Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_methanol.com Output=Isavuconazole_GALJUC_2113413_opt_methanol.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-8481.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= 8483. 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 1-Dec-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=(vtight, maxcycles=500) freq int=ultrafi ne scrf(cpcm, solvent=methanol) ---------------------------------------------------------------------- 1/6=500,7=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=3,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=500,7=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=3,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 7/30=1/1,2,3,16; 1/6=500,7=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= 288 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982039 7.953312 6.682847 2 9 0 -2.045958 10.801794 2.775763 3 9 0 2.344124 9.409118 -0.123261 4 8 0 1.100241 8.437572 4.414225 5 7 0 1.134096 11.203864 5.104580 6 7 0 2.108606 10.906688 6.008136 7 7 0 2.775386 12.594546 4.639657 8 7 0 -0.483223 7.377846 6.500808 9 7 0 3.765534 4.214237 12.033377 10 6 0 3.062344 11.766323 5.684074 11 6 0 1.557956 12.207960 4.301182 12 6 0 -0.104054 10.449962 5.086828 13 6 0 -0.053849 9.202131 4.144950 14 6 0 -1.347952 8.327031 4.363566 15 6 0 -1.361594 7.091579 3.438544 16 6 0 -1.463439 7.879719 5.802229 17 6 0 -2.192698 7.257870 8.054122 18 6 0 -0.866824 7.023657 7.784662 19 6 0 2.985684 4.694852 11.315975 20 6 0 0.124121 6.436741 8.704490 21 6 0 -0.125742 6.341602 10.084774 22 6 0 0.805228 5.771230 10.941836 23 6 0 2.022127 5.284326 10.434149 24 6 0 2.286033 5.383294 9.058282 25 6 0 1.346494 5.953056 8.208126 26 6 0 0.047571 9.658259 2.686078 27 6 0 1.164232 9.319509 1.913400 28 6 0 1.257243 9.752828 0.596203 29 6 0 0.271418 10.526040 -0.004612 30 6 0 -0.846851 10.873163 0.752733 31 6 0 -0.936244 10.437900 2.067774 32 1 0 3.998010 11.803066 6.225606 33 1 0 0.953332 12.619388 3.504531 34 1 0 0.993632 8.064173 5.312562 35 1 0 -2.216802 8.949405 4.131072 36 1 0 -2.744029 7.043661 8.958148 37 1 0 -1.049564 6.733514 10.499014 38 1 0 0.603156 5.706067 12.005956 39 1 0 3.225887 5.011015 8.663875 40 1 0 1.551202 6.022743 7.146039 41 1 0 1.956072 8.724111 2.348689 42 1 0 0.382120 10.845208 -1.035092 43 1 0 -1.649666 11.474272 0.339335 44 1 0 -0.919014 11.113364 4.790219 45 1 0 -0.274218 10.127149 6.115125 46 1 0 -0.469648 6.483260 3.607201 47 1 0 -2.246935 6.478131 3.633608 48 1 0 -1.380869 7.396474 2.388573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924977 0.000000 3 F 8.764159 5.442123 0.000000 4 O 4.695334 4.262942 4.804157 0.000000 5 N 5.477187 3.962044 5.658233 2.851334 0.000000 6 N 5.923878 5.264944 6.316028 3.107070 1.361762 7 N 7.672263 5.471144 5.746158 4.487467 2.200905 8 N 2.570677 5.295425 7.483198 2.825634 4.382190 9 N 9.388216 12.762161 13.296279 9.109985 10.187619 10 C 7.216035 5.956789 6.308518 4.067302 2.090530 11 C 6.662275 4.158413 5.294079 3.799751 1.353999 12 C 4.130779 3.039046 5.849954 2.439761 1.449724 13 C 4.071212 2.898636 4.900076 1.410313 2.517745 14 C 2.861638 3.022049 5.910495 2.451211 3.871154 15 C 3.727456 3.830578 5.638243 2.970569 5.090681 16 C 1.757000 4.247040 7.207498 2.968200 4.275961 17 C 1.728321 6.359403 9.595844 5.048167 5.944596 18 C 2.559764 6.383866 8.862046 4.150704 5.353564 19 C 8.227828 11.642482 12.389190 8.074466 9.185698 20 C 4.004405 7.675463 9.575627 4.833478 6.058454 21 C 4.725373 8.775089 10.941383 6.168570 7.073268 22 C 6.102775 10.006027 11.748992 7.057345 7.980929 23 C 6.799811 10.278261 11.339158 6.858011 8.014601 24 C 6.324576 9.359291 10.025536 5.683483 7.130060 25 C 5.006366 8.033029 9.074780 4.541712 6.103122 26 C 5.297126 2.387170 3.637116 2.363193 3.068971 27 C 6.465731 3.639527 2.355454 2.652552 3.706121 28 C 7.632628 4.094136 1.347989 4.041267 4.737735 29 C 7.869309 3.629980 2.357478 4.957294 5.225658 30 C 6.946280 2.352786 3.618441 4.809344 4.792920 31 C 5.626487 1.365699 4.076744 3.695188 3.754357 32 H 7.984407 7.030897 6.983870 4.796323 3.133328 33 H 6.881940 3.581968 5.039942 4.282139 2.143954 34 H 4.206653 4.813421 5.760284 0.978673 3.149706 35 H 2.844177 2.301607 6.254017 3.368223 4.154374 36 H 2.461932 7.268614 10.675049 6.112989 6.870017 37 H 4.448089 8.785915 11.467724 6.674589 7.338414 38 H 6.799943 10.871095 12.800838 8.083477 8.839494 39 H 7.149820 9.797721 9.865829 5.858258 7.442819 40 H 4.948931 7.407982 8.058473 3.673904 5.584402 41 H 6.615436 4.529393 2.594293 2.254105 3.797335 42 H 8.902090 4.518856 2.596777 6.000622 6.195940 43 H 7.376484 2.558409 4.519869 5.778258 5.525397 44 H 4.221853 2.329187 6.139610 3.373222 2.079008 45 H 3.518547 3.839993 6.803583 2.763489 2.040555 46 H 4.234709 4.671807 5.513103 2.633472 5.205597 47 H 3.466179 4.412522 6.616840 3.956306 5.993970 48 H 4.616774 3.491198 4.922968 3.367946 5.310175 6 7 8 9 10 6 N 0.000000 7 N 2.272927 0.000000 8 N 4.406022 6.426226 0.000000 9 N 9.156301 11.219495 7.659613 0.000000 10 C 1.324237 1.363490 5.700599 9.891518 0.000000 11 C 2.215901 1.321420 5.686367 11.338424 2.090602 12 C 2.439933 3.618063 3.403088 10.105074 3.480745 13 C 3.324634 4.444973 3.010389 10.084347 4.319102 14 C 4.615954 5.940524 2.493293 10.093999 5.746580 15 C 5.761957 6.988556 3.198585 10.413342 6.816661 16 C 4.686624 6.445836 1.304114 8.922170 5.966772 17 C 6.000096 8.051120 2.312895 7.784517 7.318384 18 C 5.204532 7.361491 1.385958 6.884995 6.507205 19 C 8.217623 10.345173 6.512880 1.163539 9.040458 20 C 5.584705 7.840321 2.471995 5.411183 6.794153 21 C 6.515466 8.784370 3.747854 4.844044 7.678389 22 C 7.239691 9.495084 4.895309 3.518395 8.287326 23 C 7.155978 9.358571 5.111827 2.596553 8.103181 24 C 6.312112 8.471474 4.264703 3.522330 7.261611 25 C 5.473504 7.673662 2.879727 4.848483 6.565748 26 C 4.103963 4.458613 4.475957 11.438209 4.745605 27 C 4.491975 4.555674 5.246759 11.629467 4.879315 28 C 5.598681 5.170072 6.598039 12.952855 5.761856 29 C 6.298674 5.667257 7.266436 14.034275 6.456680 30 C 6.029520 5.584974 6.737198 13.887704 6.355916 31 C 5.001732 5.004188 5.405640 12.655194 5.552571 32 H 2.102530 2.153250 6.303948 9.559005 1.081701 33 H 3.245926 2.146860 6.206056 12.300254 3.150565 34 H 3.131594 4.914441 2.015955 8.226470 4.257171 35 H 5.105240 6.202230 3.330277 10.984379 6.181927 36 H 6.868305 8.940114 3.355807 7.735443 8.169276 37 H 6.896188 9.127650 4.089200 5.646786 8.088300 38 H 8.080018 10.316593 5.855059 3.496705 9.096181 39 H 6.562029 8.596931 4.902881 3.504229 7.385130 40 H 5.045636 7.139270 2.528144 5.662158 6.116339 41 H 4.263621 4.571660 5.000268 10.835419 4.647976 42 H 7.252006 6.402397 8.340336 15.040018 7.292410 43 H 6.825105 6.271273 7.490330 14.791319 7.131239 44 H 3.269942 3.983109 4.131601 11.045645 4.132377 45 H 2.509378 4.191078 2.784080 9.290201 3.742371 46 H 5.654962 6.996001 3.028767 9.699777 6.685740 47 H 6.649905 7.977868 3.484394 10.575023 7.769030 48 H 6.131825 7.025794 4.209108 11.385708 7.049684 11 12 13 14 15 11 C 0.000000 12 C 2.543634 0.000000 13 C 3.414283 1.564205 0.000000 14 C 4.848691 2.564610 1.577433 0.000000 15 C 5.953593 3.946769 2.581402 1.543436 0.000000 16 C 5.487772 2.994307 2.546034 1.511018 2.493701 17 C 7.256401 4.832879 4.861733 3.934070 4.692755 18 C 6.700089 4.427154 4.319049 3.692447 4.374717 19 C 10.377501 9.026076 8.998773 8.961535 9.311125 20 C 7.399458 5.407909 5.335584 4.958207 5.510567 21 C 8.408266 6.469819 6.593126 6.178021 6.801630 22 C 9.278813 7.549731 7.662033 7.378478 7.920722 23 C 9.260964 7.732935 7.694992 7.580730 7.978360 24 C 8.350818 6.867029 6.648263 6.626597 6.914107 25 C 7.377855 5.662928 5.387657 5.260840 5.601686 26 C 3.375026 2.532466 1.531877 2.556094 3.023210 27 C 3.768245 3.599600 2.545057 3.646833 3.697233 28 C 4.454769 4.743926 3.823066 4.797183 4.692489 29 C 4.798322 5.105833 4.367768 5.151600 5.130066 30 C 4.489573 4.417604 3.863721 4.446572 4.666789 31 C 3.787117 3.131673 2.573015 3.145780 3.641126 32 H 3.133881 4.467061 5.245146 6.642990 7.661017 33 H 1.081432 2.885851 3.619695 4.945521 5.993322 34 H 4.302595 2.635879 1.937907 2.540217 3.163064 35 H 4.989581 2.762036 2.177712 1.093756 2.159281 36 H 8.177065 5.793054 5.921396 4.970539 5.690294 37 H 8.670746 6.633079 6.889096 6.346027 7.076426 38 H 10.126687 8.418968 8.628414 8.311582 8.898339 39 H 8.579691 7.312039 6.981605 7.099903 7.257948 40 H 6.808096 5.155627 4.657385 4.632169 4.834492 41 H 4.013468 3.836676 2.737670 3.890241 3.854848 42 H 5.631652 6.153900 5.451844 6.203215 6.094562 43 H 5.150084 5.096746 4.710835 5.117675 5.375507 44 H 2.751850 1.091897 2.194925 2.851258 4.265871 45 H 3.313159 1.091127 2.187649 2.731536 4.190603 46 H 6.112690 4.249433 2.802556 2.177842 1.092733 47 H 6.910412 4.741227 3.534299 2.181614 1.094622 48 H 5.953584 4.270202 2.847146 2.183487 1.093513 16 17 18 19 20 16 C 0.000000 17 C 2.447353 0.000000 18 C 2.240275 1.373101 0.000000 19 C 7.767848 6.635088 5.721479 0.000000 20 C 3.609107 2.542613 1.473949 4.247655 0.000000 21 C 4.742935 3.038980 2.510959 3.729425 1.405940 22 C 6.000678 4.420017 3.785773 2.460276 2.431569 23 C 6.351371 5.227251 4.288484 1.433017 2.814642 24 C 5.558108 4.957964 3.775368 2.461837 2.430799 25 C 4.170863 3.775200 2.494852 3.732124 1.405178 26 C 3.893167 6.292580 5.811437 10.379934 6.826809 27 C 4.909240 7.295739 6.623280 10.635486 7.450576 28 C 6.165497 8.587634 7.977091 11.978487 8.833160 29 C 6.613029 9.038584 8.615978 13.020203 9.622501 30 C 5.902398 8.257840 8.016678 12.823491 9.157241 31 C 4.557234 6.894029 6.659180 11.571229 7.821742 32 H 6.737902 7.894754 6.995714 8.801328 7.067484 33 H 5.795227 7.703386 7.276311 11.311383 8.121101 34 H 2.512169 4.280067 3.264238 7.166698 3.861316 35 H 2.122392 4.272259 4.345074 9.838186 5.719227 36 H 3.506954 1.080331 2.213903 6.626150 2.942614 37 H 4.852305 2.749400 2.735925 4.594213 2.164700 38 H 6.890704 5.083491 4.660065 2.678632 3.415119 39 H 6.197440 5.897560 4.644785 2.681658 3.413985 40 H 3.787116 4.045608 2.693792 4.605366 2.153305 41 H 4.932848 7.205145 6.356893 9.884698 6.998879 42 H 7.677836 10.105073 9.692893 14.041164 10.693952 43 H 6.542072 8.808568 8.709404 13.708889 9.924659 44 H 3.431767 5.209623 5.069035 9.951354 6.187120 45 H 2.561853 3.958919 3.573541 8.196685 4.525770 46 H 2.784936 4.831566 4.230952 8.634982 5.131967 47 H 2.698376 4.489084 4.408351 9.464626 5.597987 48 H 3.448680 5.725096 5.433324 10.298740 6.563299 21 22 23 24 25 21 C 0.000000 22 C 1.388015 0.000000 23 C 2.419346 1.405583 0.000000 24 C 2.790824 2.427149 1.404440 0.000000 25 C 2.416662 2.792705 2.420508 1.389290 0.000000 26 C 8.109929 9.156450 9.113878 7.993186 6.775599 27 C 8.792230 9.707308 9.466882 8.234171 7.140714 28 C 10.177529 11.094574 10.832255 9.579041 8.508091 29 C 10.929912 11.946460 11.811362 10.613320 9.461344 30 C 10.399136 11.514205 11.541055 10.437230 9.197886 31 C 9.039295 10.176419 10.261945 9.208654 7.939058 32 H 7.856596 8.295766 8.006867 7.222769 6.721870 33 H 9.158307 10.111019 10.147170 9.218530 8.168131 34 H 5.195600 6.081267 5.917432 4.784123 3.600780 35 H 6.827865 8.100615 8.433866 7.567699 6.188502 36 H 2.935575 4.260437 5.290565 5.297959 4.299341 37 H 1.085650 2.135962 3.397004 3.876211 3.405639 38 H 2.150846 1.085095 2.159148 3.409551 3.877766 39 H 3.875930 3.409783 2.158149 1.085115 2.151108 40 H 3.398526 3.876572 3.402749 2.146053 1.083878 41 H 8.358069 9.158937 8.786987 7.502571 6.510248 42 H 12.007989 13.014264 12.851324 11.633297 10.502392 43 H 11.119363 12.286750 12.397692 11.340625 10.068698 44 H 7.171562 8.327893 8.630292 7.830861 6.591160 45 H 5.487306 6.590628 6.883321 6.141760 4.942713 46 H 6.488242 7.478580 7.365705 6.206286 4.974736 47 H 6.792322 7.951453 8.117723 7.153569 5.840775 48 H 7.868901 8.976566 8.987371 7.872997 6.587045 26 27 28 29 30 26 C 0.000000 27 C 1.399541 0.000000 28 C 2.416573 1.389757 0.000000 29 C 2.836012 2.435488 1.389491 0.000000 30 C 2.452306 2.793822 2.388904 1.394486 0.000000 31 C 1.399297 2.384665 2.728778 2.400208 1.388084 32 H 5.721401 5.726559 6.588282 7.371153 7.368157 33 H 3.202898 3.669520 4.094863 4.142608 3.723218 34 H 3.214741 3.627572 5.016482 5.903789 5.663024 35 H 2.778105 4.060349 5.020934 5.077489 4.121988 36 H 7.346293 8.371527 9.657737 10.077249 9.251660 37 H 8.414262 9.235856 10.606756 11.245195 10.590929 38 H 10.138472 10.734592 12.123802 12.945885 12.467415 39 H 8.211737 8.269368 9.562828 10.690512 10.655428 40 H 5.947196 6.196686 7.543229 8.546891 8.375655 41 H 2.151474 1.082121 2.148913 3.409257 3.875807 42 H 3.920188 3.410727 2.149478 1.084441 2.169670 43 H 3.418438 3.877977 3.388137 2.169794 1.084777 44 H 2.734781 3.979185 4.917003 4.975187 4.045268 45 H 3.475884 4.513969 5.739685 6.156948 5.444235 46 H 3.346132 3.685490 4.768473 5.471603 5.249906 47 H 4.034326 4.761156 5.677036 5.997025 5.438380 48 H 2.691583 3.225119 3.965429 4.272186 3.879241 31 32 33 34 35 31 C 0.000000 32 H 6.595310 0.000000 33 H 3.223920 4.164216 0.000000 34 H 4.459557 4.882546 4.901080 0.000000 35 H 2.848270 7.152226 4.889896 3.533616 0.000000 36 H 7.890893 8.693320 8.631405 5.319948 5.216368 37 H 9.209838 8.333089 9.358306 5.731020 6.842755 38 H 11.114291 9.061505 10.963159 7.107367 8.971355 39 H 9.501735 7.257636 9.469460 5.053319 8.104325 40 H 7.174244 6.343989 7.558687 2.799993 5.643867 41 H 3.373645 5.355367 4.185050 3.185334 4.543184 42 H 3.395845 8.167612 4.907359 6.957069 6.085862 43 H 2.137882 8.164100 4.255039 6.583980 4.590628 44 H 2.805041 5.168477 2.725212 3.637117 2.607958 45 H 4.112894 4.590516 3.812261 2.550965 3.016153 46 H 4.269277 7.424039 6.299800 2.747495 3.067386 47 H 4.455280 8.606551 6.926284 3.979408 2.521026 48 H 3.090449 7.941865 5.828609 3.825414 2.479250 36 37 38 39 40 36 H 0.000000 37 H 2.311205 0.000000 38 H 4.720375 2.461301 0.000000 39 H 6.313331 4.961272 4.304802 0.000000 40 H 4.772318 4.302513 4.961640 2.476285 0.000000 41 H 8.282500 8.912021 10.207927 7.435125 5.520496 42 H 11.139543 12.328477 14.018864 11.670252 9.568376 43 H 9.752532 11.227377 13.208234 11.612178 9.289561 44 H 6.104490 7.196560 9.144546 8.332111 6.129133 45 H 4.867304 5.597893 7.417388 6.702364 4.608806 46 H 5.841189 6.920695 8.502589 6.433851 4.101132 47 H 5.377514 6.973716 8.877799 7.576793 5.193303 48 H 6.718779 8.144233 9.964331 8.141992 5.754795 41 42 43 44 45 41 H 0.000000 42 H 4.292593 0.000000 43 H 4.960064 2.532375 0.000000 44 H 4.464943 5.974873 4.524873 0.000000 45 H 4.596602 7.216093 6.088214 1.773065 0.000000 46 H 3.534032 6.426740 6.081249 4.799930 4.427844 47 H 4.935657 6.912312 6.014182 4.958478 4.833722 48 H 3.591572 5.169466 4.571659 4.449324 4.750627 46 47 48 46 H 0.000000 47 H 1.777491 0.000000 48 H 1.774637 1.773002 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2281379 0.0714756 0.0646385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1099694527 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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 = 0.01085 SCF Done: E(RB3LYP) = -1795.44353673 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93057 -24.72245 -24.71215 -19.15411 -14.42684 Alpha occ. eigenvalues -- -14.36224 -14.35713 -14.34505 -14.33092 -10.28371 Alpha occ. eigenvalues -- -10.27993 -10.27708 -10.27305 -10.25702 -10.24516 Alpha occ. eigenvalues -- -10.24173 -10.24024 -10.24003 -10.23659 -10.23357 Alpha occ. eigenvalues -- -10.22684 -10.22233 -10.22086 -10.21831 -10.21781 Alpha occ. eigenvalues -- -10.21171 -10.21112 -10.20947 -10.20836 -10.20598 Alpha occ. eigenvalues -- -10.18617 -7.99169 -5.95551 -5.95187 -5.94905 Alpha occ. eigenvalues -- -1.22919 -1.22458 -1.08096 -1.03920 -0.98368 Alpha occ. eigenvalues -- -0.91641 -0.90898 -0.88113 -0.87939 -0.84724 Alpha occ. eigenvalues -- -0.82661 -0.81430 -0.80199 -0.77891 -0.76835 Alpha occ. eigenvalues -- -0.75877 -0.74273 -0.73364 -0.67730 -0.66321 Alpha occ. eigenvalues -- -0.64760 -0.63489 -0.63001 -0.62740 -0.60805 Alpha occ. eigenvalues -- -0.59752 -0.59399 -0.56393 -0.56184 -0.54490 Alpha occ. eigenvalues -- -0.53968 -0.53674 -0.52330 -0.51678 -0.50045 Alpha occ. eigenvalues -- -0.49231 -0.48183 -0.47801 -0.47249 -0.46527 Alpha occ. eigenvalues -- -0.46360 -0.46152 -0.45195 -0.44478 -0.44251 Alpha occ. eigenvalues -- -0.43875 -0.43479 -0.43238 -0.42806 -0.42551 Alpha occ. eigenvalues -- -0.41920 -0.41026 -0.40467 -0.40292 -0.38614 Alpha occ. eigenvalues -- -0.38499 -0.38058 -0.38020 -0.37371 -0.36992 Alpha occ. eigenvalues -- -0.36531 -0.35855 -0.35469 -0.35050 -0.34352 Alpha occ. eigenvalues -- -0.33884 -0.33537 -0.30328 -0.30287 -0.29269 Alpha occ. eigenvalues -- -0.28826 -0.28695 -0.28485 -0.27355 -0.26856 Alpha occ. eigenvalues -- -0.26344 -0.24590 -0.23499 Alpha virt. eigenvalues -- -0.06819 -0.03775 -0.02513 -0.01902 -0.00611 Alpha virt. eigenvalues -- 0.00262 0.00624 0.02675 0.02881 0.04805 Alpha virt. eigenvalues -- 0.07477 0.08111 0.09282 0.09753 0.10063 Alpha virt. eigenvalues -- 0.11382 0.11871 0.12636 0.12819 0.13435 Alpha virt. eigenvalues -- 0.14356 0.14433 0.14686 0.15089 0.16097 Alpha virt. eigenvalues -- 0.16158 0.16554 0.17068 0.17183 0.17305 Alpha virt. eigenvalues -- 0.17756 0.18718 0.19107 0.19863 0.20499 Alpha virt. eigenvalues -- 0.21807 0.22065 0.22228 0.22749 0.23930 Alpha virt. eigenvalues -- 0.24218 0.25048 0.25841 0.26080 0.26998 Alpha virt. eigenvalues -- 0.28104 0.29432 0.29528 0.30334 0.30930 Alpha virt. eigenvalues -- 0.32022 0.32384 0.33233 0.34094 0.35606 Alpha