -0.01 0.02 16 6 -0.01 0.02 -0.03 0.01 0.00 0.00 0.01 0.01 0.00 17 6 0.11 -0.01 -0.04 -0.01 0.00 0.01 -0.01 0.00 0.00 18 6 -0.08 -0.07 0.25 0.01 0.01 -0.03 0.01 0.00 -0.01 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.22 0.09 0.11 0.03 -0.01 -0.02 0.02 -0.01 -0.03 21 6 0.00 0.01 -0.11 0.00 0.00 0.01 0.00 0.00 0.01 22 6 0.08 -0.04 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 23 6 -0.04 0.01 0.07 0.00 0.00 -0.01 0.01 0.00 -0.01 24 6 0.04 -0.01 -0.09 0.00 0.00 0.01 0.00 0.00 0.01 25 6 0.03 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.00 26 6 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.03 0.01 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.03 28 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 29 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 30 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 6 0.02 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.02 0.03 32 1 0.06 0.07 -0.04 0.46 0.57 -0.30 -0.05 -0.06 0.03 33 1 0.02 0.02 0.00 0.19 0.13 -0.02 -0.05 -0.04 0.01 34 1 -0.13 0.08 0.02 0.04 -0.02 0.00 -0.21 0.10 0.02 35 1 0.13 0.15 0.01 0.09 0.15 0.04 0.42 0.71 0.26 36 1 0.14 -0.02 -0.04 -0.02 0.00 0.00 -0.01 0.00 0.00 37 1 -0.09 0.09 -0.40 0.01 -0.01 0.05 0.02 -0.02 0.06 38 1 -0.03 0.02 0.00 0.01 0.00 0.00 0.03 -0.02 0.01 39 1 0.16 -0.12 0.28 -0.02 0.01 -0.03 -0.01 0.01 -0.03 40 1 0.53 -0.25 0.03 -0.06 0.03 0.00 -0.06 0.02 0.00 41 1 -0.03 0.00 0.05 0.00 0.00 0.00 -0.03 -0.01 0.06 42 1 0.08 -0.05 0.00 -0.01 0.00 0.00 0.09 -0.05 -0.01 43 1 0.04 -0.01 -0.04 0.00 0.00 0.01 0.04 0.00 -0.07 44 1 0.04 0.06 0.03 0.21 0.25 0.09 0.08 0.11 0.07 45 1 0.01 0.03 0.01 -0.03 -0.02 -0.02 0.00 0.10 0.03 46 1 -0.02 -0.03 0.03 -0.01 -0.04 -0.02 -0.02 -0.16 -0.08 47 1 0.00 0.04 0.04 -0.01 0.03 0.00 -0.05 0.15 0.01 48 1 -0.04 -0.01 -0.01 -0.03 0.01 0.01 -0.14 0.07 0.05 97 98 99 A A A Frequencies -- 1337.4436 1348.5471 1355.5801 Red. masses -- 2.1487 4.1483 3.4057 Frc consts -- 2.2645 4.4449 3.6873 IR Inten -- 3.8121 0.2422 1.7736 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.02 5 7 0.00 0.00 0.00 0.17 0.00 0.10 0.16 0.02 0.08 6 7 0.00 0.00 0.00 -0.08 0.00 -0.05 -0.06 0.01 -0.05 7 7 0.00 0.00 0.00 -0.14 -0.01 -0.07 -0.14 -0.02 -0.06 8 7 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.03 0.04 0.00 -0.03 0.03 11 6 0.00 0.00 0.00 0.09 0.03 0.03 0.10 0.02 0.04 12 6 0.00 0.00 0.00 -0.07 0.01 -0.03 -0.07 -0.02 -0.02 13 6 0.00 0.00 0.00 0.00 -0.03 0.01 -0.05 0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.02 0.03 0.00 -0.01 -0.04 15 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.02 16 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 17 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 6 0.01 0.00 -0.02 -0.01 -0.01 0.04 0.00 0.00 0.01 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.01 0.04 0.02 0.00 -0.05 0.00 0.00 -0.01 21 6 -0.02 0.02 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.06 -0.03 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 23 6 -0.15 0.05 0.19 0.01 0.00 -0.01 0.00 0.00 0.00 24 6 0.01 0.01 -0.07 0.01 -0.01 0.03 0.00 0.00 0.01 25 6 0.11 -0.05 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.15 0.10 -0.02 0.11 -0.08 0.03 27 6 0.00 0.00 0.00 0.08 0.01 -0.15 -0.05 -0.01 0.12 28 6 0.00 0.00 0.00 0.06 -0.08 0.13 -0.04 0.08 -0.14 29 6 0.00 0.00 0.00 -0.14 0.08 -0.01 0.11 -0.06 0.01 30 6 0.00 0.00 0.00 0.06 0.01 -0.12 -0.06 -0.01 0.11 31 6 0.00 0.00 0.00 0.07 -0.10 0.16 -0.06 0.07 -0.12 32 1 0.00 0.00 0.00 0.03 0.04 -0.01 0.01 0.02 -0.01 33 1 0.00 0.00 0.00 0.24 0.15 -0.01 0.20 0.11 0.02 34 1 0.01 -0.01 0.00 -0.22 0.11 0.02 -0.29 0.14 0.01 35 1 0.00 0.01 0.03 -0.02 -0.09 -0.19 0.06 0.19 0.26 36 1 -0.06 0.02 -0.02 0.03 -0.01 0.00 0.02 -0.01 0.01 37 1 0.15 -0.12 0.39 0.03 -0.03 0.11 0.00 0.00 0.01 38 1 0.45 -0.22 0.04 0.11 -0.06 0.03 0.02 -0.01 0.01 39 1 -0.12 0.13 -0.50 -0.02 0.02 -0.08 0.00 0.00 -0.01 40 1 -0.37 0.18 -0.08 -0.07 0.04 -0.01 -0.01 0.00 0.00 41 1 0.00 0.00 0.00 -0.05 0.00 0.07 0.02 -0.01 0.00 42 1 0.00 0.00 0.00 0.15 -0.07 -0.03 -0.03 0.01 0.02 43 1 0.00 0.00 0.00 0.00 0.01 -0.03 0.04 0.00 -0.06 44 1 0.00 0.00 0.00 -0.37 -0.42 -0.12 -0.34 -0.42 -0.13 45 1 0.00 0.00 0.00 0.28 0.21 0.09 0.28 0.31 0.13 46 1 0.00 0.00 -0.01 0.00 0.02 0.04 0.02 -0.03 -0.05 47 1 0.00 0.00 0.00 0.01 -0.02 0.02 -0.04 0.06 -0.02 48 1 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.03 0.04 0.03 100 101 102 A A A Frequencies -- 1357.9556 1381.0523 1387.1530 Red. masses -- 2.8524 1.6658 1.3643 Frc consts -- 3.0991 1.8719 1.5467 IR Inten -- 5.5826 24.2869 8.8329 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 5 7 -0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 6 7 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 7 7 0.03 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 8 7 0.01 0.03 -0.09 0.01 0.02 -0.06 0.00 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 12 6 0.01 -0.01 0.00 0.02 0.04 0.02 -0.07 -0.12 -0.07 13 6 -0.01 0.00 0.01 0.00 -0.02 0.01 0.05 0.00 0.01 14 6 0.00 -0.01 0.08 0.05 0.02 -0.15 0.02 0.03 -0.02 15 6 -0.02 0.01 -0.03 0.01 -0.02 0.05 -0.01 0.01 0.01 16 6 0.01 0.00 -0.02 -0.06 0.00 0.08 -0.01 -0.01 0.02 17 6 0.03 0.01 -0.05 0.00 0.01 -0.03 0.00 0.00 0.00 18 6 -0.05 -0.06 0.22 -0.02 -0.02 0.07 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.05 0.01 -0.18 0.01 0.00 -0.03 0.00 0.00 0.00 21 6 0.00 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 22 6 -0.11 0.05 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 23 6 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 24 6 0.06 -0.04 0.11 0.02 -0.01 0.03 0.00 0.00 0.00 25 6 -0.07 0.03 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 26 6 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 27 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.02 0.01 0.00 28 6 -0.02 0.02 -0.03 0.01 -0.02 0.03 0.00 -0.01 0.02 29 6 0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 30 6 -0.01 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.02 31 6 -0.01 0.02 -0.03 0.00 -0.01 0.02 0.01 -0.01 0.01 32 1 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.05 0.03 33 1 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 0.03 0.06 -0.03 34 1 -0.13 0.07 0.01 0.23 -0.10 -0.01 -0.01 0.01 0.00 35 1 0.09 -0.07 -0.41 -0.27 -0.04 0.80 -0.16 -0.16 0.13 36 1 0.19 -0.06 0.02 0.09 -0.03 0.01 0.01 0.00 0.00 37 1 0.11 -0.10 0.37 0.02 -0.02 0.05 0.00 0.00 0.00 38 1 0.43 -0.23 0.10 0.11 -0.06 0.02 0.01 0.00 0.00 39 1 -0.07 0.08 -0.30 -0.01 0.02 -0.08 0.00 0.00 -0.01 40 1 -0.18 0.10 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 41 1 0.00 0.00 0.02 0.00 0.01 -0.03 -0.01 0.01 -0.02 42 1 0.02 -0.01 0.01 -0.05 0.03 0.00 -0.06 0.03 0.00 43 1 0.02 -0.01 -0.01 -0.03 0.00 0.04 -0.02 0.00 0.02 44 1 0.08 0.11 0.05 -0.04 -0.10 -0.10 0.25 0.48 0.35 45 1 -0.05 -0.02 -0.01 -0.04 -0.19 -0.06 0.24 0.59 0.21 46 1 -0.02 0.03 0.10 0.05 -0.02 -0.17 -0.01 -0.02 -0.06 47 1 0.04 -0.04 0.06 -0.06 0.04 -0.13 0.02 -0.06 -0.06 48 1 0.02 -0.04 -0.04 0.00 0.03 0.05 0.03 -0.05 -0.01 103 104 105 A A A Frequencies -- 1404.3033 1415.5426 1438.5478 Red. masses -- 3.6222 1.2206 2.2044 Frc consts -- 4.2086 1.4411 2.6877 IR Inten -- 21.6959 5.7681 13.0240 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 4 8 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.04 5 7 -0.03 0.09 -0.11 0.00 -0.01 0.01 0.04 0.03 -0.01 6 7 0.13 0.12 -0.04 -0.01 -0.01 0.00 -0.03 -0.03 0.01 7 7 -0.15 -0.03 -0.06 0.01 0.00 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.15 -0.18 0.09 0.01 0.01 -0.01 0.02 0.03 -0.02 11 6 0.23 0.03 0.11 -0.01 0.00 0.00 -0.02 -0.03 0.02 12 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.01 -0.02 0.03 13 6 0.02 0.01 -0.02 -0.02 0.01 -0.01 -0.04 0.07 -0.09 14 6 0.00 0.00 0.02 0.00 0.00 0.01 -0.02 -0.03 0.04 15 6 0.00 0.02 0.01 0.00 0.11 0.07 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 26 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.09 -0.03 -0.08 27 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.09 0.05 0.02 28 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.02 -0.06 0.12 29 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.08 -0.02 -0.08 30 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.07 0.04 0.00 31 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.03 0.09 32 1 0.00 0.26 -0.27 0.00 -0.01 0.01 -0.01 -0.07 0.07 33 1 -0.20 -0.39 0.28 0.01 0.02 -0.01 0.09 0.07 -0.02 34 1 0.22 -0.10 -0.01 0.01 0.00 0.00 0.62 -0.31 -0.03 35 1 0.00 -0.02 -0.05 0.04 0.03 -0.07 0.21 0.20 -0.16 36 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 38 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.04 -0.02 -0.01 39 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.06 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 41 1 0.00 0.01 -0.04 0.01 0.00 0.00 0.04 0.06 -0.24 42 1 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.26 0.17 -0.06 43 1 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.02 0.05 -0.12 44 1 0.20 0.29 0.17 -0.04 -0.07 -0.04 -0.02 -0.12 -0.18 45 1 -0.31 -0.10 -0.03 0.01 -0.03 -0.01 0.11 0.09 0.07 46 1 -0.05 -0.07 -0.05 -0.23 -0.37 -0.38 -0.02 -0.02 0.08 47 1 0.05 -0.07 -0.06 0.22 -0.38 -0.38 0.00 0.01 0.01 48 1 -0.01 -0.10 -0.03 0.00 -0.53 -0.12 -0.08 0.02 0.00 106 107 108 A A A Frequencies -- 1450.7308 1465.2475 1485.9448 Red. masses -- 3.0657 2.5000 2.3717 Frc consts -- 3.8015 3.1623 3.0854 IR Inten -- 19.3726 62.5771 95.8149 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 -0.01 4 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 -0.04 5 7 0.00 0.00 0.00 0.07 0.12 -0.06 0.08 0.15 -0.10 6 7 0.00 0.00 0.00 -0.03 -0.05 0.03 -0.04 -0.06 0.04 7 7 0.00 0.00 0.00 -0.03 0.00 -0.02 -0.04 0.00 -0.02 8 7 0.00 -0.01 0.04 0.00 0.01 -0.01 0.01 -0.01 0.02 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 0.03 -0.02 0.04 0.05 -0.03 11 6 0.00 0.00 0.00 -0.02 -0.07 0.06 -0.02 -0.10 0.08 12 6 0.00 0.00 0.00 -0.08 -0.05 0.05 -0.04 -0.03 0.03 13 6 0.01 0.00 0.00 0.02 0.04 -0.10 -0.01 -0.05 0.11 14 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 16 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.02 17 6 0.04 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 -0.03 0.03 -0.10 -0.01 0.00 0.02 0.02 0.00 -0.01 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.05 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.14 -0.08 0.12 -0.01 0.01 -0.01 0.00 0.00 0.00 22 6 -0.10 0.07 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 23 6 -0.08 0.03 0.08 0.01 0.00 -0.01 0.00 0.00 0.01 24 6 0.13 -0.08 0.10 -0.01 0.00 -0.01 0.01 0.00 0.00 25 6 -0.10 0.07 -0.12 0.01 0.00 0.01 -0.01 0.01 0.00 26 6 -0.02 0.00 0.03 -0.10 0.01 0.12 0.05 0.00 -0.07 27 6 0.02 -0.01 0.00 0.07 -0.04 0.00 -0.03 0.02 -0.01 28 6 0.00 0.01 -0.03 0.01 0.04 -0.12 -0.01 -0.02 0.07 29 6 -0.02 0.00 0.02 -0.06 0.01 0.06 0.03 -0.01 -0.03 30 6 0.02 -0.01 0.00 0.05 -0.03 -0.01 -0.03 0.01 0.01 31 6 0.00 0.01 -0.02 0.00 0.02 -0.06 0.00 -0.01 0.03 32 1 0.00 0.00 0.00 -0.03 -0.12 0.10 -0.03 -0.15 0.13 33 1 0.00 0.00 0.00 0.16 0.08 0.01 0.17 0.07 0.04 34 1 -0.03 0.01 0.00 0.51 -0.24 -0.02 -0.55 0.27 0.03 35 1 -0.01 -0.01 -0.02 0.04 0.04 -0.02 -0.08 -0.08 0.04 36 1 -0.10 0.05 -0.06 0.01 0.00 0.00 0.00 0.00 0.02 37 1 -0.04 0.09 -0.50 0.00 -0.01 0.04 0.00 0.00 -0.01 38 1 0.33 -0.15 -0.10 -0.01 0.01 0.01 0.02 -0.01 0.00 39 1 -0.03 0.08 -0.47 0.00 0.00 0.03 0.01 0.00 0.00 40 1 0.35 -0.16 -0.07 -0.02 0.02 0.00 0.03 -0.02 0.00 41 1 0.00 -0.01 0.04 0.02 -0.05 0.10 -0.03 0.03 -0.03 42 1 0.06 -0.04 0.01 0.21 -0.14 0.05 -0.10 0.07 -0.03 43 1 0.00 -0.01 0.02 0.01 -0.04 0.08 0.00 0.02 -0.04 44 1 0.01 0.02 0.01 0.29 0.22 -0.38 0.21 0.22 -0.11 45 1 0.00 0.01 0.00 0.27 -0.19 0.04 -0.16 -0.47 -0.13 46 1 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 -0.10 47 1 0.00 0.00 0.01 0.00 0.01 0.01 0.02 -0.03 0.05 48 1 0.01 0.00 0.00 -0.03 0.03 0.00 0.12 -0.02 0.00 109 110 111 A A A Frequencies -- 1495.8990 1502.6225 1507.7587 Red. masses -- 1.2828 1.0765 1.1069 Frc consts -- 1.6913 1.4321 1.4826 IR Inten -- 3.4460 2.9703 16.3681 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.04 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.03 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.02 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 14 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.03 -0.01 0.01 15 6 0.00 0.00 0.00 0.02 -0.02 0.04 -0.04 -0.01 0.02 16 6 0.01 -0.01 0.02 0.03 -0.01 0.02 0.03 -0.02 0.03 17 6 0.01 0.00 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 18 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.03 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 25 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 26 6 -0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.02 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 31 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 -0.09 0.08 0.00 0.00 0.00 0.00 0.01 0.00 33 1 0.07 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.13 -0.08 -0.01 -0.06 0.02 0.00 0.04 -0.02 0.00 35 1 0.01 0.01 -0.01 0.01 -0.05 -0.10 0.05 0.07 -0.06 36 1 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.02 -0.03 37 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.03 38 1 -0.01 0.00 0.00 -0.03 0.01 -0.01 -0.04 0.02 -0.01 39 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.01 -0.03 40 1 -0.01 0.01 0.00 -0.03 0.02 -0.01 -0.05 0.02 -0.01 41 1 -0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 42 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.02 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 44 1 -0.28 -0.18 0.56 0.03 0.03 -0.04 0.00 -0.01 -0.01 45 1 -0.67 0.22 -0.05 0.03 -0.04 -0.01 0.01 0.01 0.01 46 1 0.02 0.03 0.01 0.29 0.38 -0.01 0.21 0.18 -0.57 47 1 -0.03 0.03 -0.04 -0.34 0.34 -0.50 -0.12 0.22 0.31 48 1 -0.04 -0.01 0.00 -0.35 -0.35 -0.07 0.61 -0.17 -0.04 112 113 114 A A A Frequencies -- 1514.7042 1528.5003 1548.9929 Red. masses -- 3.0029 3.3002 6.3186 Frc consts -- 4.0593 4.5428 8.9324 IR Inten -- 3.3644 239.3556 46.1880 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 9 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 4 8 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 7 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 7 0.04 -0.03 0.05 0.00 0.00 0.00 -0.25 0.14 -0.20 9 7 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 13 6 0.00 0.01 -0.03 0.03 -0.02 0.02 0.01 0.00 0.02 14 6 0.00 -0.02 0.04 0.00 0.00 -0.01 -0.02 0.04 -0.07 15 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 16 6 -0.08 0.06 -0.12 0.00 0.00 0.00 0.29 -0.20 0.34 17 6 -0.18 0.04 0.01 0.00 0.00 0.00 -0.12 0.03 0.01 18 6 0.23 -0.07 0.02 0.00 0.00 0.00 0.12 -0.02 -0.04 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.07 -0.04 0.02 21 6 0.01 0.01 -0.07 0.00 0.00 0.00 0.01 0.00 -0.01 22 6 -0.06 0.03 0.01 0.00 0.00 0.00 -0.03 0.02 -0.03 23 6 0.04 -0.03 0.09 0.00 0.00 0.00 0.00 -0.02 0.14 24 6 0.04 -0.01 -0.08 0.00 0.00 0.00 0.02 0.01 -0.14 25 6 -0.12 0.06 -0.01 0.00 0.00 0.00 -0.11 0.05 0.03 26 6 0.00 0.00 0.01 -0.11 0.10 -0.11 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.05 -0.02 0.15 0.00 0.00 0.00 28 6 0.00 0.00 -0.01 0.15 -0.05 -0.08 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.06 0.06 -0.08 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.10 -0.01 0.20 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.19 -0.08 -0.06 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 33 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 34 1 0.12 -0.06 0.00 0.08 -0.04 0.00 -0.08 0.05 0.00 35 1 0.01 0.00 0.07 -0.06 -0.05 0.05 0.07 0.06 -0.35 36 1 0.16 -0.11 0.21 0.00 0.00 0.00 -0.02 -0.03 0.07 37 1 0.10 -0.09 0.21 0.00 0.00 0.00 0.04 -0.04 0.08 38 1 0.29 -0.15 0.07 0.00 0.00 0.00 0.19 -0.09 0.00 39 1 0.15 -0.11 0.25 0.00 0.00 0.00 0.16 -0.12 0.27 40 1 0.37 -0.18 0.07 0.00 0.00 0.00 0.29 -0.15 0.10 41 1 0.00 0.00 0.00 0.27 -0.01 -0.39 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.34 -0.15 -0.12 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.31 0.01 -0.52 0.00 0.00 0.00 44 1 -0.04 -0.04 0.05 -0.03 0.02 0.13 0.03 0.03 -0.05 45 1 -0.03 0.08 0.02 -0.12 0.02 -0.02 0.03 -0.09 -0.02 46 1 0.17 0.17 -0.26 -0.01 -0.01 0.02 -0.07 -0.06 0.16 47 1 -0.15 0.19 -0.06 0.02 -0.02 0.04 0.07 -0.08 0.08 48 1 0.13 -0.23 -0.05 0.02 0.04 0.01 -0.04 0.20 0.04 115 116 117 A A A Frequencies -- 1559.7889 1566.4792 1607.0540 Red. masses -- 3.9428 3.7732 6.9218 Frc consts -- 5.6517 5.4553 10.5325 IR Inten -- 72.9184 8.5089 0.3235 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.13 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.06 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.15 -0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.01 0.00 0.00 -0.04 0.02 -0.03 -0.07 0.03 -0.03 9 7 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 10 6 0.13 0.21 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.26 0.18 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.01 0.01 0.02 -0.01 0.01 0.07 -0.04 0.06 17 6 0.00 0.00 0.00 -0.17 0.04 0.00 -0.08 0.02 0.02 18 6 0.00 0.00 0.00 0.25 -0.09 0.07 0.15 -0.03 -0.05 19 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.02 20 6 0.00 0.00 0.00 -0.13 0.08 -0.15 -0.25 0.07 0.28 21 6 0.00 0.00 0.00 0.00 -0.02 0.15 0.08 -0.01 -0.22 22 6 0.00 0.00 0.00 0.15 -0.07 -0.03 -0.21 0.09 0.10 23 6 0.00 0.00 0.00 -0.14 0.07 -0.05 0.19 -0.06 -0.26 24 6 0.00 0.00 0.00 0.04 -0.03 0.10 -0.05 -0.01 0.23 25 6 0.00 0.00 0.00 0.06 -0.02 -0.02 0.21 -0.08 -0.11 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.10 -0.44 0.38 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.36 -0.42 0.20 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.01 0.01 0.01 -0.03 0.02 0.01 -0.08 36 1 0.00 0.00 0.00 0.13 -0.09 0.19 -0.02 -0.03 0.07 37 1 0.00 0.00 0.00 -0.21 0.14 -0.44 0.22 -0.13 0.17 38 1 0.00 0.00 0.00 -0.37 0.20 -0.12 0.25 -0.15 0.18 39 1 0.00 0.00 0.01 -0.11 0.10 -0.34 -0.22 0.14 -0.23 40 1 0.01 0.00 0.00 -0.26 0.14 -0.09 -0.23 0.14 -0.20 41 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.13 0.11 -0.08 0.00 0.00 0.00 0.01 0.00 -0.01 45 1 0.13 -0.01 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 48 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 118 119 120 A A A Frequencies -- 1646.1679 1661.6311 1671.9614 Red. masses -- 7.2178 5.7140 7.8509 Frc consts -- 11.5241 9.2953 12.9308 IR Inten -- 17.1023 73.1317 4.3684 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 3 9 0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 4 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.13 -0.08 0.13 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.15 0.11 -0.24 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.23 -0.13 0.12 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.12 0.07 -0.12 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.14 -0.10 0.23 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.23 0.13 -0.12 0.00 0.00 0.00 26 6 -0.28 0.16 0.01 0.00 0.00 0.00 -0.02 -0.07 0.23 27 6 0.18 -0.06 -0.11 0.00 0.00 0.00 0.12 0.06 -0.35 28 6 -0.28 0.17 -0.04 0.00 0.00 0.00 0.02 -0.13 0.33 29 6 0.38 -0.21 -0.01 0.00 0.00 0.00 0.01 0.05 -0.16 30 6 -0.19 0.09 0.06 0.00 0.00 0.00 -0.11 -0.06 0.34 31 6 0.19 -0.14 0.09 0.00 0.00 0.00 -0.03 0.14 -0.34 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.08 -0.03 0.01 0.01 0.00 0.00 0.03 -0.02 0.00 35 1 -0.03 -0.03 0.02 0.00 0.00 -0.01 -0.01 -0.02 0.02 36 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.05 -0.07 0.39 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.33 0.16 0.04 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.03 0.07 -0.37 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.33 -0.15 -0.04 0.00 0.00 0.00 41 1 -0.03 -0.08 0.27 0.00 0.00 0.00 -0.27 0.04 0.30 42 1 -0.48 0.25 0.05 0.00 0.00 0.00 0.04 0.05 -0.18 43 1 -0.08 0.11 -0.18 0.00 0.00 0.00 0.27 -0.04 -0.30 44 1 0.00 0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.04 45 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 46 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 48 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2342.3063 3064.5100 3104.0785 Red. masses -- 12.6825 1.0347 1.0827 Frc consts -- 40.9962 5.7252 6.1462 IR Inten -- 118.8118 23.1133 0.7862 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 -0.39 0.24 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.05 -0.02 15 6 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.54 -0.33 0.49 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.08 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.01 0.00 0.00 0.75 -0.54 0.21 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.12 -0.06 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 0.17 46 1 0.00 0.00 0.00 -0.43 0.29 -0.09 -0.10 0.07 -0.02 47 1 0.00 0.00 0.00 0.53 0.35 -0.12 -0.05 -0.04 0.02 48 1 0.00 0.00 0.00 0.00 -0.17 0.53 0.00 0.01 -0.04 124 125 126 A A A Frequencies -- 3109.8913 3138.9125 3154.7521 Red. masses -- 1.0605 1.1028 1.1034 Frc consts -- 6.0431 6.4019 6.4700 IR Inten -- 14.6794 28.7007 15.2928 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.06 0.04 -0.06 -0.07 0.04 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.21 -0.15 0.06 -0.04 0.03 -0.01 0.11 -0.09 0.03 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.52 -0.40 0.19 0.00 0.00 0.00 -0.01 0.01 0.00 45 1 0.09 0.21 -0.64 0.00 0.00 0.01 0.00 0.01 -0.02 46 1 -0.03 0.02 -0.01 -0.18 0.14 -0.05 0.66 -0.45 0.13 47 1 -0.02 -0.01 0.01 -0.60 -0.40 0.13 0.14 0.11 -0.04 48 1 0.00 0.00 -0.01 0.02 -0.18 0.60 -0.01 -0.15 0.51 127 128 129 A A A Frequencies -- 3168.2850 3204.4550 3214.4250 Red. masses -- 1.1074 1.0884 1.0898 Frc consts -- 6.5497 6.5850 6.6347 IR Inten -- 4.4571 6.9140 2.7603 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.06 0.03 0.03 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.74 -0.33 -0.34 -0.03 0.01 0.01 38 1 0.00 0.00 0.00 -0.09 -0.02 0.46 0.01 0.00 -0.03 39 1 0.00 0.00 0.00 0.04 -0.02 -0.02 0.78 -0.33 -0.34 40 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 -0.02 0.40 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.53 0.41 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.10 0.21 -0.67 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3220.2982 3221.7960 3232.2861 Red. masses -- 1.0893 1.0953 1.0942 Frc consts -- 6.6555 6.6987 6.7353 IR Inten -- 2.2874 6.6832 1.7088 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.04 -0.02 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.08 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.05 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.40 0.18 0.18 0.03 -0.01 -0.01 38 1 0.00 0.00 0.00 -0.16 -0.04 0.86 0.01 0.00 -0.06 39 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.35 0.15 0.15 40 1 0.00 0.00 0.00 -0.01 0.00 0.07 -0.17 -0.05 0.89 41 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.06 -0.17 0.55 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.59 0.45 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3232.8377 3254.7318 3266.0401 Red. masses -- 1.0963 1.0911 1.0960 Frc consts -- 6.7506 6.8103 6.8880 IR Inten -- 0.9486 7.2607 7.3790 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.06 0.05 -0.04 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.05 0.46 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.08 0.16 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.72 -0.56 0.40 0.00 0.00 0.00 42 1 -0.08 -0.24 0.77 0.00 -0.01 0.02 0.00 0.00 0.00 43 1 0.42 -0.32 0.22 -0.01 0.01 -0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3275.0920 3281.7538 3609.2613 Red. masses -- 1.0994 1.0947 1.0669 Frc consts -- 6.9482 6.9466 8.1882 IR Inten -- 0.1130 5.6232 546.4842 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.06 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.05 0.02 -0.07 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.19 -0.01 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.57 -0.36 0.69 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.44 0.89 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.50 -0.19 0.84 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.04 0.02 0.02 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7930.72777******************** X 0.08190 0.96398 -0.25306 Y -0.51113 0.25860 0.81968 Z 0.85559 0.06222 0.51390 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01092 0.00342 0.00311 Rotational constants (GHZ): 0.22756 0.07130 0.06476 Zero-point vibrational energy 939490.0 (Joules/Mol) 224.54350 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.64 33.69 36.53 47.04 51.80 (Kelvin) 67.94 85.49 95.95 111.23 128.42 153.42 203.01 219.45 229.80 249.51 269.91 291.48 318.51 323.68 362.95 393.34 410.91 416.03 424.75 451.63 490.82 543.90 559.52 572.00 582.12 590.13 627.72 667.75 677.98 690.76 769.67 778.65 813.84 817.19 818.18 837.29 840.41 898.57 913.89 929.94 949.34 959.43 998.46 1008.79 1023.07 1037.02 1060.24 1096.39 1111.00 1113.16 1122.54 1134.37 1189.11 1220.63 1225.60 1232.94 1250.65 1271.94 1287.97 1289.20 1328.14 1352.76 1365.16 1400.05 1403.85 1409.76 1425.11 1456.03 1473.73 1487.81 1494.49 1528.62 1551.64 1590.11 1606.63 1627.72 1648.84 1659.68 1685.46 1698.70 1735.65 1740.68 1765.71 1772.12 1780.80 1786.85 1822.26 1873.03 1891.01 1892.76 1909.36 1924.28 1940.26 1950.37 1953.79 1987.02 1995.80 2020.48 2036.65 2069.75 2087.28 2108.16 2137.94 2152.26 2161.94 2169.33 2179.32 2199.17 2228.65 2244.19 2253.81 2312.19 2368.47 2390.71 2405.58 3370.05 4409.14 4466.07 4474.43 4516.19 4538.98 4558.45 4610.49 4624.83 4633.29 4635.44 4650.53 4651.33 4682.83 4699.10 4712.12 4721.71 5192.92 Zero-point correction= 0.357833 (Hartree/Particle) Thermal correction to Energy= 0.384444 Thermal correction to Enthalpy= 0.385388 Thermal correction to Gibbs Free Energy= 0.297443 Sum of electronic and zero-point Energies= -1795.077028 Sum of electronic and thermal Energies= -1795.050417 Sum of electronic and thermal Enthalpies= -1795.049472 Sum of electronic and thermal Free Energies= -1795.137418 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.242 101.947 185.096 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.968 Vibrational 239.465 95.985 104.013 Vibration 1 0.593 1.986 7.294 Vibration 2 0.593 1.985 6.321 Vibration 3 0.593 1.985 6.160 Vibration 4 0.594 1.983 5.659 Vibration 5 0.594 1.982 5.468 Vibration 6 0.595 1.979 4.931 Vibration 7 0.597 1.974 4.476 Vibration 8 0.598 1.970 4.249 Vibration 9 0.599 1.964 3.958 Vibration 10 0.602 1.957 3.676 Vibration 11 0.606 1.944 3.329 Vibration 12 0.615 1.912 2.789 Vibration 13 0.619 1.900 2.640 Vibration 14 0.622 1.892 2.553 Vibration 15 0.627 1.875 2.398 Vibration 16 0.632 1.857 2.251 Vibration 17 0.639 1.836 2.109 Vibration 18 0.648 1.809 1.948 Vibration 19 0.650 1.803 1.919 Vibration 20 0.664 1.759 1.715 Vibration 21 0.676 1.722 1.575 Vibration 22 0.683 1.700 1.500 Vibration 23 0.686 1.694 1.479 Vibration 24 0.689 1.683 1.444 Vibration 25 0.702 1.647 1.342 Vibration 26 0.721 1.593 1.207 Vibration 27 0.748 1.517 1.047 Vibration 28 0.757 1.494 1.004 Vibration 29 0.764 1.475 0.972 Vibration 30 0.770 1.460 0.946 Vibration 31 0.774 1.448 0.926 Vibration 32 0.797 1.391 0.838 Vibration 33 0.822 1.330 0.754 Vibration 34 0.828 1.314 0.734 Vibration 35 0.836 1.294 0.710 Vibration 36 0.890 1.173 0.576 Vibration 37 0.896 1.159 0.563 Vibration 38 0.922 1.106 0.513 Vibration 39 0.924 1.101 0.508 Vibration 40 0.925 1.099 0.507 Vibration 41 0.939 1.070 0.482 Vibration 42 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.153460-136 -136.814004 -315.025885 Total V=0 0.598863D+28 27.777328 63.959660 Vib (Bot) 0.159565-152 -152.797062 -351.828237 Vib (Bot) 1 0.144444D+02 1.159700 2.670308 Vib (Bot) 2 0.884590D+01 0.946742 2.179954 Vib (Bot) 3 0.815652D+01 0.911505 2.098818 Vib (Bot) 4 0.633161D+01 0.801514 1.845554 Vib (Bot) 5 0.574911D+01 0.759601 1.749046 Vib (Bot) 6 0.437926D+01 0.641401 1.476881 Vib (Bot) 7 0.347542D+01 0.541007 1.245715 Vib (Bot) 8 0.309392D+01 0.490509 1.129440 Vib (Bot) 9 0.266510D+01 0.425714 0.980242 Vib (Bot) 10 0.230386D+01 0.362456 0.834585 Vib (Bot) 11 0.192209D+01 0.283773 0.653412 Vib (Bot) 12 0.144062D+01 0.158550 0.365076 Vib (Bot) 13 0.132844D+01 0.123342 0.284006 Vib (Bot) 14 0.126584D+01 0.102379 0.235736 Vib (Bot) 15 0.116076D+01 0.064742 0.149073 Vib (Bot) 16 0.106779D+01 0.028485 0.065590 Vib (Bot) 17 0.983244D+00 -0.007339 -0.016898 Vib (Bot) 18 0.892998D+00 -0.049150 -0.113171 Vib (Bot) 19 0.877398D+00 -0.056803 -0.130795 Vib (Bot) 20 0.772853D+00 -0.111903 -0.257667 Vib (Bot) 21 0.705692D+00 -0.151385 -0.348577 Vib (Bot) 22 0.671181D+00 -0.173160 -0.398717 Vib (Bot) 23 0.661658D+00 -0.179366 -0.413006 Vib (Bot) 24 0.645912D+00 -0.189827 -0.437093 Vib (Bot) 25 0.601026D+00 -0.221107 -0.509117 Vib (Bot) 26 0.543919D+00 -0.264466 -0.608955 Vib (Bot) 27 0.478939D+00 -0.319720 -0.736182 Vib (Bot) 28 0.462024D+00 -0.335335 -0.772137 Vib (Bot) 29 0.449127D+00 -0.347631 -0.800450 Vib (Bot) 30 0.439042D+00 -0.357494 -0.823160 Vib (Bot) 31 0.431294D+00 -0.365227 -0.840966 Vib (Bot) 32 0.397401D+00 -0.400771 -0.922809 Vib (Bot) 33 0.365234D+00 -0.437429 -1.007217 Vib (Bot) 34 0.357583D+00 -0.446623 -1.028388 Vib (Bot) 35 0.348324D+00 -0.458016 -1.054622 Vib (Bot) 36 0.297582D+00 -0.526393 -1.212065 Vib (Bot) 37 0.292426D+00 -0.533984 -1.229543 Vib (Bot) 38 0.273256D+00 -0.563430 -1.297346 Vib (Bot) 39 0.271515D+00 -0.566206 -1.303737 Vib (Bot) 40 0.271000D+00 -0.567031 -1.305638 Vib (Bot) 41 0.261340D+00 -0.582794 -1.341932 Vib (Bot) 42 0.259799D+00 -0.585362 -1.347846 Vib (V=0) 0.622686D+12 11.794269 27.157309 Vib (V=0) 1 0.149531D+02 1.174730 2.704917 Vib (V=0) 2 0.936002D+01 0.971277 2.236448 Vib (V=0) 3 0.867183D+01 0.938111 2.160080 Vib (V=0) 4 0.685132D+01 0.835774 1.924442 Vib (V=0) 5 0.627081D+01 0.797324 1.835906 Vib (V=0) 6 0.490771D+01 0.690879 1.590808 Vib (V=0) 7 0.401120D+01 0.603275 1.389091 Vib (V=0) 8 0.363406D+01 0.560393 1.290352 Vib (V=0) 9 0.321160D+01 0.506721 1.166769 Vib (V=0) 10 0.285749D+01 0.455985 1.049944 Vib (V=0) 11 0.248606D+01 0.395511 0.910698 Vib (V=0) 12 0.202492D+01 0.306409 0.705533 Vib (V=0) 13 0.191942D+01 0.283170 0.652023 Vib (V=0) 14 0.186101D+01 0.269749 0.621120 Vib (V=0) 15 0.176387D+01 0.246466 0.567508 Vib (V=0) 16 0.167906D+01 0.225065 0.518232 Vib (V=0) 17 0.160307D+01 0.204953 0.471922 Vib (V=0) 18 0.152345D+01 0.182828 0.420976 Vib (V=0) 19 0.150986D+01 0.178938 0.412020 Vib (V=0) 20 0.142049D+01 0.152438 0.351002 Vib (V=0) 21 0.136487D+01 0.135091 0.311059 Vib (V=0) 22 0.133695D+01 0.126115 0.290390 Vib (V=0) 23 0.132933D+01 0.123633 0.284677 Vib (V=0) 24 0.131682D+01 0.119528 0.275223 Vib (V=0) 25 0.128181D+01 0.107825 0.248276 Vib (V=0) 26 0.123882D+01 0.093006 0.214155 Vib (V=0) 27 0.119237D+01 0.076413 0.175947 Vib (V=0) 28 0.118078D+01 0.072170 0.166178 Vib (V=0) 29 0.117210D+01 0.068964 0.158795 Vib (V=0) 30 0.116540D+01 0.066475 0.153065 Vib (V=0) 31 0.116031D+01 0.064575 0.148690 Vib (V=0) 32 0.113869D+01 0.056406 0.129880 Vib (V=0) 33 0.111919D+01 0.048904 0.112605 Vib (V=0) 34 0.111471D+01 0.047161 0.108592 Vib (V=0) 35 0.110937D+01 0.045076 0.103791 Vib (V=0) 36 0.108185D+01 0.034169 0.078677 Vib (V=0) 37 0.107923D+01 0.033116 0.076252 Vib (V=0) 38 0.106980D+01 0.029301 0.067469 Vib (V=0) 39 0.106896D+01 0.028963 0.066690 Vib (V=0) 40 0.106872D+01 0.028863 0.066460 Vib (V=0) 41 0.106418D+01 0.027015 0.062204 Vib (V=0) 42 0.106347D+01 0.026724 0.061535 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359207D+09 8.555345 19.699409 Rotational 0.267740D+08 7.427714 17.102943 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 0.000000021 -0.000000175 2 9 0.000000226 0.000000527 0.000000250 3 9 0.000000256 0.000000667 0.000000188 4 8 0.000000024 0.000000102 0.000000017 5 7 0.000000223 0.000000084 0.000000368 6 7 0.000000145 -0.000000212 0.000000441 7 7 0.000000213 -0.000000003 0.000000612 8 7 -0.000000115 -0.000000086 -0.000000207 9 7 -0.000000488 -0.000001151 -0.000000495 10 6 0.000000191 -0.000000231 0.000000610 11 6 0.000000251 0.000000090 0.000000567 12 6 0.000000121 0.000000064 0.000000262 13 6 0.000000088 0.000000188 0.000000084 14 6 0.000000030 0.000000253 -0.000000088 15 6 -0.000000016 0.000000394 -0.000000264 16 6 -0.000000021 0.000000054 -0.000000157 17 6 -0.000000165 -0.000000217 -0.000000267 18 6 -0.000000192 -0.000000264 -0.000000248 19 6 -0.000000447 -0.000000990 -0.000000468 20 6 -0.000000242 -0.000000449 -0.000000306 21 6 -0.000000292 -0.000000634 -0.000000326 22 6 -0.000000374 -0.000000804 -0.000000377 23 6 -0.000000371 -0.000000816 -0.000000390 24 6 -0.000000321 -0.000000626 -0.000000407 25 6 -0.000000255 -0.000000450 -0.000000341 26 6 0.000000164 0.000000420 0.000000156 27 6 0.000000176 0.000000453 0.000000141 28 6 0.000000220 0.000000645 0.000000217 29 6 0.000000315 0.000000779 0.000000284 30 6 0.000000312 0.000000740 0.000000294 31 6 0.000000255 0.000000557 0.000000214 32 1 0.000000201 -0.000000316 0.000000620 33 1 0.000000340 0.000000236 0.000000634 34 1 -0.000000025 -0.000000016 -0.000000060 35 1 0.000000072 0.000000345 -0.000000025 36 1 -0.000000208 -0.000000311 -0.000000323 37 1 -0.000000280 -0.000000639 -0.000000301 38 1 -0.000000400 -0.000000951 -0.000000394 39 1 -0.000000328 -0.000000632 -0.000000410 40 1 -0.000000214 -0.000000314 -0.000000320 41 1 0.000000117 0.000000343 0.000000082 42 1 0.000000367 0.000000919 0.000000335 43 1 0.000000360 0.000000847 0.000000355 44 1 0.000000180 0.000000171 0.000000322 45 1 0.000000071 -0.000000058 0.000000215 46 1 -0.000000061 0.000000314 -0.000000319 47 1 -0.000000060 0.000000417 -0.000000381 48 1 0.000000039 0.000000540 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001151 RMS 0.000000382 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000070 RMS 0.000000010 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00207 0.00225 0.00239 0.00292 0.00368 Eigenvalues --- 0.00713 0.00821 0.01005 0.01442 0.01541 Eigenvalues --- 0.01590 0.01604 0.01707 0.01747 0.01841 Eigenvalues --- 0.01891 0.02017 0.02139 0.02213 0.02313 Eigenvalues --- 0.02324 0.02352 0.02394 0.02524 0.02531 Eigenvalues --- 0.02698 0.02718 0.02872 0.02875 0.03256 Eigenvalues --- 0.03656 0.03702 0.03803 0.04332 0.04403 Eigenvalues --- 0.04630 0.04667 0.04761 0.04861 0.05110 Eigenvalues --- 0.05339 0.05801 0.06236 0.06417 0.07253 Eigenvalues --- 0.07649 0.07792 0.07896 0.08422 0.09578 Eigenvalues --- 0.10344 0.10701 0.11137 0.11433 0.11562 Eigenvalues --- 0.11696 0.11951 0.12018 0.12025 0.12277 Eigenvalues --- 0.12857 0.13720 0.14794 0.15428 0.15793 Eigenvalues --- 0.16223 0.17371 0.17451 0.17715 0.17977 Eigenvalues --- 0.18334 0.18756 0.19179 0.19197 0.19433 Eigenvalues --- 0.19609 0.19729 0.19806 0.20968 0.21383 Eigenvalues --- 0.21871 0.22450 0.22675 0.23345 0.23610 Eigenvalues --- 0.25276 0.26074 0.26257 0.27135 0.27685 Eigenvalues --- 0.29050 0.29448 0.30032 0.30557 0.33471 Eigenvalues --- 0.33654 0.34053 0.34202 0.34471 0.34587 Eigenvalues --- 0.34716 0.34956 0.35089 0.35428 0.36072 Eigenvalues --- 0.36349 0.36557 0.36581 0.36809 0.36841 Eigenvalues --- 0.37223 0.37233 0.37568 0.37723 0.37998 Eigenvalues --- 0.38084 0.38433 0.40254 0.41228 0.41787 Eigenvalues --- 0.42360 0.42952 0.43343 0.44948 0.45953 Eigenvalues --- 0.46470 0.46759 0.47369 0.47819 0.47875 Eigenvalues --- 0.48139 0.49493 0.51465 0.51919 0.52612 Eigenvalues --- 0.56831 0.60497 1.23954 Angle between quadratic step and forces= 77.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31581 0.00000 0.00000 0.00000 0.00000 3.31581 R2 3.26469 0.00000 0.00000 0.00000 0.00000 3.26469 R3 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R4 2.55238 0.00000 0.00000 0.00000 0.00000 2.55238 R5 2.66759 0.00000 0.00000 0.00000 0.00000 2.66759 R6 1.84602 0.00000 0.00000 0.00000 0.00000 1.84602 R7 2.57286 0.00000 0.00000 0.00000 0.00000 2.57286 R8 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 R9 2.74449 0.00000 0.00000 0.00000 0.00000 2.74449 R10 2.50350 0.00000 0.00000 0.00000 0.00000 2.50350 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50180 0.00000 0.00000 0.00000 0.00000 2.50180 R13 2.46645 0.00000 0.00000 0.00000 0.00000 2.46645 R14 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 R15 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.95421 0.00000 0.00000 0.00000 0.00000 2.95421 R19 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.97984 0.00000 0.00000 0.00000 0.00000 2.97984 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91575 0.00000 0.00000 0.00000 0.00000 2.91575 R24 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R25 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R29 2.59481 0.00000 0.00000 0.00000 0.00000 2.59481 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78534 0.00000 0.00000 0.00000 0.00000 2.78534 R32 2.70721 0.00000 0.00000 0.00000 0.00000 2.70721 R33 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R34 2.65616 0.00000 0.00000 0.00000 0.00000 2.65616 R35 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R36 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R37 2.65672 0.00000 0.00000 0.00000 0.00000 2.65672 R38 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R39 2.65461 0.00000 0.00000 0.00000 0.00000 2.65461 R40 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R43 2.64450 0.00000 0.00000 0.00000 0.00000 2.64450 R44 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R45 2.62551 0.00000 0.00000 0.00000 0.00000 2.62551 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R48 2.63513 0.00000 0.00000 0.00000 0.00000 2.63513 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55836 0.00000 0.00000 0.00000 0.00000 1.55836 A2 1.86590 0.00000 0.00000 0.00000 0.00000 1.86590 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A5 2.26568 0.00000 0.00000 0.00000 0.00000 2.26568 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A8 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A9 2.01240 0.00000 0.00000 0.00000 0.00000 2.01240 A10 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A11 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A12 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20662 0.00000 0.00000 0.00000 0.00000 2.20662 A15 1.97696 0.00000 0.00000 0.00000 0.00000 1.97696 A16 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A19 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A20 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A21 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A22 1.92330 0.00000 0.00000 0.00000 0.00000 1.92330 A23 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A24 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A25 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A26 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A27 1.94855 0.00000 0.00000 0.00000 0.00000 1.94855 A28 1.93540 0.00000 0.00000 0.00000 0.00000 1.93540 A29 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A32 1.88774 0.00000 0.00000 0.00000 0.00000 1.88774 A33 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A36 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A37 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88900 A39 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A40 2.13662 0.00000 0.00000 0.00000 0.00000 2.13662 A41 2.16654 0.00000 0.00000 0.00000 0.00000 2.16654 A42 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A43 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.24625 0.00000 0.00000 0.00000 0.00000 2.24625 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.20655 0.00000 0.00000 0.00000 0.00000 2.20655 A48 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A49 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A50 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A51 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A52 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A53 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A54 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A55 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A58 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A59 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A60 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A61 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A62 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A63 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A64 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A65 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A66 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.03944 0.00000 0.00000 0.00000 0.00000 2.03944 A69 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A70 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A71 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A72 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 A73 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A74 2.13871 0.00000 0.00000 0.00000 0.00000 2.13871 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A77 2.12193 0.00000 0.00000 0.00000 0.00000 2.12193 A78 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A79 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A82 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A83 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14337 0.00000 0.00000 0.00000 0.00000 3.14337 D1 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D2 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D3 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D4 -3.11204 0.00000 0.00000 0.00000 0.00000 -3.11204 D5 1.23328 0.00000 0.00000 0.00000 0.00000 1.23328 D6 -0.87111 0.00000 0.00000 0.00000 0.00000 -0.87111 D7 -2.96875 0.00000 0.00000 0.00000 0.00000 -2.96875 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D10 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D11 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D12 -3.11836 0.00000 0.00000 0.00000 0.00000 -3.11836 D13 0.03185 0.00000 0.00000 0.00000 0.00000 0.03185 D14 -1.56239 0.00000 0.00000 0.00000 0.00000 -1.56239 D15 2.57636 0.00000 0.00000 0.00000 0.00000 2.57636 D16 0.53801 0.00000 0.00000 0.00000 0.00000 0.53801 D17 1.55090 0.00000 0.00000 0.00000 0.00000 1.55090 D18 -0.59353 0.00000 0.00000 0.00000 0.00000 -0.59353 D19 -2.63188 0.00000 0.00000 0.00000 0.00000 -2.63188 D20 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D21 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D25 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12139 0.00000 0.00000 0.00000 0.00000 -3.12139 D28 0.01242 0.00000 0.00000 0.00000 0.00000 0.01242 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 0.90991 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.02352 0.00000 0.00000 0.00000 0.00000 3.02352 D32 -1.14109 0.00000 0.00000 0.00000 0.00000 -1.14109 D33 3.03994 0.00000 0.00000 0.00000 0.00000 3.03994 D34 -1.12964 0.00000 0.00000 0.00000 0.00000 -1.12964 D35 0.98893 0.00000 0.00000 0.00000 0.00000 0.98893 D36 -1.15727 0.00000 0.00000 0.00000 0.00000 -1.15726 D37 0.95634 0.00000 0.00000 0.00000 0.00000 0.95634 D38 3.07491 0.00000 0.00000 0.00000 0.00000 3.07492 D39 -1.05217 0.00000 0.00000 0.00000 0.00000 -1.05217 D40 1.08381 0.00000 0.00000 0.00000 0.00000 1.08381 D41 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D42 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D43 -1.02728 0.00000 0.00000 0.00000 0.00000 -1.02728 D44 1.03588 0.00000 0.00000 0.00000 0.00000 1.03588 D45 1.00848 0.00000 0.00000 0.00000 0.00000 1.00849 D46 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D47 -1.07556 0.00000 0.00000 0.00000 0.00000 -1.07556 D48 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D49 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D50 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 D51 -1.05859 0.00000 0.00000 0.00000 0.00000 -1.05859 D52 -2.10885 0.00000 0.00000 0.00000 0.00000 -2.10885 D53 1.04761 0.00000 0.00000 0.00000 0.00000 1.04761 D54 1.00684 0.00000 0.00000 0.00000 0.00000 1.00684 D55 3.10218 0.00000 0.00000 0.00000 0.00000 3.10218 D56 -1.09058 0.00000 0.00000 0.00000 0.00000 -1.09058 D57 -1.14313 0.00000 0.00000 0.00000 0.00000 -1.14313 D58 0.95220 0.00000 0.00000 0.00000 0.00000 0.95220 D59 3.04263 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.08050 0.00000 0.00000 0.00000 0.00000 3.08050 D61 -1.10735 0.00000 0.00000 0.00000 0.00000 -1.10735 D62 0.98308 0.00000 0.00000 0.00000 0.00000 0.98308 D63 2.35671 0.00000 0.00000 0.00000 0.00000 2.35671 D64 -0.81464 0.00000 0.00000 0.00000 0.00000 -0.81464 D65 -1.76874 0.00000 0.00000 0.00000 0.00000 -1.76874 D66 1.34310 0.00000 0.00000 0.00000 0.00000 1.34310 D67 0.29759 0.00000 0.00000 0.00000 0.00000 0.29758 D68 -2.87377 0.00000 0.00000 0.00000 0.00000 -2.87377 D69 -0.01183 0.00000 0.00000 0.00000 0.00000 -0.01183 D70 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D71 3.10424 0.00000 0.00000 0.00000 0.00000 3.10424 D72 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02286 D73 2.87684 0.00000 0.00000 0.00000 0.00000 2.87684 D74 -0.26773 0.00000 0.00000 0.00000 0.00000 -0.26773 D75 -0.27999 0.00000 0.00000 0.00000 0.00000 -0.27999 D76 2.85863 0.00000 0.00000 0.00000 0.00000 2.85862 D77 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D78 -0.03263 0.00000 0.00000 0.00000 0.00000 -0.03263 D79 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D82 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D83 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D87 -3.11669 0.00000 0.00000 0.00000 0.00000 -3.11669 D88 0.01555 0.00000 0.00000 0.00000 0.00000 0.01555 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D91 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D92 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D93 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D94 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D95 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D96 3.14002 0.00000 0.00000 0.00000 0.00000 3.14003 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D100 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D101 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D102 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D107 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D108 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D109 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D111 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D112 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D113 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D114 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D115 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D116 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D117 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D122 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.452595D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-JACEK-WORKSTATION\Freq\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1\JACOL \16-Dec-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq\\gaussian input\\0,1\S,-2.9768518053,7.9717284181,6.6 969274488\F,-2.0169027655,10.8115783542,2.7837926278\F,2.3671250474,9. 