virt. eigenvalues -- 0.36209 0.37817 0.38173 0.38989 0.39472 Alpha virt. eigenvalues -- 0.41889 0.42658 0.43629 0.45744 0.46993 Alpha virt. eigenvalues -- 0.47815 0.48387 0.49006 0.49699 0.50290 Alpha virt. eigenvalues -- 0.50737 0.51701 0.52099 0.52280 0.52855 Alpha virt. eigenvalues -- 0.53545 0.53675 0.54117 0.54860 0.55109 Alpha virt. eigenvalues -- 0.55606 0.56038 0.56339 0.57181 0.57335 Alpha virt. eigenvalues -- 0.57579 0.57773 0.58026 0.58647 0.58933 Alpha virt. eigenvalues -- 0.59048 0.59559 0.59782 0.60795 0.61279 Alpha virt. eigenvalues -- 0.62145 0.62446 0.63340 0.64244 0.64460 Alpha virt. eigenvalues -- 0.64735 0.64812 0.65131 0.66139 0.66987 Alpha virt. eigenvalues -- 0.68670 0.69067 0.69563 0.70331 0.71172 Alpha virt. eigenvalues -- 0.71413 0.72635 0.73100 0.74282 0.75427 Alpha virt. eigenvalues -- 0.76168 0.76326 0.77087 0.77218 0.77537 Alpha virt. eigenvalues -- 0.78251 0.78498 0.78611 0.79152 0.80351 Alpha virt. eigenvalues -- 0.80700 0.80887 0.81213 0.81652 0.82710 Alpha virt. eigenvalues -- 0.82772 0.83086 0.83762 0.84483 0.85155 Alpha virt. eigenvalues -- 0.85475 0.85948 0.86522 0.86889 0.87352 Alpha virt. eigenvalues -- 0.87733 0.88167 0.88934 0.89442 0.90513 Alpha virt. eigenvalues -- 0.91213 0.91338 0.92583 0.92838 0.93356 Alpha virt. eigenvalues -- 0.94372 0.95201 0.95588 0.96789 0.97245 Alpha virt. eigenvalues -- 0.98672 0.99129 1.00361 1.00944 1.01254 Alpha virt. eigenvalues -- 1.01809 1.03697 1.05643 1.07266 1.08472 Alpha virt. eigenvalues -- 1.09530 1.09984 1.10228 1.10811 1.12041 Alpha virt. eigenvalues -- 1.12932 1.13673 1.15414 1.15995 1.16660 Alpha virt. eigenvalues -- 1.18352 1.18992 1.19644 1.19964 1.21366 Alpha virt. eigenvalues -- 1.22040 1.22563 1.23831 1.26171 1.26819 Alpha virt. eigenvalues -- 1.27050 1.27636 1.28270 1.29759 1.30906 Alpha virt. eigenvalues -- 1.32617 1.32980 1.33590 1.34809 1.34935 Alpha virt. eigenvalues -- 1.35813 1.36108 1.36824 1.37403 1.37778 Alpha virt. eigenvalues -- 1.37968 1.38693 1.39677 1.39863 1.41544 Alpha virt. eigenvalues -- 1.42276 1.42666 1.43350 1.45014 1.45995 Alpha virt. eigenvalues -- 1.46323 1.47623 1.48681 1.49116 1.49585 Alpha virt. eigenvalues -- 1.50223 1.51304 1.52105 1.52616 1.53503 Alpha virt. eigenvalues -- 1.54530 1.56492 1.58371 1.59766 1.61599 Alpha virt. eigenvalues -- 1.63056 1.65491 1.66137 1.67218 1.68658 Alpha virt. eigenvalues -- 1.69117 1.72307 1.73922 1.74190 1.75171 Alpha virt. eigenvalues -- 1.76061 1.76672 1.77011 1.77990 1.78707 Alpha virt. eigenvalues -- 1.79509 1.79598 1.81133 1.81313 1.82052 Alpha virt. eigenvalues -- 1.82468 1.83319 1.83722 1.85076 1.85652 Alpha virt. eigenvalues -- 1.86176 1.87355 1.87742 1.88792 1.89868 Alpha virt. eigenvalues -- 1.90920 1.91035 1.92028 1.92481 1.92735 Alpha virt. eigenvalues -- 1.93096 1.93203 1.93647 1.94218 1.95522 Alpha virt. eigenvalues -- 1.95633 1.96040 1.96417 1.97243 1.97517 Alpha virt. eigenvalues -- 1.99458 2.00090 2.01572 2.01882 2.03959 Alpha virt. eigenvalues -- 2.04459 2.05549 2.05816 2.06082 2.06928 Alpha virt. eigenvalues -- 2.08421 2.08886 2.09594 2.10348 2.10544 Alpha virt. eigenvalues -- 2.10932 2.12602 2.13234 2.14203 2.14945 Alpha virt. eigenvalues -- 2.15670 2.17016 2.20003 2.21070 2.21936 Alpha virt. eigenvalues -- 2.22250 2.23397 2.23589 2.25418 2.25878 Alpha virt. eigenvalues -- 2.26520 2.27199 2.27993 2.28744 2.29227 Alpha virt. eigenvalues -- 2.29784 2.31200 2.31535 2.31894 2.32571 Alpha virt. eigenvalues -- 2.33728 2.34148 2.35211 2.35516 2.36270 Alpha virt. eigenvalues -- 2.38378 2.38686 2.39384 2.39656 2.40155 Alpha virt. eigenvalues -- 2.40440 2.41991 2.43259 2.44139 2.45235 Alpha virt. eigenvalues -- 2.46485 2.47957 2.48246 2.48857 2.49370 Alpha virt. eigenvalues -- 2.49753 2.50525 2.50791 2.52467 2.53187 Alpha virt. eigenvalues -- 2.54752 2.56250 2.56708 2.56973 2.58138 Alpha virt. eigenvalues -- 2.58365 2.59109 2.60469 2.61359 2.61991 Alpha virt. eigenvalues -- 2.62450 2.63821 2.64164 2.64547 2.65131 Alpha virt. eigenvalues -- 2.65359 2.67830 2.68054 2.69109 2.69470 Alpha virt. eigenvalues -- 2.70653 2.72214 2.73524 2.74499 2.74705 Alpha virt. eigenvalues -- 2.76249 2.77432 2.78724 2.80155 2.81152 Alpha virt. eigenvalues -- 2.81831 2.82769 2.83559 2.85532 2.87262 Alpha virt. eigenvalues -- 2.88278 2.89806 2.90522 2.92027 2.93102 Alpha virt. eigenvalues -- 2.94929 2.96106 3.00724 3.02506 3.04628 Alpha virt. eigenvalues -- 3.04694 3.05519 3.06745 3.07589 3.11272 Alpha virt. eigenvalues -- 3.12715 3.16487 3.16741 3.18526 3.20140 Alpha virt. eigenvalues -- 3.21851 3.24354 3.25140 3.28339 3.32142 Alpha virt. eigenvalues -- 3.34966 3.35248 3.37511 3.38620 3.44743 Alpha virt. eigenvalues -- 3.45843 3.46583 3.47151 3.48269 3.50133 Alpha virt. eigenvalues -- 3.51195 3.55318 3.56883 3.75517 3.77649 Alpha virt. eigenvalues -- 3.82016 3.94052 4.01403 4.03568 4.03858 Alpha virt. eigenvalues -- 4.07870 4.09399 4.11125 4.13048 4.13865 Alpha virt. eigenvalues -- 4.16781 4.20112 4.22290 4.24763 4.29276 Alpha virt. eigenvalues -- 4.31637 4.35918 4.38297 4.41196 4.42350 Alpha virt. eigenvalues -- 4.43050 4.45498 4.50959 4.61655 4.62513 Alpha virt. eigenvalues -- 4.65997 4.73581 4.83692 4.89104 5.26295 Alpha virt. eigenvalues -- 5.69615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.339649 -0.000065 0.000000 -0.000382 -0.000006 -0.000003 2 F -0.000065 9.101667 0.000000 0.000017 -0.000012 -0.000001 3 F 0.000000 0.000000 9.090741 0.000000 0.000000 0.000000 4 O -0.000382 0.000017 0.000000 8.234972 -0.002240 0.002883 5 N -0.000006 -0.000012 0.000000 -0.002240 6.671168 0.287308 6 N -0.000003 -0.000001 0.000000 0.002883 0.287308 6.796017 7 N 0.000000 0.000000 0.000000 -0.000049 -0.075028 -0.065509 8 N -0.081035 0.000000 0.000000 -0.014171 -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 0.000307 -0.111029 0.465742 11 C 0.000000 -0.000013 0.000000 0.000632 0.386680 -0.101660 12 C 0.001221 -0.006749 0.000000 -0.056282 0.250996 -0.050728 13 C 0.001305 0.001563 -0.000029 0.225417 -0.048035 -0.002252 14 C -0.054788 -0.007208 0.000000 -0.044951 0.003517 0.000008 15 C 0.000493 -0.000124 0.000000 -0.005902 -0.000079 0.000000 16 C 0.298539 0.000254 0.000000 -0.009561 0.000098 -0.000044 17 C 0.306317 0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.075099 0.000000 0.000000 0.000427 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004047 0.000000 0.000000 0.000074 0.000000 -0.000004 21 C 0.000272 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 -0.000192 -0.059665 0.003454 -0.045618 -0.003447 -0.000051 27 C 0.000003 0.002800 -0.038819 -0.008153 0.000915 0.000021 28 C 0.000000 -0.000045 0.289670 0.000740 -0.000009 0.000001 29 C 0.000000 0.002828 -0.043778 -0.000005 0.000010 0.000000 30 C -0.000001 -0.042420 0.003255 -0.000064 -0.000006 0.000000 31 C -0.000028 0.278668 0.000107 0.002937 -0.000945 -0.000014 32 H 0.000000 0.000000 0.000000 0.000003 0.005627 -0.049086 33 H 0.000000 -0.000064 0.000000 0.000023 -0.042904 0.003730 34 H 0.001035 0.000001 0.000000 0.278225 -0.000778 0.003281 35 H -0.002070 0.016416 0.000000 0.003515 0.000008 -0.000002 36 H -0.029808 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000047 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 0.000103 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000850 0.016911 -0.000025 0.000004 42 H 0.000000 -0.000019 -0.001098 0.000000 0.000000 0.000000 43 H 0.000000 0.000021 -0.000018 0.000000 0.000000 0.000000 44 H 0.000109 0.015252 0.000000 0.003273 -0.031455 0.003029 45 H -0.000662 0.000122 0.000000 -0.002175 -0.033646 0.005012 46 H 0.000127 -0.000005 0.000000 0.011784 -0.000001 0.000000 47 H 0.003012 -0.000002 0.000000 0.000163 0.000001 0.000000 48 H -0.000252 0.000045 0.000000 0.000035 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.081035 0.000000 0.000000 0.000000 0.001221 2 F 0.000000 0.000000 0.000000 0.000000 -0.000013 -0.006749 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000049 -0.014171 0.000000 0.000307 0.000632 -0.056282 5 N -0.075028 -0.000020 0.000000 -0.111029 0.386680 0.250996 6 N -0.065509 -0.000041 0.000000 0.465742 -0.101660 -0.050728 7 N 6.753733 0.000000 0.000000 0.451860 0.506056 0.005807 8 N 0.000000 6.963228 0.000000 0.000000 -0.000003 -0.005123 9 N 0.000000 0.000000 6.733106 0.000000 0.000000 0.000000 10 C 0.451860 0.000000 0.000000 4.690013 -0.116099 0.008076 11 C 0.506056 -0.000003 0.000000 -0.116099 4.684816 -0.036819 12 C 0.005807 -0.005123 0.000000 0.008076 -0.036819 5.035938 13 C -0.000001 -0.003316 0.000000 0.000278 -0.003521 0.330358 14 C 0.000000 -0.056970 0.000000 0.000005 0.000103 -0.062232 15 C 0.000000 -0.005218 0.000000 0.000000 0.000000 0.004653 16 C 0.000000 0.405526 0.000000 0.000001 -0.000009 -0.007875 17 C 0.000000 -0.099122 0.000000 0.000000 0.000000 -0.000061 18 C 0.000000 0.399798 0.000000 0.000000 0.000000 0.000011 19 C 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0.000003 0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.557750 -0.022616 -0.000012 0.000000 -0.000006 45 H 0.000000 -0.022616 0.553798 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000012 -0.000009 0.574525 -0.028495 -0.027023 47 H 0.000000 0.000000 -0.000003 -0.028495 0.583060 -0.027638 48 H -0.000001 -0.000006 -0.000005 -0.027023 -0.027638 0.577568 Mulliken charges: 1 1 S 0.288180 2 F -0.303248 3 F -0.302634 4 O -0.592755 5 N -0.256664 6 N -0.297639 7 N -0.502285 8 N -0.517021 9 N -0.531437 10 C 0.207448 11 C 0.280146 12 C -0.075550 13 C 0.269498 14 C -0.118040 15 C -0.311308 16 C 0.087070 17 C -0.342017 18 C 0.265401 19 C 0.256128 20 C 0.101601 21 C -0.132813 22 C -0.091666 23 C 0.093429 24 C -0.088064 25 C -0.122996 26 C -0.001908 27 C -0.163695 28 C 0.353884 29 C -0.145320 30 C -0.136904 31 C 0.311962 32 H 0.128418 33 H 0.155922 34 H 0.336010 35 H 0.133260 36 H 0.171467 37 H 0.122591 38 H 0.133273 39 H 0.132334 40 H 0.128353 41 H 0.136161 42 H 0.130831 43 H 0.133801 44 H 0.151939 45 H 0.151840 46 H 0.127235 47 H 0.121644 48 H 0.124139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288180 2 F -0.303248 3 F -0.302634 4 O -0.256745 5 N -0.256664 6 N -0.297639 7 N -0.502285 8 N -0.517021 9 N -0.531437 10 C 0.335866 11 C 0.436069 12 C 0.228228 13 C 0.269498 14 C 0.015219 15 C 0.061710 16 C 0.087070 17 C -0.170550 18 C 0.265401 19 C 0.256128 20 C 0.101601 21 C -0.010222 22 C 0.041607 23 C 0.093429 24 C 0.044270 25 C 0.005357 26 C -0.001908 27 C -0.027534 28 C 0.353884 29 C -0.014489 30 C -0.003102 31 C 0.311962 Electronic spatial extent (au): = 100098.0467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9366 Y= 1.0020 Z= -3.3185 Tot= 11.4728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.1345 YY= -187.9158 ZZ= -233.6675 XY= -88.5473 XZ= -83.7935 YZ= -7.1354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1047 YY= 19.3235 ZZ= -26.4282 XY= -88.5473 XZ= -83.7935 YZ= -7.1354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.5895 YYY= -4964.4092 ZZZ= -3908.4128 XYY= -920.5383 XXY= -1670.0958 XXZ= -1206.9309 XZZ= -947.4473 YZZ= -1559.2393 YYZ= -1185.8088 XYZ= -515.5104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4114.7905 YYYY= -91469.3474 ZZZZ= -59135.7531 XXXY= -2145.9578 XXXZ= -2775.3173 YYYX= -10858.5340 YYYZ= -26756.1407 ZZZX= -11955.2479 ZZZY= -23912.8099 XXYY= -16068.7145 XXZZ= -10857.2460 YYZZ= -21589.7558 XXYZ= -8414.5034 YYXZ= -4596.1289 ZZXY= -5046.9297 N-N= 3.103109969453D+03 E-N=-1.040703367517D+04 KE= 1.781552858689D+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 0.001248523 -0.000668243 0.000684642 2 9 0.001413172 -0.000550676 -0.000335721 3 9 0.002997136 -0.000937178 -0.001612015 4 8 0.002514911 -0.000877065 0.003820917 5 7 0.001729204 0.001940913 -0.001715193 6 7 0.000416774 0.001405223 -0.001480330 7 7 0.002661283 -0.000072211 0.001358504 8 7 0.002238509 0.000103109 -0.000686377 9 7 0.001210727 -0.000647984 0.001024560 10 6 0.003413456 0.000228387 0.002127625 11 6 -0.005694819 -0.002292788 -0.001040079 12 6 -0.003169295 -0.000696429 0.000029717 13 6 -0.001972137 0.000497731 -0.000692098 14 6 -0.000282259 0.000291809 -0.000050565 15 6 0.000049228 -0.000147346 -0.000572699 16 6 -0.001840402 0.000669691 0.000138959 17 6 -0.000496058 -0.000118569 0.000424565 18 6 -0.000504946 0.000376636 -0.000172565 19 6 -0.001854232 0.001059523 -0.001720997 20 6 -0.000311323 -0.000038246 -0.000232649 21 6 -0.001053631 0.000541191 0.001149817 22 6 -0.000460671 -0.000035980 0.001704323 23 6 -0.000324078 0.000172091 -0.000211737 24 6 0.001783781 -0.000534508 -0.001036302 25 6 0.000768237 -0.000131165 -0.000417153 26 6 -0.000116631 0.000230888 0.000214329 27 6 0.000802723 0.000055158 -0.000411892 28 6 -0.003887403 0.001163086 0.002277521 29 6 0.000472929 -0.000003075 -0.000643620 30 6 -0.000318021 0.000173403 -0.000084691 31 6 -0.000924193 0.000354057 0.000215016 32 1 -0.000001524 -0.000043575 0.000081983 33 1 -0.000084965 -0.000381956 0.000689485 34 1 -0.001261870 -0.000442643 -0.002332732 35 1 0.000710747 -0.000344644 0.000190998 36 1 -0.000135261 0.000262290 -0.000399414 37 1 0.000683272 -0.000481620 -0.000082559 38 1 -0.000414652 0.000233951 -0.000566756 39 1 -0.000475431 0.000170636 -0.000272093 40 1 0.000191554 -0.000317790 0.000434661 41 1 -0.000306341 -0.000063587 -0.000402968 42 1 -0.000407500 0.000021717 0.000374960 43 1 0.000547937 -0.000271294 -0.000016814 44 1 0.000655742 -0.000600100 0.000397414 45 1 -0.000404348 0.000178732 -0.000714132 46 1 -0.000465335 0.000054124 0.000042707 47 1 0.000844966 0.000770394 -0.000112506 48 1 -0.000187483 -0.000256068 0.000633953 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694819 RMS 0.001191857 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 0.004718880 RMS 0.000730160 Search for a local minimum. Step number 1 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00344 0.00620 Eigenvalues --- 0.01034 0.01111 0.01149 0.01368 0.01555 Eigenvalues --- 0.01599 0.01606 0.01652 0.01652 0.01737 Eigenvalues --- 0.01918 0.02018 0.02022 0.02086 0.02093 Eigenvalues --- 0.02112 0.02114 0.02129 0.02130 0.02155 Eigenvalues --- 0.02161 0.02164 0.02168 0.02169 0.02189 Eigenvalues --- 0.02194 0.02208 0.02219 0.02226 0.02287 Eigenvalues --- 0.02395 0.02454 0.02488 0.03895 0.04140 Eigenvalues --- 0.04646 0.04980 0.05357 0.05527 0.05547 Eigenvalues --- 0.05798 0.05961 0.07208 0.09628 0.12917 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16232 Eigenvalues --- 0.16741 0.17338 0.17900 0.22000 0.22031 Eigenvalues --- 0.22381 0.22963 0.23133 0.23500 0.23674 Eigenvalues --- 0.23969 0.24000 0.24602 0.24983 0.24992 Eigenvalues --- 0.24996 0.24997 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25444 0.26478 0.28217 Eigenvalues --- 0.29251 0.29339 0.31248 0.32061 0.34284 Eigenvalues --- 0.34382 0.34410 0.34499 0.34594 0.34683 Eigenvalues --- 0.35272 0.35320 0.35383 0.35386 0.35423 Eigenvalues --- 0.35463 0.35530 0.35739 0.35790 0.35822 Eigenvalues --- 0.35954 0.38281 0.40559 0.41148 0.41841 Eigenvalues --- 0.42306 0.42691 0.43953 0.44740 0.44773 Eigenvalues --- 0.46048 0.46063 0.46078 0.46370 0.46371 Eigenvalues --- 0.47212 0.47530 0.47560 0.48333 0.50265 Eigenvalues --- 0.51643 0.51812 0.52840 0.55451 0.57459 Eigenvalues --- 0.60880 0.63311 1.25506 RFO step: Lambda=-8.33931285D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05226080 RMS(Int)= 0.00065840 Iteration 2 RMS(Cart)= 0.00106402 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32025 -0.00060 0.00000 -0.00205 -0.00204 3.31821 R2 3.26605 -0.00098 0.00000 -0.00313 -0.00314 3.26292 R3 2.58080 -0.00147 0.00000 -0.00283 -0.00283 2.57797 R4 2.54733 0.00352 0.00000 0.00633 0.00633 2.55366 R5 2.66511 0.00202 0.00000 0.00460 0.00460 2.66970 R6 1.84942 -0.00183 0.00000 -0.00355 -0.00355 1.84588 R7 2.57336 0.00147 0.00000 0.00244 0.00244 2.57580 R8 2.55869 -0.00280 0.00000 -0.00539 -0.00540 2.55329 R9 2.73958 0.00249 0.00000 0.00649 0.00649 2.74607 R10 2.50245 0.00042 0.00000 0.00073 0.00074 2.50318 R11 2.57662 0.00028 0.00000 0.00090 0.00091 2.57753 R12 2.49712 0.00472 0.00000 0.00782 0.00782 2.50494 R13 2.46442 0.00080 0.00000 0.00127 0.00128 2.46569 R14 2.61908 0.00050 0.00000 0.00112 0.00112 2.62021 R15 2.19877 0.00171 0.00000 0.00136 0.00136 2.20013 R16 2.04412 0.00004 0.00000 0.00010 0.00010 2.04422 R17 2.04361 -0.00060 0.00000 -0.00168 -0.00168 2.04193 R18 2.95592 -0.00041 0.00000 -0.00156 -0.00156 2.95436 R19 2.06339 -0.00096 0.00000 -0.00277 -0.00277 2.06061 R20 2.06193 -0.00066 0.00000 -0.00191 -0.00191 2.06002 R21 2.98092 -0.00133 0.00000 -0.00522 -0.00522 2.97570 R22 2.89483 0.00047 0.00000 0.00162 0.00162 2.89645 R23 2.91667 -0.00033 0.00000 -0.00118 -0.00118 2.91549 R24 2.85541 -0.00042 0.00000 -0.00136 -0.00136 2.85405 R25 2.06690 -0.00080 0.00000 -0.00233 -0.00233 2.06457 R26 2.06497 -0.00040 0.00000 -0.00117 -0.00117 2.06380 R27 2.06854 -0.00113 0.00000 -0.00330 -0.00330 2.06523 R28 2.06644 -0.00068 0.00000 -0.00196 -0.00196 2.06448 R29 2.59478 0.00015 0.00000 0.00029 0.00028 2.59507 R30 2.04153 -0.00032 0.00000 -0.00088 -0.00088 2.04065 R31 2.78536 -0.00030 0.00000 -0.00086 -0.00086 2.78450 R32 2.70801 -0.00103 0.00000 -0.00253 -0.00253 2.70548 R33 2.65684 0.00087 0.00000 0.00192 0.00192 2.65877 R34 2.65540 0.00107 0.00000 0.00238 0.00238 2.65778 R35 2.62297 -0.00055 0.00000 -0.00114 -0.00114 2.62183 R36 2.05158 -0.00079 0.00000 -0.00222 -0.00222 2.04936 R37 2.65617 0.00093 0.00000 0.00208 0.00208 2.65825 R38 2.05053 -0.00049 0.00000 -0.00139 -0.00139 2.04914 R39 2.65401 0.00076 