3751555563,-0.1026969317\O,1.1049270256,8.4344904376,4.4453202455\N,1. 1235760702,11.2291120934,5.0903258115\N,2.1320183402,10.9518245742,5.9 620110752\N,2.7100455761,12.6715689831,4.5954959157\N,-0.4861384355,7. 3704725139,6.5014328881\N,3.7564714172,4.1784758209,12.018941603\C,3.0 52625579,11.8417421739,5.6219923948\C,1.492178982,12.2533115489,4.2879 940486\C,-0.1016313339,10.4493578468,5.0993494906\C,-0.0459629508,9.20 06481532,4.1604463257\C,-1.344572125,8.3313024373,4.3710524789\C,-1.35 95961771,7.0971728123,3.4450986175\C,-1.4660482021,7.8839986972,5.8089 113675\C,-2.1891942124,7.2680304839,8.0640447151\C,-0.8672374323,7.020 3957585,7.7873763997\C,2.9764157581,4.6633758604,11.3041534441\C,0.121 7863235,6.4240486411,8.7031777999\C,-0.1192362336,6.345752909,10.08648 93887\C,0.8096143901,5.7684030716,10.9409037607\C,2.0142267297,5.25875 51291,10.4254933163\C,2.2700669756,5.3396218692,9.0465985817\C,1.33199 51893,5.9163441973,8.1999069891\C,0.0661332785,9.6526179662,2.70097529 84\C,1.1811725483,9.3016608515,1.9316511791\C,1.278875294,9.7308733256 ,0.6138661905\C,0.3016377379,10.5097550821,0.0073803402\C,-0.815226301 5,10.8680888699,0.7615036242\C,-0.9098871915,10.4379425094,2.077696370 3\H,4.0018169491,11.898740178,6.1369108987\H,0.8510496067,12.655872428 6,3.5168812928\H,0.9593869279,8.0161332494,5.3159955914\H,-2.207895888 1,8.9585419983,4.1353872263\H,-2.7397640617,7.0607411477,8.9694223996\ H,-1.0327927694,6.7547903204,10.5044700095\H,0.6145138294,5.7161465383 ,12.0063014644\H,3.1992546256,4.9484483144,8.6470716558\H,1.5284395142 ,5.9711246313,7.135923388\H,1.9653504954,8.6981110221,2.3685654801\H,0 .4152759925,10.8246966583,-1.0233960877\H,-1.6113945814,11.4737885036, 0.3437793546\H,-0.9314050074,11.0978354524,4.8149848455\H,-0.249470332 5,10.1251972565,6.1298106753\H,-0.4726341735,6.4839578652,3.6174404124 \H,-2.2478288499,6.4892913816,3.6365634028\H,-1.373672373,7.4019861078 ,2.3962331849\\Version=ES64L-G09RevD.01\HF=-1795.4348606\RMSD=3.002e-1 0\RMSF=3.823e-07\ZeroPoint=0.3578328\Thermal=0.3844439\Dipole=-3.78626 62,0.1846023,-1.1269583\DipoleDeriv=-0.3084386,0.0248207,0.1961261,0.2 066229,0.0238722,0.1158848,-0.1530547,0.2011401,-0.2447262,-0.846643,0 .2214293,0.4643147,0.2487083,-0.2746874,-0.0782945,0.3685046,-0.062377 1,-0.6042564,-0.9234265,0.2283513,0.6488831,0.2605087,-0.2315653,-0.18 77033,0.4985449,-0.1185923,-0.641776,-0.7397366,0.0583206,-0.004042,-0 .0203233,-0.8993511,0.2302716,-0.0756252,0.1482366,-0.7946678,-0.53916 18,-0.378889,0.0406106,-0.2738826,-0.3285696,-0.06841,-0.0178818,-0.07 39207,-0.0672601,-0.0465984,0.147623,0.0102023,-0.0856502,-0.4263953,0 .1420944,0.1810789,0.3118076,-0.3571331,-0.7274011,-0.2939826,-0.10227 91,-0.1322085,-0.5285364,0.0802859,-0.1153638,0.0077436,-0.4571483,-0. 940555,0.0868631,0.0457427,0.206562,-0.4515898,0.2745677,-0.1260809,0. 2019233,-0.6009332,-0.5436658,0.1195039,-0.2026683,0.1112545,-0.453295 ,0.1214928,-0.1874798,0.1196032,-0.5218962,0.3218615,-0.0239121,0.1569 222,-0.0455817,0.146262,-0.2021186,0.2205221,-0.1220058,0.3318482,0.46 0913,0.3037496,0.0430588,0.3751558,0.4804773,-0.0384108,-0.1183424,-0. 202081,0.1429844,0.4795784,0.2762331,0.0160574,0.23466,0.3077703,0.139 0772,0.0048747,-0.0058858,0.0811445,0.4788869,-0.0479062,-0.0018402,0. 0112442,0.7501664,-0.2425802,0.1304972,-0.0643764,0.5553056,-0.0055923 ,0.0444143,0.0603561,-0.0746533,0.0558,-0.150088,-0.0129517,-0.027907, -0.0435621,0.038177,-0.0949024,0.0279203,-0.0122137,-0.0042886,0.18115 35,0.0370745,0.050399,-0.0196188,0.7781571,0.0258567,-0.5047971,-0.145 1248,-0.030486,0.0029355,-0.3248139,-0.1622532,0.5905327,0.1157134,-0. 138218,0.0890662,-0.2101647,-0.1433205,-0.1020671,0.2844331,-0.0846701 ,-0.1464747,-0.0013297,-0.0142648,0.0885617,-0.0976258,0.1830149,-0.12 96407,0.2090616,-0.1841277,0.3109045,0.4542012,-0.1978745,0.3769031,-0 .1864485,0.3096197,-0.2138411,0.3525162,-0.2110438,0.3884668,0.3659981 ,-0.2150965,0.3315426,-0.1289027,0.1596091,-0.1422852,0.2456788,-0.152 8196,0.3225262,-0.0293442,-0.0221873,-0.1922574,-0.0308645,-0.1342201, 0.1225219,-0.1926557,0.1395481,-0.3404296,0.067217,-0.1012082,0.150618 6,-0.0599894,-0.0360179,-0.0912891,-0.0409399,-0.0124932,0.1438237,-0. 1248741,0.1248609,-0.2286358,0.1123506,-0.0356079,0.1317619,-0.2379151 ,0.142683,-0.1130204,0.1448891,-0.1063257,-0.0422499,-0.1401996,-0.011 112,-0.0152787,0.1476655,-0.1020807,0.110478,-0.369756,0.1526469,-0.17 42824,0.1337555,-0.1941682,0.0503129,-0.1059105,0.026029,0.0352,-0.072 321,-0.0993704,0.1765662,-0.0101293,-0.109171,-0.1071969,-0.1159881,-0 .0099869,0.0886782,-0.1204581,0.0199215,-0.1208902,-0.0925389,-0.12685 5,0.0912303,0.1956061,-0.1170463,-0.1592977,1.0175235,-0.237594,-0.731 5985,-0.2617193,0.2360298,0.2374666,-0.5916166,0.1895046,0.6213687,-0. 1193966,-0.0764523,0.1776673,0.0227904,-0.1027357,-0.1450835,-0.099054 9,0.0121987,-0.0302718,-0.0287254,-0.0204543,-0.1079277,-0.1079579,-0. 0802219,0.0035831,0.1327774,-0.1204047,0.0075594,0.7934608,-0.2355629, -0.4670076,-0.2485573,0.1612821,0.125249,-0.412346,0.115581,0.4041749, -0.0016948,-0.0202915,-0.0710465,-0.0099067,0.1066166,0.0173801,-0.067 7213,0.0215183,0.0686055,0.0387796,0.0140343,-0.0555191,0.0095517,0.14 44061,0.0535109,-0.0562348,0.0395792,0.0800502,0.4325281,0.1499501,-0. 1749295,0.1378869,0.4825325,-0.2287049,-0.1025633,-0.1499485,0.5259661 ,-0.0240951,0.0567204,-0.0159973,0.0617865,0.0196337,-0.0355005,0.0121 844,-0.0372516,0.0512095,0.1471197,0.0113646,-0.007488,-0.0008397,0.16 90848,0.0533511,0.0156002,0.0623382,0.010325,-0.0376804,0.0710242,0.05 3112,0.0771116,0.0850587,-0.0186783,0.035135,-0.0197174,0.0958787,0.09 07684,0.0177316,0.0143774,0.0188421,0.1173712,0.0165512,0.0140219,0.02 19666,-0.0566785,-0.0124508,0.0655505,0.0301037,0.0651214,0.0970562,-0 .0040517,0.0368361,-0.0100572,0.0728961,0.1174937,-0.0122269,0.0436066 ,-0.01075,0.1413225,-0.0166532,0.0218392,0.0054191,-0.0278946,0.082069 2,0.0420486,-0.0218857,0.0432117,0.1175457,-0.0020323,-0.0216955,-0.00 20818,0.1824339,0.1050952,0.013165,0.0311146,0.01342,0.123911,0.044342 5,0.029161,0.0436988,-0.0205765,0.02984,0.0750714,-0.0259493,0.0707041 ,0.0921458,0.0387972,-0.0142335,0.0323591,0.0802473,-0.0381733,-0.0207 601,0.0003622,0.0164518,-0.038448,0.0395079,-0.0407716,0.0296665,0.138 5196,0.0346317,-0.0210287,-0.0415282,-0.0323915,0.0789798,-0.0645969,0 .0529669,0.0605318,-0.1189249,-0.0160661,0.1127047,-0.0112318,0.053103 7,0.0323525,-0.0145252,-0.0405934,0.0169508,0.0563083,-0.0668349,-0.11 4294,0.0294142,-0.1016045,-0.0536157,0.0189748,0.0459708,0.0007292,0.0 758616,0.0895167,0.0288422,0.0028411,0.0294238,0.0723375,-0.0332743,-0 .0007164,0.0519732,-0.2067504\Polar=354.8113438,-59.4028731,233.059474 4,42.5070479,-91.0092341,396.8509408\PG=C01 [X(C22H17F2N5O1S1)]\NImag= 0\\0.27750339,-0.07020299,0.08512705,0.01784703,-0.07284448,0.23154634 ,0.00018371,0.00008315,-0.00020947,0.26444204,-0.00006274,-0.00003384, 0.00007456,-0.08632834,0.06391558,-0.00010270,-0.00007121,0.00011342,- 0.13552760,0.02925275,0.15519744,-0.00009213,-0.00003023,0.00014152,-0 .00514849,0.00113836,0.00343549,0.28231983,0.00002701,0.00000291,-0.00 004076,0.00124340,-0.00104904,-0.00145530,-0.09076786,0.06109371,0.000 09134,0.00002457,-0.00012674,0.00322216,-0.00131988,-0.00221077,-0.153 94108,0.03696205,0.16047961,0.00005091,0.00003198,0.00017375,0.0007856 2,0.00008085,-0.00076066,0.00045229,-0.00011101,-0.00029861,0.29282227 ,-0.00077239,-0.00011983,-0.00000030,0.00035886,0.00030748,0.00007292, -0.00084758,0.00032815,0.00059713,-0.08871151,0.24042313,0.00128276,-0 .00041270,-0.00053276,-0.00101904,0.00031723,0.00127026,0.00132595,-0. 00044308,-0.00077585,-0.04989222,-0.21445943,0.49319200,-0.00004000,-0 .00002057,0.00004027,0.00026166,-0.00004294,-0.00074681,0.00020432,-0. 00002771,-0.00015663,0.00017381,0.00189881,-0.00026882,0.65575601,-0.0 0004894,-0.00004122,0.00003028,-0.00008112,0.00024572,0.00088099,0.000 30076,-0.00004914,-0.00024729,-0.00116028,0.00373835,0.00179301,0.2297 7312,0.50574259,-0.00018297,-0.00000610,0.00021082,0.00002206,0.000015 08,-0.00062959,-0.00001096,0.00001258,-0.00001684,-0.00132036,0.000192 95,-0.00030768,0.08875639,-0.21479414,0.41026957,0.00005114,0.00003873 ,-0.00000279,0.00014731,-0.00013583,-0.00026839,-0.00006046,-0.0000069 2,0.00007274,0.00018851,0.00037117,-0.00048285,-0.16074160,0.03405312, -0.09299244,0.44810543,-0.00010463,0.00002473,0.00004644,-0.00008052,0 .00003777,-0.00030637,0.00012878,-0.00000746,-0.00011362,-0.00202102,- 0.00209688,-0.00220708,-0.00301766,-0.09865431,0.02923525,0.15599310,0 .38928874,-0.00000304,-0.00000263,-0.00002874,-0.00002335,0.00006077,0 .00049920,-0.00014674,0.00000669,0.00012088,-0.00083051,0.00017493,-0. 00058417,-0.05311730,0.05076168,-0.15030555,0.05095854,-0.19084876,0.3 2305526,-0.00005946,-0.00003357,0.00007535,0.00005041,-0.00012969,-0.0 0055924,0.00051788,-0.00012034,-0.00035414,0.00102236,-0.00107295,0.00 016800,-0.06352841,-0.08454575,0.03564354,0.01737739,0.00828032,-0.017 96622,0.51061578,-0.00003898,0.00000753,0.00001108,-0.00015925,0.00004 512,-0.00011174,0.00012087,-0.00002318,-0.00012588,-0.00029815,-0.0005 7033,-0.00039115,-0.02824594,-0.02963232,0.03282133,-0.05307806,-0.039 89942,0.04150050,0.13501363,0.34376320,-0.00000474,-0.00004154,0.00000 212,-0.00001251,0.00001342,0.00003089,0.00008454,-0.00005506,-0.000078 94,0.00131998,0.00028408,0.00110192,-0.02262363,0.00058967,0.00955820, 0.04357721,0.07712389,-0.01925374,0.10830013,-0.15850813,0.32438820,-0 .07994781,0.01740142,0.02657700,0.00032824,-0.00005205,-0.00006808,-0. 00007875,0.00001110,0.00009489,0.00000625,-0.00527030,0.00874785,0.000 01538,0.00006078,0.00026287,0.00005576,-0.00028556,0.00010841,-0.00014 338,-0.00023810,0.00008938,0.49467367,0.03878608,0.01001692,0.00217740 ,-0.00007956,-0.00013484,0.00022805,-0.00021912,0.00007582,0.00017179, -0.00434061,-0.00058549,0.00638883,-0.00020222,-0.00001329,0.00007741, 0.00006422,-0.00022538,0.00012487,-0.00027213,-0.00018613,-0.00001916, -0.12978192,0.19179955,-0.03605516,0.01812311,-0.00404261,0.00030225,0 .00045753,-0.00046369,0.00026685,-0.00008410,-0.00020378,0.00641832,0. 00776167,-0.00868646,0.00015088,0.00004724,0.00062737,-0.00013503,0.00 006745,-0.00001735,0.00015300,-0.00007232,0.00008570,0.06715483,-0.168 20995,0.51163224,-0.00002177,0.00025452,-0.00047947,0.00002350,0.00001 581,-0.00003747,0.00005639,-0.00001478,-0.00004288,0.00008695,0.000099 70,-0.00010600,0.00005651,0.00003667,0.00000188,-0.00000944,0.00003103 ,-0.00003287,0.00006652,0.00003495,0.00000589,-0.00008743,0.00017345,0 .00006045,0.56665433,0.00000014,-0.00014234,0.00029443,-0.00001059,-0. 00000905,0.00002391,-0.00003441,0.00001010,0.00002837,-0.00003635,-0.0 0004827,0.00007361,-0.00002763,-0.00001695,0.00000106,0.00000587,-0.00 002052,0.00002524,-0.00002366,-0.00002341,0.00000984,0.00004722,-0.000 10381,-0.00006639,-0.33991960,0.23169348,0.00000331,0.00022528,-0.0004 3640,0.00001043,0.00001774,-0.00002875,0.00004190,-0.00000975,-0.00003 539,0.00005461,0.00009450,-0.00009539,0.00004558,0.00003193,0.00000169 ,-0.00001227,0.00003325,-0.00002737,0.00004852,0.00003494,0.00000086,- 0.00006667,0.00012459,0.00009618,0.50302032,-0.31218653,0.47801546,0.0 0000920,-0.00002012,-0.00002360,0.00005207,0.00001067,-0.00015793,0.00 005272,0.00000044,-0.00003225,0.00162935,0.00010385,0.00076578,-0.1093 8941,-0.02640288,-0.04491691,-0.23510124,-0.12863033,0.03374093,-0.112 16638,0.01802326,-0.03795607,0.00008518,0.00004764,0.00005765,-0.00002 179,0.00000409,-0.00001260,0.79933764,-0.00000686,-0.00003336,0.000016 91,-0.00000404,-0.00005721,-0.00019822,0.00004369,-0.00001395,-0.00004 284,0.00131358,-0.00023359,0.00050063,-0.05820564,-0.01333731,-0.00571 130,-0.14944868,-0.22157106,0.05331884,0.02199755,-0.16114457,0.093623 82,0.00004395,-0.00006551,0.00009236,0.00000865,0.00000625,0.00000151, 0.15798655,0.42096977,0.00002508,0.00002857,-0.00002608,0.00011438,-0. 00003902,-0.00008911,-0.00006033,0.00002771,0.00006696,-0.00077600,-0. 00004566,-0.00052956,-0.01575910,0.00944160,-0.00814675,0.05582010,0.0 6648636,-0.11155392,-0.04194803,0.09143144,-0.19517387,0.00000202,0.00 007852,-0.00005978,-0.00002273,-0.00000352,-0.00001043,0.22713089,-0.1 7100866,0.46210657,0.00006151,0.00002584,-0.00007538,-0.00008311,0.000 16283,0.00037914,-0.00052203,0.00012766,0.00031525,-0.00038881,0.00025 528,-0.00045143,-0.10921305,-0.04586041,0.01554652,-0.02744847,-0.0153 0878,-0.01063291,-0.34124303,-0.08589132,-0.07136954,-0.00003561,0.000 07834,-0.00022714,-0.00002795,0.00001324,-0.00002265,-0.05160330,0.052 17877,-0.08937920,0.69243417,0.00008148,0.00004777,-0.00005403,0.00046 289,0.00004443,0.00035671,-0.00043092,0.00007473,0.00036743,-0.0005555 2,0.00132122,-0.00046413,-0.04711882,-0.21288687,0.11691122,0.02257442 ,-0.03097866,0.06340496,-0.09218021,-0.12116835,-0.01145564,0.00021242 ,0.00036244,-0.00015386,-0.00005659,0.00002495,-0.00004707,0.00310091, 0.02066880,-0.00663000,0.05735861,0.44151382,-0.00001297,-0.00001472,0 .00003531,-0.00022218,0.00017529,-0.00025883,0.00010015,0.00002066,-0. 00011268,0.00025040,-0.00050295,0.00000132,0.01784360,0.12034575,-0.16 902518,-0.04858514,0.03889664,-0.05086298,-0.06548056,-0.00772511,-0.1 0813924,-0.00012953,-0.00017230,0.00006797,0.00003426,-0.00001502,0.00 002649,-0.04027625,0.02188024,-0.03440608,0.26831171,-0.26210678,0.558 59286,-0.00000169,-0.00017025,-0.00033893,-0.00066801,0.00093420,0.001 42461,-0.00048237,0.00011255,0.00037510,-0.01750884,0.03705088,0.01416 243,-0.17757971,-0.06046754,-0.01362177,-0.03198112,-0.01132452,0.0000 8037,0.00930681,0.00164094,0.00077713,0.00047608,0.00093232,-0.0005774 8,-0.00005108,0.00002049,-0.00003928,-0.00157674,0.00395606,-0.0059548 0,-0.00865248,-0.00939871,0.00953618,0.55301239,0.00017600,0.00021365, -0.00025613,0.00110793,-0.00045330,-0.00295906,-0.00066236,0.00011208, 0.00067436,0.01879374,-0.02900394,-0.00928134,-0.06339916,-0.11867311, 0.02342492,0.00704138,0.00532295,-0.01056828,-0.00134181,0.00056459,0. 00431408,-0.00084928,-0.00054000,0.00003462,-0.00004454,0.00001894,-0. 00003571,0.00245237,0.00153731,0.00524797,-0.01790764,-0.01056702,-0.0 0507811,-0.05391949,0.48470138,0.00020707,0.00020630,-0.00017951,-0.00 209399,-0.00060082,-0.00155168,0.00027998,0.00002400,-0.00032742,-0.00 179774,0.00593187,0.00786609,-0.00219257,0.02905412,-0.08769767,-0.014 79375,-0.01790367,0.00220346,-0.00008674,0.00848275,-0.00022411,-0.000 47955,-0.00103603,-0.00063281,0.00001708,-0.00001296,0.00001340,-0.007 11765,0.00116018,-0.00241199,0.02094958,0.00045559,0.00378599,0.026694 17,-0.09875737,0.57783141,0.00129300,-0.00057482,-0.00144743,-0.000467 32,-0.00263548,0.00109471,-0.00071937,-0.00027566,0.00167690,-0.173440 11,0.07294519,-0.02270734,-0.00580781,-0.02960821,-0.01747620,0.002588 59,-0.00077137,0.00009209,-0.00395383,0.00059520,-0.00178386,-0.005513 34,0.00021556,0.00129160,-0.00006632,0.00003081,-0.00004590,-0.0028806 6,-0.00269639,0.00224233,0.00192728,0.00152296,-0.00283515,-0.06942272 ,0.00391241,0.00441258,0.45296536,0.00048411,-0.00043727,-0.00075275,- 0.00346415,-0.00183796,-0.00142554,0.00117957,-0.00017329,-0.00152917, 0.05725136,-0.11076129,0.02951554,-0.01503402,-0.02309267,-0.00844276, 0.00166591,-0.00039139,-0.00042991,0.00104093,0.00108504,0.00101353,0. 00102425,0.00229487,-0.00422799,-0.00009324,0.00004958,-0.00008907,0.0 0091991,0.00042829,-0.00039481,0.00009618,-0.00131157,-0.00149687,-0.0 0132894,-0.09958706,-0.03226885,-0.03456166,0.44071827,-0.00017234,0.0 0180191,-0.00277224,0.00386200,-0.00284888,-0.00234888,-0.00192497,0.0 0055816,0.00138107,0.00575311,0.01424871,-0.09545824,-0.00788096,-0.00 219174,0.00346308,-0.00039112,0.00019137,-0.00078557,0.00224718,0.0002 0386,-0.00041276,-0.00054430,-0.00196810,0.00305819,0.00000430,-0.0000 0892,0.00000763,0.00047870,0.00092304,-0.00017075,0.00041040,-0.000301 94,0.00077716,0.00012884,-0.02309993,-0.10886717,0.00120929,-0.0301971 6,0.49241736,-0.00215815,-0.00633828,0.01991144,-0.00196501,-0.0016900 2,0.00276913,0.00019019,0.00000292,-0.00021949,-0.04700394,-0.00276215 ,-0.00284654,0.00125637,0.00238741,0.00102331,-0.00052566,0.00008437,- 0.00025272,0.00075640,0.00013516,0.00025872,0.00531709,0.00651885,-0.0 2948433,0.00000312,-0.00000525,0.00000048,0.00032860,0.00041564,-0.000 37472,-0.00037120,-0.00055617,0.00047125,-0.00082913,-0.00885884,-0.00 251688,-0.09197235,-0.01682353,0.00121046,0.51760454,0.00096525,-0.000 02691,-0.00134693,0.00071883,-0.00100082,0.00063354,0.00018608,0.00000 632,-0.00012455,0.02271445,0.00859669,-0.00136664,-0.00024600,-0.00424 940,-0.00257327,0.00065958,-0.00043120,0.00018479,-0.00105570,-0.00001 696,-0.00024410,-0.00131310,-0.01033001,0.01527612,-0.00006568,0.00003 602,-0.00005889,-0.00046769,-0.00054626,0.00041149,0.00046230,0.000675 49,-0.00090419,-0.02223259,-0.01642425,0.00145225,-0.02379457,-0.09286 745,0.00489759,-0.10005215,0.47932607,0.00363345,0.00112432,-0.0087662 5,-0.00035383,0.00268484,-0.00009070,0.00043868,-0.00007710,-0.0005584 2,-0.00895153,-0.00258135,0.00327270,-0.00076308,-0.00414096,-0.002394 59,0.00076139,-0.00022071,0.00040538,-0.00126455,-0.00006136,-0.000229 94,-0.00859391,0.00847240,-0.01923731,0.00004564,-0.00002809,0.0000392 0,-0.00052055,-0.00070439,0.00046937,0.00051167,0.00076524,-0.00101485 ,-0.01354054,-0.01007616,0.00381540,0.00341011,0.00555986,-0.07575243, 0.03341930,-0.03295628,0.46479579,-0.00042362,0.00013148,0.00095665,0. 00063410,0.00012672,-0.00069267,-0.00011929,0.00002441,0.00011980,0.00 167247,0.00003581,-0.00035995,-0.00048322,-0.00221417,-0.00092043,0.00 049336,-0.00015172,0.00020356,-0.00073237,-0.00008148,-0.00018508,-0.0 0001725,0.00102186,-0.00060282,0.00002498,-0.00001284,0.00002458,-0.00 025260,-0.00038276,0.00030174,0.00036068,0.00052668,-0.00058043,-0.004 43126,-0.00081994,0.00199554,-0.00127596,-0.02581753,-0.01647818,-0.07 677113,0.00457015,0.00106466,0.58688065,-0.00173667,0.00004924,0.00108 802,0.00010978,0.00017370,0.00018642,-0.00003823,0.00000702,0.00002461 ,0.00205811,-0.00148927,-0.00036054,-0.00015612,-0.00063006,-0.0006094 1,0.00020612,-0.00012828,0.00007838,-0.00025107,-0.00001140,-0.0000895 7,0.00212887,-0.00074133,0.00203453,0.00008448,-0.00005379,0.00007364, -0.00012812,-0.00014105,0.00009525,0.00018308,0.00022047,-0.00024619,- 0.00219247,-0.00005029,0.00135789,-0.00771199,-0.02031117,-0.01043553, 0.00361366,-0.13522022,-0.03941978,-0.00031522,0.49680031,-0.00015046, -0.00081601,-0.00053991,0.00033658,0.00027357,-0.00050201,-0.00001827, -0.00000413,-0.00001437,0.00117517,-0.00063494,0.00079637,0.00052008,0 .00098443,0.00065076,-0.00023135,0.00015723,-0.00018210,0.00048101,0.0 0008409,0.00010183,0.00115644,-0.00252136,0.00199803,-0.00004982,0.000 02841,-0.00004359,0.00016357,0.00022586,-0.00015704,-0.00022286,-0.000 38078,0.00033876,0.00158679,0.00052241,-0.00066677,-0.00510284,0.00059 674,0.00433071,0.00102726,-0.04739451,-0.10533624,-0.00128630,-0.06697 801,0.53925292,-0.08817583,-0.00465108,0.05084280,0.00065862,0.0008290 0,-0.00129928,0.00017713,-0.00005822,-0.00012337,0.00301677,0.00318758 ,-0.00409633,0.00024390,0.00051247,0.00002310,-0.00019453,0.00036695,- 0.00024072,0.00052490,0.00034393,-0.00000835,-0.28146371,0.10736751,-0 .13116268,-0.00041256,0.00027516,-0.00037619,-0.00003182,0.00011998,-0 .00014696,-0.00010635,-0.00054075,0.00037698,-0.00069831,-0.00035712,0 .00085529,-0.00243762,-0.01176061,0.02905157,-0.08383969,0.00220148,0. 01443017,0.00049240,0.00124564,-0.00060227,0.47593874,0.00018230,-0.03 850512,-0.00414222,-0.00012164,-0.00038901,0.00025120,-0.00012787,0.00 003770,0.00014500,0.00218150,-0.00175749,0.00135930,0.00032475,0.00016 240,0.00058883,-0.00003469,0.00004054,-0.00006765,0.00008322,-0.000055 14,0.00003517,0.10840643,-0.11909416,0.08142355,0.00010853,-0.00006370 ,0.00011254,0.00005921,0.00006606,-0.00004633,-0.00011672,-0.00009852, 0.00003766,-0.00181233,-0.00267968,0.00107613,-0.00620879,-0.00773809, 0.01713798,0.00350545,-0.07328048,0.03752213,0.00037067,0.01004760,-0. 02174091,-0.11388114,0.24771665,0.03296486,0.00161056,-0.06782535,-0.0 0023872,-0.00086334,0.00068562,-0.00052222,0.00014988,0.00043272,-0.00 498330,0.00312837,-0.00458307,-0.00051706,-0.00142188,-0.00059548,0.00 035096,-0.00010499,0.00019196,-0.00066074,-0.00003284,-0.00022275,-0.1 3265172,0.08440576,-0.19608754,0.00000755,0.00001244,-0.00002864,-0.00 024143,-0.00034399,0.00023343,0.00037716,0.00052777,-0.00046084,-0.001 01923,0.00068439,0.00194547,0.01846181,0.00827115,-0.00856361,0.011575 87,0.04020894,-0.17828577,0.00048160,-0.00631336,-0.03332466,0.0860156 6,-0.18069578,0.60330664,-0.06914195,0.03149118,-0.06039358,-0.0000138 5,-0.00002068,0.00002016,-0.00003577,0.00001209,0.00002804,0.00000573, -0.00080770,0.00111703,0.00000529,0.00006067,-0.00010479,-0.00001115,- 0.00001999,0.00000212,-0.00000425,0.00000999,0.00001487,-0.02613982,-0 .01723953,0.07272645,0.00052311,-0.00031610,0.00046162,0.00001897,0.00 000565,-0.00000853,0.00002069,-0.00000178,-0.00000346,0.00031035,-0.00 009609,0.00007752,-0.00106262,0.00104048,0.00043270,-0.00475586,-0.001 10563,0.00170795,-0.00001265,0.00062193,-0.00088685,-0.01476649,0.0072 0673,0.00266223,0.62931705,0.02344122,-0.05612623,0.05144662,0.0000229 3,-0.00005587,0.00003750,-0.00004987,0.00001279,0.00004669,-0.00013255 ,-0.00028817,0.00010983,-0.00005841,-0.00006978,-0.00003311,0.00001917 ,-0.00001883,0.00004590,-0.00005274,-0.00002513,-0.00000249,0.00226160 ,0.01182084,-0.00316679,-0.00021730,0.00010432,-0.00019100,-0.00000669 ,-0.00001170,0.00001160,0.00003017,0.00004452,-0.00003760,0.00000554,0 .00012302,0.00006984,0.00044255,-0.00015081,0.00019577,0.00099013,0.00 218013,-0.00004126,-0.00048654,-0.00092357,0.00093383,-0.00389132,0.00 321113,0.01772781,-0.06731281,0.15302467,-0.03785115,0.04543769,-0.129 91504,-0.00024022,0.00024893,0.00001321,0.00020281,-0.00004831,-0.0001 8293,0.00107760,0.00108495,-0.00103133,0.00013882,0.00032465,-0.000007 42,-0.00015536,0.00012024,-0.00008364,0.00026726,0.00011842,0.00007490 ,0.02103468,0.01089288,-0.03482940,-0.00003432,0.00005000,-0.00004079, 0.00005353,0.00010799,-0.00009836,-0.00009654,-0.00028804,0.00017677,0 .00001784,-0.00028578,-0.00009388,-0.00104259,-0.00084107,-0.00084223, 0.00304294,-0.00179548,0.00096553,0.00008155,0.00202058,-0.00123813,0. 02978700,0.01147444,-0.04132337,-0.19420238,-0.13149841,0.57302607,-0. 04576416,0.02928625,-0.04113789,0.00018623,-0.00004859,-0.00010051,-0. 00011768,0.00002515,0.00010372,-0.00132748,-0.00191936,0.00240162,-0.0 0007176,-0.00016078,0.00003066,0.00010387,-0.00003391,0.00004981,-0.00 017160,-0.00004777,-0.00006559,-0.10863623,-0.00663202,0.05320395,-0.0 0074596,0.00058390,-0.00072361,-0.00004190,-0.00008547,0.00007252,0.00 006648,0.00017715,-0.00011644,0.00001128,0.00026354,0.00011449,-0.0006 8595,0.00039676,0.00022803,-0.00306481,0.00514414,-0.00230850,-0.00021 722,-0.00096205,0.00154808,0.00514303,0.00267809,-0.01226149,-0.357592 18,0.05181979,0.06643609,0.68847242,0.01049541,-0.00166418,0.01739201, -0.00000190,0.00002622,-0.00004637,0.00006179,-0.00001994,-0.00005318, 0.00046662,0.00093347,-0.00095556,0.00002991,0.00000046,-0.00009866,0. 00000498,0.00006342,-0.00005277,0.00007717,0.00007540,-0.00001660,-0.0 0563934,-0.08090606,0.03646056,0.00027308,0.00005834,0.00019754,-0.000 03711,-0.00000013,-0.00001657,-0.00000003,-0.00008524,0.00005907,-0.00 012759,0.00001283,0.00019453,0.00039786,-0.00030522,-0.00008080,0.0027 7190,0.00504089,0.00045938,0.00002092,-0.00007697,0.00109744,0.0193593 9,-0.01023186,0.03123328,0.06181921,-0.07484241,-0.00277577,-0.1474146 1,0.24775032,0.01159522,0.00320974,-0.01037862,0.00009891,0.00006212,- 0.00005851,-0.00003960,0.00001200,0.00003341,0.00010176,-0.00246592,0. 00384160,-0.00002487,0.00007006,-0.00001672,-0.00000196,-0.00012227,0. 00003616,-0.00009122,-0.00009738,0.00003429,0.04756076,0.03752133,-0.2 1433538,-0.00009836,0.00013099,-0.00011254,0.00007618,0.00001041,0.000 02096,0.00001387,0.00011924,-0.00005827,0.00056605,-0.00027964,-0.0004 8456,-0.00224930,0.00158102,-0.00177297,-0.00174836,0.00040568,0.00426 283,0.00046966,0.00035862,-0.00076420,-0.05344453,0.04247888,-0.068936 52,0.04523964,0.00304404,-0.10257268,-0.00245799,-0.13311244,0.5538578 6,0.00004635,-0.00041578,0.00074354,-0.00002548,-0.00002217,0.00004631 ,-0.00006870,0.00001774,0.00005380,-0.00010467,-0.00013002,0.00013738, -0.00006905,-0.00004686,-0.00000155,0.00001415,-0.00004154,0.00004080, -0.00007964,-0.00004575,-0.00000560,0.00009998,-0.00019704,-0.00027002 ,-0.56713430,0.32880329,-0.48617546,0.00002291,-0.00000916,0.00002441, 0.00003422,0.00007084,-0.00004230,0.00006179,0.00005509,-0.00002110,0. 00008202,0.00012288,-0.00000860,0.00000065,0.00010420,-0.00005598,-0.0 0003474,-0.00011128,0.00006850,0.00064484,-0.00017189,-0.00002653,-0.0 0102278,0.00042357,0.00003465,0.00144360,-0.00095191,0.00030338,0.7637 7006,0.00007130,0.00017869,-0.00043982,0.00001376,0.00001318,-0.000029 81,0.00004394,-0.00001217,-0.00003554,0.00005902,0.00006704,-0.0000921 3,0.00004023,0.00002638,-0.00000058,-0.00000875,0.00002704,-0.00003053 ,0.00003945,0.00003078,-0.00000601,0.00004114,0.00012174,0.00031412,0. 32876749,-0.24307806,0.30184395,-0.00000954,-0.00000282,-0.00000360,-0 .00001953,-0.00003802,0.00002244,-0.00003139,-0.00003079,0.00001583,-0 .00005180,-0.00006724,0.00000441,0.00001421,-0.00004574,0.00004486,0.0 0001789,0.00007491,-0.00004037,-0.00055128,0.00010099,-0.00006709,0.00 058790,-0.00011674,-0.00016572,-0.00151252,-0.00057063,-0.00051874,-0. 41564324,0.34565705,-0.00013800,-0.00033253,0.00066469,-0.00002356,-0. 00001937,0.00004212,-0.00005948,0.00001558,0.00004695,-0.00011085,-0.0 0008836,0.00010965,-0.00005913,-0.00004183,0.00000146,0.00001255,-0.00 003452,0.00003766,-0.00006691,-0.00004036,-0.00000359,-0.00005544,-0.0 0003019,-0.00034985,-0.48615084,0.30184667,-0.48159321,0.00001645,-0.0 0000682,0.00001794,0.00002961,0.00006098,-0.00003659,0.00004941,0.0000 4973,-0.00002034,0.00010143,0.00008968,0.00000266,-0.00000838,0.000100 65,-0.00005366,-0.00002821,-0.00010820,0.00006603,0.00068740,-0.000241 08,0.00012814,-0.00086417,0.00037387,0.00006295,0.00138744,-0.00055610 ,0.00048135,0.59360533,-0.37344218,0.66367006,-0.00343652,0.00114740,0 .00367604,-0.00006899,-0.00008151,0.00011885,-0.00014845,0.00004207,0. 00011160,-0.00057037,-0.00014794,0.00020276,-0.00011300,-0.00015234,0. 00003937,0.00004958,-0.00003293,0.00006428,-0.00019888,-0.00005871,-0. 00006605,0.01057726,-0.00271468,-0.00350082,0.00152589,-0.00079322,0.0 0084756,-0.00001272,-0.00008936,0.00008675,0.00007221,0.00018417,-0.00 012419,0.00009638,0.00016795,-0.00002150,0.00065325,0.00021707,0.00003 836,0.00081561,0.00035033,0.00010895,-0.00004735,-0.00056325,0.0003242 8,0.00315840,-0.00221430,0.00510882,-0.02850521,0.01666000,-0.01966259 ,-0.15706956,0.04932519,-0.05459745,-0.00342020,0.00132208,-0.00066196 ,0.56951328,0.00196565,0.00562313,-0.00009547,0.00003924,0.00002012,-0 .00005552,0.00006677,-0.00001950,-0.00005028,0.00019933,0.00003415,-0. 00004611,0.00005921,0.00005150,-0.00001422,-0.00001236,0.00001527,-0.0 0003469,0.00008190,0.00003058,0.00002014,0.00471550,-0.00613893,0.0124 0523,-0.00065276,0.00060706,-0.00049246,-0.00000061,0.00003051,-0.0000 3170,-0.00003203,-0.00007479,0.00005101,-0.00006403,-0.00008646,0.0000 1973,-0.00029898,0.00003530,-0.00020504,0.00035614,0.00071029,0.000216 17,0.00011084,0.00006423,0.00008651,-0.00254999,0.00317607,0.00016014, 0.01143992,-0.00046046,0.00380245,0.04598556,-0.08907957,0.03999563,0. 00105252,-0.00176164,0.00051178,-0.18442739,0.25391306,0.00177637,0.00 019505,0.00465918,-0.00004815,-0.00000772,0.00005006,-0.00008687,0.000 02490,0.00006345,-0.00039646,0.00000172,0.00010862,-0.00007553,-0.0000 7890,0.00003830,0.00002502,-0.00002162,0.00003859,-0.00011612,-0.00003 807,-0.00003706,-0.02449690,0.01728841,-0.03452106,0.00077326,-0.00055 469,0.00140798,-0.00000457,-0.00004940,0.00004926,0.00004309,0.0001057 8,-0.00006923,0.00005845,0.00010888,-0.00003831,0.00032241,-0.00000471 ,0.00018725,-0.00122515,0.00124548,-0.00018858,-0.00003763,-0.00028513 ,0.00033530,0.00767344,-0.00062969,-0.00295226,-0.00682230,0.00127231, 0.00953303,-0.04332592,0.03657637,-0.14386361,-0.00056843,0.00067573,- 0.00358930,-0.04234410,-0.05854360,0.65912990,0.00016041,0.00050325,-0 .00053997,0.00002106,0.00003705,-0.00004496,0.00005651,-0.00001515,-0. 00004401,0.00021812,0.00012225,-0.00014781,0.00004581,0.00005973,-0.00 000701,-0.00002435,0.00002450,-0.00002362,0.00007076,0.00002849,0.0000 1898,-0.00353789,0.00228249,-0.00188887,-0.00071349,-0.00000781,-0.001 75290,0.00000479,0.00002621,-0.00002580,-0.00002885,-0.00006766,0.0000 4206,-0.00004280,-0.00005794,0.00000228,-0.00019272,-0.00014851,0.0000 3022,-0.00039086,-0.00003677,0.00003698,0.00003793,0.00017697,-0.00010 224,-0.00022775,0.00098399,-0.00141936,-0.00004045,0.00042666,-0.00195 078,0.00835059,0.00119820,-0.02382983,-0.00124989,0.00347732,0.0051969 0,-0.12208869,0.01741781,0.06750326,0.62741131,-0.00024833,-0.00051102 ,0.00047117,-0.00001445,-0.00002062,0.00003302,-0.00003852,0.00001097, 0.00003094,-0.00012143,-0.00005220,0.00009540,-0.00003427,-0.00003120, 0.00000539,0.00000856,-0.00001751,0.00002784,-0.00004054,-0.00002498,- 0.00000119,0.00241402,0.00087477,0.00143638,0.00012761,-0.00143133,0.0 0096450,0.00000230,-0.00000634,0.00000866,0.00001719,0.00003918,-0.000 02571,0.00002545,0.00003928,-0.00000994,0.00012067,0.00005033,0.000022 16,0.00015949,-0.00019499,-0.00007591,-0.00003021,-0.00008398,-0.00000 146,0.00065660,-0.00052354,0.00097075,-0.00150342,0.00082085,0.0009362 2,0.00042308,0.00096728,0.01637806,0.00296948,0.00627953,-0.00227459,0 .02504375,-0.07638266,-0.00105333,-0.24277088,0.25871823,0.00217080,-0 .00012358,-0.00070309,0.00002318,0.00003290,-0.00004565,0.00006423,-0. 00001672,-0.00005104,0.00019704,0.00005398,-0.00003704,0.00005245,0.00 006891,-0.00001623,-0.00003168,0.00002167,-0.00002273,0.00008374,0.000 02799,0.00002797,-0.00042326,-0.00120139,0.00429286,-0.00210016,0.0010 1404,-0.00139943,0.00000780,0.00003311,-0.00003173,-0.00003379,-0.0000 8065,0.00005110,-0.00003415,-0.00007386,-0.00000784,-0.00027936,-0.000 06559,-0.00010121,0.00002288,-0.00019609,0.00013160,0.00005194,0.00022 063,-0.00015546,-0.00235445,0.00167883,-0.00176683,0.00398883,-0.00172 998,-0.00099747,-0.01148534,0.00943303,-0.02794463,0.00771646,-0.00323 681,0.00465874,0.01731420,0.02531555,-0.30014802,-0.03704600,-0.053926 17,0.66276764,-0.00087088,-0.00019499,0.00030692,-0.00000716,-0.000016 86,0.00002165,-0.00003139,0.00000794,0.00002575,-0.00006847,-0.0000345 7,0.00002511,-0.00003021,-0.00003132,0.00000454,0.00001258,-0.00001656 ,0.00001754,-0.00003756,-0.00001975,-0.00000649,-0.00026956,0.00053990 ,-0.00150339,0.00681880,-0.00338505,0.00573616,0.00000205,-0.00000796, 0.00001109,0.00001596,0.00003650,-0.00002215,0.00001379,0.00003465,-0. 00000307,0.00011566,0.00003402,0.00001767,0.00006589,0.00013152,0.0000 0668,-0.00003475,-0.00011549,0.00008303,0.00132822,-0.00104383,0.00056 797,-0.00143701,0.00046986,0.00130537,0.00565008,0.00027561,0.00585281 ,-0.03510485,0.01873940,-0.01014023,0.03988738,-0.00828550,-0.05784609 ,-0.21818193,0.08654155,-0.06104096,0.56450459,0.00035978,0.00023079,- 0.00009737,0.00000441,0.00000776,-0.00000985,0.00001336,-0.00000319,-0 .00001055,0.00003616,0.00002466,-0.00002342,0.00001476,0.00001604,-0.0 0000251,-0.00000663,0.00000819,-0.00000597,0.00001999,0.00000910,0.000 00580,0.00005580,0.00053793,0.00047630,-0.00251091,0.00305440,-0.00191 057,-0.00000137,0.00000611,-0.00000804,-0.00000778,-0.00001889,0.00001 110,-0.00000807,-0.00001588,0.00000217,-0.00004760,-0.00002697,0.00001 619,-0.00008773,-0.00020317,-0.00005066,0.00001255,0.00006330,-0.00006 342,-0.00036700,0.00023927,-0.00035578,0.00057398,-0.00053012,-0.00022 094,0.00034136,0.00546760,-0.00122584,0.02057346,-0.00993893,0.0033853 5,-0.01547543,0.00757024,0.03432663,0.09542202,-0.11208002,0.05163488, -0.20726141,0.24287610,-0.00073651,-0.00013142,0.00044722,-0.00001109, 0.00000018,0.00001133,-0.00001408,0.00000443,0.00000997,-0.00006526,0. 00005086,-0.00002941,-0.00001247,-0.00001106,0.00000838,0.00000043,0.0 0000233,0.00001388,-0.00001516,-0.00000705,-0.00000272,-0.00181728,0.0 0102207,-0.00208784,-0.00032853,0.00108505,-0.00462753,-0.00000185,-0. 00000458,0.00000339,0.00000688,0.00001404,-0.00001042,0.00000299,0.000 01900,-0.00000913,0.00009556,-0.00004094,0.00005292,-0.00017644,0.0001 3664,-0.00004419,-0.00000932,-0.00004035,0.00004864,0.00130971,-0.0003 2545,0.00002785,-0.00012405,0.00028930,0.00053213,0.00619315,-0.001190 04,-0.00240077,-0.02274379,0.00928706,0.01172341,-0.01577723,0.0140938 2,-0.04023758,-0.12003754,0.08028499,-0.21407347,-0.02870260,-0.072446 74,0.74462099,0.00063255,0.00050239,-0.00079040,0.00002460,0.00002316, -0.00004222,0.00006033,-0.00001663,-0.00004621,0.00015412,0.00008914,- 0.00009839,0.00005148,0.00005139,-0.00000999,-0.00001867,0.00002362,-0 .00002791,0.00007520,0.00002999,0.00001828,0.00040504,-0.00015239,0.00 120958,-0.00172949,0.01190327,-0.02023407,-0.00000269,0.00002535,-0.00 002882,-0.00002948,-0.00006977,0.00004458,-0.00004715,-0.00006016,0.00 001142,-0.00016251,-0.00008852,-0.00003070,0.00002306,-0.00019180,0.00 006997,0.00004285,0.00015699,-0.00010804,-0.00147244,0.00062488,-0.000 28511,0.00101647,-0.00060738,-0.00071625,-0.00370641,0.00086520,-0.001 35339,-0.16850434,0.06547401,-0.07878732,-0.02098455,0.00240398,0.0331 5908,-0.04182256,0.03046576,-0.04066948,-0.24360654,0.07451853,0.09597 996,0.56208778,-0.00029116,-0.00021247,0.00060123,-0.00001650,-0.00001 371,0.00002593,-0.00003678,0.00001004,0.00002771,-0.00010421,-0.000056 79,0.00006610,-0.00003150,-0.00003183,0.00000646,0.00001115,-0.0000130 1,0.00001621,-0.00004775,-0.00001733,-0.00001308,-0.00024179,-0.000054 17,-0.00074724,0.01198317,0.00917613,0.01193963,0.00000206,-0.00001732 ,0.00001965,0.00001834,0.00004347,-0.00002801,0.00003142,0.00003728,-0 .00000656,0.00009780,0.00005408,0.00001734,-0.00001598,0.00010404,-0.0 0004821,-0.00002449,-0.00008730,0.00005987,0.00084791,-0.00032627,0.00 017414,-0.00073461,0.00027518,0.00019985,0.00176607,-0.00121653,0.0007 1632,0.06539007,-0.09697404,0.05307444,0.00232306,-0.00593450,-0.01182 455,0.02353374,-0.00716037,0.01361446,0.08075816,-0.09522461,-0.033959 17,-0.20358524,0.24420164,-0.00044248,0.00051791,-0.00120058,0.0000321 1,0.00001668,-0.00004359,0.00006033,-0.00001736,-0.00004421,0.00016399 ,0.00010106,-0.00013722,0.00005002,0.00004122,-0.00000633,-0.00000963, 0.00002036,-0.00002869,0.00007558,0.00002675,0.00001758,-0.00029852,0. 00053389,0.00001961,-0.02034926,0.01197115,0.00248255,-0.00000953,0.00 002685,-0.00003283,-0.00002796,-0.00006592,0.00004408,-0.00006119,-0.0 0005274,0.00001892,-0.00011004,-0.00010410,-0.00001253,0.00005712,-0.0 0002590,0.00009183,0.00001810,0.00009702,-0.00004562,-0.00072030,-0.00 018729,0.00024257,0.00198854,-0.00066878,0.00073491,-0.00176699,0.0007 8323,-0.00094158,-0.07859393,0.05292580,-0.15854804,0.03256157,-0.0110 4356,-0.03716977,0.00136244,-0.00741236,0.05290630,0.04921156,-0.01124 234,-0.15015226,-0.02008833,-0.06605441,0.64913154,-0.00000649,-0.0005 5955,0.00036275,-0.00001324,-0.00000723,0.00002298,-0.00004095,0.00001 255,0.00002962,-0.00001366,-0.00010035,0.00010636,-0.00003540,-0.00001 741,-0.00000452,0.00000283,-0.00002338,0.00002519,-0.00003709,-0.00002 379,0.00000557,0.00053498,-0.00090850,0.00001471,-0.00254516,0.0017616 3,0.00143229,0.00001601,-0.00000026,0.00000968,0.00001610,0.00002999,- 0.00001821,0.00003635,0.00002242,-0.00001493,-0.00001861,0.00007826,-0 .00002092,-0.00003057,-0.00000374,-0.00003325,-0.00001380,-0.00003822, 0.00001395,0.00051278,0.00033136,-0.00026926,-0.00154478,0.00087327,-0 .00103058,0.00031102,0.00224802,0.00511815,0.00356625,0.00306811,-0.03 006115,-0.04251720,0.02277221,0.00091833,-0.00727074,0.00279536,-0.015 63384,0.00912777,-0.00461297,0.03257446,-0.11721744,0.01651925,0.07246 133,0.63665302,-0.00027597,-0.00024186,-0.00082673,0.00001454,0.000004 39,-0.00001564,0.00002291,-0.00000649,-0.00001511,0.00005216,0.0000345 9,-0.00002600,0.00002033,0.00001427,-0.00000083,-0.00000106,0.00000449 ,-0.00001122,0.00003096,0.00000816,0.00000806,-0.00041917,0.00025063,- 0.00003960,0.00085115,0.00136260,-0.00143159,-0.00000753,0.00001164,-0 .00001623,-0.00001093,-0.00002384,0.00001656,-0.00002371,-0.00001804,0 .00000501,-0.00003081,-0.00003647,0.00000263,0.00001070,-0.00004112,0. 00001251,0.00000630,0.00002179,-0.00001917,-0.00013904,0.00011457,0.00 024973,0.00164468,-0.00063620,0.00102966,0.00149468,0.00589905,-0.0016 7483,0.00114867,-0.00291914,0.01960941,0.02881743,-0.00740936,-0.00772 676,0.00312313,-0.00952109,0.01428462,-0.01002001,0.01608482,-0.012650 31,0.02304928,-0.07257483,0.00106167,-0.23719224,0.25570973,0.00048232 ,-0.00028570,0.00103701,-0.00002289,-0.00000410,0.00002484,-0.00002500 ,0.00000797,0.00001772,-0.00015047,0.00003873,0.00004354,-0.00002376,- 0.00001734,0.00000612,0.00000013,-0.00000805,0.00001800,-0.00002893,-0 .00001434,-0.00000313,-0.00063999,0.00031599,-0.00071878,0.00755650,-0 .00443708,0.00643888,0.00000552,-0.00000703,0.00000989,0.00001138,0.00 002441,-0.00001649,0.00001855,0.00002572,-0.00002087,0.00012044,-0.000 00093,0.00001890,-0.00004630,-0.00000966,-0.00005009,0.00001356,-0.000 05487,0.00001662,0.00054923,0.00013584,0.00010503,-0.00222874,0.000476 22,-0.00007660,0.00687851,-0.00225280,-0.00016259,-0.01763313,0.013785 13,-0.03367232,-0.04042060,0.01182837,0.05803127,-0.01819528,0.0162997 4,-0.05354771,0.07175332,-0.03198721,-0.01143451,0.02568343,0.02365576 ,-0.30214236,-0.04552750,-0.05560940,0.65984703,-0.00102477,0.00047418 ,-0.00201281,0.00004015,0.00002552,-0.00005380,0.00007942,-0.00002218, -0.00005775,0.00024302,0.00017892,-0.00019640,0.00005843,0.00006502,-0 .00001418,-0.00002205,0.00001734,-0.00002966,0.00010273,0.00002610,0.0 0003359,-0.00133602,0.00089913,0.00319302,-0.00193176,0.00064531,-0.00 184948,-0.00000027,0.00004575,-0.00004678,-0.00003890,-0.00009117,0.00 006105,-0.00007605,-0.00007171,0.00000578,-0.00017060,-0.00015429,-0.0 0002942,0.00013980,-0.00008953,0.00010867,0.00003945,0.00015183,-0.000 08804,-0.00189118,-0.00007775,0.00089196,0.00609067,-0.00034352,-0.000 73610,-0.03172003,0.01695680,-0.00338737,0.00688843,-0.00078407,0.0061 2670,-0.24616349,0.08017832,0.04140034,0.00983438,-0.01111937,0.067766 04,-0.05058449,0.02296933,-0.00737008,0.03719594,-0.00667779,-0.056507 54,-0.21815574,0.08570597,-0.05917050,0.56904658,0.00094962,-0.0002478 9,0.00101736,-0.00002112,-0.00000846,0.00003233,-0.00004399,0.00001425 ,0.00003349,-0.00003508,-0.00003337,0.00008268,-0.00003992,-0.00002327 ,0.00000146,0.00000910,-0.00002742,0.00002578,-0.00003898,-0.00002711, 0.00000527,0.00187982,-0.00080096,-0.00079235,0.00044823,-0.00161856,0 .00061064,0.00000954,-0.00000006,0.00000563,0.00001749,0.00003558,-0.0 0002102,0.00003362,0.00003064,-0.00001744,0.00003560,0.00008696,-0.000 00089,-0.00009594,0.00000057,-0.00006533,0.00000183,-0.00007416,0.0000 1985,0.00051178,0.00001466,-0.00084254,-0.00196398,0.00128935,0.001125 93,0.01854658,-0.00385732,-0.00093210,-0.00004155,0.00788980,-0.000919 39,0.07363135,-0.10068923,-0.00490222,-0.00581405,0.01534196,-0.031238 88,0.02322147,-0.01798646,0.00326177,-0.01297099,0.00822136,0.03381816 ,0.09432663,-0.11296718,0.05071912,-0.20637075,0.24384446,-0.00131949, 0.00059790,-0.00168741,0.00005620,-0.00000273,-0.00004150,0.00002457,- 0.00001116,-0.00001103,0.00048072,-0.00026438,-0.00001962,0.00001210,0 .00002764,-0.00003213,0.00000530,-0.00002916,-0.00002418,0.00003017,-0 .00000294,0.00001704,-0.00026921,0.00040916,-0.00066390,-0.00157703,0. 00057383,0.00006212,0.00001813,0.00002659,-0.00001427,-0.00001067,-0.0 0002318,0.00002279,0.00000115,-0.00004419,0.00003487,-0.00040330,0.000 11364,-0.00009437,0.00013857,-0.00011332,0.00013958,-0.00003750,0.0001 0738,-0.00005958,-0.00114637,0.00015693,0.00021768,-0.00099902,0.00170 159,-0.00309132,-0.02073926,0.00761694,0.01532350,0.00372998,0.0000609 0,-0.00511631,0.09284715,-0.03075017,-0.15402918,0.03321777,-0.0142124 4,-0.00891736,-0.01011194,0.00453092,-0.00241174,-0.01417544,0.0137982 9,-0.04061518,-0.11805857,0.07895114,-0.21210950,-0.02426554,-0.075133 72,0.74310921,-0.00003158,-0.00033252,0.00062279,-0.03620761,0.0246563 4,-0.00543129,0.00159564,0.00501213,-0.00468795,-0.00337312,0.01853150 ,-0.03640015,0.00005367,-0.00001747,-0.00108858,0.00004450,-0.00008283 ,0.00001282,-0.00001438,-0.00000770,-0.00003485,0.00089828,0.00040247, -0.00064348,0.00003273,-0.00001870,0.00002799,-0.00008890,0.00001595,- 0.00007095,0.00008106,-0.00050962,-0.00037575,0.00124469,-0.00028391,0 .00268462,-0.08504676,0.00093276,0.01919530,-0.00231463,-0.00809523,0. 02490435,0.00014305,-0.00045194,0.00037085,-0.00400982,-0.00252034,-0. 00089907,0.00008056,-0.00016669,0.00050340,-0.00013999,-0.00000887,0.0 0059111,-0.00004124,0.00002759,-0.00004326,-0.00017431,0.00010624,-0.0 0012212,0.00005641,-0.00004439,0.00009190,-0.00003502,0.00001082,-0.00 002821,0.00005699,-0.00003535,0.00004547,-0.00000915,0.00001241,-0.000 03311,0.00007009,-0.00002515,0.00008636,0.57034691,-0.00036796,-0.0001 3605,0.00064559,0.01285739,-0.00463688,0.00032029,0.00293195,0.0032035 6,0.00679889,0.00650379,-0.01237661,0.02827696,-0.00037371,-0.00008091 ,-0.00032906,0.00025313,-0.00016174,0.00037841,-0.00053350,-0.00034175 ,-0.00022630,0.00011626,-0.00019449,0.00003815,0.00001310,-0.00000515, 0.00001268,-0.00026447,-0.00023724,0.00027261,0.00016038,0.00025567,-0 .00084357,0.00291803,0.00963979,-0.02303458,0.00678378,-0.08048009,0.0 2005085,-0.00546336,-0.00630695,0.01719484,-0.00102332,-0.00127167,0.0 0083327,-0.00261433,-0.00062413,-0.00074243,-0.00012884,0.00002971,0.0 0024528,-0.00014996,0.00008394,0.00005065,-0.00001709,0.00000884,-0.00 001375,-0.00004699,0.00001386,-0.00004617,0.00001955,-0.00000759,0.000 03016,-0.00001118,0.00000352,-0.00000166,0.00002098,-0.00001284,0.0000 1782,-0.00000790,0.00000707,0.00000268,0.00003400,-0.00001319,-0.00001 744,-0.20405182,0.32407442,-0.00006831,-0.00017754,0.00015490,0.024828 91,-0.01717414,0.01073275,0.00101586,0.00350137,-0.00367348,-0.0080287 7,0.01295235,-0.01631098,0.00197591,0.00198266,0.00043243,-0.00106859, 0.00028133,-0.00066260,0.00078444,-0.00006782,0.00008510,0.00015659,0. 