0.00000 0.00169 0.00169 2.65570 R40 2.62538 -0.00064 0.00000 -0.00136 -0.00136 2.62402 R41 2.05057 -0.00037 0.00000 -0.00105 -0.00105 2.04952 R42 2.04823 -0.00041 0.00000 -0.00115 -0.00115 2.04708 R43 2.64475 0.00028 0.00000 0.00063 0.00063 2.64537 R44 2.64429 -0.00029 0.00000 -0.00062 -0.00062 2.64367 R45 2.62626 -0.00029 0.00000 -0.00059 -0.00059 2.62567 R46 2.04491 -0.00035 0.00000 -0.00098 -0.00098 2.04393 R47 2.62576 -0.00021 0.00000 -0.00044 -0.00044 2.62531 R48 2.63520 -0.00037 0.00000 -0.00081 -0.00081 2.63439 R49 2.04930 -0.00039 0.00000 -0.00110 -0.00110 2.04819 R50 2.62310 0.00001 0.00000 0.00002 0.00002 2.62311 R51 2.04993 -0.00055 0.00000 -0.00155 -0.00155 2.04839 A1 1.55686 0.00043 0.00000 0.00123 0.00124 1.55810 A2 1.86811 -0.00135 0.00000 -0.00842 -0.00842 1.85969 A3 1.90870 -0.00036 0.00000 -0.00230 -0.00231 1.90640 A4 2.10113 0.00170 0.00000 0.00724 0.00724 2.10838 A5 2.27278 -0.00135 0.00000 -0.00492 -0.00492 2.26786 A6 1.78377 0.00236 0.00000 0.00877 0.00878 1.79255 A7 1.78482 0.00107 0.00000 0.00626 0.00626 1.79108 A8 1.96765 -0.00108 0.00000 -0.00386 -0.00385 1.96381 A9 2.01550 -0.00254 0.00000 -0.01047 -0.01046 2.00504 A10 2.12060 0.00119 0.00000 0.00473 0.00473 2.12533 A11 2.14705 0.00135 0.00000 0.00575 0.00575 2.15280 A12 1.93197 -0.00054 0.00000 -0.00226 -0.00226 1.92971 A13 2.14624 -0.00020 0.00000 -0.00183 -0.00182 2.14442 A14 2.20494 0.00074 0.00000 0.00406 0.00407 2.20901 A15 1.97666 -0.00090 0.00000 -0.00379 -0.00380 1.97286 A16 1.90161 0.00002 0.00000 -0.00261 -0.00262 1.89899 A17 1.84991 0.00078 0.00000 0.00790 0.00790 1.85781 A18 1.92311 0.00037 0.00000 -0.00008 -0.00009 1.92301 A19 1.91395 0.00001 0.00000 0.00098 0.00099 1.91494 A20 1.89585 -0.00027 0.00000 -0.00214 -0.00214 1.89371 A21 1.92172 0.00014 0.00000 -0.00140 -0.00144 1.92028 A22 1.92211 -0.00081 0.00000 -0.00778 -0.00782 1.91429 A23 1.86406 0.00074 0.00000 0.01017 0.01019 1.87424 A24 1.91004 -0.00011 0.00000 -0.00472 -0.00474 1.90530 A25 1.91563 -0.00046 0.00000 -0.00077 -0.00076 1.91487 A26 1.92995 0.00052 0.00000 0.00480 0.00481 1.93476 A27 1.94793 0.00039 0.00000 -0.00001 -0.00003 1.94790 A28 1.93787 -0.00152 0.00000 -0.01231 -0.01231 1.92556 A29 1.88237 0.00040 0.00000 0.00401 0.00401 1.88639 A30 1.91027 0.00075 0.00000 0.00206 0.00203 1.91230 A31 1.89765 -0.00035 0.00000 0.00238 0.00237 1.90001 A32 1.88612 0.00034 0.00000 0.00434 0.00434 1.89046 A33 1.92399 0.00018 0.00000 0.00167 0.00167 1.92566 A34 1.92724 -0.00036 0.00000 -0.00321 -0.00321 1.92403 A35 1.93097 0.00016 0.00000 0.00140 0.00140 1.93236 A36 1.89727 0.00000 0.00000 -0.00083 -0.00083 1.89644 A37 1.89421 0.00003 0.00000 0.00208 0.00207 1.89628 A38 1.88926 -0.00001 0.00000 -0.00111 -0.00111 1.88814 A39 1.97935 0.00031 0.00000 0.00148 0.00146 1.98081 A40 2.13042 0.00119 0.00000 0.00479 0.00476 2.13518 A41 2.17305 -0.00150 0.00000 -0.00592 -0.00595 2.16710 A42 1.93257 -0.00030 0.00000 -0.00157 -0.00158 1.93100 A43 2.10673 -0.00023 0.00000 -0.00156 -0.00156 2.10517 A44 2.24360 0.00053 0.00000 0.00321 0.00321 2.24680 A45 1.98827 0.00065 0.00000 0.00273 0.00273 1.99100 A46 2.08721 -0.00016 0.00000 -0.00070 -0.00070 2.08651 A47 2.20761 -0.00048 0.00000 -0.00199 -0.00199 2.20562 A48 2.11780 -0.00051 0.00000 -0.00206 -0.00206 2.11574 A49 2.09609 -0.00009 0.00000 -0.00042 -0.00042 2.09567 A50 2.06929 0.00060 0.00000 0.00249 0.00249 2.07177 A51 2.11159 -0.00034 0.00000 -0.00135 -0.00135 2.11023 A52 2.09601 0.00043 0.00000 0.00235 0.00235 2.09836 A53 2.07542 -0.00010 0.00000 -0.00096 -0.00096 2.07447 A54 2.09440 -0.00061 0.00000 -0.00254 -0.00254 2.09186 A55 2.10054 -0.00026 0.00000 -0.00224 -0.00224 2.09830 A56 2.08821 0.00087 0.00000 0.00478 0.00478 2.09299 A57 2.09713 -0.00046 0.00000 -0.00194 -0.00194 2.09518 A58 2.10074 -0.00080 0.00000 -0.00329 -0.00329 2.09745 A59 2.08532 0.00126 0.00000 0.00523 0.00523 2.09055 A60 2.09591 -0.00090 0.00000 -0.00390 -0.00390 2.09200 A61 2.08823 0.00089 0.00000 0.00469 0.00468 2.09292 A62 2.09905 0.00001 0.00000 -0.00078 -0.00078 2.09826 A63 2.10982 -0.00001 0.00000 0.00009 0.00009 2.10991 A64 2.08094 0.00038 0.00000 0.00231 0.00231 2.08325 A65 2.09240 -0.00038 0.00000 -0.00241 -0.00241 2.08999 A66 2.10196 0.00126 0.00000 0.00500 0.00500 2.10696 A67 2.14143 -0.00087 0.00000 -0.00353 -0.00353 2.13789 A68 2.03966 -0.00039 0.00000 -0.00144 -0.00144 2.03822 A69 2.09578 -0.00020 0.00000 -0.00078 -0.00078 2.09500 A70 2.08856 0.00030 0.00000 0.00162 0.00162 2.09017 A71 2.09883 -0.00010 0.00000 -0.00081 -0.00082 2.09801 A72 2.07182 -0.00064 0.00000 -0.00258 -0.00259 2.06924 A73 2.07506 0.00009 0.00000 0.00034 0.00034 2.07539 A74 2.13630 0.00055 0.00000 0.00225 0.00225 2.13855 A75 2.06308 -0.00035 0.00000 -0.00159 -0.00159 2.06149 A76 2.09698 0.00057 0.00000 0.00327 0.00327 2.10025 A77 2.12313 -0.00022 0.00000 -0.00168 -0.00168 2.12145 A78 2.08072 -0.00004 0.00000 -0.00019 -0.00019 2.08053 A79 2.12286 -0.00025 0.00000 -0.00161 -0.00161 2.12125 A80 2.07960 0.00029 0.00000 0.00180 0.00180 2.08140 A81 2.08367 -0.00085 0.00000 -0.00342 -0.00342 2.08025 A82 2.04869 0.00043 0.00000 0.00167 0.00167 2.05035 A83 2.15083 0.00043 0.00000 0.00175 0.00175 2.15257 A84 3.13962 0.00012 0.00000 0.00675 0.00675 3.14638 A85 3.14442 -0.00014 0.00000 -0.00788 -0.00788 3.13654 D1 -0.00067 -0.00001 0.00000 -0.00229 -0.00230 -0.00297 D2 3.11304 0.00013 0.00000 0.01110 0.01115 3.12420 D3 0.00675 0.00001 0.00000 0.00135 0.00135 0.00811 D4 -3.11108 -0.00006 0.00000 -0.00189 -0.00189 -3.11297 D5 1.16727 0.00090 0.00000 0.06024 0.06024 1.22751 D6 -0.94057 0.00147 0.00000 0.07202 0.07201 -0.86856 D7 -3.03695 0.00086 0.00000 0.06453 0.06454 -2.97241 D8 0.00300 0.00001 0.00000 0.00014 0.00014 0.00314 D9 3.11201 -0.00002 0.00000 0.00047 0.00047 3.11248 D10 -0.00497 0.00006 0.00000 0.00216 0.00215 -0.00282 D11 -3.13905 0.00013 0.00000 0.00457 0.00456 -3.13449 D12 -3.10975 0.00001 0.00000 0.00148 0.00148 -3.10828 D13 0.03935 0.00008 0.00000 0.00389 0.00388 0.04324 D14 -1.57429 0.00008 0.00000 0.00766 0.00766 -1.56663 D15 2.56207 0.00020 0.00000 0.01230 0.01229 2.57436 D16 0.52486 0.00009 0.00000 0.01191 0.01191 0.53677 D17 1.52704 0.00008 0.00000 0.00820 0.00820 1.53524 D18 -0.61978 0.00020 0.00000 0.01284 0.01283 -0.60695 D19 -2.65700 0.00009 0.00000 0.01245 0.01245 -2.64454 D20 -0.00019 -0.00007 0.00000 -0.00237 -0.00236 -0.00256 D21 3.13313 -0.00001 0.00000 -0.00037 -0.00037 3.13276 D22 -0.00267 0.00010 0.00000 0.00362 0.00361 0.00095 D23 -3.13585 0.00004 0.00000 0.00159 0.00159 -3.13426 D24 0.00447 -0.00008 0.00000 -0.00329 -0.00330 0.00116 D25 3.13824 -0.00016 0.00000 -0.00584 -0.00585 3.13238 D26 -0.00563 0.00000 0.00000 0.00258 0.00258 -0.00305 D27 -3.11855 -0.00019 0.00000 -0.01139 -0.01136 -3.12991 D28 0.01114 0.00001 0.00000 -0.00151 -0.00151 0.00963 D29 3.13872 0.00004 0.00000 0.00133 0.00134 3.14005 D30 0.87197 0.00097 0.00000 0.06273 0.06273 0.93469 D31 2.98704 -0.00002 0.00000 0.04917 0.04916 3.03620 D32 -1.17523 0.00027 0.00000 0.05161 0.05161 -1.12362 D33 3.00687 0.00064 0.00000 0.05659 0.05660 3.06346 D34 -1.16125 -0.00035 0.00000 0.04303 0.04303 -1.11822 D35 0.95967 -0.00006 0.00000 0.04548 0.04548 1.00516 D36 -1.19035 0.00055 0.00000 0.05451 0.05452 -1.13584 D37 0.92472 -0.00044 0.00000 0.04096 0.04095 0.96567 D38 3.04564 -0.00016 0.00000 0.04340 0.04340 3.08904 D39 -1.04384 -0.00045 0.00000 -0.01415 -0.01414 -1.05798 D40 1.09267 -0.00029 0.00000 -0.02029 -0.02026 1.07241 D41 -3.12714 -0.00051 0.00000 -0.01962 -0.01960 3.13644 D42 3.12451 -0.00003 0.00000 -0.00446 -0.00448 3.12003 D43 -1.02217 0.00012 0.00000 -0.01059 -0.01060 -1.03276 D44 1.04121 -0.00009 0.00000 -0.00992 -0.00994 1.03126 D45 1.01225 0.00028 0.00000 -0.00350 -0.00351 1.00874 D46 -3.13442 0.00043 0.00000 -0.00963 -0.00963 3.13913 D47 -1.07105 0.00022 0.00000 -0.00896 -0.00897 -1.08002 D48 -0.02489 -0.00007 0.00000 0.02651 0.02653 0.00164 D49 3.13503 -0.00009 0.00000 0.02452 0.02453 -3.12362 D50 2.05802 0.00028 0.00000 0.03034 0.03035 2.08837 D51 -1.06524 0.00025 0.00000 0.02835 0.02835 -1.03690 D52 -2.11622 0.00017 0.00000 0.02705 0.02703 -2.08919 D53 1.04369 0.00015 0.00000 0.02505 0.02503 1.06873 D54 1.00616 -0.00041 0.00000 0.00043 0.00042 1.00658 D55 3.10286 -0.00052 0.00000 -0.00159 -0.00159 3.10127 D56 -1.08912 -0.00067 0.00000 -0.00415 -0.00416 -1.09328 D57 -1.14610 0.00073 0.00000 0.01466 0.01467 -1.13143 D58 0.95060 0.00062 0.00000 0.01265 0.01265 0.96325 D59 3.04180 0.00048 0.00000 0.01008 0.01009 3.05189 D60 3.08040 0.00010 0.00000 0.00689 0.00689 3.08728 D61 -1.10609 -0.00002 0.00000 0.00487 0.00487 -1.10122 D62 0.98512 -0.00016 0.00000 0.00231 0.00230 0.98742 D63 2.36600 0.00005 0.00000 0.02371 0.02371 2.38971 D64 -0.80664 0.00024 0.00000 0.03878 0.03877 -0.76788 D65 -1.75899 0.00003 0.00000 0.01677 0.01677 -1.74222 D66 1.35155 0.00023 0.00000 0.03183 0.03183 1.38338 D67 0.30489 0.00023 0.00000 0.02328 0.02329 0.32818 D68 -2.86775 0.00042 0.00000 0.03834 0.03834 -2.82941 D69 -0.01140 -0.00002 0.00000 -0.00027 -0.00027 -0.01167 D70 -3.13784 -0.00006 0.00000 -0.00336 -0.00336 -3.14120 D71 3.10407 0.00005 0.00000 0.00321 0.00321 3.10729 D72 -0.02236 0.00000 0.00000 0.00012 0.00012 -0.02224 D73 2.88869 -0.00006 0.00000 -0.00398 -0.00398 2.88472 D74 -0.25710 -0.00002 0.00000 -0.00179 -0.00179 -0.25889 D75 -0.26883 -0.00001 0.00000 -0.00070 -0.00071 -0.26954 D76 2.86856 0.00003 0.00000 0.00148 0.00148 2.87004 D77 3.12638 0.00006 0.00000 0.00295 0.00295 3.12933 D78 -0.03512 0.00010 0.00000 0.00521 0.00521 -0.02991 D79 -0.01107 0.00002 0.00000 0.00080 0.00080 -0.01027 D80 3.11061 0.00007 0.00000 0.00306 0.00306 3.11368 D81 -3.12909 -0.00006 0.00000 -0.00324 -0.00325 -3.13233 D82 0.00616 -0.00011 0.00000 -0.00551 -0.00551 0.00065 D83 0.00842 -0.00003 0.00000 -0.00113 -0.00113 0.00729 D84 -3.13952 -0.00008 0.00000 -0.00339 -0.00339 3.14027 D85 0.00567 0.00001 0.00000 0.00042 0.00042 0.00609 D86 3.13801 0.00002 0.00000 0.00093 0.00093 3.13894 D87 -3.11624 -0.00005 0.00000 -0.00185 -0.00185 -3.11809 D88 0.01610 -0.00003 0.00000 -0.00134 -0.00134 0.01476 D89 3.14157 -0.00003 0.00000 -0.00142 -0.00142 3.14015 D90 0.00254 -0.00003 0.00000 -0.00134 -0.00134 0.00120 D91 0.00916 -0.00004 0.00000 -0.00189 -0.00189 0.00727 D92 -3.12987 -0.00004 0.00000 -0.00181 -0.00181 -3.13168 D93 3.13901 0.00002 0.00000 0.00110 0.00110 3.14011 D94 -0.00067 0.00006 0.00000 0.00296 0.00296 0.00229 D95 -0.00515 0.00002 0.00000 0.00102 0.00102 -0.00413 D96 3.13836 0.00006 0.00000 0.00288 0.00288 3.14124 D97 -0.00041 0.00001 0.00000 0.00022 0.00022 -0.00019 D98 -3.13561 0.00005 0.00000 0.00248 0.00248 -3.13313 D99 3.13926 -0.00003 0.00000 -0.00164 -0.00164 3.13762 D100 0.00405 0.00001 0.00000 0.00062 0.00061 0.00467 D101 -3.12606 -0.00002 0.00000 -0.00181 -0.00181 -3.12787 D102 0.00933 0.00012 0.00000 0.00456 0.00456 0.01390 D103 -0.00175 -0.00001 0.00000 0.00005 0.00005 -0.00170 D104 3.13364 0.00014 0.00000 0.00642 0.00643 3.14006 D105 -0.01417 0.00009 0.00000 0.00423 0.00423 -0.00995 D106 3.12518 0.00004 0.00000 0.00176 0.00176 3.12694 D107 -3.13805 0.00005 0.00000 0.00224 0.00224 -3.13582 D108 0.00130 0.00000 0.00000 -0.00023 -0.00023 0.00107 D109 -3.14020 -0.00003 0.00000 -0.00116 -0.00116 -3.14136 D110 0.00108 0.00000 0.00000 0.00005 0.00005 0.00113 D111 0.00763 -0.00017 0.00000 -0.00758 -0.00758 0.00006 D112 -3.13427 -0.00014 0.00000 -0.00637 -0.00636 -3.14064 D113 3.14145 0.00003 0.00000 0.00124 0.00125 -3.14049 D114 -0.00156 0.00004 0.00000 0.00177 0.00177 0.00021 D115 0.00017 0.00000 0.00000 0.00002 0.00003 0.00020 D116 3.14035 0.00001 0.00000 0.00055 0.00055 3.14090 D117 -0.00065 -0.00001 0.00000 -0.00020 -0.00020 -0.00085 D118 -3.14104 -0.00002 0.00000 -0.00086 -0.00087 3.14128 D119 -3.14081 -0.00002 0.00000 -0.00074 -0.00074 -3.14154 D120 0.00199 -0.00003 0.00000 -0.00140 -0.00140 0.00059 D121 3.13930 -0.00005 0.00000 -0.00212 -0.00212 3.13718 D122 -0.00010 0.00001 0.00000 0.00031 0.00031 0.00022 D123 -0.00347 -0.00003 0.00000 -0.00147 -0.00147 -0.00494 D124 3.14032 0.00002 0.00000 0.00096 0.00096 3.14128 Item Value Threshold Converged? Maximum Force 0.004719 0.000002 NO RMS Force 0.000730 0.000001 NO Maximum Displacement 0.196284 0.000006 NO RMS Displacement 0.052323 0.000004 NO Predicted change in Energy=-4.379679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.005766 7.912697 6.676307 2 9 0 -1.973066 10.875983 2.815517 3 9 0 2.358306 9.343551 -0.099750 4 8 0 1.067183 8.380649 4.451591 5 7 0 1.121659 11.182657 5.106734 6 7 0 2.134574 10.891652 5.971162 7 7 0 2.727563 12.601138 4.606849 8 7 0 -0.498772 7.372972 6.486614 9 7 0 3.811112 4.300749 12.012947 10 6 0 3.068011 11.768113 5.631826 11 6 0 1.500303 12.201768 4.304469 12 6 0 -0.109938 10.411470 5.116952 13 6 0 -0.065076 9.174390 4.162080 14 6 0 -1.374480 8.322033 4.358409 15 6 0 -1.402902 7.099488 3.417747 16 6 0 -1.489846 7.860185 5.791725 17 6 0 -2.205923 7.226824 8.044221 18 6 0 -0.877409 7.012165 7.770741 19 6 0 3.013474 4.759706 11.299761 20 6 0 0.122846 6.441397 8.689924 21 6 0 -0.126147 6.347092 10.071459 22 6 0 0.814526 5.795258 10.929086 23 6 0 2.039146 5.328263 10.418214 24 6 0 2.303326 5.424829 9.041314 25 6 0 1.352995 5.975784 8.191933 26 6 0 0.065896 9.646693 2.709824 27 6 0 1.168908 9.273045 1.933040 28 6 0 1.281421 9.722731 0.623202 29 6 0 0.331360 10.545879 0.031725 30 6 0 -0.772173 10.927982 0.793044 31 6 0 -0.881851 10.476287 2.100998 32 1 0 4.020789 11.811853 6.142216 33 1 0 0.859240 12.614726 3.538915 34 1 0 0.898444 7.960304 5.317021 35 1 0 -2.231800 8.960792 4.133463 36 1 0 -2.753684 7.007061 8.948528 37 1 0 -1.055636 6.722153 10.485541 38 1 0 0.612058 5.730302 11.992394 39 1 0 3.246921 5.065765 8.645114 40 1 0 1.555383 6.042109 7.129808 41 1 0 1.931746 8.633693 2.356324 42 1 0 0.455201 10.876327 -0.993075 43 1 0 -1.546435 11.568949 0.387280 44 1 0 -0.937496 11.067171 4.844483 45 1 0 -0.256680 10.077924 6.144362 46 1 0 -0.524975 6.471729 3.584720 47 1 0 -2.299680 6.502313 3.600906 48 1 0 -1.412021 7.416413 2.372292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.975262 0.000000 3 F 8.759883 5.441315 0.000000 4 O 4.664467 4.259877 4.827928 0.000000 5 N 5.494710 3.862778 5.658541 2.878095 0.000000 6 N 5.982850 5.179870 6.269182 3.123068 1.363054 7 N 7.689941 5.317984 5.735879 4.538005 2.200204 8 N 2.571440 5.284088 7.444882 2.758432 4.363894 9 N 9.380603 12.699730 13.200679 9.019358 10.113832 10 C 7.269521 5.842941 6.263637 4.107454 2.099230 11 C 6.657808 4.004870 5.320030 3.848402 1.351143 12 C 4.130529 2.997270 5.869128 2.439786 1.453157 13 C 4.069504 2.889478 4.905568 1.412746 2.516714 14 C 2.863791 3.043269 5.903590 2.444143 3.869609 15 C 3.721384 3.866482 5.617409 2.968422 5.089043 16 C 1.755920 4.264547 7.191532 2.933469 4.281121 17 C 1.726661 6.380433 9.572721 4.995150 5.945607 18 C 2.557078 6.378385 8.823256 4.083006 5.337248 19 C 8.218816 11.586925 12.304054 7.987284 9.120683 20 C 4.000948 7.652912 9.522507 4.755621 6.026311 21 C 4.719150 8.750466 10.890582 6.094448 7.041889 22 C 6.096254 9.970680 11.687980 6.978970 7.938400 23 C 6.792077 10.231132 11.262858 6.772175 7.957860 24 C 6.322121 9.314675 9.945776 5.597363 7.073178 25 C 5.004753 7.998780 9.005805 4.455919 6.056691 26 C 5.307997 2.383210 3.638784 2.374699 3.036280 27 C 6.463515 3.635956 2.356242 2.673915 3.704212 28 C 7.635200 4.089978 1.351339 4.062468 4.717941 29 C 7.887999 3.628891 2.360378 4.976432 5.175498 30 C 6.978084 2.352710 3.620414 4.822562 4.717985 31 C 5.658309 1.364201 4.077377 3.703475 3.680688 32 H 8.053642 6.918749 6.915093 4.832718 3.142144 33 H 6.847669 3.401249 5.117389 4.336315 2.139566 34 H 4.134342 4.796278 5.778060 0.976796 3.236913 35 H 2.857198 2.339205 6.255851 3.364679 4.138795 36 H 2.459006 7.293267 10.651899 6.058730 6.871191 37 H 4.441922 8.770705 11.426947 6.607989 7.319035 38 H 6.790603 10.834020 12.740679 8.005947 8.797737 39 H 7.146840 9.746338 9.775569 5.772811 7.379244 40 H 4.950641 7.377629 7.988161 3.588865 5.541316 41 H 6.600084 4.526177 2.591940 2.280711 3.836432 42 H 8.920808 4.516841 2.601776 6.020575 6.143751 43 H 7.419548 2.560967 4.520686 5.789205 5.435182 44 H 4.193330 2.285971 6.186972 3.374982 2.078998 45 H 3.539582 3.829373 6.809287 2.738399 2.048640 46 H 4.217657 4.699584 5.489625 2.632567 5.217353 47 H 3.456275 4.455614 6.592747 3.948110 5.989883 48 H 4.616369 3.532682 4.903083 3.376342 5.299179 6 7 8 9 10 6 N 0.000000 7 N 2.266125 0.000000 8 N 4.425078 6.424677 0.000000 9 N 9.096920 11.176798 7.652059 0.000000 10 C 1.324627 1.363969 5.724498 9.850504 0.000000 11 C 2.212819 1.325555 5.663509 11.277703 2.099439 12 C 2.449098 3.620257 3.355538 10.013505 3.493557 13 C 3.325692 4.442888 2.972651 10.020644 4.324787 14 C 4.638682 5.932893 2.489345 10.082313 5.764788 15 C 5.780499 6.981608 3.210948 10.435341 6.832808 16 C 4.728469 6.455006 1.304789 8.914782 6.005958 17 C 6.047186 8.064617 2.315570 7.779294 7.365958 18 C 5.230770 7.364961 1.386553 6.879703 6.539139 19 C 8.171120 10.313334 6.506260 1.164260 9.013669 20 C 5.589588 7.835717 2.471602 5.406308 6.811745 21 C 6.525054 8.781726 3.747318 4.843439 7.700679 22 C 7.231652 9.484218 4.893822 3.519636 8.295430 23 C 7.122969 9.334912 5.106794 2.595924 8.089484 24 C 6.272198 8.446529 4.263040 3.516756 7.242003 25 C 5.450547 7.657518 2.879113 4.842337 6.560984 26 C 4.057792 4.405896 4.444412 11.364587 4.695872 27 C 4.456324 4.544762 5.208308 11.545973 4.849018 28 C 5.540299 5.123085 6.562778 12.865594 5.697526 29 C 6.216755 5.558564 7.240307 