00013992,-0.00002083,0.00003104,-0.00001796,0.00002507,0.00043627,0.00 063560,-0.00028303,-0.00058298,-0.00123972,0.00091015,0.00347238,-0.00 449072,-0.02887573,0.00484397,0.02750715,-0.15791135,0.01012809,0.0070 8518,-0.00796311,-0.00106744,-0.00052631,0.00105392,-0.00016019,-0.000 37784,-0.00038745,0.00001616,-0.00010387,0.00030565,-0.00013114,-0.000 04366,0.00019033,-0.00003938,0.00002516,-0.00003606,-0.00013219,0.0000 5600,-0.00007194,0.00004973,-0.00002894,0.00005944,-0.00002617,0.00001 020,-0.00001403,0.00004600,-0.00002745,0.00003928,-0.00001990,0.000012 63,-0.00001763,0.00005500,-0.00002793,0.00003150,-0.07109991,-0.108607 36,0.58098470,0.00007350,0.00000771,-0.00014065,-0.00024889,0.00349390 ,0.00130876,-0.01195092,-0.00818843,0.04835111,-0.00202144,0.00145027, 0.00091787,0.00041343,-0.00011192,-0.00011305,-0.00010780,0.00000189,- 0.00006730,-0.00004398,-0.00017759,-0.00017094,-0.00008511,0.00005692, 0.00002047,-0.00000938,0.00000749,-0.00000827,-0.00002149,0.00006126,0 .00004658,0.00014052,0.00016078,0.00002867,-0.00030322,-0.00042449,-0. 00175967,0.00446635,-0.00409538,0.01011356,0.00022815,0.00047781,-0.00 123813,0.00006124,0.00016926,0.00002635,0.00028203,0.00009771,0.000299 68,0.00000878,0.00001790,-0.00008721,0.00001580,-0.00001989,-0.0000448 5,0.00001246,-0.00000927,0.00001225,0.00004333,-0.00002364,0.00002617, -0.00001518,0.00001251,-0.00001847,0.00000833,-0.00000347,0.00000584,- 0.00001489,0.00000882,-0.00001295,0.00000678,-0.00000434,0.00000751,-0 .00001736,0.00001267,-0.00001624,-0.24095684,0.06159669,0.12285848,0.5 9361627,-0.00011670,-0.00002265,0.00015157,0.00551429,0.00258662,0.003 25052,0.00349691,0.00824103,-0.01450463,0.00024137,-0.00018622,0.00149 119,0.00059080,0.00037428,-0.00014570,-0.00028230,0.00005886,-0.000203 52,0.00026966,-0.00001953,-0.00001169,0.00001988,0.00002746,0.00009018 ,0.00002238,-0.00001144,0.00001784,0.00014769,0.00017020,-0.00006032,- 0.00021204,-0.00040750,0.00017178,-0.00071790,-0.00175488,0.00077273,- 0.00860051,0.00797772,0.00270187,-0.00014053,-0.00103242,0.00146309,-0 .00063715,-0.00001661,-0.00021724,-0.00011833,-0.00038939,-0.00034765, 0.00001264,-0.00005367,0.00019449,-0.00009344,0.00000141,0.00001697,-0 .00002809,0.00001653,-0.00002482,-0.00008442,0.00003523,-0.00004570,0. 00003172,-0.00001964,0.00003640,-0.00001640,0.00000714,-0.00000765,0.0 0002975,-0.00001787,0.00002631,-0.00001449,0.00000937,-0.00001220,0.00 003806,-0.00001225,0.00001871,0.07963752,-0.08971361,-0.02354962,-0.24 753692,0.32059556,-0.00001445,0.00012259,-0.00009326,-0.00387436,0.006 46909,-0.00415828,0.01616187,0.00373161,-0.03024570,0.00334933,0.00029 875,-0.00468808,-0.00008848,-0.00037916,-0.00005610,0.00002656,-0.0000 5871,0.00016447,-0.00015389,-0.00014972,-0.00000894,0.00017442,0.00006 659,-0.00001783,-0.00002400,0.00001548,-0.00001782,0.00002016,-0.00009 167,0.00008718,-0.00017188,0.00025350,-0.00041498,0.00028241,0.0021261 1,-0.00169137,0.02337242,-0.00444645,-0.01901468,-0.00180199,-0.000820 16,-0.00219057,0.00001011,-0.00032438,-0.00000819,0.00045645,0.0003520 6,0.00013521,0.00002475,0.00005971,-0.00020070,0.00015717,-0.00001285, -0.00000087,0.00002960,-0.00002018,0.00002674,0.00008373,-0.00004149,0 .00005207,-0.00003083,0.00002244,-0.00003586,0.00001567,-0.00000609,0. 00000917,-0.00003131,0.00001914,-0.00003043,0.00001901,-0.00000979,0.0 0001437,-0.00004072,0.00002366,-0.00002399,0.07349835,0.00505581,-0.17 872340,-0.05631263,-0.16290959,0.65104930,0.00013465,0.00004351,-0.000 18856,0.00328115,-0.00198773,-0.00102013,-0.23028567,0.06751438,0.1128 6921,0.00030050,0.00126355,-0.00317622,-0.00013791,-0.00033572,0.00000 915,0.00006239,-0.00013867,0.00011526,-0.00048196,-0.00011614,-0.00005 489,0.00016343,0.00028366,-0.00038700,-0.00006470,0.00003985,-0.000049 56,-0.00002429,0.00000831,0.00004621,0.00056062,0.00045282,-0.00008329 ,0.00027527,0.00010999,0.00070012,-0.00170470,0.00407651,0.00285564,-0 .00020802,0.00004621,-0.00072915,0.00008518,0.00005211,0.00000134,-0.0 0015849,0.00014670,0.00057315,0.00005513,0.00005688,-0.00026663,0.0001 5934,-0.00007352,0.00008932,0.00007938,-0.00005078,0.00006809,0.000162 74,-0.00007138,0.00009247,-0.00006419,0.00004273,-0.00007230,0.0000361 5,-0.00001520,0.00001376,-0.00006780,0.00004110,-0.00006711,0.00004695 ,-0.00002499,0.00002565,-0.00008846,0.00004869,-0.00001601,0.01812643, -0.02165772,0.02451305,-0.10812994,0.01478860,0.03883112,0.56576409,-0 .00004727,0.00003499,0.00002114,-0.00178079,0.00064334,-0.00105464,0.0 6793994,-0.06709674,-0.02672784,-0.00014490,-0.00043610,0.00131001,-0. 00001541,-0.00016468,-0.00012660,0.00000200,0.00002126,0.00001364,0.00 028736,0.00003773,0.00012358,-0.00006818,-0.00016621,0.00011542,0.0000 1513,-0.00001111,0.00001061,0.00001595,0.00005335,-0.00005968,-0.00031 041,-0.00000440,-0.00013590,-0.00036657,-0.00083618,0.00136594,0.00452 208,0.00497319,0.00089012,-0.00021267,0.00012958,-0.00107978,-0.000006 88,-0.00011091,0.00001648,0.00033507,0.00010332,-0.00010664,-0.0000177 6,0.00000165,0.00001844,-0.00000293,0.00004434,-0.00005200,-0.00001835 ,0.00001292,-0.00001577,-0.00003449,0.00001363,-0.00001855,0.00001298, -0.00001024,0.00001279,-0.00000716,0.00000313,-0.00000290,0.00001477,- 0.00000889,0.00001617,-0.00001310,0.00000608,-0.00000664,0.00001954,-0 .00001437,0.00000490,-0.03710906,0.01993028,-0.00545865,0.03725982,-0. 10389722,0.06892008,-0.21951618,0.31618488,-0.00007083,0.00000467,0.00 005032,-0.00145287,-0.00090777,0.00352824,0.11234809,-0.02635081,-0.14 038492,-0.00021217,-0.00047018,0.00170462,0.00001577,0.00031790,0.0001 1400,0.00004804,0.00006952,-0.00004997,0.00015211,0.00015839,0.0000414 5,-0.00015599,-0.00018168,0.00018705,0.00003883,-0.00002604,0.00003119 ,-0.00007984,-0.00007156,-0.00004973,-0.00015289,-0.00045094,0.0001199 4,0.00001416,-0.00031165,0.00009854,0.00240490,0.00121960,0.00041633,0 .00018562,0.00034164,-0.00057768,-0.00037336,-0.00001110,-0.00026757,0 .00036494,0.00005404,-0.00021645,-0.00001952,-0.00002556,0.00010861,-0 .00010297,0.00005257,-0.00006886,-0.00004820,0.00003201,-0.00004102,-0 .00008261,0.00003606,-0.00004963,0.00003370,-0.00002387,0.00003794,-0. 00002085,0.00000846,-0.00000687,0.00003775,-0.00002269,0.00003734,-0.0 0002886,0.00001366,-0.00001272,0.00004779,-0.00002883,-0.00000151,0.06 768920,-0.03055792,-0.02687225,-0.02293015,0.10408273,-0.30443157,-0.0 6721692,-0.14963018,0.64732282,-0.00005471,-0.00002280,0.00007440,0.00 139001,0.00501042,-0.00409166,-0.04025091,0.02822756,-0.00660690,0.000 37871,-0.00034182,0.00010490,0.00003185,0.00000323,-0.00015466,-0.0000 6159,0.00008719,-0.00006292,0.00017301,0.00005126,0.00003955,-0.000022 01,-0.00008585,0.00009259,0.00001692,-0.00001071,0.00001514,0.00006300 ,0.00004388,-0.00005063,-0.00010768,-0.00002659,0.00004372,-0.00022361 ,-0.00065056,0.00012762,-0.00180107,0.00017109,0.00071597,0.00032845,0 .00006619,0.00029839,0.00007291,-0.00006187,0.00009792,0.00001007,-0.0 0008403,-0.00023944,-0.00000659,-0.00002519,0.00010556,-0.00004398,0.0 0002603,0.00000048,-0.00002168,0.00001394,-0.00001904,-0.00004856,0.00 002158,-0.00002416,0.00002013,-0.00001323,0.00002313,-0.00001152,0.000 00473,-0.00000381,0.00001922,-0.00001145,0.00001719,-0.00001035,0.0000 0548,-0.00000673,0.00002299,-0.00001251,0.00000352,-0.04935703,0.02991 691,-0.00020725,0.03283709,0.00556996,-0.06001946,-0.20076655,0.093421 02,-0.03239389,0.56035133,0.00001177,-0.00000608,-0.00000028,0.0029746 9,0.00335837,0.00637956,0.01588651,-0.00445313,0.00093988,-0.00020654, 0.00015150,0.00013163,-0.00008337,0.00001903,0.00010607,0.00000791,0.0 0002438,-0.00003543,-0.00006551,0.00003241,-0.00005196,0.00000689,0.00 001548,-0.00001529,-0.00000353,0.00000331,-0.00000311,-0.00000359,-0.0 0004098,0.00002456,0.00009041,-0.00006644,0.00008563,0.00017440,0.0002 5843,-0.00011585,0.00003681,-0.00114001,-0.00083186,-0.00000510,-0.000 01394,0.00017353,-0.00000865,0.00010683,-0.00000624,-0.00006165,0.0000 0740,0.00002732,-0.00000360,0.00000713,-0.00000949,-0.00000111,-0.0000 0910,0.00000172,0.00000456,-0.00000360,0.00000418,0.00000868,-0.000004 14,0.00000432,-0.00000310,0.00000301,-0.00000400,0.00000230,-0.0000007 9,0.00000092,-0.00000362,0.00000204,-0.00000337,0.00000244,-0.00000092 ,0.00000165,-0.00000386,0.00000343,-0.00000105,0.02874612,-0.01433250, 0.00047612,-0.00851518,-0.00612029,0.04102580,0.11651320,-0.14588491,0 .06128750,-0.21719456,0.30094304,0.00004287,0.00002614,-0.00005186,0.0 0135813,0.00324032,-0.00362513,0.02658948,-0.01797019,0.01271725,0.000 11732,0.00021249,-0.00052275,0.00002187,-0.00002175,0.00001270,0.00009 365,-0.00009989,0.00011978,-0.00015745,-0.00009758,0.00000758,0.000081 51,0.00007447,-0.00006623,-0.00001215,0.00000849,-0.00001159,-0.000045 54,-0.00004931,0.00004257,0.00005134,0.00028480,-0.00016272,0.00010108 ,0.00074513,-0.00038517,0.00062168,-0.00083401,-0.00024780,-0.00044227 ,-0.00003425,-0.00026735,0.00015761,0.00003419,-0.00006878,-0.00001103 ,0.00008184,0.00020194,0.00000323,0.00002917,-0.00011665,0.00007078,-0 .00002229,0.00000479,0.00001610,-0.00001100,0.00001419,0.00003990,-0.0 0001704,0.00001903,-0.00001692,0.00001156,-0.00001869,0.00000958,-0.00 000363,0.00000267,-0.00001563,0.00000916,-0.00001332,0.00000846,-0.000 00347,0.00000442,-0.00001788,0.00001023,-0.00000060,0.00199372,-0.0009 4995,0.00158909,-0.02138450,0.01889767,-0.01450815,-0.09459300,0.09672 484,-0.17381197,-0.09461107,-0.16290651,0.70655139,0.00009225,0.000020 39,-0.00008304,-0.01371129,-0.00792233,0.04935795,0.00132620,0.0029476 9,0.00134542,-0.00033352,0.00135745,-0.00225451,-0.00006469,-0.0001482 5,0.00012823,0.00011810,-0.00004511,0.00000519,-0.00010323,-0.00000983 ,-0.00005632,0.00013575,0.00008509,-0.00004809,-0.00000684,0.00000557, -0.00000774,-0.00003341,-0.00003566,0.00005775,0.00003965,-0.00005569, -0.00002074,-0.00005546,0.00059022,0.00078792,-0.00219637,0.00357670,0 .00098838,-0.00056972,-0.00017579,-0.00000773,0.00009304,0.00008235,-0 .00006324,-0.00001947,0.00003601,0.00005164,0.00001106,0.00001632,-0.0 0009485,0.00006202,-0.00003454,0.00003905,0.00000951,-0.00000678,0.000 00778,0.00001534,-0.00000365,0.00000370,-0.00000812,0.00000499,-0.0000 0919,0.00000533,-0.00000172,-0.00000062,-0.00000755,0.00000401,-0.0000 0577,0.00000548,-0.00000091,-0.00000073,-0.00000788,0.00000534,0.00001 246,0.03189515,-0.00900493,-0.01992518,-0.01444244,-0.00031430,0.02643 846,-0.04492723,0.03309718,-0.02283898,-0.25475106,0.06652031,0.135090 17,0.60703133,-0.00001927,0.00000416,-0.00000246,0.00452035,0.00742905 ,-0.01603846,0.00508942,0.00323175,0.00344212,0.00007104,-0.00059679,0 .00153194,0.00003848,0.00007877,0.00010117,-0.00008548,0.00006963,-0.0 0012391,-0.00002710,0.00005631,-0.00009015,-0.00010811,-0.00001450,0.0 0004210,0.00000267,-0.00000091,0.00000252,0.00001225,0.00001438,-0.000 00401,0.00011476,-0.00025563,0.00016983,-0.00021332,-0.00024103,0.0003 6541,0.00465572,0.00205855,-0.00033938,0.00012251,0.00031643,-0.000698 59,0.00003171,0.00002344,-0.00002505,0.00013068,0.00009730,0.00000933, -0.00001284,0.00000240,0.00000931,-0.00002172,0.00000373,-0.00004483,- 0.00000334,0.00000154,-0.00000220,-0.00000176,-0.00000149,-0.00000036, 0.00000175,-0.00000023,0.00000040,-0.00000067,0.00000072,0.00000132,0. 00000140,-0.00000093,0.00000170,-0.00000206,0.00000078,0.00000114,0.00 000258,-0.00000105,-0.00000716,0.00612506,-0.00679543,0.01881734,-0.00 063872,0.00063566,0.00450676,0.01672362,-0.00713947,-0.01089717,0.0857 0782,-0.08949996,-0.02684797,-0.25394785,0.31885495,-0.00002024,-0.000 02960,0.00000850,0.01493550,0.00357904,-0.02882289,-0.00435324,0.00675 607,-0.00413366,0.00053054,-0.00012329,-0.00058559,-0.00005235,0.00000 858,-0.00033047,0.00003153,-0.00000020,0.00008455,0.00010668,-0.000003 94,0.00013217,-0.00002845,0.00000512,-0.00002095,0.00000494,-0.0000036 4,0.00000615,0.00005461,-0.00000800,-0.00004104,-0.00012834,0.00038404 ,-0.00009547,-0.00002971,-0.00096754,0.00029848,-0.00197641,0.00172836 ,0.00356394,0.00077595,0.00013510,-0.00025279,0.00003710,-0.00015659,- 0.00017597,0.00000727,-0.00002494,-0.00008636,0.00002604,-0.00002545,0 .00007730,-0.00003886,0.00001102,0.00002759,-0.00000710,0.00000493,-0. 00000655,-0.00001970,0.00000808,-0.00000779,0.00000904,-0.00000579,0.0 0000983,-0.00000559,0.00000211,-0.00000143,0.00000689,-0.00000398,0.00 000426,-0.00000220,0.00000077,-0.00000143,0.00000609,-0.00000305,-0.00 000046,-0.06021660,0.04214794,-0.01657196,0.02730606,0.00398197,-0.051 51727,0.02163158,-0.03644784,0.06385148,0.08236338,0.00311668,-0.18660 828,-0.06567834,-0.15441881,0.63986583,-0.00037682,-0.00012109,0.00041 049,-0.21081818,0.06464316,0.09613874,0.00270974,-0.00179639,-0.000369 07,0.00028177,-0.00232888,0.00549806,-0.00052250,0.00086418,-0.0003400 1,-0.00041292,-0.00004662,0.00021348,-0.00007918,0.00017952,0.00014928 ,-0.00043235,0.00002298,-0.00029979,-0.00001393,0.00000506,-0.00000227 ,-0.00004991,-0.00006520,-0.00017394,-0.00015117,-0.00051909,0.0000318 5,0.00155400,-0.00232839,0.00051726,0.00839165,-0.00012773,-0.01029675 ,0.00267296,-0.00122408,0.00054799,-0.00106900,-0.00051909,-0.00060790 ,-0.00089135,0.00029103,0.00016060,-0.00000742,-0.00003018,0.00037239, -0.00027780,0.00002445,-0.00018172,0.00001312,-0.00000622,0.00001400,0 .00004732,-0.00003406,0.00003424,-0.00001052,0.00001096,-0.00001112,0. 00000110,-0.00000228,0.00001051,-0.00001313,0.00001024,-0.00002194,0.0 0000324,-0.00001094,0.00002280,-0.00002495,0.00001419,-0.00006811,-0.1 8505064,0.10343534,-0.08335253,-0.04315527,0.01631279,0.02190682,-0.01 464759,0.01579284,-0.02097205,0.01866738,-0.02036145,0.02383150,-0.104 57143,0.01316869,0.04008783,0.52642698,0.00011824,0.00005322,-0.000165 34,0.06400866,-0.06364019,-0.02076134,-0.00159834,0.00078248,-0.001522 90,-0.00001341,0.00040958,-0.00038025,0.00035409,-0.00027479,-0.000162 01,-0.00000854,-0.00002844,-0.00011735,0.00015167,-0.00010930,-0.00009 431,0.00006904,-0.00002822,-0.00008648,-0.00000417,0.00000311,-0.00000 712,-0.00000958,0.00018074,0.00001754,-0.00026402,-0.00033138,-0.00031 736,-0.00070900,0.00024986,-0.00029479,0.00385038,-0.00379756,0.010070 01,0.00010106,0.00001749,-0.00062500,0.00042776,-0.00049396,0.00006026 ,0.00035397,0.00008869,0.00020950,0.00002835,0.00002735,-0.00018918,0. 00009459,0.00000397,0.00002594,0.00000696,-0.00000468,0.00000578,0.000 02212,0.00000063,0.00000647,-0.00001137,0.00000651,-0.00001101,0.00000 638,-0.00000353,-0.00000126,-0.00000744,0.00000438,-0.00000322,0.00000 263,-0.00000061,-0.00000296,-0.00000721,0.00000269,0.00001359,0.081721 29,-0.13618029,0.08720405,0.03210069,-0.00555092,-0.03571731,0.0160920 4,-0.02126681,0.03165923,-0.03707306,0.02069801,-0.00313555,0.03675944 ,-0.10226442,0.06983544,-0.20139419,0.30376217,0.00021786,0.00012593,- 0.00021316,0.09952283,-0.02266932,-0.12771364,-0.00045942,-0.00139359, 0.00367664,0.00050185,0.00324038,-0.00707980,0.00022668,-0.00037238,0. 00042016,0.00016418,0.00015850,-0.00029080,0.00022888,0.00006450,-0.00 009021,0.00034394,-0.00001713,0.00024122,0.00001627,-0.00000908,0.0000 0882,0.00008388,0.00008403,0.00016267,-0.00042702,-0.00061653,-0.00001 681,-0.00199739,0.00315467,-0.00073721,-0.02062357,0.01599499,-0.00956 263,-0.00318738,0.00067318,-0.00065548,0.00010526,-0.00007767,0.000336 23,0.00085613,-0.00012676,-0.00025671,0.00001043,-0.00000012,-0.000192 66,0.00019130,-0.00004259,0.00011749,-0.00001849,0.00001109,-0.0000183 3,-0.00005630,0.00003305,-0.00002964,0.00001729,-0.00001435,0.00001847 ,-0.00000724,0.00000431,-0.00000921,0.00001765,-0.00001176,0.00002123, -0.00000655,0.00000902,-0.00001939,0.00002481,-0.00001326,0.00004901,- 0.02586510,0.05375885,-0.16667393,-0.02085099,-0.01091378,0.06222060,- 0.02197698,0.03218451,-0.05360454,0.06967639,-0.02936996,-0.02984331,- 0.02454983,0.10655422,-0.30742847,-0.06164487,-0.15309350,0.64668449,- 0.00000448,-0.00000349,0.00000595,-0.00001111,-0.00000030,-0.00003305, 0.00003270,-0.00001045,-0.00002471,0.00006920,-0.00009901,0.00002675,- 0.00047198,-0.00461036,0.00004607,-0.01570317,0.00196663,-0.00847904,- 0.00110964,0.00188541,-0.00065418,-0.00000975,-0.00002716,0.00001393,0 .00000336,0.00000087,0.00000271,-0.28247097,-0.02185224,-0.12883215,0. 00178997,-0.00115362,-0.00136918,0.00036124,0.00028428,-0.00093594,-0. 00033399,0.00013074,0.00005909,0.00005884,-0.00007450,-0.00007635,-0.0 0004627,-0.00002221,0.00003409,0.00003981,0.00000451,-0.00004588,-0.00 000148,-0.00000135,0.00002220,-0.00001368,0.00000712,-0.00001154,-0.00 000431,0.00000034,-0.00000333,-0.00001866,0.00000698,-0.00001099,0.000 00619,-0.00000169,0.00000724,-0.00000224,0.00000187,-0.00000061,0.0000 0646,-0.00000421,0.00000667,-0.00000100,0.00000259,-0.00000209,0.00000 939,-0.00000111,0.00000245,-0.00001886,-0.00005260,0.00002811,-0.00002 434,0.00001052,-0.00001096,-0.00003204,0.00001744,0.00002079,0.0000114 4,-0.00000366,-0.00000969,-0.00000447,-0.00000378,0.00001218,0.0000147 7,-0.00001214,0.00001804,0.29773931,0.00000723,-0.00000110,0.00000393, 0.00000929,-0.00002017,-0.00007244,0.00001129,-0.00000233,-0.00000460, 0.00002698,-0.00014230,-0.00005811,-0.00573081,-0.00000674,0.00321119, -0.01681213,-0.00069700,-0.01428201,0.01981082,0.00151938,0.00733971,0 .00000656,-0.00001171,0.00000776,0.00000280,0.00000162,-0.00000182,-0. 01998591,-0.04753289,0.00320759,-0.00055767,-0.00078532,0.00632138,-0. 00114185,0.00171137,-0.00021089,0.00023007,0.00016887,0.00012504,-0.00 001101,0.00002510,0.00000543,0.00000540,0.00000267,0.00000844,0.000007 40,0.00000639,-0.00001578,-0.00000331,-0.00000054,0.00000238,-0.000007 27,0.00000443,-0.00000457,-0.00000189,-0.00000114,-0.00000059,-0.00001 445,0.00000576,-0.00000720,0.00000232,-0.00000067,0.00000237,-0.000000 14,0.00000021,-0.00000073,0.00000385,-0.00000287,0.00000697,-0.0000028 6,0.00000464,-0.00000165,0.00000937,-0.00000022,0.00000528,0.00001655, -0.00000331,0.00003024,0.00001071,0.00001214,-0.00001889,-0.00000688,- 0.00000097,0.00000369,-0.00000210,0.00000198,-0.00000590,0.00000874,0. 00000754,-0.00001831,-0.00005179,0.00003242,0.00004492,0.02391447,0.04 514181,0.00000390,0.00000209,0.00000014,0.00002376,-0.00001295,-0.0000 1459,0.00003558,-0.00001063,-0.00001695,-0.00003171,-0.00005325,-0.000 04967,0.00179858,0.00432747,0.00364152,0.01022423,-0.00315786,0.004519 66,-0.01833164,-0.00367482,-0.01058302,0.00000203,0.00000492,-0.000004 74,0.00000010,-0.00000242,-0.00000097,-0.13071797,0.00242983,-0.113431 67,-0.00207500,0.00584940,-0.00104316,-0.00039475,0.00040376,0.0012574 6,0.00037614,0.00004711,0.00001018,-0.00003336,0.00006622,0.00005048,0 .00002417,0.00001646,-0.00001509,-0.00001009,-0.00000275,0.00001191,-0 .00000073,-0.00000118,-0.00000788,0.00000291,0.00000006,0.00000337,0.0 0000018,0.00000178,-0.00000014,0.00000215,0.00000010,0.00000110,-0.000 00083,-0.00000118,-0.00000206,0.00000050,-0.00000093,-0.00000108,-0.00 000068,0.00000059,-0.00000007,-0.00000266,0.00000057,-0.00000025,-0.00 000019,-0.00000154,0.00000300,0.00000781,0.00001707,-0.00003064,-0.000 00525,0.00000391,-0.00000693,-0.00003797,0.00001351,0.00002365,-0.0000 0033,-0.00000436,0.00000502,0.00000102,-0.00000948,0.00000323,-0.00001 841,0.00000601,0.00000631,0.14044360,-0.00583490,0.11524268,-0.0000015 2,-0.00000012,0.,-0.00018964,0.00020058,0.00020586,-0.00009082,0.00001 753,0.00005246,-0.00005021,0.00005988,0.00002309,0.00949813,-0.0044378 6,0.01097149,0.00103785,-0.00399670,0.00092603,-0.01321440,0.01239859, -0.01792208,0.00000027,0.00001046,-0.00000168,-0.00000126,0.00000149,- 0.00000108,-0.00402868,-0.00366912,-0.00285648,-0.15672057,0.06106543, -0.13364665,0.00078867,0.00062121,0.00016872,0.00008118,-0.00003218,-0 .00019673,0.00000539,0.00001744,0.00001182,-0.00000099,-0.00000506,-0. 00001051,-0.00000908,-0.00000142,0.00000990,0.00000094,0.00000081,-0.0 0000136,0.00000072,-0.00000224,0.00000303,0.00000163,-0.00000153,0.000 00169,0.00000436,-0.00000226,0.00000297,-0.00000131,0.00000137,-0.0000 0177,0.00000079,-0.00000022,0.00000088,-0.00000166,0.00000096,-0.00000 167,0.00000092,-0.00000044,0.00000108,-0.00000213,0.00000150,-0.000002 49,-0.00004194,-0.00030733,-0.00015111,-0.00016772,0.00000467,0.000126 04,0.00002379,0.00004430,-0.00004329,0.00003430,0.00001155,0.00000160, -0.00001443,0.00000559,0.00000132,0.00011711,-0.00056911,-0.00034777,0 .00016662,0.00077410,-0.00115009,0.16301612,0.00001351,0.00000456,-0.0 0001465,-0.00005447,-0.00012577,-0.00005005,-0.00023594,0.00008395,0.0 0015906,-0.00006852,0.00006685,-0.00019531,0.01769778,-0.00636010,0.01 403237,-0.00298134,0.00001813,0.00448340,-0.00465530,0.00648135,-0.012 73807,0.00001181,0.00001411,-0.00002987,-0.00000443,0.00000137,-0.0000 0464,-0.00505586,0.00168668,0.00199253,0.05770607,-0.08901225,0.092775 23,0.00073832,-0.00019799,-0.00050383,-0.00002623,-0.00036082,0.000406 52,-0.00002858,-0.00004730,-0.00006284,0.00001477,0.00001493,0.0000080 2,-0.00001900,0.00002243,0.00005820,0.00000300,0.00000353,-0.00002762, 0.00001523,-0.00000409,0.00000375,0.00000592,-0.00000266,0.00000494,0. 00001505,-0.00000518,0.00000814,-0.00000663,0.00000269,-0.00000770,0.0 0000333,-0.00000187,0.00000053,-0.00000586,0.00000368,-0.00000491,0.00 000147,-0.00000164,0.00000111,-0.00000769,0.00000161,0.00000108,0.0001 3878,-0.00022175,0.00016485,0.00016238,-0.00004753,-0.00006600,0.00024 954,-0.00014898,-0.00014125,-0.00006545,0.00005574,-0.00003084,0.00009 139,0.00016602,-0.00032475,-0.00043653,0.00005374,0.00017421,-0.000212 10,0.00097292,-0.00027181,-0.06247899,0.08680407,0.00000883,-0.0000009 9,0.00000106,0.00009701,-0.00013694,-0.00013641,-0.00003119,0.00002008 ,0.00001929,0.00012710,-0.00013072,-0.00005675,-0.00989825,0.00233315, -0.01050016,-0.00036923,0.00389043,0.00222822,-0.00091077,-0.00279208, -0.00153246,0.00001059,-0.00000676,0.00000317,0.00000232,-0.00000101,0 .00000070,-0.00128356,0.00284736,0.00316383,-0.13090548,0.09466578,-0. 