13.952060 6.351712 30 C 5.938299 5.439918 6.717855 13.813505 6.234312 31 C 4.924380 4.880795 5.386181 12.586020 5.453162 32 H 2.105668 2.157025 6.344188 9.535520 1.081757 33 H 3.242111 2.152045 6.165153 12.232947 3.158433 34 H 3.247880 5.038587 1.914451 8.167705 4.393806 35 H 5.115719 6.170210 3.325940 10.969004 6.181759 36 H 6.917357 8.954771 3.358502 7.733778 8.219505 37 H 6.924001 9.134226 4.089631 5.646362 8.125561 38 H 8.075446 10.306794 5.852002 3.503996 9.107343 39 H 6.506020 8.564996 4.900260 3.499408 7.350740 40 H 5.019561 7.124618 2.530702 5.653821 6.108937 41 H 4.266915 4.630206 4.955414 10.749734 4.673820 42 H 7.163876 6.284724 8.314404 14.955165 7.177142 43 H 6.722224 6.094033 7.477012 14.720264 6.988423 44 H 3.276862 3.980224 4.066470 10.941691 4.141898 45 H 2.531847 4.199555 2.737245 9.184931 3.764705 46 H 5.683663 7.013801 3.038736 9.723673 6.719515 47 H 6.674355 7.967481 3.511214 10.627845 7.788799 48 H 6.132494 7.000769 4.214683 11.398715 7.045037 11 12 13 14 15 11 C 0.000000 12 C 2.541294 0.000000 13 C 3.411115 1.563381 0.000000 14 C 4.829041 2.557381 1.574673 0.000000 15 C 5.937015 3.940594 2.578571 1.542812 0.000000 16 C 5.477433 2.978006 2.532360 1.510301 2.494392 17 C 7.243751 4.806664 4.842237 3.933953 4.697374 18 C 6.678364 4.380283 4.284569 3.688745 4.385467 19 C 10.325120 8.940093 8.939429 8.951351 9.333011 20 C 7.369633 5.346194 5.292063 4.953867 5.527824 21 C 8.377395 6.408320 6.551191 6.172330 6.816750 22 C 9.241170 7.479636 7.614762 7.372255 7.939661 23 C 9.214842 7.652511 7.639349 7.572102 7.999467 24 C 8.307193 6.789039 6.593592 6.621907 6.940110 25 C 7.341455 5.592047 5.336827 5.257367 5.625880 26 C 3.335989 2.531811 1.532733 2.558757 3.024364 27 C 3.782977 3.615073 2.549719 3.640832 3.680069 28 C 4.443564 4.754370 3.825884 4.792446 4.679367 29 C 4.729137 5.106109 4.370123 5.155150 5.133266 30 C 4.372274 4.404716 3.863350 4.457081 4.684469 31 C 3.675218 3.113845 2.571015 3.159018 3.661706 32 H 3.143597 4.480530 5.250852 6.668564 7.684110 33 H 1.080541 2.878167 3.616436 4.907982 5.962367 34 H 4.401990 2.658021 1.932942 2.493184 3.105550 35 H 4.945883 2.752093 2.177415 1.092526 2.159578 36 H 8.163864 5.767180 5.902204 4.969964 5.694093 37 H 8.646657 6.582336 6.854257 6.340585 7.086373 38 H 10.088263 8.349030 8.581029 8.303080 8.913995 39 H 8.533136 7.231389 6.924429 7.094820 7.285757 40 H 6.776945 5.090795 4.609173 4.632796 4.863013 41 H 4.088101 3.866527 2.745980 3.877706 3.821031 42 H 5.559946 6.153691 5.453706 6.205686 6.096919 43 H 5.002744 5.076720 4.709295 5.132436 5.401890 44 H 2.742589 1.090429 2.193037 2.821880 4.242015 45 H 3.314048 1.090118 2.186899 2.742673 4.197539 46 H 6.119897 4.247534 2.801647 2.178045 1.092116 47 H 6.886121 4.730208 3.528224 2.177427 1.092875 48 H 5.925754 4.266022 2.847470 2.183167 1.092474 16 17 18 19 20 16 C 0.000000 17 C 2.446967 0.000000 18 C 2.238463 1.373251 0.000000 19 C 7.760884 6.627769 5.715464 0.000000 20 C 3.607394 2.541061 1.473494 4.242060 0.000000 21 C 4.739751 3.034648 2.509984 3.726358 1.406958 22 C 5.997210 4.415308 3.784000 2.458687 2.431001 23 C 6.345771 5.221206 4.283799 1.431677 2.810384 24 C 5.556883 4.957289 3.775059 2.459122 2.431333 25 C 4.170577 3.775291 2.495234 3.727550 1.406434 26 C 3.887166 6.282731 5.783030 10.312995 6.785186 27 C 4.894343 7.274822 6.586178 10.559740 7.400537 28 C 6.153262 8.571035 7.943238 11.900443 8.785297 29 C 6.611153 9.036261 8.593057 12.947670 9.584083 30 C 5.908743 8.266424 8.002059 12.758129 9.126402 31 C 4.564550 6.901744 6.644256 11.509566 7.791258 32 H 6.790113 7.963169 7.048507 8.794756 7.108205 33 H 5.761859 7.663060 7.232772 11.250458 8.073733 34 H 2.437068 4.196750 3.173856 7.107064 3.779564 35 H 2.124069 4.278007 4.342961 9.824350 5.714284 36 H 3.505782 1.079865 2.215314 6.621104 2.943004 37 H 4.849285 2.745523 2.736058 4.590405 2.166076 38 H 6.884962 5.076285 4.656613 2.681156 3.413399 39 H 6.195771 5.896165 4.643609 2.682409 3.413828 40 H 3.790684 4.048102 2.696346 4.599901 2.155355 41 H 4.909948 7.172988 6.311625 9.806272 6.942101 42 H 7.675535 10.103127 9.670164 13.966805 10.655493 43 H 6.554858 8.827101 8.702148 13.647008 9.900111 44 H 3.389265 5.157081 5.000966 9.852152 6.108152 45 H 2.561917 3.941799 3.525520 8.096634 4.455138 46 H 2.780227 4.825237 4.235452 8.658724 5.146232 47 H 2.701729 4.502972 4.435124 9.515180 5.636528 48 H 3.448987 5.730357 5.439896 10.312264 6.574111 21 22 23 24 25 21 C 0.000000 22 C 1.387412 0.000000 23 C 2.418005 1.406687 0.000000 24 C 2.795373 2.432576 1.405336 0.000000 25 C 2.420403 2.795451 2.417936 1.388571 0.000000 26 C 8.069567 9.107704 9.053277 7.932086 6.722032 27 C 8.744840 9.651395 9.397702 8.162306 7.076691 28 C 10.131424 11.038763 10.762330 9.506885 8.445734 29 C 10.891987 11.897661 11.748157 10.549242 9.408427 30 C 10.367781 11.471783 11.484958 10.381587 9.153369 31 C 9.008306 10.135328 10.208352 9.155904 7.896110 32 H 7.905672 8.330287 8.015486 7.221394 6.736333 33 H 9.106501 10.055933 10.090069 9.168228 8.122187 34 H 5.124151 6.015791 5.852436 4.719395 3.522791 35 H 6.820924 8.092046 8.422253 7.560252 6.183220 36 H 2.932658 4.257135 5.286734 5.299568 4.301253 37 H 1.084474 2.133864 3.394869 3.879622 3.408696 38 H 2.148341 1.084360 2.162466 3.415051 3.879788 39 H 3.879929 3.415440 2.161368 1.084561 2.149526 40 H 3.402039 3.878701 3.399591 2.143434 1.083268 41 H 8.305827 9.099293 8.713866 7.424552 6.438460 42 H 11.969789 12.964733 12.787002 11.568205 10.449198 43 H 11.093617 12.249055 12.345939 11.289960 10.030095 44 H 7.089337 8.239238 8.535920 7.742890 6.509531 45 H 5.418324 6.510169 6.789396 6.049566 4.859131 46 H 6.500184 7.496105 7.387752 6.234558 4.999915 47 H 6.827620 7.993775 8.165751 7.207405 5.890399 48 H 7.878711 8.989125 9.000432 7.889618 6.602192 26 27 28 29 30 26 C 0.000000 27 C 1.399872 0.000000 28 C 2.416045 1.389443 0.000000 29 C 2.837468 2.436512 1.389256 0.000000 30 C 2.453183 2.793958 2.387200 1.394057 0.000000 31 C 1.398971 2.383614 2.726073 2.399712 1.388092 32 H 5.666605 5.682952 6.506004 7.249323 7.236529 33 H 3.182138 3.720424 4.128347 4.105991 3.611982 34 H 3.214735 3.639748 5.028395 5.911103 5.662547 35 H 2.788658 4.062533 5.024461 5.089847 4.142311 36 H 7.337514 8.350957 9.641991 10.077207 9.263472 37 H 8.382872 9.197876 10.570290 11.217259 10.569477 38 H 10.089723 10.679500 12.068391 12.896751 12.424066 39 H 8.144414 8.189706 9.481645 10.617090 10.591209 40 H 5.894731 6.131452 7.480505 8.494996 8.333297 41 H 2.152331 1.081602 2.147705 3.409025 3.875407 42 H 3.921100 3.412044 2.150762 1.083858 2.167796 43 H 3.418903 3.877324 3.385403 2.167766 1.083959 44 H 2.753420 4.016507 4.954829 5.004437 4.057199 45 H 3.476502 4.518336 5.742397 6.158661 5.442879 46 H 3.345888 3.666695 4.754226 5.473187 5.264290 47 H 4.034489 4.742344 5.662340 6.000987 5.459295 48 H 2.696723 3.209551 3.953865 4.279158 3.903146 31 32 33 34 35 31 C 0.000000 32 H 6.492385 0.000000 33 H 3.109972 4.173389 0.000000 34 H 4.454484 5.026373 4.982654 0.000000 35 H 2.872281 7.159505 4.822784 3.492881 0.000000 36 H 7.901136 8.766693 8.588541 5.237800 5.222478 37 H 9.188269 8.398787 9.308318 5.662601 6.836941 38 H 11.072301 9.101060 10.904939 7.043829 8.960268 39 H 9.441714 7.236924 9.421311 4.996989 8.095840 40 H 7.133791 6.351655 7.521863 2.719786 5.642655 41 H 3.372932 5.366356 4.289220 3.207318 4.538759 42 H 3.394264 8.031252 4.870750 6.965412 6.096773 43 H 2.138320 8.010761 4.100454 6.580433 4.615853 44 H 2.806947 5.179118 2.706972 3.639587 2.572470 45 H 4.110757 4.615546 3.803814 2.550121 3.031963 46 H 4.285472 7.464696 6.297187 2.691253 3.067541 47 H 4.477994 8.637002 6.880713 3.911366 2.516415 48 H 3.117292 7.940255 5.791554 3.782260 2.481706 36 37 38 39 40 36 H 0.000000 37 H 2.308018 0.000000 38 H 4.714176 2.456742 0.000000 39 H 6.314107 4.964151 4.311426 0.000000 40 H 4.775661 4.305906 4.963046 2.471983 0.000000 41 H 8.249626 8.869194 10.150128 7.349059 5.444640 42 H 11.140181 12.300342 13.968844 11.595302 9.516370 43 H 9.775645 11.211922 13.169190 11.552467 9.253590 44 H 6.051959 7.121423 9.054055 8.244453 6.057095 45 H 4.850626 5.544850 7.338664 6.606869 4.532381 46 H 5.833024 6.925724 8.516546 6.466183 4.132810 47 H 5.390543 6.999584 8.915789 7.633642 5.246566 48 H 6.724173 8.150694 9.974278 8.159631 5.773054 41 42 43 44 45 41 H 0.000000 42 H 4.292793 0.000000 43 H 4.958892 2.528172 0.000000 44 H 4.510576 6.004425 4.526506 0.000000 45 H 4.606977 7.217149 6.085279 1.769691 0.000000 46 H 3.495500 6.427864 6.103168 4.782809 4.430394 47 H 4.898645 6.915637 6.046947 4.923409 4.840249 48 H 3.558483 5.175251 4.604552 4.434516 4.758883 46 47 48 46 H 0.000000 47 H 1.775042 0.000000 48 H 1.774615 1.770030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275733 0.0721598 0.0651341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.5307094070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= 0.043906 -0.014977 0.020530 Rot= 0.999999 0.000621 0.000467 -0.000872 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3691. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1436 983. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 3691. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3167 1518. Error on total polarization charges = 0.01084 SCF Done: E(RB3LYP) = -1795.44377953 A.U. after 11 cycles NFock= 11 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 0.001053711 -0.000413673 -0.000486970 2 9 -0.000194399 -0.000460362 -0.000370242 3 9 0.000921900 -0.000337222 -0.000550920 4 8 0.002384134 0.002237803 -0.002771356 5 7 0.002850753 0.000665367 0.001043298 6 7 -0.000601225 -0.001307103 0.001170637 7 7 0.000914043 0.001493544 -0.000494080 8 7 -0.000810969 -0.001151978 0.001056508 9 7 -0.000114949 -0.000211428 0.000209867 10 6 -0.002388524 -0.000020406 -0.001728589 11 6 -0.000164555 -0.000576553 0.000561209 12 6 -0.000491427 -0.000033017 -0.000264118 13 6 -0.000341818 0.000250544 0.000099310 14 6 0.000462552 -0.000199953 -0.000497857 15 6 -0.000333404 -0.000038482 -0.000139062 16 6 -0.002915792 0.001175583 0.000199655 17 6 0.000405286 0.000036187 -0.000240663 18 6 0.000235999 -0.000259011 0.000773154 19 6 0.000423832 0.000329576 -0.000320151 20 6 0.000160588 -0.000094139 -0.000029126 21 6 -0.000130510 0.000131413 -0.000210723 22 6 0.000359962 -0.000192645 0.000083194 23 6 -0.000507380 -0.000016179 0.000157603 24 6 0.000336245 -0.000201099 0.000164485 25 6 -0.000394224 0.000189753 0.000102550 26 6 0.000193512 -0.000518941 0.000310312 27 6 -0.000038824 -0.000222262 0.000089416 28 6 -0.001390340 0.000527940 0.000940167 29 6 0.000533418 -0.000205899 -0.000295803 30 6 -0.000181714 0.000002834 0.000169403 31 6 -0.000453429 0.000100851 0.000127797 32 1 -0.000208388 -0.000068485 -0.000085695 33 1 0.000287494 0.000215382 0.000040753 34 1 -0.000453579 -0.001062011 0.001439969 35 1 -0.000106604 0.000092879 -0.000085363 36 1 -0.000018749 0.000020234 -0.000097996 37 1 0.000005808 -0.000014625 -0.000039679 38 1 0.000023474 -0.000012014 -0.000064104 39 1 -0.000081198 0.000017706 0.000052215 40 1 0.000057481 -0.000131685 0.000032036 41 1 0.000090873 -0.000119404 0.000115097 42 1 -0.000108326 0.000034565 0.000038805 43 1 0.000024003 0.000013202 -0.000067814 44 1 0.000493100 0.000223469 0.000071979 45 1 0.000345194 0.000113590 -0.000253964 46 1 -0.000044936 0.000006197 -0.000011675 47 1 -0.000078457 -0.000078707 -0.000009515 48 1 -0.000009644 0.000068664 0.000066049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002915792 RMS 0.000708971 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 0.002867458 RMS 0.000586604 Search for a local minimum. Step number 2 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.43D-04 DEPred=-4.38D-04 R= 5.54D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D-01 6.7548D-01 Trust test= 5.54D-01 RLast= 2.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00225 0.00230 0.00233 0.00385 0.00653 Eigenvalues --- 0.00994 0.01109 0.01161 0.01279 0.01404 Eigenvalues --- 0.01599 0.01605 0.01652 0.01678 0.01738 Eigenvalues --- 0.01918 0.02015 0.02022 0.02086 0.02092 Eigenvalues --- 0.02112 0.02117 0.02128 0.02129 0.02158 Eigenvalues --- 0.02161 0.02162 0.02168 0.02181 0.02192 Eigenvalues --- 0.02194 0.02209 0.02219 0.02226 0.02287 Eigenvalues --- 0.02398 0.02453 0.02491 0.04113 0.04292 Eigenvalues --- 0.04632 0.05029 0.05363 0.05507 0.05561 Eigenvalues --- 0.05806 0.06589 0.07189 0.09613 0.12828 Eigenvalues --- 0.15541 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16395 Eigenvalues --- 0.17278 0.17667 0.18599 0.21986 0.22086 Eigenvalues --- 0.22376 0.22845 0.23375 0.23538 0.23653 Eigenvalues --- 0.23812 0.24426 0.24513 0.24678 0.24994 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25279 0.26451 0.28205 0.28736 Eigenvalues --- 0.29255 0.30341 0.31888 0.33211 0.34327 Eigenvalues --- 0.34381 0.34467 0.34500 0.34593 0.34707 Eigenvalues --- 0.35272 0.35361 0.35371 0.35388 0.35447 Eigenvalues --- 0.35462 0.35528 0.35760 0.35798 0.35878 Eigenvalues --- 0.35948 0.37745 0.40557 0.41131 0.41864 Eigenvalues --- 0.42337 0.42718 0.43564 0.44761 0.44786 Eigenvalues --- 0.45983 0.46055 0.46078 0.46358 0.46379 Eigenvalues --- 0.47215 0.47523 0.47614 0.48372 0.50377 Eigenvalues --- 0.51628 0.52563 0.52884 0.54394 0.57944 Eigenvalues --- 0.60772 0.63585 1.25353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.77565985D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.67067 0.32933 Iteration 1 RMS(Cart)= 0.06469320 RMS(Int)= 0.00101051 Iteration 2 RMS(Cart)= 0.00172029 RMS(Int)= 0.00000858 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31821 -0.00110 0.00067 -0.00405 -0.00337 3.31484 R2 3.26292 0.00014 0.00103 -0.00243 -0.00140 3.26151 R3 2.57797 -0.00017 0.00093 -0.00255 -0.00162 2.57635 R4 2.55366 0.00112 -0.00208 0.00656 0.00447 2.55813 R5 2.66970 0.00061 -0.00151 0.00471 0.00320 2.67290 R6 1.84588 0.00181 0.00117 -0.00056 0.00061 1.84649 R7 2.57580 -0.00130 -0.00080 0.00033 -0.00047 2.57532 R8 2.55329 0.00017 0.00178 -0.00420 -0.00242 2.55087 R9 2.74607 0.00079 -0.00214 0.00671 0.00457 2.75064 R10 2.50318 0.00018 -0.00024 0.00078 0.00054 2.50372 R11 2.57753 -0.00010 -0.00030 0.00061 0.00031 2.57784 R12 2.50494 -0.00061 -0.00257 0.00577 0.00320 2.50813 R13 2.46569 0.00131 -0.00042 0.00246 0.00205 2.46774 R14 2.62021 0.00028 -0.00037 0.00134 0.00097 2.62117 R15 2.20013 0.00013 -0.00045 0.00119 0.00074 2.20087 R16 2.04422 -0.00023 -0.00003 -0.00034 -0.00038 2.04385 R17 2.04193 -0.00012 0.00055 -0.00160 -0.00105 2.04088 R18 2.95436 0.00057 0.00051 0.00017 0.00068 2.95505 R19 2.06061 -0.00026 0.00091 -0.00278 -0.00186 2.05875 R20 2.06002 -0.00032 0.00063 -0.00219 -0.00156 2.05847 R21 2.97570 0.00227 0.00172 0.00170 0.00341 2.97911 R22 2.89645 -0.00090 -0.00053 -0.00072 -0.00126 2.89519 R23 2.91549 0.00010 0.00039 -0.00072 -0.00033 2.91516 R24 2.85405 0.00166 0.00045 0.00246 0.00291 2.85696 R25 2.06457 0.00015 0.00077 -0.00161 -0.00084 2.06373 R26 2.06380 -0.00004 0.00038 -0.00103 -0.00065 2.06315 R27 2.06523 0.00011 0.00109 -0.00251 -0.00142 2.06381 R28 2.06448 -0.00004 0.00065 -0.00170 -0.00105 2.06343 R29 2.59507 -0.00045 -0.00009 -0.00045 -0.00055 2.59452 R30 2.04065 -0.00008 0.00029 -0.00087 -0.00058 2.04007 R31 2.78450 0.00026 0.00028 -0.00021 0.00007 2.78457 R32 2.70548 0.00010 0.00083 -0.00192 -0.00109 2.70439 R33 2.65877 -0.00006 -0.00063 0.00149 0.00086 2.65962 R34 2.65778 -0.00011 -0.00078 0.00178 0.00100 2.65878 R35 2.62183 0.00029 0.00037 -0.00052 -0.00015 2.62168 R36 2.04936 -0.00002 0.00073 -0.00187 -0.00114 2.04822 R37 2.65825 -0.00027 -0.00069 0.00131 0.00062 2.65887 R38 2.04914 -0.00007 0.00046 -0.00127 -0.00081 2.04833 R39 2.65570 -0.00013 -0.00056 0.00120 0.00064 2.65634 R40 2.62402 0.00030 0.00045 -0.00070 -0.00025 2.62377 R41 2.04952 -0.00010 0.00034 -0.00104 -0.00070 2.04883 R42 2.04708 -0.00003 0.00038 -0.00100 -0.00062 2.04646 R43 2.64537 -0.00035 -0.00021 -0.00002 -0.00022 2.64515 R44 2.64367 0.00031 0.00020 -0.00004 0.00016 2.64384 R45 2.62567 -0.00027 0.00020 -0.00090 -0.00071 2.62496 R46 2.04393 0.00018 0.00032 -0.00047 -0.00014 2.04379 R47 2.62531 -0.00019 0.00015 -0.00064 -0.00050 2.62482 R48 2.63439 0.00025 0.00027 -0.00028 -0.00001 2.63438 R49 2.04819 -0.00004 0.00036 -0.00098 -0.00061 2.04758 R50 2.62311 0.00005 -0.00001 0.00011 0.00010 2.62322 R51 2.04839 0.00002 0.00051 -0.00124 -0.00073 2.04765 A1 1.55810 0.00066 -0.00041 0.00264 0.00223 1.56033 A2 1.85969 0.00002 0.00277 -0.00683 -0.00405 1.85564 A3 1.90640 0.00097 0.00076 0.00061 0.00137 1.90776 A4 2.10838 -0.00023 -0.00239 0.00545 0.00307 2.11144 A5 2.26786 -0.00074 0.00162 -0.00591 -0.00430 2.26356 A6 1.79255 -0.00178 -0.00289 0.00212 -0.00077 1.79178 A7 1.79108 -0.00166 -0.00206 0.00053 -0.00153 1.78955 A8 1.96381 0.00091 0.00127 -0.00030 0.00096 1.96477 A9 2.00504 0.00205 0.00345 -0.00256 0.00088 2.00592 A10 2.12533 -0.00109 -0.00156 0.00060 -0.00096 2.12437 A11 2.15280 -0.00096 -0.00189 0.00195 0.00005 2.15286 A12 1.92971 0.00042 0.00075 -0.00069 0.00006 1.92977 A13 2.14442 0.00013 0.00060 -0.00067 -0.00007 2.14434 A14 2.20901 -0.00055 -0.00134 0.00130 -0.00004 2.20897 A15 1.97286 0.00081 0.00125 -0.00080 0.00045 1.97331 A16 1.89899 -0.00055 0.00086 -0.00375 -0.00288 1.89611 A17 1.85781 -0.00040 -0.00260 0.00330 0.00070 1.85851 A18 1.92301 0.00024 0.00003 0.00300 0.00304 1.92605 A19 1.91494 -0.00033 -0.00032 -0.00104 -0.00136 1.91358 A20 1.89371 0.00019 0.00070 -0.00077 -0.00007 1.89364 A21 1.92028 -0.00100 0.00048 -0.00302 -0.00255 1.91773 A22 1.91429 0.00210 0.00258 0.00642 0.00901 1.92330 A23 1.87424 -0.00089 -0.00335 0.00030 -0.00305 1.87120 A24 1.90530 0.00013 0.00156 -0.00029 0.00127 1.90657 A25 1.91487 0.00134 0.00025 0.00152 0.00176 1.91663 A26 1.93476 -0.00170 -0.00158 -0.00494 -0.00652 1.92825 A27 1.94790 -0.00060 0.00001 0.00166 0.00163 1.94953 A28 1.92556 0.00287 0.00405 0.00716 0.01120 1.93676 A29 1.88639 -0.00092 -0.00132 -0.00466 -0.00597 1.88041 A30 1.91230 -0.00120 -0.00067 0.00177 0.00106 1.91336 A31 1.90001 0.00052 -0.00078 -0.00319 -0.00397 1.89604 A32 1.89046 -0.00070 -0.00143 -0.00313 -0.00455 1.88592 A33 1.92566 0.00004 -0.00055 0.00160 0.00105 1.92670 A34 1.92403 0.00007 0.00106 -0.00232 -0.00126 1.92276 A35 1.93236 -0.00014 -0.00046 0.00049 0.00003 1.93239 A36 1.89644 -0.00003 0.00027 -0.00068 -0.00041 1.89603 A37 1.89628 0.00004 -0.00068 0.00182 0.00114 1.89742 A38 1.88814 0.00002 0.00037 -0.00092 -0.00055 1.88759 A39 1.98081 -0.00104 -0.00048 -0.00142 -0.00194 1.97887 A40 2.13518 -0.00040 -0.00157 0.00256 0.00093 2.13611 A41 2.16710 0.00143 0.00196 -0.00135 0.00055 2.16765 A42 1.93100 0.00024 0.00052 -0.00098 -0.00047 1.93053 A43 2.10517 -0.00018 0.00051 -0.00176 -0.00124 2.10393 A44 2.24680 -0.00005 -0.00106 0.00270 0.00165 2.24845 A45 1.99100 -0.00077 -0.00090 0.00009 -0.00082 1.99018 A46 2.08651 0.00068 0.00023 0.00128 0.00152 2.08802 A47 2.20562 0.00009 0.00066 -0.00135 -0.00069 2.20493 A48 2.11574 -0.00020 0.00068 -0.00224 -0.00156 2.11418 A49 2.09567 0.00037 0.00014 0.00065 0.00079 2.09646 A50 2.07177 -0.00017 -0.00082 0.00159 0.00077 2.07255 A51 2.11023 0.00008 0.00045 -0.00088 -0.00044 2.10979 A52 2.09836 -0.00007 -0.00077 0.00168 0.00091 2.09926 A53 2.07447 -0.00001 0.00032 -0.00077 -0.00046 2.07401 A54 2.09186 0.00003 0.00084 -0.00202 -0.00119 2.09067 A55 2.09830 0.00000 0.00074 -0.00180 -0.00107 2.09723 A56 2.09299 -0.00003 -0.00158 0.00383 0.00225 2.09525 A57 2.09518 0.00013 0.00064 -0.00122 -0.00058 2.09460 A58 2.09745 -0.00011 0.00108 -0.00298 -0.00190 2.09555 A59 2.09055 -0.00003 -0.00172 0.00420 0.00248 2.09303 A60 2.09200 -0.00001 0.00129 -0.00324 -0.00195 2.09005 A61 2.09292 -0.00002 -0.00154 0.00377 0.00223 2.09515 A62 2.09826 0.00002 0.00026 -0.00054 -0.00028 2.09798 A63 2.10991 0.00010 -0.00003 0.00037 0.00034 2.11025 A64 2.08325 0.00007 -0.00076 0.00222 0.00146 2.08471 A65 2.08999 -0.00016 0.00079 -0.00261 -0.00182 2.08817 A66 2.10696 -0.00085 -0.00165 0.00187 0.00020 2.10716 A67 2.13789 0.00061 0.00116 -0.00119 -0.00006 2.13784 A68 2.03822 0.00024 0.00047 -0.00050 -0.00004 2.03818 A69 2.09500 -0.00013 0.00026 -0.00114 -0.00088 2.09412 A70 2.09017 0.00000 -0.00053 0.00133 0.00080 2.09097 A71 2.09801 0.00012 0.00027 -0.00019 0.00009 2.09810 A72 2.06924 -0.00020 0.00085 -0.00263 -0.00177 2.06746 A73 2.07539 -0.00005 -0.00011 0.00019 0.00008 2.07547 A74 2.13855 0.00025 -0.00074 0.00244 0.00170 2.14025 A75 2.06149 -0.00009 0.00052 -0.00154 -0.00102 2.06047 A76 2.10025 0.00016 -0.00108 0.00329 0.00221 2.10246 A77 2.12145 -0.00007 0.00055 -0.00175 -0.00119 2.12026 A78 2.08053 -0.00001 0.00006 -0.00008 -0.00001 2.08052 A79 2.12125 -0.00007 0.00053 -0.00167 -0.00114 2.12011 A80 2.08140 0.00008 -0.00059 0.00175 0.00115 2.08255 A81 2.08025 0.00028 0.00113 -0.00208 -0.00096 2.07929 A82 2.05035 -0.00002 -0.00055 0.00129 0.00072 2.05108 A83 2.15257 -0.00026 -0.00058 0.00082 0.00024 2.15282 A84 3.14638 -0.00044 -0.00222 -0.01231 -0.01454 3.13184 A85 3.13654 0.00037 0.00260 0.00826 0.01085 3.14739 D1 -0.00297 0.00021 0.00076 0.00984 0.01059 0.00762 D2 3.12420 -0.00024 -0.00367 -0.00571 -0.00940 3.11480 D3 0.00811 -0.00015 -0.00045 -0.00676 -0.00721 0.00090 D4 -3.11297 -0.00004 0.00062 -0.00506 -0.00445 -3.11742 D5 1.22751 0.00032 -0.01984 0.06445 0.04461 1.27212 D6 -0.86856 -0.00054 -0.02371 0.06266 0.03895 -0.82961 D7 -2.97241 0.00084 -0.02126 0.06475 0.04350 -2.92891 D8 0.00314 -0.00007 -0.00004 -0.00248 -0.00253 0.00061 D9 3.11248 0.00001 -0.00015 0.00175 0.00162 3.11409 D10 -0.00282 -0.00003 -0.00071 0.00173 0.00102 -0.00179 D11 -3.13449 0.00009 -0.00150 0.00702 0.00552 -3.12897 D12 -3.10828 -0.00013 -0.00049 -0.00331 -0.00379 -3.11207 D13 0.04324 -0.00001 -0.00128 0.00198 0.00071 0.04394 D14 -1.56663 0.00029 -0.00252 0.01532 0.01280 -1.55383 D15 2.57436 -0.00017 -0.00405 0.01473 0.01069 2.58505 D16 0.53677 0.00010 -0.00392 0.01577 0.01184 0.54862 D17 1.53524 0.00042 -0.00270 0.02075 0.01804 1.55328 D18 -0.60695 -0.00004 -0.00423 0.02016 0.01593 -0.59102 D19 -2.64454 0.00023 -0.00410 0.02119 0.01709 -2.62745 D20 -0.00256 0.00014 0.00078 0.00253 0.00331 0.00076 D21 3.13276 0.00001 0.00012 0.00019 0.00031 3.13307 D22 0.00095 -0.00016 -0.00119 -0.00155 -0.00274 -0.00179 D23 -3.13426 -0.00003 -0.00052 0.00084 0.00032 -3.13394 D24 0.00116 0.00011 0.00109 -0.00017 0.00092 0.00209 D25 3.13238 -0.00002 0.00193 -0.00572 -0.00378 3.12860 D26 -0.00305 -0.00021 -0.00085 -0.01008 -0.01092 -0.01397 D27 -3.12991 0.00026 0.00374 0.00577 0.00948 -3.12043 D28 0.00963 0.00009 0.00050 0.00476 0.00526 0.01489 D29 3.14005 0.00008 -0.00044 0.00613 0.00568 -3.13745 D30 0.93469 -0.00109 -0.02066 0.03702 0.01636 0.95106 D31 3.03620 0.00096 -0.01619 0.04287 0.02668 3.06288 D32 -1.12362 -0.00021 -0.01700 0.03755 0.02055 -1.10307 D33 3.06346 -0.00106 -0.01864 0.03381 0.01517 3.07864 D34 -1.11822 0.00099 -0.01417 0.03966 0.02549 -1.09272 D35 1.00516 -0.00018 -0.01498 0.03434 0.01936 1.02452 D36 -1.13584 -0.00088 -0.01795 0.03407 0.01612 -1.11972 D37 0.96567 0.00117 -0.01349 0.03992 0.02643 0.99210 D38 3.08904 0.00000 -0.01429 0.03460 0.02030 3.10934 D39 -1.05798 0.00025 0.00466 0.00078 0.00543 -1.05255 D40 1.07241 0.00032 0.00667 0.00919 0.01588 1.08829 D41 3.13644 0.00056 0.00646 0.00670 0.01316 -3.13359 D42 3.12003 0.00011 0.00148 0.00071 0.00218 3.12221 D43 -1.03276 0.00018 0.00349 0.00912 0.01263 -1.02014 D44 1.03126 0.00042 0.00327 0.00664 0.00991 1.04117 D45 1.00874 -0.00057 0.00116 0.00215 0.00329 1.01203 D46 3.13913 -0.00050 0.00317 0.01056 0.01373 -3.13032 D47 -1.08002 -0.00026 0.00295 0.00807 0.01101 -1.06901 D48 0.00164 0.00035 -0.00874 -0.05184 -0.06057 -0.05893 D49 -3.12362 0.00010 -0.00808 -0.06563 -0.07371 3.08585 D50 2.08837 -0.00063 -0.00999 -0.05444 -0.06444 2.02393 D51 -1.03690 -0.00088 -0.00934 -0.06824 -0.07758 -1.11447 D52 -2.08919 -0.00067 -0.00890 -0.05698 -0.06588 -2.15508 D53 1.06873 -0.00092 -0.00824 -0.07077 -0.07902 0.98971 D54 1.00658 0.00118 -0.00014 0.01272 0.01258 1.01916 D55 3.10127 0.00121 0.00052 0.01140 0.01193 3.11319 D56 -1.09328 0.00119 0.00137 0.00907 0.01044 -1.08284 D57 -1.13143 -0.00122 -0.00483 0.00127 -0.00356 -1.13498 D58 0.96325 -0.00119 -0.00417 -0.00004 -0.00421 0.95904 D59 3.05189 -0.00121 -0.00332 -0.00237 -0.00569 3.04620 D60 3.08728 0.00001 -0.00227 0.00591 0.00364 3.09093 D61 -1.10122 0.00004 -0.00160 0.00460 0.00299 -1.09823 D62 0.98742 0.00002 -0.00076 0.00227 0.00151 0.98893 D63 2.38971 -0.00003 -0.00781 0.00657 -0.00125 2.38846 D64 -0.76788 -0.00055 -0.01277 -0.01067 -0.02345 -0.79133 D65 -1.74222 0.00032 -0.00552 0.01464 0.00914 -1.73309 D66 1.38338 -0.00020 -0.01048 -0.00259 -0.01307 1.37031 D67 0.32818 -0.00015 -0.00767 0.00997 0.00231 0.33049 D68 -2.82941 -0.00067 -0.01263 -0.00726 -0.01989 -2.84930 D69 -0.01167 0.00007 0.00009 0.00277 0.00286 -0.00881 D70 -3.14120 0.00009 0.00111 0.00128 0.00239 -3.13881 D71 3.10729 -0.00004 -0.00106 0.00083 -0.00024 3.10705 D72 -0.02224 -0.00003 -0.00004 -0.00067 -0.00071 -0.02295 D73 2.88472 -0.00006 0.00131 -0.00739 -0.00608 2.87864 D74 -0.25889 -0.00007 0.00059 -0.00598 -0.00539 -0.26428 D75 -0.26954 -0.00009 0.00023 -0.00583 -0.00560 -0.27513 D76 2.87004 -0.00010 -0.00049 -0.00442 -0.00491 2.86513 D77 3.12933 0.00002 -0.00097 0.00302 0.00205 3.13138 D78 -0.02991 0.00001 -0.00172 0.00462 0.00291 -0.02700 D79 -0.01027 0.00003 -0.00026 0.00164 0.00138 -0.00889 D80 3.11368 0.00002 -0.00101 0.00324 0.00223 3.11591 D81 -3.13233 -0.00001 0.00107 -0.00318 -0.00212 -3.13445 D82 0.00065 -0.00004 0.00181 -0.00600 -0.00419 -0.00354 D83 0.00729 -0.00003 0.00037 -0.00182 -0.00145 0.00584 D84 3.14027 -0.00006 0.00112 -0.00463 -0.00352 3.13675 D85 0.00609 0.00000 -0.00014 0.00022 0.00008 0.00617 D86 3.13894 -0.00001 -0.00031 0.00031 0.00000 3.13895 D87 -3.11809 0.00001 0.00061 -0.00139 -0.00078 -3.11887 D88 0.01476 -0.00001 0.00044 -0.00129 -0.00085 0.01391 D89 3.14015 -0.00003 0.00047 -0.00229 -0.00182 3.13833 D90 0.00120 -0.00002 0.00044 -0.00193 -0.00149 -0.00029 D91 0.00727 -0.00002 0.00062 -0.00236 -0.00173 0.00554 D92 -3.13168 -0.00001 0.00059 -0.00199 -0.00140 -3.13307 D93 3.14011 0.00004 -0.00036 0.00211 0.00175 -3.14133 D94 0.00229 0.00003 -0.00097 0.00348 0.00250 0.00480 D95 -0.00413 0.00003 -0.00034 0.00175 0.00141 -0.00272 D96 3.14124 0.00002 -0.00095 0.00312 0.00217 -3.13978 D97 -0.00019 0.00000 -0.00007 0.00014 0.00006 -0.00012 D98 -3.13313 0.00003 -0.00082 0.00294 0.00212 -3.13101 D99 3.13762 0.00000 0.00054 -0.00123 -0.00069 3.13693 D100 0.00467 0.00003 -0.00020 0.00157 0.00137 0.00604 D101 -3.12787 -0.00004 0.00060 -0.00487 -0.00427 -3.13214 D102 0.01390 -0.00012 -0.00150 -0.00237 -0.00388 0.01002 D103 -0.00170 0.00020 -0.00002 0.00815 0.00814 0.00643 D104 3.14006 0.00012 -0.00212 0.01065 0.00853 -3.13459 D105 -0.00995 -0.00025 -0.00139 -0.00154 -0.00293 -0.01288 D106 3.12694 0.00008 -0.00058 0.00645 0.00587 3.13281 D107 -3.13582 -0.00048 -0.00074 -0.01485 -0.01558 3.13179 D108 0.00107 -0.00015 0.00008 -0.00685 -0.00678 -0.00571 D109 -3.14136 -0.00008 0.00038 -0.00400 -0.00361 3.13821 D110 0.00113 -0.00011 -0.00002 -0.00410 -0.00411 -0.00298 D111 0.00006 0.00000 0.00250 -0.00651 -0.00401 -0.00395 D112 -3.14064 -0.00003 0.00210 -0.00660 -0.00451 3.13804 D113 -3.14049 -0.00007 -0.00041 -0.00194 -0.00235 3.14034 D114 0.00021 0.00002 -0.00058 0.00213 0.00155 0.00176 D115 0.00020 -0.00004 -0.00001 -0.00184 -0.00185 -0.00166 D116 3.14090 0.00005 -0.00018 0.00223 0.00205 -3.14024 D117 -0.00085 0.00010 0.00007 0.00330 0.00337 0.00251 D118 3.14128 0.00016 0.00029 0.00490 0.00518 -3.13672 D119 -3.14154 0.00000 0.00024 -0.00082 -0.00058 3.14106 D120 0.00059 0.00006 0.00046 0.00077 0.00124 0.00182 D121 3.13718 0.00033 0.00070 0.00898 0.00968 -3.13633 D122 0.00022 0.00000 -0.00010 0.00113 0.00102 0.00124 D123 -0.00494 0.00027 0.00049 0.00742 0.00791 0.00296 D124 3.14128 -0.00006 -0.00032 -0.00043 -0.00075 3.14053 Item Value Threshold Converged? Maximum Force 0.002867 0.000002 NO RMS Force 0.000587 0.000001 NO Maximum Displacement 0.280219 0.000006 NO RMS Displacement 0.064785 0.000004 NO Predicted change in Energy=-2.707274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.985962 7.937355 6.684718 2 9 0 -2.049490 10.727697 2.791105 3 9 0 2.398345 9.481665 -0.085311 4 8 0 1.112024 8.399428 4.437215 5 7 0 1.157732 11.214131 5.074775 6 7 0 2.208713 10.931647 5.895064 7 7 0 2.715958 12.669473 4.530300 8 7 0 -0.487341 7.367102 6.505673 9 7 0 3.735573 4.218430 12.060618 10 6 0 3.112343 11.828638 5.528666 11 6 0 1.483648 12.249452 4.272269 12 6 0 -0.063620 10.423756 5.122780 13 6 0 -0.031047 9.187183 4.166162 14 6 0 -1.341026 8.335075 4.373900 15 6 0 -1.380588 7.111728 3.434973 16 6 0 -1.466995 7.877767 5.809399 17 6 0 -2.202875 7.238827 8.054985 18 6 0 -0.876570 7.006059 7.787118 19 6 0 2.961833 4.694479 11.331840 20 6 0 0.110197 6.417430 8.709673 21 6 0 -0.146981 6.328917 10.090553 22 6 0 0.780751 5.762779 10.952814 23 6 0 1.999689 5.275768 10.446158 24 6 0 2.272400 5.364229 9.070031 25 6 0 1.334398 5.929709 8.216714 26 6 0 0.077225 9.658023 2.712264 27 6 0 1.205079 9.349794 1.942683 28 6 0 1.292037 9.794174 0.629490 29 6 0 0.291418 10.544147 0.024841 30 6 0 -0.840642 10.854401 0.776881 31 6 0 -0.924631 10.410072 2.089310 32 1 0 4.083553 11.883237 6.001462 33 1 0 0.803077 12.661741 3.542054 34 1 0 0.939320 7.948016 5.286426 35 1 0 -2.194954 8.976906 4.146966 36 1 0 -2.759565 7.023865 8.954617 37 1 0 -1.071729 6.718440 10.500293 38 1 0 0.571647 5.702802 12.014692 39 1 0 3.210321 4.988052 8.677261 40 1 0 1.542140 5.988036 7.155489 41 1 0 2.006448 8.765120 2.373567 42 1 0 0.395300 10.871609 -1.002787 43 1 0 -1.656462 11.432338 0.359084 44 1 0 -0.906211 11.069718 4.878524 45 1 0 -0.173573 10.086975 6.152853 46 1 0 -0.509552 6.475202 3.602593 47 1 0 -2.282677 6.524452 3.619569 48 1 0 -1.388040 7.427166 2.389636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.880903 0.000000 3 F 8.786862 5.441471 0.000000 4 O 4.696623 4.257427 4.824842 0.000000 5 N 5.522624 3.967120 5.582745 2.886369 0.000000 6 N 6.047642 5.273372 6.156565 3.120926 1.362803 7 N 7.716628 5.431831 5.618440 4.562297 2.200577 8 N 2.569115 5.247088 7.499309 2.811082 4.421919 9 N 9.376019 12.718545 13.304639 9.081852 10.217001 10 C 7.325835 5.945657 6.126567 4.117283 2.098604 11 C 6.662695 4.122214 5.242692 3.871433 1.349861 12 C 4.142695 3.077787 5.837211 2.439271 1.455575 13 C 4.078813 2.887574 4.905475 1.414439 2.519383 14 C 2.864240 2.954962 5.931453 2.454710 3.876078 15 C 3.717489 3.733260 5.682371 2.979224 5.095266 16 C 1.754136 4.191837 7.229174 2.967551 4.308154 17 C 1.725919 6.316975 9.615923 5.042203 5.998198 18 C 2.555803 6.339281 8.878560 4.137370 5.403986 19 C 8.215123 11.595570 12.392982 8.042655 9.214744 20 C 3.999601 7.633616 9.590459 4.815171 6.108859 21 C 4.716629 8.732168 10.952932 6.150800 7.122193 22 C 6.093730 9.963642 11.759546 7.036667 8.025627 23 C 6.788902 10.233241 11.347261 6.830271 8.051385 24 C 6.321476 9.320431 10.039394 5.658789 7.171186 25 C 5.004314 7.994287 9.092414 4.520351 6.150456 26 C 5.303226 2.381877 3.639385 2.372831 3.028271 27 C 6.484343 3.634647 2.356700 2.671056 3.645269 28 C 7.642960 4.087768 1.353706 4.059124 4.668498 29 C 7.867054 3.628465 2.362233 4.974159 5.167321 30 C 6.929220 2.352545 3.621991 4.820565 4.753399 31 C 5.610809 1.363345 4.078368 3.701798 3.727699 32 H 8.124953 7.018254 6.756944 4.838779 3.141159 33 H 6.822974 3.527263 5.080900 4.366242 2.137893 34 H 4.166913 4.783957 5.773768 0.977118 3.280245 35 H 2.854215 2.219187 6.266207 3.369544 4.136001 36 H 2.457267 7.225750 10.694163 6.106414 6.925079 37 H 4.439443 8.744240 11.477450 6.659986 7.390398 38 H 6.786636 10.825641 12.807292 8.061139 8.881481 39 H 7.145806 9.759917 9.881019 5.832524 7.480314 40 H 4.952290 7.376452 8.085030 3.659074 5.638192 41 H 6.647960 4.525117 2.590966 2.278677 3.743594 42 H 8.896095 4.515676 2.604975 6.018222 6.134768 43 H 7.348205 2.562365 4.521513 5.787418 5.495911 44 H 4.171259 2.404451 6.171035 3.376163 2.078276 45 H 3.579564 3.902684 6.774648 2.728368 2.050636 46 H 4.215446 4.594958 5.576318 2.651179 5.234941 47 H 3.447613 4.290455 6.662074 3.963342 5.995593 48 H 4.611006 3.390015 4.968203 3.374640 5.294528 6 7 8 9 10 6 N 0.000000 7 N 2.267139 0.000000 8 N 4.510823 6.502181 0.000000 9 N 9.241896 11.365097 7.655361 0.000000 10 C 1.324911 1.364133 5.815287 10.048387 0.000000 11 C 2.212644 1.327247 5.719286 11.411698 2.099587 12 C 2.453135 3.622200 3.381577 10.053533 3.496452 13 C 3.323970 4.450278 2.999035 10.059740 4.326037 14 C 4.653683 5.938904 2.492029 10.089810 5.776760 15 C 5.790242 6.990705 3.208163 10.437818 6.842457 16 C 4.779576 6.487961 1.305872 8.918252 6.054629 17 C 6.145265 8.130820 2.315141 7.773870 7.463256 18 C 5.339389 7.455694 1.387066 6.877902 6.653518 19 C 8.308308 10.484366 6.506274 1.164652 9.197592 20 C 5.718736 7.958969 2.473165 5.404423 6.957935 21 C 6.658569 8.905924 3.747671 4.838341 7.853722 22 C 7.371370 9.627883 4.894790 3.513292 8.464771 23 C 7.262583 9.496173 5.107486 2.595716 8.268001 24 C 6.409416 8.612345 4.266568 3.520986 7.418582 25 C 5.583356 7.805304 2.883139 4.844556 6.721909 26 C 4.036777 4.397385 4.467327 11.417724 4.675000 27 C 4.373883 4.471999 5.255114 11.623549 4.758318 28 C 5.464467 5.050862 6.601999 12.951080 5.608429 29 C 6.187543 5.540267 7.259563 14.026291 6.316615 30 C 5.958215 5.480150 6.716036 13.867249 6.257371 31 C 4.957181 4.931248 5.380999 12.628575 5.489868 32 H 2.105201 2.157036 6.445368 9.776693 1.081558 33 H 3.241249 2.153092 6.203339 12.347265 3.158069 34 H 3.299068 5.101012 1.964531 8.223048 4.454205 35 H 5.125342 6.156220 3.327298 10.974522 6.181332 36 H 7.022493 9.023792 3.358294 7.726871 8.324800 37 H 7.051280 9.241330 4.088919 5.638690 8.266660 38 H 8.214052 10.447426 5.851550 3.495125 9.276289 39 H 6.638536 8.743335 4.903915 3.509318 7.531060 40 H 5.145121 7.273999 2.538282 5.657115 6.262964 41 H 4.139528 4.516511 5.024713 10.839798 4.534622 42 H 7.132491 6.263611 8.332923 15.035783 7.138495 43 H 6.770328 6.168273 7.461471 14.766191 7.044369 44 H 3.279507 3.974994 4.066009 10.957590 4.140944 45 H 2.540711 4.201352 2.760551 9.199073 3.770974 46 H 5.701253 7.045108 3.037080 9.728941 6.744417 47 H 6.691325 7.973523 3.501841 10.620187 7.802902 48 H 6.124218 6.993356 4.213862 11.405056 7.034196 11 12 13 14 15 11 C 0.000000 12 C 2.539798 0.000000 13 C 3.418047 1.563743 0.000000 14 C 4.828194 2.560307 1.576480 0.000000 15 C 5.941474 3.943682 2.581359 1.542637 0.000000 16 C 5.493695 2.987133 2.544945 1.511838 2.496434 17 C 7.280505 4.828872 4.861674 3.936360 4.694339 18 C 6.739285 4.409108 4.310862 3.692162 4.382507 19 C 10.445103 8.973873 8.971547 8.954410 9.330607 20 C 7.455830 5.380210 5.323061 4.958058 5.525120 21 C 8.459558 6.438433 6.578870 6.174992 6.814054 22 C 9.338130 7.511788 7.644880 7.375686 7.937820 23 C 9.328208 7.687482 7.672119 7.575754 7.997108 24 C 8.428935 6.829099 6.630895 6.628455 6.939161 25 C 7.451179 5.632347 5.374248 5.264114 