19878563,-0.00085408,-0.00070042,-0.00067399,0.00006666,0.00025625,0.0 0033463,-0.00001557,-0.00000444,-0.00002395,-0.00000035,0.00000430,0.0 0001136,-0.00000350,0.00001299,0.00000091,-0.00000317,-0.00000019,-0.0 0000813,0.00000063,0.00000237,-0.00000286,-0.00000231,0.00000124,-0.00 000207,-0.00000695,0.00000375,-0.00000483,0.00000071,-0.00000114,0.000 00229,-0.00000066,0.00000018,-0.00000128,0.00000242,-0.00000160,0.0000 0337,-0.00000130,0.00000158,-0.00000170,0.00000436,-0.00000142,0.00000 415,-0.00000135,-0.00040302,-0.00022999,-0.00018779,-0.00005989,0.0001 7242,0.00000879,0.00002725,-0.00011322,0.00024069,0.00000534,-0.000088 28,-0.00008610,0.00015478,0.00005442,-0.00030845,-0.00012063,0.0002121 5,-0.00018979,0.00028712,0.00045207,0.14386221,-0.09995249,0.20528131, 0.00155899,-0.00008277,-0.00113671,-0.00022637,-0.00011064,0.00030196, 0.00005459,-0.00000107,-0.00005473,-0.05121344,-0.02662826,0.08902486, 0.00010346,-0.00062101,0.00044636,0.00011009,0.00064847,0.00026306,-0. 00014875,0.00012458,-0.00031494,-0.00192954,0.00273150,-0.00434971,-0. 00013341,0.00006504,-0.00010047,-0.00030959,-0.00024400,0.00015375,0.0 0005592,0.00022100,-0.00022168,0.00030037,0.00059321,-0.00009045,0.000 82408,0.01854978,-0.03602832,-0.00048457,0.00030697,-0.00143477,-0.000 32910,-0.00068328,-0.00000537,-0.00972028,0.00106932,-0.00034113,0.001 27286,0.00018096,-0.00184306,0.00261349,-0.00112935,0.00375063,0.00016 810,-0.00009369,0.00015951,0.00069371,-0.00021234,0.00036929,-0.000321 68,0.00017860,-0.00019381,0.00006254,-0.00004781,0.00003032,-0.0001967 5,0.00013951,-0.00023384,0.00004957,-0.00007294,0.00016708,-0.00034543 ,0.00006101,-0.00050768,-0.00620888,0.00415388,-0.00098697,-0.00062255 ,-0.00009260,0.00112172,0.00028259,0.00002461,-0.00004793,-0.00000399, -0.00006312,0.00010476,-0.00056949,0.00030468,-0.00002548,0.00129068,0 .00020425,-0.00185835,-0.00001401,-0.00001390,0.00000445,0.00000841,-0 .00000620,-0.00002575,0.06158430,0.00191559,-0.00000456,-0.00062193,-0 .00033968,0.00002261,-0.00000836,0.00029943,-0.00007437,-0.00025316,-0 .00675312,-0.09315533,0.15721816,0.00035594,-0.00099786,0.00059627,0.0 0005919,0.00074049,-0.00004054,0.00047893,0.00045070,-0.00040721,0.000 74605,-0.00300585,-0.00187208,-0.00011124,0.00005538,-0.00009236,-0.00 048660,-0.00002157,-0.00005176,-0.00006021,-0.00028254,0.00020790,-0.0 0124292,-0.00047012,0.00089938,0.00340058,-0.01554297,0.02341086,-0.00 036195,0.00188671,-0.00069177,-0.00046678,0.00003805,0.00026652,-0.001 94089,0.00243815,-0.00208870,0.00079720,0.00018682,-0.00058766,0.00107 142,-0.00118906,0.00213963,0.00014311,-0.00007284,0.00007822,0.0001563 5,-0.00005840,-0.00009997,-0.00011635,0.00002545,-0.00006893,0.0000405 6,-0.00000146,-0.00006596,-0.00012631,0.00005853,-0.00013211,0.0001847 5,-0.00006427,-0.00013756,-0.00029102,0.00013666,0.00054273,0.00181557 ,-0.00051089,-0.00084394,0.00020716,0.00018209,-0.00104827,-0.00053076 ,0.00031148,0.00042231,0.00007416,0.00002641,-0.00020928,-0.00004295,- 0.00002327,-0.00003544,0.00038243,0.00030555,0.00029648,0.00004066,0.0 0005150,0.00002352,-0.00000855,0.00000425,-0.00000108,0.00008810,0.109 73766,-0.00249278,0.00071136,0.00133818,0.00021758,-0.00010127,-0.0000 5222,-0.00028596,0.00007596,0.00026202,0.05216379,0.17554296,-0.368152 04,0.00005722,-0.00005704,-0.00020374,0.00034713,-0.00000318,0.0001940 9,-0.00038110,0.00001622,-0.00018998,-0.00393179,-0.00214926,-0.002280 96,0.00014565,-0.00009289,0.00011882,-0.00018697,-0.00020201,0.0001200 7,0.00028276,0.00049153,-0.00029780,0.00192540,-0.00100857,0.00226288, -0.00636826,0.00623373,-0.01028127,0.00188843,-0.00120196,0.00025359,- 0.00030116,0.00056325,-0.00086044,0.00413493,-0.00267343,0.00673125,-0 .00148208,0.00021903,0.00059234,-0.00063455,0.00094832,-0.00458061,-0. 00018697,0.00012100,-0.00013027,-0.00022722,0.00000246,-0.00004360,0.0 0018442,-0.00008928,0.00001742,-0.00000521,-0.00000083,0.00006192,0.00 013475,-0.00006750,0.00023144,-0.00024848,0.00005015,-0.00003493,0.000 30100,-0.00023932,-0.00010687,0.00035281,0.00014703,0.00059429,0.00002 039,-0.00007668,0.00016875,0.00030023,-0.00003612,-0.00026344,-0.00005 673,0.00000655,0.00008179,0.00014579,-0.00012975,0.00002629,-0.0002739 8,0.00034527,0.00035762,-0.00002691,-0.00002095,0.00000443,0.00000501, 0.00004723,-0.00001535,-0.04650518,-0.17651400,0.37576757,0.00111364,- 0.00003194,0.00021578,0.00151268,0.00154359,-0.00239780,0.00014455,-0. 00006475,-0.00007606,-0.00755852,-0.00267243,0.00014701,0.00023926,-0. 00012200,0.00021431,0.00012287,0.00005062,-0.00002782,0.00003808,0.000 00715,0.00004226,0.00048691,0.00024011,0.00071235,0.00000293,-0.000001 31,0.00000133,0.00006947,0.00001593,0.00001571,-0.00004549,-0.00002119 ,0.00003651,0.00019428,0.00056273,-0.00020966,-0.01862500,0.01641665,- 0.00619275,-0.21660348,0.11895419,-0.04613490,0.00178053,-0.00100526,0 .00052472,0.00293112,-0.00346100,0.00158468,-0.00054962,-0.00018766,-0 .00018244,0.00057511,0.00002624,0.00037078,-0.00000373,0.00000199,-0.0 0000559,-0.00005080,0.00007136,0.00008580,0.00002075,-0.00002663,0.000 01612,-0.00001564,0.00000226,-0.00000038,0.00001071,-0.00000569,0.0000 0266,0.00000052,-0.00000142,-0.00000641,0.00000213,0.00000446,0.000022 90,0.00086560,0.00016441,-0.00050872,-0.00011492,0.00008076,0.00022651 ,-0.00008598,0.00007197,-0.00014312,0.00009126,-0.00006896,0.00001033, 0.00021879,-0.00010263,0.00001985,-0.00228202,0.00018719,0.00191766,0. 00001142,0.00001010,-0.00000314,-0.00000726,-0.00001527,0.00000482,0.0 0051439,-0.00043376,0.00131899,0.23330526,-0.00049227,0.00050759,0.000 10447,0.00128702,-0.00387662,0.00142776,0.00013544,-0.00005064,-0.0000 7937,-0.00617548,-0.00063477,0.00010854,0.00024749,0.00023884,0.000089 27,0.00001494,0.00002522,0.00000861,0.00005287,0.00000301,0.00003416,- 0.00034648,0.00015099,0.00148636,-0.00000602,0.00000403,-0.00000486,0. 00003110,0.00002932,-0.00001714,-0.00005448,-0.00003648,0.00004228,-0. 00003806,-0.00006246,-0.00024984,-0.01157793,0.01129152,-0.00485705,0. 12077125,-0.13454454,0.03658314,0.02072709,-0.01708826,0.00319572,0.00 668567,-0.00530516,0.00096986,0.00038574,-0.00025598,0.00029205,0.0002 3013,0.00048650,-0.00009304,0.00000864,-0.00000626,0.00000860,-0.00008 369,-0.00003150,0.00013936,0.00001289,-0.00002577,-0.00000419,0.000002 04,0.00000188,0.00001987,-0.00001217,0.00000762,-0.00001435,0.00000362 ,-0.00000459,0.00001170,-0.00001872,0.00002465,-0.00003402,0.00069548, 0.00040720,-0.00034082,0.00002559,-0.00000077,0.00006302,-0.00007836,0 .00003251,-0.00002165,0.00000638,-0.00004765,-0.00003475,0.00033544,-0 .00008603,-0.00009922,-0.00204869,0.00070988,0.00135748,0.00000835,-0. 00000099,-0.00000420,-0.00000472,-0.00001062,-0.00000014,0.00008846,-0 .00048607,0.00064308,-0.12887062,0.15047874,0.00046618,0.00003784,0.00 003649,-0.00128307,0.00193803,-0.00070600,-0.00018529,0.00007556,0.000 10225,0.00210868,0.00041762,0.00092333,0.00016686,0.00006110,-0.000030 60,-0.00003331,0.00001420,-0.00007265,0.00006984,0.00002757,-0.0000035 1,0.00194033,0.00264538,-0.00581419,-0.00000881,0.00000609,-0.00000710 ,0.00001440,0.00003102,-0.00001026,-0.00001245,-0.00007479,0.00007584, -0.00048920,-0.00006810,-0.00000274,0.00262581,-0.00364441,0.00051315, -0.04409513,0.03462394,-0.06121583,0.01737608,-0.01358695,0.00385524,- 0.02824654,0.01796805,-0.00891362,-0.00039776,0.00008184,-0.00032485,- 0.00120723,0.00003724,-0.00015802,0.00000904,-0.00000790,0.00000794,0. 00032601,-0.00007171,-0.00048060,-0.00014323,0.00008604,-0.00004358,0. 00003145,-0.00000310,-0.00005540,-0.00000667,0.00000224,-0.00000376,0. 00000433,0.00000577,0.00000297,0.00001212,-0.00001054,0.00002665,0.000 04076,-0.00033441,0.00039956,-0.00004756,0.00009080,-0.00012652,0.0001 5670,-0.00011249,0.00001402,-0.00004705,0.00008784,0.00001873,-0.00025 746,-0.00004351,-0.00005186,0.00226402,0.00008763,-0.00148486,0.000001 58,0.00000702,0.00000195,0.00000055,0.00001546,0.00000707,0.00037413,0 .00015435,-0.00043861,0.04872602,-0.03775064,0.07453711,0.00809094,0.0 0240359,-0.01372358,-0.00000724,0.00002192,-0.00000168,0.00001918,-0.0 0000481,-0.00001758,0.00000343,-0.00031801,0.00038236,0.00001595,0.000 02577,0.00001121,-0.00000596,0.00000100,-0.00000972,0.00001241,0.00000 403,0.00000440,-0.00429727,0.00138777,0.00409190,0.00003762,-0.0000273 9,0.00004501,0.00000739,0.00000414,-0.00000197,-0.00001005,-0.00001167 ,0.00000773,0.00001515,-0.00005799,-0.00004064,-0.00039204,0.00012856, -0.00057703,0.00158900,0.00032690,0.00008101,0.00002578,0.00005860,0.0 0005114,-0.00485560,0.00305286,-0.00467591,-0.13190513,-0.02468095,0.1 3709180,-0.00069794,-0.00802439,0.02128005,0.00000049,0.00001200,-0.00 006492,0.00062098,-0.00087752,-0.00012419,-0.00054667,0.00042654,0.000 47110,0.00029065,-0.00008466,-0.00031610,0.00004014,-0.00006405,0.0000 3955,0.00010792,0.00002279,-0.00003482,-0.00005090,0.00006013,0.000000 22,0.00015739,0.00005425,0.00006654,-0.00001889,0.00002391,-0.00002673 ,-0.00002073,-0.00000607,-0.00000012,0.00001201,-0.00000035,-0.0000107 7,-0.00000257,-0.00000671,0.00000778,0.00001237,-0.00001765,-0.0000033 9,0.00000021,-0.00000074,0.00000018,-0.00000038,-0.00000203,-0.0000000 7,0.00036545,0.00027499,-0.00029140,0.00007627,-0.00012766,0.00018846, 0.13158141,-0.00569331,-0.00332144,0.00606956,-0.00002562,-0.00001320, 0.00003035,0.00000744,-0.00000280,-0.00000853,-0.00002647,0.00008804,- 0.00025141,-0.00000107,-0.00001817,0.00002693,0.00000530,0.00000094,-0 .00000793,-0.00000183,0.00000060,-0.00000629,0.00316900,0.00590054,0.0 0100392,-0.00003060,-0.00001066,-0.00002284,-0.00000698,-0.00000570,0. 00000295,-0.00000524,0.00000235,-0.00000250,-0.00001308,-0.00001276,-0 .00007467,0.00010538,0.00014204,-0.00031689,0.00023440,0.00205992,0.00 078094,-0.00014906,-0.00036414,0.00051659,0.00152772,-0.00064768,0.001 73512,-0.02597290,-0.03918874,0.06000070,0.00153145,0.00153475,-0.0061 8387,0.00007706,0.00005792,0.00004548,-0.00136134,-0.00203517,-0.00106 843,-0.00014280,0.00009009,0.00017869,0.00018232,-0.00048571,0.0000071 7,-0.00017076,0.00007235,0.00016586,0.00003787,0.00019239,-0.00022396, 0.00032289,-0.00017931,0.00006988,0.00007165,0.00002428,0.00003126,0.0 0000271,0.00001576,-0.00003471,-0.00001210,-0.00000648,0.00000182,0.00 000337,-0.00000060,-0.00000865,-0.00000707,-0.00000077,0.00000218,0.00 003437,-0.00000524,-0.00003628,-0.00000124,0.00000028,0.00000101,-0.00 000069,0.00000137,0.00000174,-0.00020787,0.00001236,0.00023434,-0.0001 3072,-0.00000837,-0.00010260,0.02620027,0.03523183,0.00769335,0.001036 13,-0.01071846,-0.00000881,0.00002273,-0.00000384,0.00002995,-0.000008 39,-0.00002559,0.00005580,0.00004858,-0.00004338,0.00001718,0.00002192 ,0.00001981,-0.00001128,0.00000803,-0.00000936,0.00002539,0.00000549,0 .00000768,0.00064396,0.00189097,0.00193442,-0.00003396,0.00001084,-0.0 0003619,0.00000498,0.00001072,-0.00000868,-0.00001614,-0.00002340,0.00 001483,-0.00001992,-0.00004795,-0.00006192,-0.00009344,-0.00011049,-0. 00040696,0.00099392,0.00081485,0.00029012,0.00001750,-0.00003621,0.000 17900,-0.00225803,0.00124311,-0.00162548,0.13834442,0.05879588,-0.2672 9536,-0.00090032,-0.00069209,0.00161187,0.00006369,0.00000292,0.000061 32,-0.00003206,-0.00073745,-0.00099363,-0.00093696,0.00021408,-0.00035 199,0.00006068,-0.00018764,0.00009365,-0.00016115,0.00008776,0.0000235 5,0.00005697,0.00005765,-0.00017481,0.00022647,-0.00013126,0.00005352, 0.00010754,0.00004636,0.00004980,-0.00001163,0.00002878,-0.00003578,-0 .00003760,-0.00000066,0.00001045,0.00001249,-0.00000045,-0.00001367,-0 .00000587,-0.00000079,0.00000356,0.00002024,-0.00002114,-0.00000861,0. 00000181,0.00000087,-0.00000014,-0.00000052,-0.00000294,0.00000034,-0. 00009080,-0.00000531,0.00007754,0.00005676,-0.00013556,0.00010641,-0.1 4267402,-0.06267322,0.27779455,0.00025307,-0.00019614,0.00008429,0.000 00200,-0.00000469,-0.00000004,-0.00000042,-0.00000061,0.00000100,-0.00 000092,-0.00003791,0.00002389,-0.00000042,-0.00000625,-0.00000059,0.00 000668,-0.00000516,-0.00000634,-0.00000440,-0.00000063,-0.00000469,0.0 0015158,-0.00034411,0.00043572,-0.00013205,-0.00001133,-0.00028680,-0. 00000326,-0.00000418,0.00000301,0.00000184,0.00000564,-0.00000171,0.00 000395,0.00000017,0.00000534,-0.00001109,0.00004018,-0.00002425,0.0000 5906,0.00004007,0.00003290,-0.00000666,-0.00001030,0.00001071,-0.00013 018,0.00006721,-0.00014063,-0.00035404,0.00002116,-0.00096630,-0.00131 187,-0.00085348,-0.00099644,-0.00055432,0.00054198,0.00062195,-0.00094 043,0.00182512,0.00106595,-0.25415846,0.09861042,0.09316661,-0.0144775 8,0.00725622,0.00965018,0.00080110,0.00383672,-0.00295159,0.00032058,- 0.00038212,-0.00027967,0.00224537,0.00184101,0.00095862,0.00000373,-0. 00000361,-0.00000074,-0.00000071,-0.00000107,-0.00000077,0.00000158,0. 00000046,-0.00000090,-0.00000098,-0.00000028,0.00000089,0.00000111,-0. 00000094,-0.00000053,-0.00000362,0.00000233,0.00000178,-0.00000143,0.0 0000080,0.00000127,-0.00000027,0.00000140,0.00000081,0.00002062,0.0000 3941,-0.00003484,-0.00000282,0.00000141,0.00000737,-0.00037974,0.00038 272,-0.00114252,0.26900344,-0.00003175,-0.00015753,0.00002391,-0.00000 053,0.00000013,-0.00000352,0.00000426,-0.00000142,-0.00000416,0.000000 49,-0.00000615,-0.00000777,0.00000521,-0.00000068,-0.00000093,0.000001 83,0.00000315,-0.00000847,0.00000117,0.00000566,-0.00000537,0.00002651 ,-0.00011271,0.00020585,-0.00002311,-0.00019957,0.00016533,-0.00000270 ,-0.00000473,0.00000336,-0.00000093,-0.00000196,0.00000193,-0.00000229 ,-0.00000411,0.00000711,-0.00000472,0.00000695,-0.00000237,0.00000221, 0.00004300,0.00002387,-0.00000018,0.00000720,0.00000171,-0.00013024,0. 00001667,0.00000333,0.00045621,0.00009773,-0.00029912,-0.00188223,-0.0 0221638,-0.00055067,0.00064698,0.00026089,-0.00034355,-0.00144597,0.00 327354,0.00165647,0.09928653,-0.08162273,-0.03908167,0.01078841,-0.001 45006,-0.00598438,0.00374247,0.00531963,0.00254590,-0.00031154,-0.0005 2178,0.00035698,0.00167781,0.00511312,0.00123538,0.00000371,-0.0000016 1,0.00000172,-0.00000174,0.00000090,-0.00000293,-0.00000466,0.00000185 ,0.00000388,0.00000148,-0.00000079,-0.00000175,-0.00000109,-0.00000023 ,0.00000089,0.00000042,-0.00000023,0.00000077,-0.00000093,-0.00000049, 0.00000082,-0.00000038,0.00000045,0.00000045,0.00000211,0.00000577,0.0 0000621,-0.00000008,0.00000149,-0.00000614,-0.00006504,0.00079115,0.00 047631,-0.11024604,0.07500872,-0.00028239,0.00020791,0.00002544,-0.000 01116,-0.00000747,0.00001600,-0.00002046,0.00000587,0.00001533,-0.0000 8297,-0.00000531,0.00002308,-0.00001699,-0.00001751,0.00000453,0.00000 445,-0.00000499,0.00001184,-0.00002531,-0.00001017,-0.00000618,-0.0000 8661,0.00009132,0.00026338,-0.00001107,0.00003020,-0.00033184,0.000000 27,-0.00000882,0.00000934,0.00000997,0.00002336,-0.00001563,0.00001555 ,0.00002275,-0.00000666,0.00008449,0.00001904,0.00002862,-0.00006950,0 .00001011,-0.00003926,-0.00000198,-0.00005972,0.00002880,-0.00004813,- 0.00006861,0.00019749,-0.00008357,0.00019240,-0.00066465,0.00061413,-0 .00098544,0.00088606,-0.00088651,0.00040129,0.00063580,0.02694761,-0.0 1207603,-0.00621745,0.09386200,-0.03897461,-0.10161430,-0.01831217,0.0 0813673,0.01089194,-0.00249053,0.00240638,-0.00179428,-0.00044218,0.00 025940,-0.00085166,-0.00021042,0.00165653,-0.00565881,-0.00002779,-0.0 0000496,-0.00001688,0.00000622,-0.00001115,0.00001197,0.00002219,-0.00 000461,-0.00001125,-0.00000654,0.00000123,0.00000506,0.00000149,0.0000 0026,-0.00000240,0.00000864,0.00000155,-0.00000871,-0.00000211,-0.0000 0138,0.00000002,0.00000072,0.00000176,-0.00000107,0.00009219,-0.000008 20,-0.00001518,-0.00000252,0.00000290,0.00000093,-0.00117548,0.0000162 1,-0.00052576,-0.09887480,0.04018778,0.10408489,-0.00005388,0.00002511 ,-0.00003741,0.00000037,0.00000261,-0.00000290,0.00000311,-0.00000106, -0.00000259,0.00001371,0.00000902,-0.00001593,0.00000122,0.00000252,-0 .00000072,-0.00000088,0.00000083,-0.00000254,0.00000179,0.00000155,-0. 00000071,-0.00030657,0.00005286,-0.00034747,-0.00003091,0.00029848,-0. 00034153,0.00000175,0.00000041,0.00000058,-0.00000087,-0.00000248,0.00 000193,-0.00000162,-0.00000224,0.00000101,-0.00000824,-0.00000975,0.00 000202,-0.00002644,0.00002402,0.00000324,0.00000254,0.00000910,0.00000 096,0.00004733,0.00002986,-0.00007418,0.00002264,0.00002817,0.00003100 ,0.00072184,-0.00010695,-0.00067748,0.00030387,-0.00218581,0.00104632, -0.00147447,0.00472695,-0.00178221,0.00782854,0.00078288,-0.02228983,- 0.06447768,0.00648750,0.05177136,-0.00156052,-0.00162997,0.02700423,-0 .00354494,0.00442460,0.00080345,-0.00070420,0.00011360,-0.00023839,0.0 0000319,0.00000110,0.00000298,-0.00000137,0.00000166,-0.00000226,-0.00 000350,0.00000102,0.00000188,0.00000117,-0.00000029,-0.00000127,-0.000 00071,-0.00000008,0.00000064,0.00000027,-0.00000098,0.00000060,-0.0000 0008,0.00000010,0.00000048,-0.00000017,-0.00000013,0.,-0.00002513,-0.0 0000992,0.00001899,0.00000341,0.00000259,-0.00001328,-0.00001269,-0.00 000901,-0.00001734,-0.00002659,-0.00210592,0.00001840,0.06331458,0.000 06580,-0.00000338,0.00001105,-0.00000045,-0.00000279,0.00000082,-0.000 00203,0.00000018,0.00000129,-0.00001308,-0.00001575,0.00001026,-0.0000 0284,-0.00000522,-0.00000025,0.00000284,-0.00000222,-0.00000239,-0.000 00731,-0.00000099,-0.00000521,0.00012883,-0.00031243,0.00008990,0.0001 9698,0.00036571,0.00018204,0.00000011,-0.00000511,0.00000562,0.0000022 6,0.00000641,-0.00000338,0.00000528,0.00000487,0.00000179,0.00000931,0 .00001614,-0.00000277,0.00002132,0.00001217,0.00000022,0.00000031,-0.0 0000997,0.00000878,-0.00011186,-0.00000585,0.00003387,-0.00003652,-0.0 0001789,-0.00003724,-0.00046765,0.00038774,0.00046717,-0.00191692,-0.0 0270517,-0.00105318,0.00491650,0.00502282,0.00217113,-0.00296068,0.003 08299,0.01291642,0.00667858,-0.04239586,0.01607761,0.00191277,0.003526 57,-0.01160148,0.00416913,0.00376318,0.00004788,0.00028186,-0.00067637 ,0.00000845,-0.00000247,-0.00000308,-0.00000289,0.00000025,-0.00000206 ,0.00000118,0.00000248,0.00000015,-0.00000068,-0.00000094,-0.00000026, 0.00000076,0.00000036,-0.00000044,-0.00000048,-0.00000064,0.00000125,0 .00000034,-0.00000160,-0.00000043,0.00000109,-0.00000019,0.00000100,0. 00000021,0.00002202,0.00001347,-0.00001588,0.00000181,0.00000051,0.000 00688,0.00001587,-0.00000394,-0.00000392,-0.00217333,-0.00315504,-0.00 068746,-0.01055319,0.03330773,-0.00005994,0.00005270,-0.00009162,0.000 00151,0.00000580,-0.00000655,0.00000932,-0.00000221,-0.00000799,0.0000 1837,0.00003047,-0.00003061,0.00000900,0.00000869,0.00000010,-0.000004 32,0.00000756,-0.00000398,0.00001171,0.00000690,0.00000192,-0.00026907 ,0.00010389,-0.00023306,0.00031542,-0.00013170,0.00027245,-0.00000099, 0.00000252,-0.00000359,-0.00000493,-0.00001179,0.00000672,-0.00000978, -0.00000869,0.00000127,-0.00001195,-0.00002947,0.00000306,-0.00002316, 0.00000702,0.00001344,0.00000712,0.00002027,-0.00000816,0.00001178,0.0 0003236,-0.00006054,0.00002477,0.00001435,-0.00000252,0.00067186,-0.00 020495,-0.00035499,-0.00076699,-0.00014266,0.00020658,-0.00241276,0.00 221365,0.00030166,0.00525584,-0.00035312,-0.01331874,0.05297265,0.0156 9748,-0.33601945,-0.00069833,0.00154701,-0.00613073,0.00193383,-0.0003 4424,0.00122835,-0.00037222,0.00002141,0.00057298,0.00000714,0.0000043 8,0.00000683,-0.00000204,0.00000449,-0.00000457,-0.00001118,0.00000227 ,0.00000669,0.00000362,-0.00000064,-0.00000311,-0.00000211,0.00000061, 0.00000160,0.00000066,-0.00000240,0.00000123,0.00000113,-0.00000026,-0 .00000055,-0.00000017,-0.00000129,0.,-0.00003730,-0.00003163,0.0000386 6,0.00000211,0.00000068,-0.00001202,0.00000770,-0.00000643,-0.00001378 ,-0.00029846,-0.00058095,0.00084770,-0.05622080,-0.01795973,0.35319598 ,-0.00008216,0.00003645,-0.00007426,0.00000766,0.00000210,-0.00000903, 0.00001042,-0.00000387,-0.00000731,0.00004551,0.00000337,-0.00002737,0 .00000578,0.00000633,-0.00000339,-0.00000072,0.00000024,-0.00000596,0. 00001017,0.00000301,0.00000213,0.00001504,0.00001529,-0.00005479,0.000 31172,0.00005689,0.00026101,0.00000143,0.00000482,-0.00000369,-0.00000 361,-0.00000932,0.00000720,-0.00000708,-0.00000889,0.00000467,-0.00003 390,-0.00000923,-0.00000502,-0.00000099,-0.00001138,0.00001524,0.00000 036,0.00002730,-0.00001240,-0.00002549,0.00002876,-0.00000096,-0.00011 184,0.00004342,-0.00024035,-0.00047930,0.00009296,0.00090351,-0.000367 62,-0.00159561,-0.00070850,0.00058248,0.00377518,-0.00280726,0.0002720 0,-0.00028160,-0.00060262,0.00233027,0.00162496,0.00087437,-0.00045942 ,0.00178031,-0.00072969,-0.26570376,0.09698841,0.09273939,-0.01275764, 0.00666069,0.00925064,0.00000984,0.00000167,0.00000772,-0.00000349,0.0 0000460,-0.00000673,-0.00001077,0.00000335,0.00000551,0.00000253,-0.00 000071,-0.00000225,-0.00000048,-0.00000034,0.00000040,-0.00000646,0.00 000041,0.00000545,0.00000087,0.00000112,0.00000039,-0.00000051,-0.0000 0027,0.00000078,-0.00006117,-0.00000708,0.00004085,0.00000253,-0.00000 156,-0.00000699,0.00000452,0.00000694,0.00000672,-0.00026541,-0.000411 18,0.00001304,0.00006524,0.00028064,-0.00003108,0.27667833,0.00008057, -0.00001718,0.00010432,-0.00000832,-0.00000155,0.00000523,-0.00000642, 0.00000153,0.00000243,-0.00005382,-0.00000865,0.00000346,-0.00000585,- 0.00000724,0.00000201,-0.00000226,0.00000703,0.00000181,-0.00001953,0. 