5.624355 26 C 3.335737 2.533135 1.532068 2.553951 3.021779 27 C 3.729957 3.588316 2.549177 3.663758 3.731158 28 C 4.397151 4.735381 3.824531 4.804435 4.712661 29 C 4.729706 5.111705 4.369882 5.143849 5.119189 30 C 4.423373 4.435771 3.862938 4.419947 4.622185 31 C 3.734760 3.153326 2.570459 3.114217 3.591347 32 H 3.143840 4.483438 5.250425 6.683148 7.694869 33 H 1.079988 2.873749 3.627371 4.899916 5.965107 34 H 4.452770 2.676183 1.931874 2.486462 3.083704 35 H 4.925177 2.754663 2.174185 1.092080 2.156158 36 H 8.199756 5.788812 5.920647 4.971367 5.689971 37 H 8.712653 6.607821 6.877422 6.341823 7.082995 38 H 10.180152 8.377913 8.608344 8.304751 8.911110 39 H 8.666792 7.273232 6.963418 7.101848 7.284781 40 H 6.893599 5.136729 4.652476 4.643111 4.862846 41 H 4.002369 3.820266 2.746437 3.923245 3.915648 42 H 5.559601 6.159039 5.453173 6.193351 6.081463 43 H 5.083402 5.123200 4.709197 5.080481 5.310825 44 H 2.733266 1.089443 2.194838 2.814601 4.239642 45 H 3.310481 1.089294 2.185608 2.756224 4.206644 46 H 6.145183 4.254515 2.810946 2.178392 1.091772 47 H 6.883811 4.731641 3.529694 2.175794 1.092124 48 H 5.919910 4.266582 2.845195 2.182617 1.091918 16 17 18 19 20 16 C 0.000000 17 C 2.447942 0.000000 18 C 2.240503 1.372960 0.000000 19 C 7.761778 6.624628 5.713300 0.000000 20 C 3.609946 2.540396 1.473533 4.239829 0.000000 21 C 4.740217 3.032849 2.509309 3.725172 1.407411 22 C 5.998354 4.413406 3.783396 2.458058 2.431027 23 C 6.347270 5.218510 4.282203 1.431101 2.808728 24 C 5.561715 4.957068 3.775908 2.457572 2.431915 25 C 4.175871 3.775215 2.496289 3.725366 1.406964 26 C 3.891809 6.292538 5.804893 10.356390 6.816997 27 C 4.925275 7.309621 6.632026 10.626119 7.455848 28 C 6.173842 8.595474 7.981734 11.972276 8.836770 29 C 6.607776 9.034924 8.610180 13.007611 9.617117 30 C 5.880383 8.240076 7.997153 12.798852 9.138928 31 C 4.532745 6.876043 6.637366 11.541098 7.800080 32 H 6.847574 8.081255 7.181800 9.019392 7.279905 33 H 5.760250 7.668786 7.268323 11.349813 8.134850 34 H 2.463491 4.247500 3.230820 7.157031 3.840411 35 H 2.121723 4.277101 4.344316 9.826191 5.716898 36 H 3.506035 1.079560 2.215636 6.619035 2.943347 37 H 4.848171 2.744052 2.735348 4.588847 2.166536 38 H 6.884200 5.073128 4.654911 2.682535 3.412738 39 H 6.200999 5.895414 4.644070 2.682297 3.413934 40 H 3.799729 4.049532 2.699164 4.596817 2.156462 41 H 4.965596 7.233705 6.380644 9.886027 7.018095 42 H 7.670535 10.099052 9.686205 14.031645 10.688914 43 H 6.509746 8.781286 8.681927 13.679501 9.899632 44 H 3.371877 5.142662 4.997412 9.861578 6.111839 45 H 2.582925 3.980970 3.557678 8.107509 4.481453 46 H 2.784578 4.824340 4.234000 8.658103 5.144870 47 H 2.700399 4.493285 4.424652 9.504357 5.625518 48 H 3.450225 5.726745 5.437991 10.312710 6.573215 21 22 23 24 25 21 C 0.000000 22 C 1.387333 0.000000 23 C 2.417389 1.407014 0.000000 24 C 2.797408 2.434898 1.405675 0.000000 25 C 2.421802 2.796540 2.416748 1.388440 0.000000 26 C 8.097677 9.141911 9.094677 7.979766 6.766075 27 C 8.794404 9.707171 9.462461 8.235471 7.146829 28 C 10.177941 11.094348 10.829761 9.582706 8.514801 29 C 10.921489 11.938237 11.801604 10.609962 9.459790 30 C 10.378134 11.493613 11.518834 10.421581 9.183382 31 C 9.015567 10.152209 10.234726 9.187600 7.919718 32 H 8.091265 8.537236 8.231431 7.429257 6.921683 33 H 9.159154 10.124995 10.180920 9.272061 8.213099 34 H 5.184705 6.075224 5.906617 4.771658 3.579977 35 H 6.821456 8.093515 8.424563 7.566059 6.189069 36 H 2.932388 4.256403 5.284982 5.299848 4.301420 37 H 1.083870 2.133013 3.393795 3.881074 3.409733 38 H 2.147268 1.083932 2.163784 3.417342 3.880453 39 H 3.881597 3.417770 2.162732 1.084193 2.148933 40 H 3.403517 3.879450 3.397820 2.141935 1.082939 41 H 8.374020 9.171688 8.794450 7.515279 6.529439 42 H 11.999680 13.007118 12.843903 11.632558 10.502546 43 H 11.091660 12.260139 12.370119 11.319828 10.048209 44 H 7.086386 8.240536 8.544744 7.760470 6.525606 45 H 5.443270 6.530622 6.804649 6.066057 4.880201 46 H 6.499729 7.496544 7.387104 6.234292 4.998782 47 H 6.817115 7.983809 8.154764 7.197387 5.879684 48 H 7.877214 8.988985 9.000709 7.891908 6.603702 26 27 28 29 30 26 C 0.000000 27 C 1.399755 0.000000 28 C 2.415005 1.389068 0.000000 29 C 2.837840 2.437083 1.388993 0.000000 30 C 2.453469 2.794264 2.386237 1.394051 0.000000 31 C 1.399058 2.383559 2.724706 2.399747 1.388148 32 H 5.641016 5.583693 6.404282 7.203711 7.252755 33 H 3.199645 3.699808 4.116436 4.137243 3.689779 34 H 3.208371 3.635413 5.021928 5.902877 5.652551 35 H 2.772200 4.069169 5.019927 5.062628 4.088597 36 H 7.345280 8.384245 9.664255 10.071831 9.232044 37 H 8.403252 9.237996 10.605672 11.235181 10.569026 38 H 10.120445 10.730664 12.119452 12.933433 12.442747 39 H 8.197934 8.270449 9.567928 10.688993 10.641446 40 H 5.946178 6.211954 7.558961 8.553864 8.369337 41 H 2.152648 1.081525 2.147356 3.409220 3.875619 42 H 3.921169 3.412838 2.151589 1.083533 2.166810 43 H 3.419257 3.877266 3.383837 2.166757 1.083572 44 H 2.766354 4.004353 4.951121 5.026806 4.107815 45 H 3.476285 4.491063 5.722000 6.162609 5.471289 46 H 3.356687 3.736113 4.806313 5.477059 5.222227 47 H 4.026365 4.791550 5.692999 5.975449 5.376691 48 H 2.688460 3.258916 3.985430 4.257746 3.827083 31 32 33 34 35 31 C 0.000000 32 H 6.523577 0.000000 33 H 3.188330 4.173282 0.000000 34 H 4.444950 5.087578 5.027981 0.000000 35 H 2.810984 7.162790 4.788748 3.490079 0.000000 36 H 7.871837 8.897353 8.589173 5.290692 5.219833 37 H 9.186643 8.572721 9.341028 5.721939 6.835719 38 H 11.086498 9.310758 10.966585 7.102516 8.959629 39 H 9.481415 7.447551 9.542048 5.041488 8.102563 40 H 7.162787 6.522573 7.625055 2.774583 5.652471 41 H 3.373113 5.215232 4.242301 3.207985 4.565258 42 H 3.393568 7.980358 4.901677 6.956836 6.067889 43 H 2.138759 8.061483 4.206193 6.569420 4.546116 44 H 2.866214 5.178856 2.691162 3.649300 2.564351 45 H 4.144980 4.623051 3.794672 2.562104 3.056438 46 H 4.236215 7.489862 6.324549 2.665277 3.065199 47 H 4.391358 8.655570 6.869804 3.896949 2.510055 48 H 3.033590 7.927181 5.790495 3.752237 2.478108 36 37 38 39 40 36 H 0.000000 37 H 2.308937 0.000000 38 H 4.712350 2.454712 0.000000 39 H 6.313557 4.965244 4.314153 0.000000 40 H 4.776450 4.307380 4.963373 2.469532 0.000000 41 H 8.310058 8.927920 10.217032 7.446617 5.549284 42 H 11.131406 12.317542 14.007228 11.672357 9.577160 43 H 9.722893 11.198521 13.177453 11.593381 9.276993 44 H 6.034764 7.110928 9.050566 8.268186 6.082967 45 H 4.890795 5.572607 7.357818 6.619849 4.555245 46 H 5.831616 6.924844 8.516396 6.465395 4.131566 47 H 5.379551 6.989162 8.905075 7.623241 5.236382 48 H 6.718833 8.147706 9.972739 8.162624 5.776713 41 42 43 44 45 41 H 0.000000 42 H 4.293351 0.000000 43 H 4.958740 2.525636 0.000000 44 H 4.479907 6.026857 4.595618 0.000000 45 H 4.558816 7.220973 6.129985 1.768178 0.000000 46 H 3.617249 6.430916 6.033983 4.784863 4.434142 47 H 4.996971 6.887345 5.925391 4.913153 4.853599 48 H 3.648688 5.152963 4.498510 4.437895 4.765640 46 47 48 46 H 0.000000 47 H 1.773890 0.000000 48 H 1.774610 1.768617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2284608 0.0714813 0.0643862 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4590859788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= 0.026647 0.010645 -0.016751 Rot= 1.000000 -0.000437 0.000732 -0.000358 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3704. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3704 3592. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3704. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3677 3652. Error on total polarization charges = 0.01084 SCF Done: E(RB3LYP) = -1795.44370639 A.U. after 10 cycles NFock= 10 Conv=0.94D-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 0.000003035 0.000777467 -0.000273655 2 9 0.000165479 0.001635418 -0.000036774 3 9 -0.000443858 0.000088763 0.000174734 4 8 -0.000402958 0.000475245 -0.000359418 5 7 0.001117199 -0.000306885 0.001210863 6 7 -0.000312488 -0.001470539 0.000952214 7 7 -0.000432567 0.000568475 -0.000689975 8 7 0.000166296 0.000238431 -0.000202374 9 7 -0.000150144 0.000406877 -0.000708858 10 6 -0.002741797 0.000241074 -0.001442425 11 6 0.001630772 0.000610181 0.000712876 12 6 0.001289034 -0.000288536 -0.000838980 13 6 -0.000879583 -0.000194391 -0.000211041 14 6 0.000070460 0.000076554 0.000779235 15 6 0.000208563 0.000054813 0.000400275 16 6 -0.000556250 -0.000749823 -0.000115446 17 6 0.000077364 -0.000191451 -0.000524952 18 6 0.000635422 -0.000080205 -0.000152359 19 6 0.000191402 -0.000756326 0.001408770 20 6 0.000310580 -0.000047350 0.000004619 21 6 0.000432158 -0.000158305 -0.000748537 22 6 0.000582576 -0.000154719 -0.000617664 23 6 0.000274330 0.000103197 -0.000232040 24 6 -0.000700092 0.000180153 0.000639650 25 6 -0.000761075 0.000181107 0.000196795 26 6 -0.000410739 -0.000954979 -0.000462480 27 6 0.000026449 0.000227935 0.000372219 28 6 0.000343281 0.000092236 -0.000173458 29 6 0.000381097 -0.000280671 -0.000005135 30 6 0.000014149 -0.000102012 0.000309925 31 6 0.000053882 0.000147869 -0.000052399 32 1 -0.000051381 -0.000039726 -0.000051123 33 1 0.000072481 0.000254963 -0.000430944 34 1 0.000364418 -0.000301039 0.001206694 35 1 0.000217557 -0.000496954 0.000357790 36 1 -0.000054685 -0.000094852 0.000127850 37 1 -0.000340052 0.000221331 0.000004840 38 1 0.000211647 -0.000113077 0.000241729 39 1 0.000167796 -0.000057631 0.000160449 40 1 -0.000103192 0.000195297 -0.000264991 41 1 0.000132904 -0.000108208 0.000089230 42 1 0.000092405 0.000040130 -0.000142227 43 1 -0.000244388 0.000126066 -0.000059124 44 1 -0.000653987 0.000716896 -0.000634296 45 1 0.000114694 -0.000165369 0.000364754 46 1 0.000230890 -0.000221522 -0.000121011 47 1 -0.000440766 -0.000386273 0.000088657 48 1 0.000101684 0.000060364 -0.000252484 ------------------------------------------------------------------- Cartesian Forces: Max 0.002741797 RMS 0.000551937 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 0.002066973 RMS 0.000531697 Search for a local minimum. Step number 3 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 7.31D-05 DEPred=-2.71D-04 R=-2.70D-01 Trust test=-2.70D-01 RLast= 2.14D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00193 0.00230 0.00245 0.00598 0.00655 Eigenvalues --- 0.00916 0.01106 0.01150 0.01256 0.01446 Eigenvalues --- 0.01600 0.01616 0.01655 0.01738 0.01749 Eigenvalues --- 0.01923 0.02014 0.02022 0.02085 0.02092 Eigenvalues --- 0.02117 0.02125 0.02128 0.02129 0.02157 Eigenvalues --- 0.02160 0.02163 0.02167 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02225 0.02286 0.02397 Eigenvalues --- 0.02450 0.02489 0.02626 0.04126 0.04394 Eigenvalues --- 0.04657 0.05352 0.05368 0.05497 0.05569 Eigenvalues --- 0.05812 0.06627 0.07208 0.09621 0.12746 Eigenvalues --- 0.15505 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16053 0.16678 Eigenvalues --- 0.17295 0.17806 0.19912 0.21913 0.22110 Eigenvalues --- 0.22279 0.22552 0.23186 0.23535 0.23630 Eigenvalues --- 0.23736 0.24350 0.24554 0.24665 0.24991 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25270 0.26397 0.27617 0.28224 0.28838 Eigenvalues --- 0.29291 0.30663 0.32074 0.33253 0.34322 Eigenvalues --- 0.34422 0.34476 0.34519 0.34705 0.34960 Eigenvalues --- 0.35290 0.35361 0.35368 0.35389 0.35453 Eigenvalues --- 0.35468 0.35545 0.35761 0.35806 0.35911 Eigenvalues --- 0.35952 0.37485 0.40589 0.41126 0.41874 Eigenvalues --- 0.42350 0.42658 0.43303 0.44761 0.45003 Eigenvalues --- 0.45905 0.46055 0.46078 0.46368 0.46446 Eigenvalues --- 0.47223 0.47518 0.47728 0.48447 0.50411 Eigenvalues --- 0.51399 0.52607 0.52806 0.54090 0.58490 Eigenvalues --- 0.61123 0.63698 1.25353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.64296980D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42252 0.51380 0.06367 Iteration 1 RMS(Cart)= 0.06964878 RMS(Int)= 0.00070446 Iteration 2 RMS(Cart)= 0.00159977 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31484 -0.00048 0.00208 -0.00415 -0.00207 3.31276 R2 3.26151 0.00042 0.00101 -0.00117 -0.00016 3.26135 R3 2.57635 0.00023 0.00111 -0.00169 -0.00057 2.57578 R4 2.55813 -0.00047 -0.00299 0.00470 0.00172 2.55985 R5 2.67290 0.00003 -0.00214 0.00359 0.00145 2.67436 R6 1.84649 0.00112 -0.00013 0.00117 0.00105 1.84753 R7 2.57532 -0.00128 0.00012 -0.00114 -0.00102 2.57431 R8 2.55087 0.00096 0.00174 -0.00219 -0.00045 2.55042 R9 2.75064 -0.00069 -0.00305 0.00449 0.00144 2.75208 R10 2.50372 0.00002 -0.00036 0.00060 0.00025 2.50396 R11 2.57784 -0.00024 -0.00024 0.00018 -0.00006 2.57778 R12 2.50813 -0.00200 -0.00234 0.00264 0.00030 2.50843 R13 2.46774 -0.00013 -0.00126 0.00212 0.00086 2.46860 R14 2.62117 -0.00060 -0.00063 0.00065 0.00002 2.62119 R15 2.20087 -0.00071 -0.00051 0.00065 0.00014 2.20101 R16 2.04385 -0.00007 0.00021 -0.00045 -0.00024 2.04361 R17 2.04088 0.00034 0.00071 -0.00086 -0.00015 2.04073 R18 2.95505 -0.00041 -0.00030 0.00012 -0.00018 2.95487 R19 2.05875 0.00107 0.00125 -0.00106 0.00019 2.05894 R20 2.05847 0.00038 0.00102 -0.00135 -0.00033 2.05813 R21 2.97911 -0.00007 -0.00164 0.00320 0.00156 2.98067 R22 2.89519 0.00028 0.00062 -0.00092 -0.00029 2.89490 R23 2.91516 0.00032 0.00027 -0.00003 0.00024 2.91540 R24 2.85696 -0.00101 -0.00159 0.00190 0.00031 2.85727 R25 2.06373 -0.00054 0.00063 -0.00151 -0.00088 2.06285 R26 2.06315 0.00030 0.00045 -0.00045 0.00000 2.06315 R27 2.06381 0.00059 0.00103 -0.00108 -0.00005 2.06376 R28 2.06343 0.00026 0.00073 -0.00095 -0.00021 2.06321 R29 2.59452 0.00034 0.00030 -0.00033 -0.00003 2.59449 R30 2.04007 0.00015 0.00039 -0.00050 -0.00012 2.03996 R31 2.78457 0.00013 0.00001 0.00016 0.00017 2.78474 R32 2.70439 0.00060 0.00079 -0.00077 0.00002 2.70441 R33 2.65962 -0.00046 -0.00062 0.00065 0.00003 2.65965 R34 2.65878 -0.00079 -0.00073 0.00058 -0.00015 2.65863 R35 2.62168 0.00053 0.00016 0.00016 0.00031 2.62199 R36 2.04822 0.00037 0.00080 -0.00095 -0.00015 2.04806 R37 2.65887 -0.00067 -0.00049 0.00026 -0.00023 2.65864 R38 2.04833 0.00020 0.00056 -0.00073 -0.00017 2.04816 R39 2.65634 -0.00038 -0.00048 0.00048 0.00000 2.65634 R40 2.62377 0.00056 0.00023 0.00007 0.00030 2.62407 R41 2.04883 0.00011 0.00047 -0.00068 -0.00021 2.04862 R42 2.04646 0.00025 0.00043 -0.00047 -0.00004 2.04642 R43 2.64515 -0.00008 0.00009 -0.00025 -0.00016 2.64499 R44 2.64384 0.00087 -0.00006 0.00080 0.00074 2.64458 R45 2.62496 -0.00013 0.00045 -0.00088 -0.00043 2.62453 R46 2.04379 0.00019 0.00015 -0.00002 0.00012 2.04391 R47 2.62482 -0.00037 0.00032 -0.00083 -0.00051 2.62431 R48 2.63438 0.00032 0.00006 0.00017 0.00023 2.63460 R49 2.04758 0.00016 0.00043 -0.00055 -0.00013 2.04745 R50 2.62322 0.00003 -0.00006 0.00015 0.00009 2.62331 R51 2.04765 0.00027 0.00052 -0.00059 -0.00007 2.04759 A1 1.56033 -0.00063 -0.00137 0.00159 0.00023 1.56056 A2 1.85564 0.00073 0.00288 -0.00315 -0.00027 1.85536 A3 1.90776 0.00082 -0.00064 0.00246 0.00181 1.90958 A4 2.11144 -0.00036 -0.00223 0.00307 0.00083 2.11228 A5 2.26356 -0.00045 0.00279 -0.00535 -0.00255 2.26101 A6 1.79178 -0.00191 -0.00011 -0.00289 -0.00300 1.78877 A7 1.78955 -0.00121 0.00049 -0.00315 -0.00266 1.78689 A8 1.96477 -0.00002 -0.00031 0.00071 0.00040 1.96517 A9 2.00592 0.00200 0.00016 0.00323 0.00339 2.00930 A10 2.12437 -0.00101 0.00025 -0.00220 -0.00195 2.12242 A11 2.15286 -0.00099 -0.00040 -0.00104 -0.00144 2.15142 A12 1.92977 0.00031 0.00011 0.00036 0.00047 1.93024 A13 2.14434 0.00019 0.00016 0.00033 0.00049 2.14484 A14 2.20897 -0.00050 -0.00024 -0.00075 -0.00098 2.20798 A15 1.97331 0.00123 -0.00002 0.00207 0.00205 1.97536 A16 1.89611 -0.00046 0.00183 -0.00409 -0.00226 1.89385 A17 1.85851 -0.00040 -0.00091 0.00070 -0.00020 1.85831 A18 1.92605 -0.00042 -0.00175 0.00233 0.00058 1.92663 A19 1.91358 -0.00030 0.00073 -0.00163 -0.00090 1.91267 A20 1.89364 0.00033 0.00018 0.00049 0.00067 1.89431 A21 1.91773 0.00045 0.00156 -0.00345 -0.00188 1.91585 A22 1.92330 -0.00097 -0.00470 0.00635 0.00164 1.92494 A23 1.87120 -0.00015 0.00111 -0.00363 -0.00253 1.86867 A24 1.90657 0.00013 -0.00043 0.00194 0.00151 1.90808 A25 1.91663 -0.00100 -0.00097 0.00055 -0.00042 1.91622 A26 1.92825 0.00153 0.00346 -0.00188 0.00157 1.92982 A27 1.94953 0.00047 -0.00094 0.00146 0.00055 1.95008 A28 1.93676 -0.00075 -0.00569 0.00822 0.00254 1.93930 A29 1.88041 0.00027 0.00319 -0.00368 -0.00049 1.87992 A30 1.91336 -0.00028 -0.00074 -0.00084 -0.00156 1.91180 A31 1.89604 -0.00013 0.00214 -0.00311 -0.00096 1.89508 A32 1.88592 0.00046 0.00235 -0.00248 -0.00015 1.88577 A33 1.92670 0.00018 -0.00071 0.00151 0.00080 1.92750 A34 1.92276 0.00009 0.00093 -0.00120 -0.00026 1.92250 A35 1.93239 -0.00004 -0.00011 -0.00004 -0.00014 1.93225 A36 1.89603 -0.00010 0.00029 -0.00058 -0.00029 1.89574 A37 1.89742 -0.00014 -0.00079 0.00082 0.00003 1.89745 A38 1.88759 0.00000 0.00039 -0.00054 -0.00015 1.88745 A39 1.97887 0.00066 0.00103 -0.00115 -0.00010 1.97877 A40 2.13611 0.00093 -0.00084 0.00243 0.00161 2.13772 A41 2.16765 -0.00158 0.00006 -0.00184 -0.00176 2.16589 A42 1.93053 0.00040 0.00037 0.00006 0.00043 1.93096 A43 2.10393 -0.00016 0.00082 -0.00157 -0.00075 2.10317 A44 2.24845 -0.00024 -0.00115 0.00151 0.00035 2.24880 A45 1.99018 -0.00041 0.00030 -0.00129 -0.00099 1.98919 A46 2.08802 0.00009 -0.00083 0.00168 0.00085 2.08887 A47 2.20493 0.00032 0.00053 -0.00039 0.00013 2.20506 A48 2.11418 0.00027 0.00103 -0.00136 -0.00033 2.11385 A49 2.09646 0.00005 -0.00043 0.00087 0.00044 2.09690 A50 2.07255 -0.00031 -0.00060 0.00049 -0.00011 2.07243 A51 2.10979 0.00021 0.00034 -0.00023 0.00011 2.10990 A52 2.09926 -0.00027 -0.00067 0.00059 -0.00009 2.09918 A53 2.07401 0.00005 0.00033 -0.00034 -0.00002 2.07399 A54 2.09067 0.00026 0.00085 -0.00101 -0.00016 2.09051 A55 2.09723 0.00015 0.00076 -0.00083 -0.00007 2.09716 A56 2.09525 -0.00041 -0.00161 0.00184 0.00023 2.09548 A57 2.09460 0.00011 0.00046 -0.00055 -0.00009 2.09452 A58 2.09555 0.00052 0.00130 -0.00145 -0.00014 2.09541 A59 2.09303 -0.00063 -0.00176 0.00199 0.00023 2.09326 A60 2.09005 0.00046 0.00138 -0.00158 -0.00020 2.08985 A61 2.09515 -0.00044 -0.00159 0.00179 0.00020 2.09535 A62 2.09798 -0.00001 0.00021 -0.00022 0.00000 2.09798 A63 2.11025 0.00001 -0.00020 0.00034 0.00014 2.11040 A64 2.08471 -0.00022 -0.00099 0.00120 0.00021 2.08491 A65 2.08817 0.00022 0.00120 -0.00156 -0.00035 2.08782 A66 2.10716 -0.00196 -0.00043 -0.00219 -0.00262 2.10454 A67 2.13784 0.00207 0.00026 0.00243 0.00270 2.14053 A68 2.03818 -0.00011 0.00011 -0.00024 -0.00012 2.03807 A69 2.09412 0.00026 0.00056 -0.00061 -0.00005 2.09407 A70 2.09097 -0.00015 -0.00056 0.00070 0.00014 2.09111 A71 2.09810 -0.00011 0.00000 -0.00009 -0.00009 2.09800 A72 2.06746 0.00008 0.00119 -0.00183 -0.00065 2.06682 A73 2.07547 -0.00010 -0.00007 0.00001 -0.00006 2.07541 A74 2.14025 0.00003 -0.00112 0.00183 0.00070 2.14095 A75 2.06047 -0.00001 0.00069 -0.00123 -0.00054 2.05993 A76 2.10246 -0.00007 -0.00149 0.00236 0.00088 2.10334 A77 2.12026 0.00008 0.00080 -0.00113 -0.00033 2.11992 A78 2.08052 0.00021 0.00002 0.00032 0.00034 2.08086 A79 2.12011 -0.00004 0.00076 -0.00132 -0.00055 2.11956 A80 2.08255 -0.00016 -0.00078 0.00100 0.00022 2.08277 A81 2.07929 0.00117 0.00077 0.00032 0.00110 2.08038 A82 2.05108 -0.00079 -0.00052 -0.00025 -0.00078 2.05030 A83 2.15282 -0.00037 -0.00025 -0.00006 -0.00032 2.15250 A84 3.13184 0.00084 0.00797 0.00195 0.00992 3.14176 A85 3.14739 -0.00036 -0.00577 0.00366 -0.00211 3.14528 D1 0.00762 -0.00027 -0.00597 0.00534 -0.00062 0.00700 D2 3.11480 -0.00022 0.00472 -0.01222 -0.00752 3.10728 D3 0.00090 0.00024 0.00408 -0.00249 0.00159 0.00249 D4 -3.11742 0.00011 0.00269 -0.00238 0.00032 -3.11710 D5 1.27212 -0.00002 -0.02960 0.04358 0.01399 1.28611 D6 -0.82961 0.00015 -0.02708 0.03935 0.01227 -0.81734 D7 -2.92891 -0.00105 -0.02923 0.04019 0.01096 -2.91795 D8 0.00061 0.00006 0.00145 -0.00187 -0.00042 0.00019 D9 3.11409 0.00012 -0.00096 0.00385 0.00289 3.11698 D10 -0.00179 -0.00005 -0.00073 0.00065 -0.00008 -0.00187 D11 -3.12897 -0.00008 -0.00348 0.00507 0.00160 -3.12737 D12 -3.11207 -0.00011 0.00209 -0.00593 -0.00384 -3.11590 D13 0.04394 -0.00014 -0.00066 -0.00150 -0.00216 0.04178 D14 -1.55383 -0.00004 -0.00788 0.01406 0.00619 -1.54765 D15 2.58505 0.00000 -0.00695 0.01265 0.00569 2.59074 D16 0.54862 0.00005 -0.00760 0.01375 0.00615 0.55476 D17 1.55328 0.00005 -0.01094 0.02127 0.01033 1.56361 D18 -0.59102 0.00009 -0.01002 0.01985 0.00983 -0.58118 D19 -2.62745 0.00014 -0.01066 0.02095 0.01029 -2.61716 D20 0.00076 -0.00006 -0.00176 0.00256 0.00080 0.00156 D21 3.13307 0.00002 -0.00016 0.00065 0.00049 3.13356 D22 -0.00179 0.00003 0.00135 -0.00220 -0.00085 -0.00264 D23 -3.13394 -0.00005 -0.00029 -0.00024 -0.00053 -3.13447 D24 0.00209 0.00001 -0.00032 0.00084 0.00052 0.00261 D25 3.12860 0.00005 0.00256 -0.00377 -0.00122 3.12739 D26 -0.01397 0.00023 0.00614 -0.00667 -0.00054 -0.01450 D27 -3.12043 0.00012 -0.00475 0.01116 0.00641 -3.11402 D28 0.01489 -0.00005 -0.00294 0.00476 0.00182 0.01671 D29 -3.13745 -0.00009 -0.00337 0.00404 0.00067 -3.13678 D30 0.95106 0.00013 -0.01344 0.01720 0.00375 0.95481 D31 3.06288 -0.00071 -0.01854 0.02409 0.00556 3.06843 D32 -1.10307 0.00063 -0.01515 0.02334 0.00819 -1.09488 D33 3.07864 0.00008 -0.01237 0.01506 0.00270 3.08134 D34 -1.09272 -0.00075 -0.01746 0.02196 0.00450 -1.08822 D35 1.02452 0.00059 -0.01408 0.02121 0.00714 1.03165 D36 -1.11972 0.00005 -0.01278 0.01609 0.00331 -1.11640 D37 0.99210 -0.00079 -0.01787 0.02299 0.00512 0.99722 D38 3.10934 0.00055 -0.01449 0.02224 0.00776 3.11710 D39 -1.05255 -0.00008 -0.00224 -0.03979 -0.04203 -1.09458 D40 1.08829 -0.00065 -0.00788 -0.03393 -0.04183 1.04646 D41 -3.13359 -0.00036 -0.00635 -0.03451 -0.04086 3.10874 D42 3.12221 -0.00012 -0.00097 -0.04073 -0.04170 3.08051 D43 -1.02014 -0.00069 -0.00662 -0.03488 -0.04150 -1.06164 D44 1.04117 -0.00040 -0.00509 -0.03545 -0.04053 1.00064 D45 1.01203 0.00008 -0.00168 -0.04148 -0.04315 0.96888 D46 -3.13032 -0.00050 -0.00732 -0.03562 -0.04295 3.10992 D47 -1.06901 -0.00020 -0.00579 -0.03620 -0.04198 -1.11099 D48 -0.05893 0.00061 0.03329 0.02630 0.05959 0.00066 D49 3.08585 0.00117 0.04100 0.02592 0.06692 -3.13041 D50 2.02393 0.00051 0.03528 0.02034 0.05562 2.07955 D51 -1.11447 0.00107 0.04299 0.01996 0.06296 -1.05151 D52 -2.15508 0.00100 0.03633 0.02191 0.05824 -2.09684 D53 0.98971 0.00156 0.04404 0.02153 0.06557 1.05528 D54 1.01916 -0.00050 -0.00729 0.00892 0.00163 1.02079 D55 3.11319 -0.00046 -0.00679 0.00839 0.00161 3.11480 D56 -1.08284 -0.00042 -0.00577 0.00693 0.00116 -1.08167 D57 -1.13498 0.00034 0.00112 -0.00200 -0.00088 -1.13587 D58 0.95904 0.00038 0.00162 -0.00253 -0.00090 0.95814 D59 3.04620 0.00041 0.00264 -0.00399 -0.00135 3.04485 D60 3.09093 0.00002 -0.00254 0.00328 0.00074 3.09167 D61 -1.09823 0.00007 -0.00204 0.00275 0.00072 -1.09751 D62 0.98893 0.00010 -0.00102 0.00129 0.00027 0.98920 D63 2.38846 -0.00008 -0.00079 -0.00625 -0.00703 2.38143 D64 -0.79133 0.00003 0.01107 -0.02571 -0.01462 -0.80595 D65 -1.73309 -0.00020 -0.00634 0.00067 -0.00568 -1.73877 D66 1.37031 -0.00009 0.00552 -0.01879 -0.01328 1.35703 D67 0.33049 -0.00026 -0.00282 -0.00498 -0.00780 0.32269 D68 -2.84930 -0.00015 0.00905 -0.02444 -0.01539 -2.86469 D69 -0.00881 -0.00016 -0.00163 -0.00062 -0.00225 -0.01106 D70 -3.13881 -0.00012 -0.00116 0.00014 -0.00102 -3.13983 D71 3.10705 -0.00002 -0.00007 -0.00079 -0.00086 3.10619 D72 -0.02295 0.00003 0.00040 -0.00003 0.00038 -0.02257 D73 2.87864 0.00003 0.00376 -0.00569 -0.00193 2.87671 D74 -0.26428 0.00002 0.00323 -0.00506 -0.00184 -0.26612 D75 -0.27513 -0.00002 0.00328 -0.00652 -0.00324 -0.27837 D76 2.86513 -0.00003 0.00274 -0.00589 -0.00314 2.86198 D77 3.13138 -0.00002 -0.00137 0.00195 0.00058 3.13196 D78 -0.02700 -0.00004 -0.00201 0.00267 0.00066 -0.02634 D79 -0.00889 -0.00001 -0.00085 0.00133 0.00049 -0.00841 D80 3.11591 -0.00003 -0.00148 0.00205 0.00057 3.11647 D81 -3.13445 0.00002 0.00143 -0.00199 -0.00056 -3.13501 D82 -0.00354 0.00006 0.00277 -0.00361 -0.00084 -0.00438 D83 0.00584 0.00001 0.00091 -0.00137 -0.00046 0.00538 D84 3.13675 0.00005 0.00225 -0.00300 -0.00075 3.13601 D85 0.00617 -0.00001 -0.00007 -0.00003 -0.00010 0.00607 D86 3.13895 -0.00001 -0.00006 -0.00007 -0.00014 3.13881 D87 -3.11887 0.00001 0.00057 -0.00074 -0.00018 -3.11905 D88 0.01391 0.00001 0.00058 -0.00079 -0.00022 0.01369 D89 3.13833 0.00002 0.00114 -0.00173 -0.00059 3.13774 D90 -0.00029 0.00002 0.00094 -0.00126 -0.00032 -0.00061 D91 0.00554 0.00001 0.00112 -0.00167 -0.00055 0.00499 D92 -3.13307 0.00002 0.00092 -0.00120 -0.00028 -3.13335 D93 -3.14133 -0.00001 -0.00108 0.00169 0.00061 -3.14072 D94 0.00480 -0.00003 -0.00163 0.00224 0.00060 0.00540 D95 -0.00272 -0.00002 -0.00088 0.00122 0.00034 -0.00238 D96 -3.13978 -0.00004 -0.00144 0.00177 0.00034 -3.13944 D97 -0.00012 0.00000 -0.00005 0.00011 0.00006 -0.00007 D98 -3.13101 -0.00004 -0.00138 0.00172 0.00034 -3.13068 D99 3.13693 0.00002 0.00050 -0.00044 0.00006 3.13699 D100 0.00604 -0.00002 -0.00083 0.00117 0.00034 0.00638 D101 -3.13214 0.00011 0.00258 -0.00042 0.00216 -3.12999 D102 0.01002 0.00027 0.00195 0.00317 0.00511 0.01513 D103 0.00643 -0.00041 -0.00470 -0.00005 -0.00475 0.00168 D104 -3.13459 -0.00025 -0.00534 0.00354 -0.00180 -3.13639 D105 -0.01288 0.00061 0.00142 0.00374 0.00516 -0.00772 D106 3.13281 -0.00018 -0.00350 0.00108 -0.00242 3.13038 D107 3.13179 0.00115 0.00885 0.00338 0.01223 -3.13916 D108 -0.00571 0.00036 0.00393 0.00072 0.00465 -0.00106 D109 3.13821 0.00018 0.00216 -0.00044 0.00172 3.13993 D110 -0.00298 0.00017 0.00237 -0.00079 0.00158 -0.00140 D111 -0.00395 0.00002 0.00280 -0.00405 -0.00125 -0.00520 D112 3.13804 0.00000 0.00301 -0.00439 -0.00138 3.13666 D113 3.14034 0.00014 0.00128 0.00060 0.00188 -3.14096 D114 0.00176 -0.00009 -0.00101 0.00047 -0.00054 0.00122 D115 -0.00166 0.00015 0.00107 0.00095 0.00202 0.00036 D116 -3.14024 -0.00008 -0.00122 0.00081 -0.00041 -3.14064 D117 0.00251 -0.00021 -0.00193 -0.00028 -0.00221 0.00031 D118 -3.13672 -0.00037 -0.00294 -0.00124 -0.00418 -3.14090 D119 3.14106 0.00002 0.00038 -0.00014 0.00024 3.14130 D120 0.00182 -0.00014 -0.00062 -0.00110 -0.00173 0.00010 D121 -3.13633 -0.00083 -0.00546 -0.00318 -0.00864 3.13822 D122 0.00124 -0.00005 -0.00061 -0.00056 -0.00117 0.00007 D123 0.00296 -0.00067 -0.00447 -0.00224 -0.00671 -0.00375 D124 3.14053 0.00011 0.00037 0.00038 0.00075 3.14128 Item Value Threshold Converged? Maximum Force 0.002067 0.000002 NO RMS Force 0.000532 0.000001 NO Maximum Displacement 0.366618 0.000006 NO RMS Displacement 0.070072 0.000004 NO Predicted change in Energy=-2.902191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981065 7.954111 6.722731 2 9 0 -1.975531 10.839405 2.772334 3 9 0 2.408449 9.287659 -0.053680 4 8 0 1.103342 8.453767 4.505381 5 7 0 1.110548 11.290458 5.053221 6 7 0 2.157402 11.042761 5.888988 7 7 0 2.649099 12.759018 4.487531 8 7 0 -0.488201 7.370004 6.519675 9 7 0 3.760144 4.130973 12.002140 10 6 0 3.048464 11.946292 5.507708 11 6 0 1.426049 12.312143 4.229748 12 6 0 -0.101728 10.485396 5.109631 13 6 0 -0.043968 9.220719 4.191887 14 6 0 -1.350251 8.362321 4.403236 15 6 0 -1.391541 7.143040 3.458903 16 6 0 -1.469602 7.896052 5.836585 17 6 0 -2.193647 7.232095 8.078151 18 6 0 -0.870272 6.995521 7.799425 19 6 0 2.976556 4.619690 11.292399 20 6 0 0.118783 6.389535 8.708332 21 6 0 -0.129396 6.288190 10.089994 22 6 0 0.800337 5.706469 10.939907 23 6 0 2.012089 5.216346 10.419539 24 6 0 2.275830 5.316917 9.042496 25 6 0 1.335790 5.898009 8.201748 26 6 0 0.087769 9.648567 2.726845 27 6 0 1.202324 9.267004 1.971035 28 6 0 1.315739 9.673437 0.647847 29 6 0 0.356517 10.456743 0.019456 30 6 0 -0.760179 10.843863 0.758946 31 6 0 -0.871407 10.437302 2.081602 32 1 0 4.014540 12.026932 5.986960 33 1 0 0.744836 12.697382 3.485608 34 1 0 0.916455 8.017002 5.359871 35 1 0 -2.207110 9.001854 4.183199 36 1 0 -2.746443 7.008997 8.978129 37 1 0 -1.048500 6.679703 10.510186 38 1 0 0.598116 5.636908 12.002442 39 1 0 3.208050 4.938094 8.639146 40 1 0 1.536546 5.965337 7.139735 41 1 0 1.971558 8.653042 2.419553 42 1 0 0.480073 10.753200 -1.015313 43 1 0 -1.542432 11.454339 0.323686 44 1 0 -0.947942 11.114738 4.835835 45 1 0 -0.220367 10.178099 6.147739 46 1 0 -0.518520 6.507251 3.618807 47 1 0 -2.291410 6.553021 3.645415 48 1 0 -1.405256 7.463304 2.415217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.994162 0.000000 3 F 8.760420 5.441833 0.000000 4 O 4.674256 4.263119 4.814948 0.000000 5 N 5.537127 3.863907 5.637037 2.889117 0.000000 6 N 6.052994 5.180350 6.201509 3.119023 1.362264 7 N 7.731882 5.292827 5.721088 4.574371 2.200866 8 N 2.568420 5.318972 7.434849 2.786562 4.480675 9 N 9.377230 12.770683 13.181854 9.052432 10.323084 10 C 7.332735 5.826490 6.197338 4.121395 2.095756 11 C 6.680573 3.982933 5.334827 3.881647 1.349625 12 C 4.159336 3.016523 5.864754 2.438202 1.456338 13 C 4.078725 2.892440 4.903435 1.415209 2.521631 14 C 2.864655 3.030967 5.903234 2.457420 3.879691 15 C 3.719811 3.804673 5.601567 3.006254 5.099351 16 C 1.753039 4.278893 7.188259 2.950117 4.335069 17 C 1.725833 6.419654 9.567199 5.012714 6.044685 18 C 2.556093 6.424071 8.813352 4.107598 5.469165 19 C 8.215441 11.653305 12.281946 8.017024 9.322471 20 C 3.999946 7.708669 9.508657 4.784894 6.193746 21 C 4.716543 8.813054 10.878033 6.115330 7.206194 22 C 6.093888 10.038014 11.673470 7.003040 8.119744 23 C 6.789207 10.295613 11.243710 6.803233 8.155059 24 C 6.322266 9.374800 9.925966 5.639146 7.277045 25 C 5.005026 8.053619 8.988461 4.499896 6.248397 26 C 5.315639 2.382723 3.639661 2.371102 3.025542 27 C 6.465528 3.635009 2.356827 2.663468 3.688178 28 C 7.636938 4.087222 1.354614 4.051331 4.697252 29 C 7.895348 3.628115 2.362738 4.969224 5.157755 30 C 6.989258 2.351772 3.622476 4.818822 4.705302 31 C 5.670711 1.363043 4.079040 3.702533 3.672402 32 H 8.128205 6.901086 6.824404 4.841246 3.138062 33 H 6.845431 3.370643 5.188485 4.379125 2.137894 34 H 4.129407 4.798425 5.757356 0.977672 3.293512 35 H 2.854118 2.328254 6.271859 3.370948 4.123287 36 H 2.456646 7.333364 10.646069 6.075663 6.972245 37 H 4.438889 8.833848 11.416970 6.620831 7.463178 38 H 6.786407 10.903418 12.726169 8.024704 8.973120 39 H 7.146618 9.803799 9.753118 5.820461 7.590185 40 H 4.953577 7.427342 7.971402 3.649625 5.735148 41 H 6.598054 4.525941 2.590463 2.268080 3.825376 42 H 8.927020 4.514830 2.605989 6.012813 6.124806 43 H 7.434315 2.561561 4.521766 5.787066 5.425280 44 H 4.205178 2.321591 6.205718 3.376053 2.077382 45 H 3.591405 3.861513 6.794200 2.724494 2.051012 46 H 4.218041 4.648328 5.457562 2.684282 5.252663 47 H 3.450877 4.385788 6.576490 3.984560 5.999879 48 H 4.612889 3.442500 4.895719 3.412165 5.285399 6 7 8 9 10 6 N 0.000000 7 N 2.269666 0.000000 8 N 4.570135 6.558486 0.000000 9 N 9.365480 11.495518 7.654879 0.000000 10 C 1.325041 1.364103 5.871498 10.186429 0.000000 11 C 2.213433 1.327404 5.773461 11.523437 2.097441 12 C 2.453921 3.622626 3.441403 10.139005 3.495196 13 C 3.323556 4.456409 3.006840 10.068606 4.327039 14 C 4.657881 5.944145 2.491413 10.087804 5.780432 15 C 5.805871 6.994574 3.199353 10.421099 6.854377 16 C 4.802050 6.513991 1.306325 8.918527 6.076637 17 C 6.184274 8.178730 2.314392 7.775749 7.504036 18 C 5.403400 7.521470 1.387075 6.878168 6.717037 19 C 8.433487 10.614241 6.507508 1.164726 9.335251 20 C 5.810094 8.049098 2.473858 5.404607 7.050147 21 C 6.744171 8.998847 3.747832 4.841322 7.944196 22 C 7.471909 9.735991 4.895521 3.517241 8.573112 23 C 7.382013 9.616985 5.108682 2.595834 8.395971 24 C 6.537884 8.733379 4.268450 3.516979 7.552503 25 C 5.700209 7.911614 2.884975 4.841785 6.839067 26 C 4.028189 4.397196 4.461967 11.400056 4.666739 27 C 4.406342 4.540933 5.210241 11.556138 4.805713 28 C 5.482062 5.103120 6.560364 12.869110 5.637948 29 C 6.167497 5.524500 7.245299 13.970854 6.291760 30 C 5.905013 5.403087 6.732582 13.853000 6.186425 31 C 4.902699 4.855185 5.408480 12.634798 5.420391 32 H 2.104080 2.156077 6.499650 9.929414 1.081429 33 H 3.241813 2.152642 6.253551 12.450171 3.155903 34 H 3.312874 5.123451 1.933083 8.204116 4.472878 35 H 5.111163 6.147493 3.328167 10.975856 6.168070 36 H 7.061285 9.074144 3.357675 7.730675 8.366699 37 H 7.118255 9.322161 4.088353 5.643138 8.339476 38 H 8.308366 10.554851 5.851875 3.502322 9.380517 39 H 6.777477 8.872158 4.905978 3.502282 7.677644 40 H 5.265934 7.377402 2.541095 5.652633 6.381318 41 H 4.216903 4.647002 4.950515 10.745888 4.641328 42 H 7.111023 6.245740 8.316226 14.968862 7.111252 43 H 6.695578 6.050515 7.495564 14.769404 6.942077 44 H 3.279859 3.970350 4.131550 11.058705 4.136925 45 H 2.543301 4.201342 2.845254 9.310543 3.771127 46 H 5.734556 7.062087 3.026598 9.707416 6.773070 47 H 6.706961 7.976979 3.490042 10.598230 7.814714 48 H 6.129612 6.984044 4.206694 11.388366 7.035361 11 12 13 14 15 11 C 0.000000 12 C 2.538759 0.000000 13 C 3.423344 1.563648 0.000000 14 C 4.831049 2.562274 1.577305 0.000000 15 C 5.937394 3.944599 2.582629 1.542763 0.000000 16 C 5.519834 3.017324 2.547981 1.512000 2.495295 17 C 7.329344 4.875675 4.866086 3.936208 4.689217 18 C 6.803098 4.472682 4.318404 3.692239 4.374200 19 C 10.557411 9.061400 8.983891 8.954838 9.317254 20 C 7.539492 5.456680 5.332951 4.958206 5.514106 21 C 8.546923 6.513166 6.587465 6.175090 6.804054 22 C 9.436772 7.592364 7.654971 7.376086 7.926758 23 C 9.434367 7.773432 7.684141 7.576173 7.984191 24 C 8.533338 6.916169 6.644512 6.629155 6.925377 25 C 7.544935 5.715923 5.387311 5.264632 5.610973 26 C 3.338315 2.532560 1.531913 2.555898 3.000322 27 C 3.797988 3.610515 2.547071 3.640013 3.667848 28 C 4.450276 4.751421 3.822823 4.788473 4.651270 29 C 4.723661 5.110840 4.370049 5.149484 5.085876 30 C 4.356823 4.414806 3.864277 4.448267 4.624335 31 C 3.661675 3.124688 2.572553 3.150368 3.608277 32 H 3.141565 4.482155 5.250582 6.687193 7.711627 33 H 1.079910 2.871760 3.634313 4.901447 5.951096 34 H 4.470469 2.681844 1.932753 2.484422 3.115178 35 H 4.915284 2.737116 2.174203 1.091615 2.155214 36 H 8.251070 5.834822 5.924795 4.970965 5.684680 37 H 8.791568 6.674255 6.883803 6.341695 7.074811 38 H 10.279056 8.456268 8.617467 8.304935 8.900519 39 H 8.774675 7.361024 6.978153 7.102562 7.270003 40 H 6.982991 5.218831 4.667477 4.644088 4.848629 41 H 4.118665 3.859087 2.743314 3.879940 3.830246 42 H 5.553003 6.158339 5.453260 6.198956 6.046057 43 H 4.980465 5.091144 4.711415 5.122523 5.332885 44 H 2.727077 1.089547 2.195255 2.815101 4.226950 45 H 3.308098 1.089117 2.184731 2.759888 4.220554 46 H 6.152346 4.268712 2.813632 2.179080 1.091770 47 H 6.879566 4.733097 3.530756 2.175693 1.092096 48 H 5.900852 4.253480 2.845728 2.182539 1.091805 16 17 18 19 20 16 C 0.000000 17 C 2.447386 0.000000 18 C 2.241181 1.372944 0.000000 19 C 7.763296 6.624730 5.713451 0.000000 20 C 3.611024 2.540545 1.473622 4.239884 0.000000 21 C 4.740555 3.033085 2.509167 3.725131 1.407428 22 C 5.999232 4.413742 3.783545 2.457899 2.431259 23 C 6.348737 5.218578 4.282343 1.431111 2.808773 24 C 5.563997 4.957226 3.776360 2.457479 2.432082 25 C 4.178085 3.775180 2.496619 3.725363 1.406887 26 C 3.894508 6.299259 5.804099 10.344245 6.811787 27 C 