00000290,-0.00001254,0.00001478,-0.00003239,0.00010948,0.00017067,0.00 041990,-0.00002078,0.00000286,-0.00001554,0.00001706,0.00000444,0.0000 1321,-0.00001123,0.00001232,0.00001277,-0.00000091,0.00003491,0.000009 09,0.00000935,-0.00000161,0.00000733,-0.00001129,-0.00000301,-0.000015 76,0.00000871,0.00005165,-0.00000599,-0.00001713,-0.00002262,-0.000194 37,0.00006917,0.00042878,-0.00001599,-0.00053109,-0.00187869,-0.002895 06,-0.00042979,0.00376159,0.00542884,0.00264518,-0.00029220,-0.0004004 6,0.00034355,0.00186457,0.00480110,0.00131663,-0.00233818,0.00380978,0 .00205846,0.09711931,-0.07902794,-0.03601321,0.01056162,-0.00065363,-0 .00564602,-0.00000861,-0.00000310,-0.00000638,0.00000139,-0.00000554,0 .00000388,0.00000583,-0.00000038,-0.00000093,-0.00000109,-0.00000040,0 .00000044,-0.00000114,-0.00000004,0.00000021,0.00000744,-0.00000076,-0 .00000457,-0.00000289,-0.00000563,0.00000027,-0.00000002,0.00000093,-0 .00000133,0.00005904,0.00002970,-0.00003131,-0.00000248,0.00000077,0.0 0000324,-0.00001036,0.00000376,0.00000030,-0.00041962,-0.00087888,-0.0 0016552,0.00005366,0.00060028,0.00015598,-0.10703596,0.07224061,-0.000 07546,0.00000260,-0.00003383,0.00000696,-0.00000132,-0.00000451,0.0000 0424,-0.00000258,-0.00000122,0.00004021,-0.00001771,-0.00000614,-0.000 00127,0.00000138,-0.00000362,0.00000137,-0.00000552,-0.00000274,0.0000 0120,-0.00000223,0.00000038,0.00005325,-0.00004257,-0.00001569,-0.0003 8457,0.00027806,-0.00010257,0.00000383,0.00000326,-0.00000043,-0.00000 035,-0.00000022,0.00000164,0.00000110,-0.00000271,0.00000289,-0.000030 01,0.00001024,-0.00000709,0.00000206,-0.00000632,0.00000709,-0.0000041 1,0.00001385,-0.00000594,0.00000118,0.00002172,-0.00000701,-0.00015128 ,0.00009190,-0.00022578,-0.00065889,0.00022129,0.00077494,0.00113456,- 0.00126770,0.00109779,-0.00238240,0.00255331,-0.00218949,-0.00045044,0 .00025266,-0.00061494,-0.00018741,0.00177215,-0.00551238,0.02671699,-0 .01139490,-0.00742516,0.09150092,-0.03534207,-0.09851855,-0.01803017,0 .00769615,0.01137475,0.00000548,-0.00000107,0.00000394,-0.00000262,0.0 0000238,-0.00000419,-0.00000302,0.00000168,0.00000027,-0.00000015,-0.0 0000007,0.00000002,0.00000137,-0.00000091,-0.00000067,-0.00000693,0.00 000180,0.00000461,0.00000003,0.00000114,0.00000125,-0.00000037,0.00000 069,0.00000054,-0.00004393,0.00001400,0.00001462,0.00000247,-0.0000011 6,-0.00000398,-0.00000227,0.00000564,0.00001096,-0.00001899,-0.0001770 4,0.00012171,0.00141675,-0.00055249,-0.00030570,-0.09853356,0.03666684 ,0.10075486,0.00072452,0.00008113,-0.00013569,-0.00001460,-0.00001353, 0.00002266,-0.00004005,0.00001148,0.00002758,-0.00014512,-0.00019247,0 .00018913,-0.00002409,-0.00002991,0.00000351,0.00000633,-0.00000426,0. 00001932,-0.00005179,-0.00001180,-0.00001619,-0.00025324,-0.00039296,0 .00051323,-0.00034489,0.00006495,0.00003454,-0.00000008,-0.00002617,0. 00002515,0.00001919,0.00004501,-0.00003172,0.00004645,0.00002947,-0.00 000258,0.00000191,0.00013602,-0.00004510,0.00001146,0.00003082,-0.0000 1208,-0.00002709,-0.00006150,0.00002653,-0.00066870,0.00021184,-0.0008 3133,-0.00000687,0.00001407,-0.00006992,-0.00001088,-0.00179709,0.0010 0816,0.00053774,0.00018930,-0.00108984,-0.00045674,-0.00180727,0.02695 930,-0.00347032,0.00444432,0.00110423,-0.00099262,0.00023513,-0.000221 63,-0.00107024,0.00444740,-0.00213863,0.00740567,0.00117584,-0.0223513 1,-0.06496787,0.00503582,0.05303324,-0.00001338,-0.00002059,-0.0000239 0,0.00000959,-0.00002018,0.00002134,0.00004473,-0.00001084,-0.00002432 ,-0.00001031,0.00000139,0.00000875,0.00000518,-0.00000276,-0.00000248, 0.00000249,0.00000657,-0.00000458,-0.00000512,-0.00000638,-0.00000094, 0.00000106,0.00000345,-0.00000222,0.00034111,0.00044062,-0.00035395,0. 00000364,-0.00001126,0.00002459,0.00008420,-0.00004009,-0.00001544,-0. 00011154,0.00002529,0.00146531,-0.00007425,-0.00046515,-0.00002507,0.0 0002560,-0.00212567,0.00007376,0.06344985,-0.00024233,0.00014810,0.000 28484,-0.00000710,0.00001044,-0.00001316,0.00003642,-0.00001170,-0.000 03074,-0.00020057,0.00025120,-0.00017572,0.00003310,0.00000644,0.00001 618,-0.00000710,0.00004121,-0.00001761,0.00002462,0.00003195,-0.000018 67,0.00067530,-0.00018732,-0.00024729,0.00007898,-0.00022981,-0.000048 44,-0.00002065,-0.00001415,0.00000260,-0.00001142,-0.00002416,0.000010 54,-0.00004350,-0.00001271,0.00001187,0.00024587,-0.00017903,0.0000648 2,-0.00000494,0.00001814,0.00002015,-0.00000980,0.00006022,-0.00000188 ,0.00004706,-0.00025934,0.00031065,-0.00048793,0.00022577,-0.00002871, -0.00106073,-0.00269054,-0.00051081,0.00001132,0.00045584,0.00069864,0 .00142075,0.00456704,-0.01156395,0.00435047,0.00371803,0.00022898,0.00 005449,-0.00060901,-0.00012184,0.00455140,0.00498335,0.00190203,-0.002 53165,0.00252583,0.01331788,0.00491533,-0.04217728,0.01580172,-0.00003 371,0.00002420,0.00001658,-0.00000710,0.00000685,-0.00001907,-0.000045 20,0.00001473,0.00003170,0.00001058,-0.00000271,-0.00001188,-0.0000135 5,0.00000570,0.00000228,0.00002490,-0.00001024,-0.00001514,-0.00000001 ,-0.00000205,0.00000081,-0.00000056,-0.00000146,-0.00000059,0.00027767 ,-0.00062786,0.00058719,-0.00001257,-0.00000558,-0.00002108,-0.0000719 7,-0.00008073,-0.00002553,0.00017929,0.00037935,-0.00060405,-0.0004571 6,-0.00079715,-0.00011653,-0.00206075,-0.00321440,-0.00078817,-0.00961 517,0.03367045,-0.00025766,0.00002938,0.00004552,0.00000487,-0.0000033 1,-0.00000350,-0.00000586,0.00000066,0.00000445,0.00007710,-0.00020375 ,0.00006072,0.00000423,-0.00000475,0.00000055,0.00000243,0.00001399,-0 .00000053,-0.00001362,0.00000636,-0.00001335,-0.00197429,0.00117118,-0 .00021063,-0.00016995,0.00006578,-0.00004335,-0.00000503,-0.00001527,0 .00001123,0.00000412,0.00001288,-0.00001045,0.00002626,-0.00000344,0.0 0001759,-0.00012535,0.00005116,-0.00002331,0.00001684,0.00002687,0.000 00431,-0.00002039,0.00001414,0.00000410,-0.00003379,-0.00015209,0.0002 8957,0.00021481,0.00002887,-0.00004371,-0.00056243,0.00012776,-0.00113 674,0.00030722,-0.00000026,-0.00058549,0.00146944,0.00096606,-0.007195 79,0.00189138,-0.00011383,0.00108246,-0.00014245,-0.00012812,0.0005608 9,-0.00217690,0.00208879,0.00050330,0.00479849,0.00012512,-0.01330246, 0.05427469,0.01511942,-0.33624042,0.00001737,-0.00001364,0.00000006,-0 .00000321,-0.00000285,0.00000018,0.00000922,-0.00000120,-0.00000618,-0 .00000137,-0.00000033,0.00000202,0.00000379,-0.00000277,0.00000049,-0. 00001078,0.00000432,0.00000865,-0.00000228,-0.00000352,0.00000038,-0.0 0000001,0.00000173,-0.00000100,-0.00009519,0.00033933,0.00008228,0.000 00633,0.00000186,-0.00000620,-0.00001970,-0.00000806,-0.00000900,-0.00 004824,0.00014849,-0.00035174,-0.00005387,-0.00012034,-0.00008693,-0.0 0025550,-0.00063253,0.00082585,-0.05716674,-0.01891650,0.35579731,0.00 004579,-0.00001426,-0.00001687,-0.00132146,0.00101093,-0.00022561,0.00 006552,-0.00184288,-0.00135238,0.00091831,-0.00005617,-0.00150883,-0.0 0003508,-0.00002820,-0.00002289,0.00005629,-0.00002354,0.00006085,-0.0 0008648,-0.00002237,0.00001839,0.00017223,0.00012027,-0.00015354,-0.00 000997,0.00000459,-0.00000702,-0.00000379,-0.00002697,0.00002009,0.000 05492,0.00009558,-0.00006413,0.00020790,0.00016682,-0.00026053,-0.0020 1623,-0.00022352,-0.00239760,0.00002810,-0.00004388,0.00043194,0.00001 133,0.00007522,0.00001373,-0.00025600,-0.00002009,-0.00000281,0.000020 40,0.00000217,-0.00004583,0.00005419,-0.00003264,0.00008049,0.00001200 ,-0.00000654,0.00000920,0.00002194,-0.00000520,0.00001062,-0.00001005, 0.00000505,-0.00000719,0.00000390,-0.00000208,0.00000011,-0.00000964,0 .00000610,-0.00001096,0.00000965,-0.00000533,0.00000189,-0.00001595,0. 00000500,0.00000376,-0.01392282,0.01303238,-0.00947775,-0.20661061,0.1 2823314,-0.08353955,0.00523720,-0.00169839,0.00285082,0.00154367,0.001 34314,0.00181659,-0.00026935,-0.00061034,0.00033248,0.00006937,0.00206 795,0.00408248,-0.00000343,-0.00000879,-0.00000743,0.00000446,-0.00001 624,-0.00000003,0.00041497,-0.00060210,-0.00006074,0.00011011,0.000045 85,-0.00004504,0.00001076,-0.00000015,-0.00000069,0.00000109,-0.000000 04,0.00000240,-0.00000060,0.00000092,-0.00000175,-0.00000128,0.0000027 1,-0.00000077,0.00001387,-0.00000972,0.00000541,0.21519623,0.00002358, -0.00002735,0.00000978,0.00028050,0.00006042,0.00024338,-0.00189205,-0 .00235427,-0.00173206,-0.00100884,-0.00044542,0.00216694,-0.00008125,0 .00008346,0.00003404,0.00000554,-0.00001567,0.00004253,-0.00010640,0.0 0000724,0.00003052,-0.00002444,-0.00002153,0.00002132,-0.00000257,-0.0 0000041,-0.00000306,-0.00005746,-0.00004087,-0.00003700,0.00009607,-0. 00002843,0.00002119,0.00053639,0.00038333,-0.00068211,-0.00119745,-0.0 0349974,-0.00010909,0.00011756,-0.00005528,0.00057698,-0.00000338,0.00 006444,0.00003890,-0.00016160,-0.00004963,0.00003593,-0.00001014,-0.00 000956,0.00002011,-0.00001591,-0.00000792,0.00000019,0.00000320,-0.000 00034,0.00000171,-0.00000350,0.00000551,-0.00000482,0.00000059,-0.0000 0161,-0.00000053,0.00000114,-0.00000084,-0.00000200,0.00000015,0.00000 021,0.00000084,-0.00000091,-0.00000049,-0.00000326,0.00000002,-0.00000 559,0.00001303,0.00548656,-0.00078940,0.00171923,0.12831534,-0.1331456 8,0.07194928,0.00720817,-0.00084026,0.00242011,0.00128526,0.00347310,0 .00250000,-0.00082766,-0.00053141,-0.00032607,0.00257516,0.00469657,0. 00047267,-0.00000051,-0.00000354,-0.00000253,0.00002766,-0.00000952,0. 00000140,-0.00034871,-0.00013220,0.00007004,-0.00000295,-0.00001343,-0 .00001556,0.00000505,0.00000979,0.00000763,0.00000129,0.00000053,-0.00 000120,0.00000052,0.00000048,-0.00000059,0.00000198,0.00000041,0.00000 297,-0.00000128,0.00000377,0.00000487,-0.14036316,0.13364941,-0.000097 76,0.00001300,0.00007250,0.00183824,-0.00094696,0.00001580,-0.00120547 ,-0.00180694,0.00274589,0.00120628,0.00037668,-0.00377970,0.00008260,0 .00002062,0.00008986,-0.00009696,0.00010479,-0.00008031,0.00007255,0.0 0005143,-0.00004973,-0.00025727,-0.00021802,0.00021506,0.00001482,-0.0 0001127,0.00001446,-0.00003133,-0.00001957,-0.00000292,-0.00001400,-0. 00013831,0.00010273,-0.00029247,0.00017641,-0.00027358,-0.00010524,-0. 00155386,0.00024813,-0.00027748,0.00021499,0.00030533,0.00007280,-0.00 001572,0.00010751,0.00021122,-0.00003548,-0.00008068,-0.00004053,-0.00 000806,0.00009044,-0.00008307,0.00005756,-0.00010544,-0.00001954,0.000 01358,-0.00001567,-0.00002317,0.00000722,-0.00000827,0.00001313,-0.000 00911,0.00001267,-0.00000796,0.00000293,0.00000141,0.00001343,-0.00000 759,0.00001285,-0.00001270,0.00000314,-0.00000027,0.00001594,-0.000012 20,-0.00002023,0.01142998,-0.00998016,0.01267491,-0.08450664,0.0725710 7,-0.10198963,-0.02127517,0.01602072,-0.00676097,0.00197282,0.00238838 ,-0.00442057,0.00090671,-0.00064926,-0.00076091,0.00269821,0.00127497, -0.00139426,-0.00000035,0.00000217,-0.00000018,0.00000075,0.00003103,0 .00000956,-0.00033938,0.00064853,-0.00047455,-0.00020912,-0.00013588,0 .00008222,-0.00000631,0.00000716,0.00000693,-0.00000197,0.00000188,-0. 00000256,0.00000105,-0.00000046,0.00000366,0.00000122,0.00000224,-0.00 000205,-0.00000926,0.00002587,-0.00000693,0.08944450,-0.07934401,0.103 64634,0.00000233,0.00000135,-0.00000200,-0.00067164,-0.00015899,0.0019 0749,0.00130790,-0.00297942,-0.00000926,0.00007209,-0.00006080,-0.0001 0840,0.00000104,-0.00001307,-0.00000694,0.00000346,-0.00000815,0.00000 486,0.00000607,-0.00000267,0.00001494,0.00000344,0.00000479,0.00000133 ,-0.00000023,-0.00000044,0.00000026,0.00000126,0.00000966,-0.00000722, -0.00000648,0.00001253,-0.00000456,-0.00001766,0.00000102,-0.00002180, -0.00010155,-0.00002902,-0.00009075,-0.00002265,-0.00000920,0.00001687 ,0.00000190,-0.00000209,0.00000249,0.00000768,-0.00001432,-0.00000885, 0.00000018,-0.00000278,0.00000191,0.00000258,-0.00000068,0.00000355,0. ,0.00000035,-0.00000023,-0.00000126,0.00000097,-0.00000045,0.00000048, -0.00000073,0.00000059,-0.00000030,0.00000005,-0.00000030,0.00000037,- 0.00000014,0.00000013,0.00000016,-0.00000022,-0.00000039,-0.00000005,- 0.00000052,0.00000109,-0.00116278,-0.00001708,0.00021929,-0.00230894,0 .00463126,-0.00071691,0.00694173,0.00606525,-0.02125327,-0.05573864,0. 00182085,0.03042911,0.00187952,-0.00901226,0.02411415,-0.00137023,0.00 428890,0.00186155,0.00000115,0.00000030,-0.00000018,-0.00000065,-0.000 01043,-0.00000600,0.00003019,-0.00003209,-0.00000035,0.00004074,0.0000 2936,-0.00002519,0.00000111,0.00000029,0.00000075,0.00000009,0.0000002 6,-0.00000023,0.00000014,0.00000011,0.00000009,0.00000020,0.00000022,0 .00000012,0.00000021,0.00000012,0.00000046,0.00030785,0.00020918,-0.00 098897,0.05070267,-0.00000131,0.00000062,0.00000108,0.00038738,0.00028 172,-0.00064591,-0.00272097,-0.00172361,-0.00179169,-0.00009278,-0.000 09003,0.00007089,0.00000145,0.00000144,0.00000269,-0.00000231,-0.00001 092,0.00000943,0.00000048,-0.00000580,0.00000957,-0.00001973,-0.000004 39,0.00001085,0.00000024,-0.00000097,0.00000015,-0.00000923,0.00000608 ,-0.00001120,0.00000243,-0.00000223,-0.00000464,0.00000427,-0.00001027 ,-0.00004701,-0.00005316,-0.00019435,-0.00003069,-0.00000407,-0.000017 96,0.00002312,-0.00001246,-0.00000973,-0.00000093,0.00000701,-0.000018 03,0.00001536,-0.00000262,-0.00000325,0.00000565,-0.00000397,0.0000016 3,-0.00000762,-0.00000037,0.00000077,-0.00000036,-0.00000024,0.0000005 4,0.00000037,0.,-0.00000058,0.00000011,-0.00000018,-0.00000010,0.00000 008,0.00000030,-0.00000006,0.00000036,-0.00000073,-0.00000015,-0.00000 005,0.00000003,-0.00000105,-0.00000062,0.00014911,-0.00092319,-0.00067 478,0.00495394,0.00182694,0.00207776,-0.00365513,-0.00033366,0.0169791 6,0.00216537,-0.06636938,0.08763845,0.00000657,0.00511839,-0.00942791, 0.00401205,0.00475536,0.00089957,0.00000029,0.00000035,0.00000060,0.00 000499,0.00001188,-0.00000861,-0.00002454,0.00002965,-0.00001347,0.000 00254,-0.00000954,0.00000376,-0.00000023,0.00000198,0.00000106,0.00000 019,0.00000034,-0.00000004,0.00000013,0.00000024,0.00000007,0.00000027 ,0.00000050,0.00000010,0.,0.00000182,-0.00000011,-0.00023457,-0.000095 61,0.00069533,-0.00274171,0.06036286,0.00000904,-0.00000006,-0.0000090 5,0.00044754,0.00018268,-0.00091818,-0.00068868,-0.00140684,0.00095666 ,0.00000593,0.00003703,-0.00017070,-0.00001603,-0.00001685,-0.00000431 ,0.00000838,-0.00002348,0.00002241,-0.00002907,-0.00001727,0.00000507, 0.00001228,0.00001872,-0.00002301,-0.00000340,0.00000199,-0.00000309,- 0.00000864,0.00000179,-0.00000326,0.00002633,0.00003633,-0.00002032,0. 00005021,0.00000989,-0.00001179,-0.00010358,-0.00004546,0.00004821,0.0 0001518,-0.00003023,-0.00000219,0.00000029,0.00000296,-0.00000713,-0.0 0002886,0.00000324,0.00003757,0.00000323,0.00000261,-0.00001353,0.0000 0812,-0.00000501,0.00000517,0.00000434,-0.00000266,0.00000371,0.000008 25,-0.00000338,0.00000439,-0.00000356,0.00000227,-0.00000398,0.0000020 5,-0.00000093,0.00000053,-0.00000352,0.00000214,-0.00000327,0.00000204 ,-0.00000110,0.00000108,-0.00000438,0.00000221,0.00000032,-0.00029254, -0.00037324,0.00039789,-0.00153674,0.00255485,0.00081799,0.00512579,0. 00197644,-0.00942800,0.02942468,0.08815519,-0.31775304,-0.00038734,0.0 0455630,-0.01011837,0.00263107,0.00046131,0.00203344,-0.00000152,-0.00 000026,-0.00000038,0.00001102,0.00002299,-0.00000537,0.00000342,-0.000 03944,0.00002596,-0.00000855,-0.00001537,0.00001334,-0.00000075,0.0000 0022,-0.00000154,0.00000032,-0.00000023,0.00000108,-0.00000017,0.00000 022,-0.00000072,-0.00000037,0.00000021,0.00000020,0.00000208,-0.000002 38,0.00000066,0.00021401,0.00000834,-0.00031470,-0.03403833,-0.0948565 7,0.33404806,0.00000506,0.00000146,-0.00000580,0.00015993,-0.00204662, -0.00131465,-0.00139657,0.00096669,-0.00026238,-0.00001999,-0.00004413 ,-0.00000027,-0.00000434,-0.00001426,0.00000275,0.00001558,-0.00002170 ,0.00002714,-0.00000216,-0.00002248,0.00001353,-0.00000208,0.00000619, -0.00001098,-0.00000224,0.00000106,-0.00000223,-0.00000792,-0.00000151 ,0.00000238,-0.00001390,0.00004862,-0.00004675,0.00001757,0.00007111,- 0.00008216,0.00028360,-0.00003384,0.00026140,-0.00000076,-0.00000768,- 0.00001932,0.00000151,-0.00000566,0.00000976,-0.00000248,0.00000666,0. 00002315,0.00000031,0.00000107,-0.00000903,0.00000493,-0.00000089,-0.0 0000012,0.00000290,-0.00000160,0.00000252,0.00000568,-0.00000230,0.000 00353,-0.00000251,0.00000134,-0.00000300,0.00000144,-0.00000071,0.0000 0043,-0.00000237,0.00000147,-0.00000205,0.00000088,-0.00000069,0.00000 080,-0.00000295,0.00000106,-0.00000016,0.00165220,0.00135917,0.0014026 6,-0.00028103,-0.00062742,0.00038824,0.00033397,0.00235403,0.00423031, -0.01290820,0.01260898,-0.01124990,-0.20615741,0.12793385,-0.07999283, 0.00379863,-0.00107558,0.00302034,-0.00000009,-0.00000073,0.00000234,- 0.00001056,0.00000722,-0.00002325,-0.00000098,-0.00005587,-0.00000348, 0.00000007,0.00000314,0.00000910,-0.00000094,0.00000024,-0.00000122,0. 00000036,0.00000003,0.00000078,-0.00000004,0.00000025,-0.00000050,-0.0 0000014,0.00000023,0.00000027,0.00000120,-0.00000064,0.00000029,-0.000 02675,-0.00002384,-0.00007253,0.00009338,-0.00210844,-0.00083882,0.214 45484,-0.00001059,-0.00000265,0.00001198,-0.00217022,-0.00238517,-0.00 177314,0.00041773,-0.00014784,0.00009972,-0.00003418,-0.00018821,0.000 19337,-0.00001235,0.00000282,-0.00000479,-0.00000067,-0.00000548,0.000 01340,0.00002266,-0.00000293,0.00002134,-0.00002289,-0.00001337,0.0000 0565,0.00000008,-0.00000104,0.00000047,-0.00000185,0.00000554,-0.00000 787,-0.00002822,0.00000743,-0.00002306,-0.00001438,-0.00002252,-0.0000 4361,0.00044613,0.00023770,-0.00028213,0.00006046,-0.00001794,0.000077 48,-0.00002965,-0.00001285,0.00002879,-0.00000906,-0.00001705,-0.00001 598,-0.00000258,-0.00000582,0.00001691,-0.00001094,0.00000661,-0.00000 474,-0.00000037,0.00000090,-0.00000042,-0.00000102,0.00000056,0.000000 70,0.00000045,-0.00000103,0.00000070,-0.00000055,-0.00000006,0.0000000 8,0.00000055,-0.00000014,0.00000022,-0.00000062,-0.00000039,0.00000021 ,-0.00000003,-0.00000103,-0.00000157,0.00100300,0.00335625,0.00285718, -0.00077628,-0.00056609,-0.00033802,0.00263981,0.00550346,0.00056796,0 .00374386,-0.00117297,0.00293412,0.12740389,-0.13098200,0.07052879,0.0 0856410,-0.00174301,0.00210917,0.00000222,-0.00000115,0.00000122,-0.00 000847,-0.00001456,-0.00001873,0.00003024,-0.00003931,-0.00006655,-0.0 0002657,0.00001018,0.00003052,0.00000117,0.00000255,0.00000169,0.00000 018,0.00000060,-0.00000006,0.00000023,0.00000024,0.00000021,0.00000022 ,0.00000056,-0.00000003,-0.00000012,0.00000249,-0.00000027,-0.00002245 ,-0.00009702,-0.00001806,-0.00195632,-0.00261874,-0.00120120,-0.139241 77,0.13091224,0.00002484,0.00000382,-0.00002347,-0.00103035,-0.0019321 2,0.00258256,0.00122819,-0.00075660,0.00027771,-0.00010449,0.00034471, -0.00066859,-0.00000962,-0.00004218,-0.00000751,0.00004037,-0.00002611 ,0.00003279,-0.00002075,-0.00002661,0.00000492,0.00003928,0.00001662,- 0.00001579,-0.00000141,0.00000063,-0.00000151,-0.00001469,-0.00001210, 0.00001218,-0.00000540,0.00006455,-0.00006104,0.00001844,0.00017086,0. 00001257,-0.00099122,0.00043618,0.00079099,-0.00010392,-0.00004308,0.0 0000987,0.00003628,-0.00000468,-0.00000873,-0.00001230,0.00000483,0.00 004596,0.00000404,0.00000551,-0.00003574,0.00002129,-0.00000585,0.0000 1063,0.00000198,-0.00000111,0.00000150,0.00000645,-0.00000149,0.000001 54,-0.00000320,0.00000158,-0.00000260,0.00000144,-0.00000069,-0.000000 27,-0.00000218,0.00000125,-0.00000158,0.00000137,-0.00000046,-0.000000 29,-0.00000253,0.00000108,0.00000243,0.00232177,0.00230478,-0.00505553 ,0.00079719,-0.00060616,-0.00073714,0.00343528,0.00105758,-0.00099407, 0.01307738,-0.01088246,0.01146814,-0.07869616,0.06977854,-0.10098596,- 0.02311397,0.01691897,-0.00640229,-0.00000142,-0.00000073,0.00000276,- 0.00002332,0.00000386,-0.00001480,-0.00017833,-0.00003684,0.00004541,0 .00003243,0.00004488,-0.00002451,-0.00000152,-0.00000087,-0.00000272,0 .00000052,0.,0.00000050,-0.00000025,0.00000038,-0.00000056,-0.00000015 ,0.00000019,0.00000010,0.00000223,-0.00000328,0.00000111,-0.00007435,- 0.00001477,0.00004492,-0.00126858,-0.00095245,0.00038025,0.08457772,-0 .07571477,0.09941494,-0.00002199,-0.00000660,0.00005028,-0.00207535,-0 .00027832,-0.00286595,0.00004838,-0.00001030,-0.00003278,0.00086823,-0 .00012845,-0.00026534,-0.02767605,0.01307915,-0.01258857,-0.00200539,- 0.00163799,0.00426120,-0.00080819,-0.00008641,-0.00052990,-0.00009154, -0.00022029,0.00004499,0.00000798,-0.00000359,0.00000606,-0.00127371,- 0.00052601,-0.00085710,0.00181316,0.00144393,-0.00084165,-0.20131364,0 .11965687,-0.05087864,-0.00043368,0.00224730,0.00084730,0.00000962,-0. 00013694,0.00000089,0.00006583,0.00014245,0.00009145,0.00020233,0.0001 3820,0.00001412,-0.00003999,0.00000718,0.00003825,0.00001665,0.0000344 9,-0.00011935,-0.00000969,0.00000528,-0.00000828,-0.00002305,0.0000046 5,-0.00000889,0.00000798,-0.00000521,0.00000620,-0.00000262,0.00000184 ,-0.00000136,0.00000800,-0.00000523,0.00000981,-0.00000541,0.00000402, -0.00000458,0.00001074,-0.00000583,0.00000536,0.00011859,0.00023899,0. 00003059,-0.00009314,-0.00000467,0.00000597,-0.00006116,0.00006506,-0. 00002024,0.00005322,-0.00005920,-0.00002854,-0.00010837,0.00007861,0.0 0017659,0.00046192,-0.00001151,0.00021759,-0.00007520,-0.00055643,-0.0 0004610,-0.00023927,-0.00026156,0.00056781,-0.00014474,0.00013343,0.00 008463,0.00005450,-0.00053828,-0.00010766,-0.00000004,0.00000345,0.000 00112,-0.00000008,0.00000070,-0.00000336,0.00000045,-0.00000072,0.0000 0147,0.00000151,-0.00000209,0.00000039,-0.00000684,0.00000408,-0.00000 042,-0.00000251,-0.00001716,-0.00000540,-0.00001188,-0.00001279,-0.000 00594,0.00001853,0.00002442,-0.00000805,0.22640710,-0.00014919,-0.0000 3771,0.00008292,-0.00058424,0.00043953,0.00213943,-0.00012667,0.000043 93,0.00005211,0.00248719,-0.00672292,-0.00380385,-0.02086276,0.0119019 8,-0.00884967,-0.00264360,-0.00124941,0.00210502,0.00015125,0.00030947 ,-0.00019080,-0.00038197,-0.00022083,0.00007756,0.00000801,-0.00000479 ,0.00000783,-0.00139915,-0.00007837,-0.00083345,-0.00001409,0.00073623 ,-0.00024078,0.12766142,-0.15261668,0.04717926,0.01749837,-0.01086873, 0.00962535,0.00033156,0.00032701,0.00019663,-0.00023965,0.00013901,-0. 00010930,0.00044301,-0.00017865,0.00018616,-0.00004348,0.00000912,0.00 015467,-0.00009645,0.00007012,-0.00023324,-0.00001035,0.00000636,-0.00 000703,-0.00001218,-0.00000964,0.00000829,0.00000741,-0.00000326,0.000 00235,-0.00000243,0.00000161,0.00000485,0.00000547,-0.00000318,0.00000 652,-0.00000904,0.00000203,0.00000307,0.00000855,-0.00000497,-0.000023 36,-0.00053782,0.00076747,0.00092033,0.00028810,0.00012425,-0.00018842 ,0.00005731,-0.00014105,0.00012653,-0.00011722,0.00004459,0.00001391,- 0.00022707,0.00012179,-0.00006436,0.00180445,-0.00024052,-0.00150617,- 0.00009187,-0.00045875,-0.00013058,0.00010713,-0.00002199,-0.00013618, 0.00002852,0.00102838,-0.00086180,-0.00084162,-0.00061043,-0.00024246, -0.00001473,0.00001995,0.00000436,-0.00000208,0.00000062,-0.00000039,0 .00000065,-0.00000100,0.00000235,0.00000017,0.00000020,-0.00000173,-0. 00001240,0.00002127,-0.00000815,-0.00013070,-0.00003027,0.00019546,-0. 00002150,0.00002630,0.00001557,-0.00000174,0.00000868,-0.00003749,-0.1 2878921,0.16210672,0.00006635,-0.00002207,-0.00001119,-0.00293298,0.00 074626,-0.00076800,-0.00031701,0.00010625,0.00018115,0.00248076,-0.005 94675,-0.00144392,0.00179368,-0.00096177,0.00017442,-0.00166138,-0.000 46697,0.00011686,0.00012770,-0.00045144,0.00016587,0.00014654,0.000311 50,0.00007038,0.00000298,-0.00000181,0.00000154,0.00035805,0.00032172, -0.00024446,0.00032473,0.00001403,0.00024366,-0.05606241,0.04684597,-0 .07049564,0.01473329,-0.01025439,0.00595163,-0.00009634,0.00061356,0.0 0028661,0.00004554,0.00010226,-0.00008820,-0.00032350,0.00006884,-0.00 007758,-0.00000034,-0.00002364,-0.00009641,-0.00004648,-0.00001898,0.0 0017086,-0.00000336,0.00000182,-0.00000290,-0.00000246,0.00000788,-0.0 0001607,-0.00000351,0.00000060,0.00000837,-0.00000260,0.00000026,-0.00 000347,0.00000449,-0.00000248,0.00000329,-0.00000083,0.00000206,0.0000 0106,0.00000893,-0.00000145,-0.00000447,-0.00009850,0.00007301,0.00096 025,0.00003022,0.00013668,-0.00012486,0.00024736,-0.00019190,0.0000305 4,-0.00019038,0.00000887,0.00003150,-0.00021724,0.00032618,0.00004846, 0.00268756,-0.00142665,-0.00277192,-0.00004972,0.00004192,0.00006134,0 .00000732,0.00009316,0.00024646,0.00020418,-0.00012521,-0.00067819,-0. 00028859,-0.00030680,0.00021644,0.00000102,-0.00000145,0.00000281,0.00 000120,0.00000098,0.00000003,-0.00000062,0.00000089,-0.00000026,0.0000 0028,-0.00000051,-0.00000039,-0.00000063,0.00000047,-0.00000780,-0.000 08051,-0.00003248,0.00016750,-0.00003621,0.00001932,0.00002838,-0.0000 0169,0.00000593,-0.00005406,0.06204630,-0.04657036,0.07230776,-0.00031 242,-0.00009051,0.00019287,0.00005892,-0.00026949,-0.00094675,0.000121 24,-0.00002102,-0.00008734,0.00035756,-0.00088541,0.00012284,-0.012438 63,-0.02010774,0.03269831,0.00366463,0.00018618,0.00069041,-0.00224888 ,-0.00197754,-0.00096105,-0.00021399,-0.00058602,0.00033631,-0.0000100 4,0.00000413,-0.00000741,-0.00032618,-0.00095558,0.00118838,-0.0027111 0,0.00350465,-0.00206966,-0.05241394,-0.00489134,0.02477294,-0.0003515 9,0.00094945,0.00319380,0.00018943,-0.00040810,-0.00086578,-0.00016431 ,0.00000826,0.00008358,0.00003956,-0.00088436,-0.00022278,-0.00011949, 0.00001550,0.00006090,0.00012923,-0.00007793,-0.00036832,0.00001283,-0 .00000680,0.00001343,0.00007396,-0.00002020,0.00007302,-0.00001508,0.0 0001083,-0.00004095,0.00001403,-0.00000746,0.00001398,-0.00002452,0.00 001657,-0.00001696,-0.00000191,-0.00000852,0.00000827,-0.00003178,0.00 001169,-0.00002885,0.00080849,-0.00001173,0.00024815,-0.00010550,-0.00 003639,-0.00006055,-0.00008557,0.00001117,0.00000015,0.00007726,-0.000 03745,-0.00002128,0.00002899,0.00000512,0.00008594,-0.00073461,0.00019 343,0.00055081,0.00005641,0.00004666,-0.00008598,-0.00000101,-0.000214 68,0.00010884,0.00008165,0.00057976,0.00017533,-0.00006127,0.00004655, -0.00007720,-0.00000738,0.00001964,0.00000228,0.00000004,-0.00000135,0 .00000894,0.00000001,0.00000107,-0.00000172,-0.00000376,0.00000456,-0. 00000201,0.00000320,0.00001571,0.00000384,0.00002030,0.00000396,0.0000 2501,0.00000544,-0.00000541,-0.00001136,-0.00000536,0.00000039,0.00001 231,0.00629414,0.00640994,-0.02293093,0.06032818,0.00014109,-0.0001578 3,-0.00002743,-0.00049715,0.00020002,0.00088847,0.00021969,-0.00004026 ,-0.00022994,-0.00127381,0.00189611,0.00176463,-0.00812261,-0.01271137 ,0.02063041,0.00236091,0.00086321,-0.00001045,-0.00104430,-0.00122050, -0.00022120,0.00031677,-0.00102758,0.00076423,-0.00003039,0.00001831,- 0.00002805,0.00020655,-0.00054805,0.00039450,-0.00262761,0.00216258,-0 .00115778,-0.00812858,-0.07082184,0.07507771,0.00297232,0.00664882,-0. 02686430,0.00053052,0.00115815,0.00038290,0.00022303,-0.00002507,0.000 04561,-0.00238258,-0.00117392,-0.00068546,-0.00005198,0.00002205,-0.00 020387,0.00008086,-0.00025435,0.00036258,0.00004047,-0.00002600,0.0000 3471,0.00012674,-0.00002649,0.00007266,-0.00005543,0.00002900,-0.00004 185,0.00001867,-0.00001140,0.00000322,-0.00004025,0.00002672,-0.000041 77,0.00002325,-0.00001385,0.00001665,-0.00005408,0.00003524,-0.0000221 0,0.00000926,-0.00449391,-0.00191639,-0.00023849,0.00048099,-0.0007531 2,0.00003176,0.00038578,0.00015416,0.00015223,-0.00004179,-0.00023822, -0.00007038,0.00008610,0.00020475,0.00110951,-0.00014987,-0.00085087,- 0.00002293,0.00001347,-0.00005219,0.00014522,0.00012523,-0.00003167,0. 00059886,-0.00059274,-0.00029084,-0.00010253,-0.00001432,0.00006218,0. 00002430,-0.00001149,-0.00000311,0.00000694,-0.00000094,0.00001271,-0. 00000378,0.00000479,-0.00000888,-0.00000720,0.00000428,-0.00000217,0.0 0003372,-0.00003175,-0.00000198,-0.00007576,-0.00016278,-0.00008392,-0 .00000238,0.00000119,-0.00000510,-0.00002449,0.00001324,-0.00005139,-0 .00397459,-0.00495528,0.01685907,0.01945050,0.08421278,-0.00005137,0.0 0003440,0.00027487,-0.00036684,0.00001880,0.00012664,0.00025831,-0.000 04171,-0.00021943,-0.00037090,0.00070471,0.00222619,0.00068648,0.00175 933,0.00079421,-0.00135512,-0.00111554,0.00070550,-0.00024960,-0.00051 150,0.00037965,0.00063468,0.00114561,0.00035603,-0.00002473,0.00001399 ,-0.00002143,0.00022229,0.00035477,0.00032732,-0.00061901,-0.00076557, 0.00018588,0.03473648,0.07978821,-0.29554318,0.00044056,0.00465672,-0. 01952701,0.00061054,0.00061798,-0.00001461,0.00000342,-0.00012117,-0.0 0001510,-0.00055259,0.00075766,0.00013346,-0.00003162,-0.00005600,-0.0 0029402,0.00007649,-0.00004454,0.00020662,0.00003220,-0.00001964,0.000 02804,0.00008927,-0.00002517,0.00004252,-0.00004113,0.00002119,-0.0000 4012,0.00001944,-0.00001038,0.00000431,-0.00003526,0.00002128,-0.00003 060,0.00001697,-0.00000935,0.00001088,-0.00004343,0.00002608,-0.000012 93,0.00041753,-0.00349870,-0.00089960,-0.00055054,0.00022746,-0.000422 05,-0.00009715,0.00028879,0.00003149,0.00016951,-0.00008300,-0.0001366 4,-0.00001275,0.00009411,0.00016415,0.00062754,-0.00014617,-0.00016632 ,0.00003075,-0.00009389,-0.00009881,-0.00005081,-0.00002038,0.00000387 ,0.00053373,-0.00080893,-0.00023375,-0.00002862,-0.00002252,-0.0000668 1,0.00000849,0.00001294,0.00000679,0.00000613,0.00000074,0.00001081,-0 .00000218,0.00000318,-0.00000616,-0.00000544,0.00000423,-0.00000164,0. 00002488,-0.00001859,-0.00000128,-0.00001105,-0.00008071,-0.00004359,0 .00000180,-0.00000610,-0.00001323,-0.00001691,0.00001920,-0.00003354,0 .00071600,0.00087745,-0.00458989,-0.03584942,-0.08403035,0.31631632,0. 00000669,0.00002315,0.00000895,0.00000074,0.00004802,-0.00002291,0.000 04109,-0.00001089,-0.00003708,-0.00052463,-0.00136612,-0.00040662,0.00 001785,0.00003552,0.00003547,-0.00003661,0.00001145,-0.00002368,0.0000 6258,0.00001332,0.00001510,0.00022495,-0.00045374,0.00001829,-0.000002 16,-0.00000186,-0.00000180,0.00001273,0.00002515,-0.00001958,-0.000030 22,-0.00005482,0.00003278,-0.00007913,0.00021801,-0.00016238,-0.000444 91,-0.00028621,0.00052441,0.00197796,-0.00001496,0.00082651,-0.2298144 2,0.12476715,-0.03630000,-0.00009131,0.00037673,-0.00033426,0.00005727 ,0.00004450,0.00000294,-0.00004334,-0.00011249,0.00018616,0.00000213,0 .00000156,0.00000025,-0.00001498,-0.00000578,-0.00002259,-0.00000015,- 0.00000163,0.00000841,-0.00000248,0.00000058,-0.00000380,0.00000393,-0 .00000094,0.00000239,0.00000204,-0.00000286,-0.00000487,-0.00000250,-0 .00001414,0.00001564,-0.00004785,0.00016416,0.00008264,-0.00003835,-0. 00002737,-0.00000321,-0.00003881,0.00001878,0.00005816,-0.00000303,0.0 0001226,-0.00002442,-0.00000008,0.00000374,-0.00002949,0.00002752,-0.0 0005166,0.00005562,0.00000349,0.00000171,-0.00000006,-0.00000078,-0.00 000440,0.00000239,-0.00001876,0.00001878,-0.00038570,0.00076728,-0.000 84167,-0.00011167,0.00001657,0.00000187,0.00001444,0.00000128,0.000001 90,-0.00000151,0.00000006,0.00000085,-0.00000022,0.00000217,0.00000203 ,0.00000078,0.00001879,0.00001193,-0.00000652,-0.00001366,-0.00003886, 0.00003412,-0.00000100,0.00000041,-0.00000396,-0.00000277,-0.00000113, -0.00000533,0.00004731,0.00009178,0.00005636,0.00001391,-0.00000829,0. 00000336,0.24589784,0.00006441,-0.00001584,0.00008470,-0.00030727,-0.0 0008544,0.00036559,-0.00000555,0.00001581,-0.00001578,-0.00077581,0.00 222083,0.00039418,-0.00005527,-0.00000591,0.00001153,-0.00004810,0.000 02107,-0.00001282,0.00001523,0.00001545,-0.00001698,-0.00039693,0.0001 9960,0.00021420,-0.00000578,0.00000153,-0.00000434,-0.00002962,-0.0000 0548,-0.00000369,-0.00001066,-0.00002981,0.00001238,-0.00007557,0.0001 5674,-0.00005057,0.00310448,-0.00033993,0.00085010,0.02141238,-0.01735 342,0.00296182,0.12230742,-0.13044192,0.02612895,-0.00009267,-0.000050 82,0.00182762,-0.00019446,0.00012222,0.00004190,-0.00000452,0.00022715 ,-0.00048345,0.00000742,-0.00000386,0.00000880,0.00004374,-0.00003831, 0.00002727,-0.00001605,0.00001468,-0.00002554,0.00001332,-0.00000620,0 .00000841,-0.00001351,0.00000856,-0.00000572,-0.00000192,-0.00000236,0 .00000942,-0.00001183,0.00000137,-0.00002634,-0.00029005,-0.00002286,0 .00007698,0.00001180,-0.00009787,-0.00002775,-0.00000219,-0.00001143,0 .00017349,-0.00006954,0.00004158,-0.00000983,-0.00005015,0.00005037,-0 .00010514,0.00043581,-0.00011781,-0.00028477,-0.00000085,-0.00000143,0 .00000046,0.00000234,0.00000028,-0.00000161,-0.00022099,-0.00026893,-0 .00093559,-0.00059366,-0.00343457,-0.00400367,-0.00004674,-0.00000381, -0.00002574,-0.00000079,-0.00000022,0.00000451,-0.00000047,0.00000037, -0.00000080,-0.00000064,0.00000316,-0.00000125,-0.00000398,0.00001506, -0.00000420,-0.00011961,-0.00005219,0.00009408,-0.00000994,0.00000734, -0.00000242,-0.00000121,0.00000505,-0.00001586,-0.00003201,0.00022753, 0.00009854,0.00002593,0.00000591,0.00002401,-0.13556706,0.14226978,0.0 0000444,0.00006341,-0.00002790,-0.00005157,-0.00018304,0.00015418,0.00 004603,-0.00002762,-0.00001114,-0.00045941,0.00039069,-0.00041292,-0.0 0003757,0.00000346,-0.00002510,-0.00000783,-0.00000275,0.00000660,-0.0 0000590,-0.00000016,-0.00001264,-0.00016223,0.00005619,0.00028161,0.00 000904,-0.00000497,0.00000681,-0.00001403,-0.00000836,0.00000365,0.000 00281,0.00001654,-0.00000149,0.00009963,0.00010821,-0.00001241,0.00046 697,0.00053614,0.00078490,0.01716806,-0.01210441,0.00168333,-0.0375679 1,0.02747429,-0.05674009,0.00146780,-0.00055598,0.00188493,-0.00009232 ,-0.00001283,0.00020001,-0.00001753,0.00028064,-0.00041051,-0.00001065 ,0.00000502,-0.00000565,-0.00001545,-0.00003401,0.00002764,0.00000947, 0.00000462,-0.00000840,0.00000310,-0.00000144,0.00000985,0.00000069,-0 .00000088,0.00000780,-0.00001131,0.00000601,0.00000557,0.00001296,0.00 000433,-0.00002032,-0.00016554,-0.00002891,-0.00008465,-0.00001380,-0. 00002660,0.00009093,-0.00010019,0.00005841,-0.00008589,0.00007131,-0.0 0004905,0.00000392,-0.00004038,0.00000908,0.00017280,0.00016513,0.0001 1019,-0.00019795,-0.00000152,-0.00000144,0.00000092,-0.00000016,-0.000 00135,-0.00000130,-0.00035137,-0.00047139,-0.00031568,-0.00036820,-0.0 0350160,-0.00218945,-0.00004768,-0.00002849,-0.00002623,-0.00000264,-0 .00000086,-0.00000096,0.00000090,-0.00000152,0.00000227,0.00000112,-0. 00000123,0.00000032,-0.00003455,0.00000458,-0.00001816,0.00004036,0.00 004457,0.00003501,0.00000249,0.00000212,0.00000217,-0.00000493,-0.0000 1279,-0.00000386,-0.00000252,0.00009561,0.00003129,0.00001703,-0.00002 086,-0.00000188,0.04052184,-0.02464096,0.05821780,0.00018571,0.0000740 2,-0.00017179,0.00006243,-0.00004573,-0.00000862,-0.00006842,0.0000165 8,0.00006154,0.00008827,-0.00118552,-0.00029336,-0.00003013,-0.0000246 8,-0.00002675,0.00004034,-0.00002887,0.00002843,-0.00005195,-0.0000174 8,-0.00001344,-0.00016862,0.00035428,-0.00045194,0.00000361,0.00000129 ,0.00000177,0.00000450,-0.00001713,0.00001787,0.00004507,0.00006672,-0 .00004426,0.00009961,0.00023362,0.00012661,0.00006503,0.00104940,0.000 26499,0.00133957,0.00198397,-0.00047526,-0.22802215,-0.12068232,0.0398 2207,0.00038658,-0.00005214,0.00070073,0.00007511,-0.00000015,-0.00014 107,0.00004391,-0.00010569,0.00005653,-0.00000414,-0.00000013,-0.00000 371,-0.00001217,0.00000350,-0.00002176,0.00000067,0.00000146,0.0000010 9,-0.00000036,0.00000156,-0.00000440,0.00000110,-0.00000235,0.00000349 ,-0.00000091,0.00000690,-0.00000604,0.00000705,0.00000246,0.00001564,- 0.00001007,0.00005087,-0.00007006,0.00002194,-0.00004743,0.00000704,0. 00007995,-0.00001780,-0.00009452,-0.00000803,-0.00000332,0.00002449,0. 00002270,-0.00001707,0.00001390,-0.00010745,0.00005656,0.00003128,-0.0 0000309,-0.00000077,0.00000011,0.00000034,0.00000655,0.00000101,0.0000 6724,0.00004739,0.00032606,0.00056117,-0.00026692,-0.00037558,-0.00000 266,0.00002313,-0.00000540,0.00000022,-0.00000209,-0.00000042,-0.00000 085,-0.00000081,-0.00000072,-0.00000087,-0.00000271,0.00000074,-0.0000 0332,-0.00001606,0.00000747,0.00005481,0.00002513,-0.00003182,0.000001 19,-0.00000292,0.00000579,0.00000246,-0.00000480,0.00000677,0.00000051 ,-0.00002717,-0.00001242,0.00001013,-0.00001775,-0.00002767,-0.0192960 0,-0.01526980,0.00554778,0.24304686,0.00004815,0.00008859,-0.00021584, 0.00013508,-0.00004852,-0.00000085,-0.00011765,0.00003265,0.00009615,- 0.00004738,0.00116689,0.00012092,-0.00025809,-0.00071943,-0.00034448,0 .00018440,-0.00008676,0.00010480,-0.00031166,-0.00005032,-0.00008833,0 .00003999,0.00062340,-0.00055261,0.00001496,-0.00000780,0.00001249,-0. 00011165,-0.00015915,0.00011683,0.00016339,0.00025611,-0.00024575,-0.0 0125972,0.00004558,0.00075277,0.00248467,-0.00394046,-0.00345341,-0.02 099917,-0.01517056,0.00407449,-0.11980057,-0.12772059,0.02750568,-0.00 031781,0.00003089,0.00142038,0.00021761,0.00000064,-0.00011342,-0.0001 8573,-0.00020023,0.00026802,-0.00002025,0.00001211,-0.00001887,-0.0000 6281,0.00002032,-0.00009877,0.00001876,-0.00000672,0.00003320,-0.00001 847,0.00000676,-0.00001462,0.00002806,-0.00001617,0.00002090,-0.000007 38,0.00000777,-0.00001009,0.00003223,-0.00001269,0.00002203,0.00012065 ,0.00005358,-0.00073022,0.00015682,-0.00004343,0.00000804,0.00013310,- 0.00005170,-0.00002570,-0.00007295,0.00002644,0.00006463,0.00006154,-0 .00000943,-0.00007552,-0.00024449,0.00015297,0.00003463,-0.00002196,-0 .00000034,0.00001038,0.00000138,0.00001240,0.00000044,-0.00004520,-0.0 0017687,0.00011180,0.00021613,0.00075426,0.00076570,0.00000030,0.00000 235,0.00000180,-0.00000175,0.00000031,-0.00000435,0.00000008,-0.000000 84,0.00000243,0.00000317,-0.00000307,0.00000094,-0.00000173,-0.0000017 1,-0.00000305,-0.00002480,-0.00001442,-0.00000161,-0.00000617,-0.00000 416,0.00000568,0.00000372,-0.00001376,0.00002254,0.00000022,-0.0000067 4,0.00003425,-0.00003157,0.00002550,-0.00001564,0.01485773,0.01186994, -0.00416772,0.13199958,0.13847610,-0.00000510,-0.00006030,-0.00013807, -0.00014475,-0.00000679,0.00011180,0.00005581,-0.00001322,-0.00003760, 0.00008165,-0.00005431,0.00002744,-0.00012715,-0.00051149,-0.00020279, 0.00011854,-0.00004760,0.00007130,-0.00021062,-0.00002782,-0.00003182, 0.00014722,0.00036124,-0.00028128,0.00002184,-0.00001302,0.00001954,-0 .00005874,-0.00010257,0.00007440,0.00008159,0.00014348,-0.00015950,-0. 00092913,-0.00015590,0.00052632,0.00087299,-0.00309139,-0.00292972,-0. 01747574,-0.01159650,0.00146739,0.04148401,0.02876259,-0.05649310,-0.0 0116068,-0.00087950,0.00071729,0.00014807,-0.00003932,0.00008829,-0.00 016263,-0.00008771,0.00016926,-0.00002906,0.00001867,-0.00002696,-0.00 009118,0.00003090,-0.00008649,0.00003144,-0.00001614,0.00004170,-0.000 02220,0.00000813,-0.00001320,0.00003361,-0.00002054,0.00002744,-0.0000 1135,0.00001096,-0.00001403,0.00004057,-0.00001796,0.00002542,0.000295 87,0.00047350,-0.00034734,-0.00010957,0.00025091,0.00017977,-0.0000772 1,0.00000111,0.00015195,-0.00003816,0.00000256,-0.00001857,0.00002334, -0.00003910,0.,0.00037360,-0.00012348,0.00011121,-0.00001204,-0.000003 12,0.00000516,0.00000702,-0.00001054,-0.00000528,0.00002477,-0.0000347 4,0.00024588,0.00029385,0.00080304,0.00058817,0.00002331,-0.00000755,0 .00000942,-0.00000129,0.00000167,-0.00000966,0.00000128,-0.00000170,0. 00000442,0.00000436,-0.00000375,0.00000130,-0.00001221,0.00000093,0.00 000123,-0.00002335,-0.00002129,-0.00004448,0.00000348,0.00000731,-0.00 000091,-0.00000257,0.00000478,0.00000063,0.00001709,-0.00001670,0.0000 0572,-0.00004686,0.00005084,0.00003347,-0.00491913,-0.00362794,0.00009 345,-0.04459369,-0.02670644,0.05971932,-0.00017452,0.00002482,-0.00015 277,-0.00035119,0.00009476,0.00025793,0.00010233,-0.00000868,-0.000084 50,-0.00025862,-0.00045025,0.00022631,-0.00000216,0.00004890,0.0000091 2,-0.00000584,-0.00000051,0.00000123,0.00001401,0.00000875,0.00001785, 0.00019207,0.00014788,-0.00032843,0.00000353,-0.00000334,0.00000408,0. 00000270,0.00000344,-0.00001296,-0.00001745,-0.00002959,0.00000807,0.0 0003046,-0.00007230,0.00006431,0.00001260,0.00016504,-0.00078887,-0.00 108968,0.00037382,0.00045376,-0.04867691,0.00170151,-0.00380368,0.0007 7028,0.00024413,0.00002927,0.00027568,-0.00008252,-0.00004357,-0.00018 672,-0.00030540,0.00036482,-0.00000605,0.00000531,-0.00000787,-0.00006 047,0.00000183,-0.00006128,0.00001239,-0.00000834,0.00002654,-0.000014 46,0.00000954,-0.00001040,0.00001532,-0.00000826,0.00000458,0.00000083 ,0.00000025,-0.00000695,0.00000864,-0.00000636,0.00001753,-0.00006760, -0.00065213,-0.00017137,-0.00032989,0.00005609,0.00017638,-0.00014288, -0.00000792,0.00023213,0.00000215,-0.00002341,-0.00004092,-0.00005943, -0.00001295,-0.00007832,0.00051605,-0.00043799,-0.00008359,0.00000205, -0.00000092,-0.00000041,0.00000416,-0.00001285,-0.00000159,0.00015924, 0.00022858,0.00015365,0.00013457,-0.00028948,0.00027892,0.00001552,0.0 0005850,0.00001671,0.00000050,0.00000075,-0.00000207,0.00000001,-0.000 00012,0.00000047,0.00000168,-0.00000003,0.00000097,0.00001194,0.000002 47,0.00000549,-0.00005151,-0.00001996,-0.00004350,-0.00000060,0.000010 43,-0.00000530,-0.00000047,0.00002632,-0.00001409,0.00000684,0.0000001 1,-0.00001420,-0.00000126,0.00003419,0.00002729,0.00134174,0.00688094, -0.02607178,0.00147308,-0.00695276,0.02607911,0.04638735,0.00048631,-0 .00010936,-0.00033341,0.00000462,0.00002630,0.00003983,0.00025003,-0.0 0009705,-0.00015247,-0.00005329,0.00004223,0.00030650,0.00002845,0.000 08104,0.00009629,-0.00001776,0.00001125,-0.00000356,0.00004751,0.00000 322,0.00003201,-0.00059266,0.00018647,-0.00032950,-0.00002725,0.000017 07,-0.00002405,0.00001797,0.00002108,-0.00002196,-0.00005338,-0.000036 56,0.00002403,0.00027449,0.00001668,-0.00001989,0.00003068,0.00110629, 0.00000290,-0.00015222,0.00676177,-0.02768351,0.00201183,-0.07037507,0 .07721308,-0.00070703,-0.00427013,-0.00129636,-0.00030128,0.00034294,- 0.00063007,0.00043708,0.00029213,-0.00030164,0.00003646,-0.00002416,0. 00003664,0.00020057,-0.00002238,0.00011265,-0.00006584,0.00002753,-0.0 0008555,0.00004380,-0.00002723,0.00001786,-0.00005786,0.00003139,-0.00 003013,0.00000829,-0.00000524,0.00001670,-0.00004682,0.00002610,-0.000 04253,-0.00081428,-0.00100139,-0.00007050,-0.00035748,-0.00025190,0.00 031237,-0.00034915,0.00013952,-0.00006463,0.00015253,-0.00009029,0.000 01270,-0.00006858,0.00000999,0.00025551,-0.00002804,-0.00075586,-0.000 00192,0.00000545,-0.00000078,-0.00000148,0.00000199,-0.00002013,-0.000 00452,0.00019793,0.00002155,-0.00029529,0.00017354,0.00148466,0.000725 15,-0.00001501,0.00014760,0.00003246,0.00000408,-0.00000150,0.00001983 ,-0.00000261,0.00000395,-0.00000660,-0.00000945,0.00000529,-0.00000483 ,0.00001093,-0.00001853,-0.00000469,0.00005270,0.00004401,-0.00000479, 0.00001630,0.00000984,-0.00001167,-0.00001178,-0.00000296,-0.00001320, -0.00000295,-0.00001895,-0.00003515,0.00001496,0.00009390,0.00007272,- 0.00188618,-0.00511096,0.01661712,0.00185465,-0.00519969,0.01640581,-0 .00074229,0.07648630,0.00005101,-0.00020372,-0.00015082,-0.00015974,-0 .00011708,0.00009061,0.00015245,-0.00004587,-0.00010327,-0.00040679,-0 .00036728,0.00023997,0.00000316,-0.00000940,0.00002251,0.00000657,-0.0 0001721,0.00003514,-0.00002572,-0.00001819,0.00003040,0.00022432,-0.00 056308,0.00051227,-0.00004658,0.00002840,-0.00004106,0.00000465,-0.000 00450,-0.00000058,-0.00002395,0.00001970,-0.00002529,0.00004307,-0.000 04405,0.00001244,0.00047122,0.00088435,-0.00052389,-0.00019231,0.00476 733,-0.01755496,-0.00460501,0.07510993,-0.29571997,-0.00054301,-0.0032 4137,-0.00123602,-0.00034686,0.00036164,-0.00063498,0.00057286,0.00013 144,-0.00044789,0.00006154,-0.00003872,0.00005688,0.00023759,-0.000054 47,0.00015703,-0.00008246,0.00004223,-0.00010461,0.00005370,-0.0000272 5,0.00002322,-0.00007675,0.00004347,-0.00005104,0.00002329,-0.00001560 ,0.00002150,-0.00008051,0.00003406,-0.00004135,0.00030384,0.00081047,0 .00005255,-0.00005003,0.00050008,0.00032860,-0.00020342,0.00007417,0.0 0019137,0.00005997,-0.00006830,-0.00013936,-0.00004729,-0.00006038,0.0 0020391,0.00065008,0.00020891,0.00017859,0.00000217,-0.00000264,-0.000 00103,0.00000755,-0.00002873,-0.00000729,0.00031244,0.00017556,-0.0000 6560,0.00018335,0.00028548,0.00071772,-0.00001260,0.00012697,0.0000235 3,0.00000529,-0.00000184,0.00002456,-0.00000412,0.00000401,-0.00001067 ,-0.00001135,0.00000717,-0.00000428,0.00003277,-0.00001967,0.00000003, -0.00004093,-0.00004536,-0.00007350,0.00000657,0.00000645,-0.00000450, -0.00001192,-0.00000401,-0.00000823,-0.00001084,-0.00002732,-0.0000345 3,0.00001549,0.00009326,0.00006461,0.00032382,0.00091383,-0.00309317,- 0.00019848,0.00127538,-0.00367793,0.00337190,-0.08087825,0.32076837\\0 .00000008,-0.00000002,0.00000017,-0.00000023,-0.00000053,-0.00000025,- 0.00000026,-0.00000067,-0.00000019,-0.00000002,-0.00000010,-0.00000002 ,-0.00000022,-0.00000008,-0.00000037,-0.00000015,0.00000021,-0.0000004 4,-0.00000021,0.,-0.00000061,0.00000011,0.00000009,0.00000021,0.000000 49,0.00000115,0.00000049,-0.00000019,0.00000023,-0.00000061,-0.0000002 5,-0.00000009,-0.00000057,-0.00000012,-0.00000006,-0.00000026,-0.00000 009,-0.00000019,-0.00000008,-0.00000003,-0.00000025,0.00000009,0.00000 002,-0.00000039,0.00000026,0.00000002,-0.00000005,0.00000016,0.0000001 7,0.00000022,0.00000027,0.00000019,0.00000026,0.00000025,0.00000045,0. 00000099,0.00000047,0.00000024,0.00000045,0.00000031,0.00000029,0.0000 0063,0.00000033,0.00000037,0.00000080,0.00000038,0.00000037,0.00000082 ,0.00000039,0.00000032,0.00000063,0.00000041,0.00000026,0.00000045,0.0 0000034,-0.00000016,-0.00000042,-0.00000016,-0.00000018,-0.00000045,-0 .00000014,-0.00000022,-0.00000065,-0.00000022,-0.00000031,-0.00000078, -0.00000028,-0.00000031,-0.00000074,-0.00000029,-0.00000026,-0.0000005 6,-0.00000021,-0.00000020,0.00000032,-0.00000062,-0.00000034,-0.000000 24,-0.00000063,0.00000002,0.00000002,0.00000006,-0.00000007,-0.0000003 4,0.00000003,0.00000021,0.00000031,0.00000032,0.00000028,0.00000064,0. 00000030,0.00000040,0.00000095,0.00000039,0.00000033,0.00000063,0.0000 0041,0.00000021,0.00000031,0.00000032,-0.00000012,-0.00000034,-0.00000 008,-0.00000037,-0.00000092,-0.00000033,-0.00000036,-0.00000085,-0.000 00035,-0.00000018,-0.00000017,-0.00000032,-0.00000007,0.00000006,-0.00 000022,0.00000006,-0.00000031,0.00000032,0.00000006,-0.00000042,0.0000 0038,-0.00000004,-0.00000054,0.00000022\\\@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 8 hours 54 minutes 14.3 seconds. File lengths (MBytes): RWF= 1791 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 20:26:39 2023.