4.895016 7.278073 6.589797 10.565664 7.405746 28 C 6.151441 8.572360 7.943233 11.899796 8.785678 29 C 6.612930 9.046782 8.603081 12.962061 9.596629 30 C 5.913991 8.286764 8.024351 12.792855 9.154581 31 C 4.573367 6.926779 6.673781 11.553796 7.828055 32 H 6.867503 8.118197 7.243032 9.170187 7.373129 33 H 5.786502 7.719812 7.329994 11.453195 8.213266 34 H 2.436217 4.204505 3.191746 7.140072 3.807509 35 H 2.121415 4.278186 4.346216 9.829265 5.719337 36 H 3.505209 1.079499 2.215749 6.619468 2.943815 37 H 4.847615 2.744320 2.734909 4.588746 2.166431 38 H 6.884546 5.073324 4.654819 2.682512 3.412824 39 H 6.203571 5.895378 4.644443 2.682297 3.413947 40 H 3.802996 4.049646 2.699860 4.596631 2.156500 41 H 4.908230 7.168525 6.306060 9.798231 6.935776 42 H 7.675483 10.111283 9.676941 13.976127 10.664023 43 H 6.561919 8.853427 8.730380 13.691105 9.935501 44 H 3.410801 5.209540 5.075120 9.963661 6.201748 45 H 2.620142 4.037235 3.644070 8.220934 4.585290 46 H 2.784217 4.818422 4.223707 8.640743 5.130622 47 H 2.698209 4.485515 4.412623 9.485019 5.609714 48 H 3.449228 5.722224 5.430906 10.300038 6.563458 21 22 23 24 25 21 C 0.000000 22 C 1.387499 0.000000 23 C 2.417314 1.406892 0.000000 24 C 2.797451 2.434953 1.405675 0.000000 25 C 2.421669 2.796589 2.416742 1.388597 0.000000 26 C 8.096620 9.137958 9.084334 7.964813 6.752689 27 C 8.750104 9.658140 9.404296 8.170751 7.084471 28 C 10.134222 11.042145 10.762738 9.506376 8.444862 29 C 10.910027 11.917145 11.762841 10.560153 9.417587 30 C 10.402908 11.509995 11.518744 10.410652 9.178772 31 C 9.049865 10.180622 10.251543 9.196602 7.933038 32 H 8.181702 8.649337 8.369089 7.575204 7.045899 33 H 9.244455 10.219712 10.278679 9.364519 8.295944 34 H 5.143604 6.040600 5.885944 4.764461 3.569628 35 H 6.824301 8.096752 8.427552 7.568902 6.191504 36 H 2.933385 4.257324 5.285347 5.300048 4.301359 37 H 1.083788 2.133084 3.393647 3.881040 3.409512 38 H 2.147300 1.083842 2.163740 3.417367 3.880414 39 H 3.881528 3.417744 2.162764 1.084081 2.148979 40 H 3.403473 3.879475 3.397683 2.141843 1.082917 41 H 8.297120 9.091230 8.707026 7.421973 6.436473 42 H 11.984808 12.980729 12.796862 11.573134 10.452720 43 H 11.138517 12.297590 12.388440 11.325402 10.060857 44 H 7.181349 8.340596 8.644684 7.855153 6.615063 45 H 5.539047 6.633414 6.917451 6.183988 4.995973 46 H 6.486576 7.481920 7.370235 6.216244 4.981263 47 H 6.802723 7.967758 8.136066 7.177473 5.860528 48 H 7.868350 8.978945 8.988673 7.878973 6.591466 26 27 28 29 30 26 C 0.000000 27 C 1.399669 0.000000 28 C 2.414697 1.388840 0.000000 29 C 2.838192 2.437115 1.388723 0.000000 30 C 2.453645 2.794112 2.385723 1.394172 0.000000 31 C 1.399450 2.383734 2.724473 2.400130 1.388194 32 H 5.630675 5.626137 6.428732 7.173405 7.178421 33 H 3.209787 3.777661 4.186055 4.145535 3.624264 34 H 3.206485 3.623318 5.010626 5.897957 5.654268 35 H 2.793863 4.072863 5.035892 5.101534 4.148749 36 H 7.353818 8.354085 9.643348 10.088268 9.284741 37 H 8.407476 9.202035 10.574394 11.238128 10.607075 38 H 10.118822 10.685120 12.072091 12.918249 12.464893 39 H 8.178020 8.199153 9.479725 10.624773 10.617085 40 H 5.927793 6.142326 7.479530 8.500798 8.354006 41 H 2.152710 1.081591 2.147149 3.409129 3.875525 42 H 3.921462 3.413019 2.151819 1.083466 2.166665 43 H 3.419583 3.877097 3.383169 2.166509 1.083537 44 H 2.769511 4.030490 4.974017 5.033099 4.090190 45 H 3.475322 4.505442 5.732636 6.161680 5.456531 46 H 3.321302 3.645915 4.713369 5.414749 5.200327 47 H 4.010819 4.730267 5.633288 5.949634 5.393301 48 H 2.664884 3.201579 3.925825 4.219502 3.819363 31 32 33 34 35 31 C 0.000000 32 H 6.453776 0.000000 33 H 3.113107 4.170999 0.000000 34 H 4.449871 5.105968 5.044628 0.000000 35 H 2.874252 7.149376 4.780957 3.480107 0.000000 36 H 7.926608 8.935192 8.643758 5.246398 5.220509 37 H 9.229948 8.642153 9.421954 5.672316 6.838532 38 H 11.118738 9.417557 11.063828 7.063281 8.962851 39 H 9.480751 7.611579 9.634985 5.048240 8.105156 40 H 7.168083 6.649231 7.700641 2.785993 5.654776 41 H 3.373462 5.318205 4.358670 3.187986 4.548998 42 H 3.393696 7.946488 4.910013 6.951271 6.108412 43 H 2.138904 7.954903 4.095669 6.574540 4.620858 44 H 2.837354 5.175270 2.682047 3.653293 2.544743 45 H 4.126077 4.623686 3.790165 2.565821 3.031520 46 H 4.234717 7.524869 6.319140 2.714738 3.064786 47 H 4.421488 8.672459 6.855473 3.920842 2.508605 48 H 3.039895 7.934623 5.758837 3.790503 2.477068 36 37 38 39 40 36 H 0.000000 37 H 2.310550 0.000000 38 H 4.713298 2.454709 0.000000 39 H 6.313441 4.965099 4.314146 0.000000 40 H 4.776287 4.307288 4.963309 2.469289 0.000000 41 H 8.244837 8.858508 10.139781 7.349360 5.449138 42 H 11.148917 12.319376 13.987577 11.595943 9.515491 43 H 9.803576 11.260813 13.221868 11.583411 9.277272 44 H 6.103303 7.202631 9.151894 8.359926 6.164167 45 H 4.943215 5.652921 7.454521 6.739347 4.670991 46 H 5.825609 6.913879 8.502335 6.446191 4.112651 47 H 5.371481 6.977532 8.889799 7.601934 5.216214 48 H 6.713941 8.140629 9.963138 8.148410 5.763608 41 42 43 44 45 41 H 0.000000 42 H 4.293425 0.000000 43 H 4.958634 2.524884 0.000000 44 H 4.519053 6.033728 4.563797 0.000000 45 H 4.585815 7.220157 6.107065 1.768544 0.000000 46 H 3.499016 6.363988 6.031576 4.784819 4.467607 47 H 4.907721 6.858936 5.968063 4.902170 4.867447 48 H 3.580275 5.113356 4.507958 4.404713 4.765060 46 47 48 46 H 0.000000 47 H 1.773680 0.000000 48 H 1.774534 1.768409 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2259857 0.0709454 0.0646338 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.8461394329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= -0.051915 -0.002705 0.006469 Rot= 0.999999 0.000085 -0.000781 0.001224 Ang= 0.17 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1341 717. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3081 2500. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44387632 A.U. after 10 cycles NFock= 10 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 -0.000268635 0.000708512 -0.000236267 2 9 -0.000558268 -0.000015552 0.000394134 3 9 -0.000911034 0.000319122 0.000424193 4 8 -0.001109943 0.000835169 -0.000617351 5 7 -0.000305280 -0.001141792 0.000946976 6 7 -0.000027662 -0.000554788 0.000151614 7 7 -0.000833142 -0.000365361 -0.000298197 8 7 0.000070251 0.000696147 0.000374647 9 7 -0.000560660 0.000493568 -0.000529225 10 6 -0.001211656 0.000317436 -0.000633365 11 6 0.001516323 0.000981688 0.000572909 12 6 0.001004621 -0.000259888 -0.000440091 13 6 0.000513431 0.000190352 0.000046178 14 6 0.000754069 0.000247438 0.000110728 15 6 0.000055722 0.000010562 0.000384281 16 6 -0.000183781 -0.000583835 -0.000189527 17 6 0.000059528 -0.000065287 -0.000371227 18 6 0.000397815 -0.000028304 -0.000337032 19 6 0.000895567 -0.000881605 0.000914008 20 6 0.000278368 -0.000026815 0.000058416 21 6 0.000481998 -0.000197309 -0.000710329 22 6 0.000413638 -0.000052158 -0.000852922 23 6 0.000068988 0.000095217 0.000116651 24 6 -0.000835965 0.000250274 0.000621931 25 6 -0.000638084 0.000126195 0.000189180 26 6 -0.000200008 -0.000012653 -0.000444043 27 6 -0.000172107 -0.000082877 0.000024226 28 6 0.000950259 -0.000254764 -0.000619731 29 6 0.000162736 -0.000155575 0.000067762 30 6 0.000123653 -0.000159432 0.000232234 31 6 0.000359029 -0.000047172 -0.000081248 32 1 0.000103532 0.000015692 0.000008610 33 1 0.000017522 0.000231784 -0.000422675 34 1 0.000531179 -0.001080461 0.000851075 35 1 -0.000438639 0.000556559 -0.000326539 36 1 -0.000056598 -0.000094132 0.000192555 37 1 -0.000371380 0.000248294 0.000031364 38 1 0.000205733 -0.000122035 0.000289134 39 1 0.000228708 -0.000087673 0.000142571 40 1 -0.000118388 0.000252147 -0.000332049 41 1 0.000085363 0.000123300 0.000102534 42 1 0.000141178 0.000009526 -0.000178684 43 1 -0.000281967 0.000157456 -0.000028609 44 1 -0.000241584 0.000394819 -0.000351141 45 1 -0.000042870 -0.000393919 0.000767887 46 1 0.000345999 -0.000162414 0.000013631 47 1 -0.000427532 -0.000452519 0.000157533 48 1 0.000029975 0.000017062 -0.000186711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516323 RMS 0.000468158 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 0.001711315 RMS 0.000355606 Search for a local minimum. Step number 4 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.70D-04 DEPred=-2.90D-04 R= 5.86D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 4.2426D-01 6.0987D-01 Trust test= 5.86D-01 RLast= 2.03D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00219 0.00231 0.00357 0.00566 0.00656 Eigenvalues --- 0.00968 0.01106 0.01161 0.01326 0.01475 Eigenvalues --- 0.01599 0.01624 0.01676 0.01738 0.01749 Eigenvalues --- 0.01926 0.02021 0.02024 0.02085 0.02093 Eigenvalues --- 0.02117 0.02126 0.02129 0.02130 0.02160 Eigenvalues --- 0.02161 0.02167 0.02175 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02227 0.02290 0.02404 Eigenvalues --- 0.02458 0.02489 0.02744 0.04158 0.04385 Eigenvalues --- 0.04707 0.05346 0.05399 0.05497 0.05572 Eigenvalues --- 0.05858 0.06710 0.07499 0.09644 0.12689 Eigenvalues --- 0.15673 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16021 0.16310 0.16981 Eigenvalues --- 0.17680 0.18172 0.20036 0.21769 0.22052 Eigenvalues --- 0.22386 0.22694 0.23116 0.23524 0.23719 Eigenvalues --- 0.23745 0.24295 0.24610 0.24946 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25243 Eigenvalues --- 0.25817 0.26433 0.27329 0.28254 0.28839 Eigenvalues --- 0.29207 0.30341 0.32145 0.34007 0.34351 Eigenvalues --- 0.34438 0.34497 0.34616 0.34800 0.35141 Eigenvalues --- 0.35351 0.35367 0.35388 0.35443 0.35456 Eigenvalues --- 0.35494 0.35678 0.35761 0.35869 0.35937 Eigenvalues --- 0.36282 0.38028 0.40693 0.41159 0.41874 Eigenvalues --- 0.42367 0.42658 0.43284 0.44761 0.45165 Eigenvalues --- 0.45962 0.46077 0.46108 0.46412 0.46529 Eigenvalues --- 0.47235 0.47518 0.47741 0.48722 0.50399 Eigenvalues --- 0.51452 0.52487 0.52680 0.54642 0.58628 Eigenvalues --- 0.61638 0.63490 1.25636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.52352566D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49290 0.21885 0.23598 0.05227 Iteration 1 RMS(Cart)= 0.05816473 RMS(Int)= 0.00034927 Iteration 2 RMS(Cart)= 0.00095069 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31276 -0.00009 0.00213 -0.00339 -0.00126 3.31150 R2 3.26135 0.00033 0.00065 -0.00038 0.00027 3.26162 R3 2.57578 0.00065 0.00090 -0.00079 0.00011 2.57589 R4 2.55985 -0.00104 -0.00249 0.00282 0.00033 2.56018 R5 2.67436 -0.00028 -0.00190 0.00251 0.00061 2.67496 R6 1.84753 0.00113 -0.00052 0.00184 0.00132 1.84885 R7 2.57431 -0.00052 0.00053 -0.00133 -0.00081 2.57350 R8 2.55042 0.00091 0.00121 -0.00089 0.00032 2.55074 R9 2.75208 -0.00092 -0.00239 0.00240 0.00001 2.75209 R10 2.50396 -0.00002 -0.00032 0.00044 0.00013 2.50409 R11 2.57778 -0.00036 -0.00011 -0.00021 -0.00032 2.57746 R12 2.50843 -0.00154 -0.00148 0.00084 -0.00064 2.50779 R13 2.46860 -0.00036 -0.00109 0.00137 0.00027 2.46887 R14 2.62119 -0.00070 -0.00035 -0.00016 -0.00051 2.62068 R15 2.20101 -0.00091 -0.00036 0.00019 -0.00017 2.20085 R16 2.04361 0.00010 0.00023 -0.00025 -0.00003 2.04358 R17 2.04073 0.00036 0.00046 -0.00021 0.00026 2.04099 R18 2.95487 -0.00044 -0.00003 -0.00067 -0.00069 2.95418 R19 2.05894 0.00050 0.00058 -0.00004 0.00054 2.05949 R20 2.05813 0.00085 0.00072 -0.00003 0.00068 2.05882 R21 2.98067 -0.00090 -0.00150 0.00102 -0.00048 2.98019 R22 2.89490 0.00005 0.00043 -0.00055 -0.00013 2.89477 R23 2.91540 0.00024 0.00004 0.00038 0.00042 2.91582 R24 2.85727 -0.00082 -0.00092 0.00019 -0.00073 2.85654 R25 2.06285 0.00074 0.00081 -0.00047 0.00034 2.06320 R26 2.06315 0.00038 0.00025 0.00012 0.00037 2.06352 R27 2.06376 0.00062 0.00061 -0.00003 0.00058 2.06434 R28 2.06321 0.00018 0.00051 -0.00047 0.00004 2.06326 R29 2.59449 0.00026 0.00016 0.00001 0.00018 2.59466 R30 2.03996 0.00021 0.00027 -0.00014 0.00013 2.04009 R31 2.78474 -0.00005 -0.00006 0.00009 0.00003 2.78477 R32 2.70441 0.00062 0.00044 0.00009 0.00052 2.70493 R33 2.65965 -0.00053 -0.00036 -0.00002 -0.00038 2.65927 R34 2.65863 -0.00077 -0.00034 -0.00032 -0.00066 2.65797 R35 2.62199 0.00039 -0.00006 0.00050 0.00044 2.62244 R36 2.04806 0.00042 0.00052 -0.00021 0.00031 2.04837 R37 2.65864 -0.00057 -0.00017 -0.00038 -0.00055 2.65809 R38 2.04816 0.00025 0.00039 -0.00024 0.00015 2.04831 R39 2.65634 -0.00037 -0.00027 0.00000 -0.00027 2.65607 R40 2.62407 0.00044 -0.00001 0.00048 0.00047 2.62454 R41 2.04862 0.00017 0.00036 -0.00031 0.00005 2.04867 R42 2.04642 0.00032 0.00026 0.00002 0.00028 2.04670 R43 2.64499 -0.00003 0.00011 -0.00023 -0.00012 2.64487 R44 2.64458 -0.00021 -0.00039 0.00056 0.00017 2.64475 R45 2.62453 0.00013 0.00045 -0.00058 -0.00013 2.62440 R46 2.04391 0.00003 0.00003 0.00005 0.00008 2.04399 R47 2.62431 -0.00007 0.00043 -0.00073 -0.00031 2.62400 R48 2.63460 0.00035 -0.00007 0.00047 0.00040 2.63500 R49 2.04745 0.00019 0.00030 -0.00019 0.00011 2.04756 R50 2.62331 -0.00004 -0.00008 0.00008 0.00001 2.62332 R51 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-0.00041 0.00047 0.00005 -3.14059 D117 0.00031 0.00001 0.00016 -0.00080 -0.00065 -0.00034 D118 -3.14090 0.00003 0.00067 -0.00177 -0.00110 3.14118 D119 3.14130 0.00001 0.00008 0.00015 0.00024 3.14154 D120 0.00010 0.00003 0.00059 -0.00081 -0.00022 -0.00012 D121 3.13822 0.00010 0.00170 -0.00361 -0.00192 3.13631 D122 0.00007 -0.00002 0.00028 -0.00105 -0.00077 -0.00070 D123 -0.00375 0.00008 0.00120 -0.00267 -0.00147 -0.00521 D124 3.14128 -0.00004 -0.00022 -0.00011 -0.00032 3.14096 Item Value Threshold Converged? Maximum Force 0.001711 0.000002 NO RMS Force 0.000356 0.000001 NO Maximum Displacement 0.217839 0.000006 NO RMS Displacement 0.058343 0.000004 NO Predicted change in Energy=-1.078980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982412 7.939851 6.685010 2 9 0 -1.973924 10.865223 2.819362 3 9 0 2.346448 9.346794 -0.120896 4 8 0 1.116475 8.413747 4.438481 5 7 0 1.137831 11.223764 5.080785 6 7 0 2.185830 10.939832 5.902781 7 7 0 2.680901 12.704943 4.561473 8 7 0 -0.485229 7.366740 6.504083 9 7 0 3.756483 4.225092 12.047779 10 6 0 3.078457 11.853443 5.550015 11 6 0 1.454887 12.273403 4.293588 12 6 0 -0.080379 10.426413 5.114404 13 6 0 -0.035713 9.187978 4.161442 14 6 0 -1.339251 8.325289 4.370359 15 6 0 -1.367767 7.094397 3.440364 16 6 0 -1.466889 7.874858 5.807648 17 6 0 -2.199731 7.234501 8.052080 18 6 0 -0.872569 7.004666 7.785529 19 6 0 2.969211 4.695919 11.330208 20 6 0 0.114917 6.416227 8.707599 21 6 0 -0.140842 6.328991 10.088635 22 6 0 0.787732 5.763520 10.951074 23 6 0 2.005902 5.275795 10.444402 24 6 0 2.277022 5.362695 9.068010 25 6 0 1.338196 5.927545 8.214523 26 6 0 0.074976 9.653569 2.706270 27 6 0 1.173588 9.282785 1.922389 28 6 0 1.269038 9.723645 0.608913 29 6 0 0.307267 10.531888 0.017443 30 6 0 -0.793181 10.909820 0.785874 31 6 0 -0.886603 10.469212 2.098974 32 1 0 4.046986 11.911656 6.027529 33 1 0 0.772963 12.689324 3.566614 34 1 0 0.940852 7.944632 5.278895 35 1 0 -2.197532 8.958705 4.137645 36 1 0 -2.757233 7.017855 8.950816 37 1 0 -1.065355 6.719212 10.498460 38 1 0 0.579736 5.704757 12.013226 39 1 0 3.214618 4.986062 8.675135 40 1 0 1.545155 5.984821 7.152957 41 1 0 1.944443 8.650380 2.341651 42 1 0 0.416685 10.854887 -1.011013 43 1 0 -1.576282 11.539604 0.380332 44 1 0 -0.921709 11.071182 4.861074 45 1 0 -0.199144 10.088981 6.143481 46 1 0 -0.489775 6.467725 3.610081 47 1 0 -2.263249 6.498686 3.631629 48 1 0 -1.381193 7.401997 2.392848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.951574 0.000000 3 F 8.757659 5.442091 0.000000 4 O 4.698121 4.264018 4.813661 0.000000 5 N 5.507633 3.863367 5.660499 2.882570 0.000000 6 N 6.026814 5.178474 6.232836 3.109470 1.361836 7 N 7.699911 5.299709 5.771793 4.569127 2.201054 8 N 2.568484 5.294598 7.471905 2.815740 4.420039 9 N 9.379308 12.731558 13.277675 9.078319 10.216543 10 C 7.303324 5.827487 6.243265 4.112954 2.093490 11 C 6.647420 3.989117 5.370995 3.877172 1.349794 12 C 4.131778 3.007538 5.870556 2.437243 1.456343 13 C 4.075445 2.893266 4.902890 1.415529 2.523257 14 C 2.864638 3.042970 5.899086 2.458263 3.878376 15 C 3.721505 3.869392 5.617050 2.984691 5.101046 16 C 1.752370 4.257842 7.201094 2.973010 4.304424 17 C 1.725974 6.372948 9.587860 5.044397 5.990170 18 C 2.556785 6.385898 8.852073 4.140596 5.399828 19 C 8.217224 11.615911 12.375228 8.046787 9.220738 20 C 4.000717 7.669951 9.566100 4.818565 6.108400 21 C 4.717420 8.762415 10.932899 6.152341 7.118454 22 C 6.095055 9.988936 11.741293 7.038866 8.024782 23 C 6.790692 10.257775 11.327600 6.834392 8.056071 24 C 6.323137 9.348473 10.015680 5.664656 7.179684 25 C 5.005640 8.028609 9.065707 4.526461 6.157142 26 C 5.302341 2.383041 3.639583 2.371168 3.038667 27 C 6.462071 3.635313 2.356843 2.662557 3.707309 28 C 7.627300 4.087308 1.354788 4.050272 4.718603 29 C 7.873823 3.628456 2.362593 4.968593 5.177447 30 C 6.957964 2.351854 3.622506 4.818579 4.719494 31 C 5.641082 1.363103 4.079248 3.702776 3.682238 32 H 8.100614 6.902080 6.875571 4.832012 3.135714 33 H 6.810633 3.380994 5.219779 4.377067 2.138622 34 H 4.167635 4.803652 5.753217 0.978370 3.291012 35 H 2.853624 2.328665 6.239675 3.371962 4.140610 36 H 2.456554 7.280834 10.666184 6.108624 6.916527 37 H 4.439309 8.774021 11.459289 6.659968 7.382156 38 H 6.787814 10.847982 12.791505 8.062473 8.878606 39 H 7.147632 9.786500 9.855956 5.839560 7.492752 40 H 4.953784 7.415004 8.053190 3.667673 5.648569 41 H 6.606324 4.526293 2.590509 2.266764 3.843928 42 H 8.903936 4.515185 2.605885 6.012143 6.145414 43 H 7.394889 2.561596 4.521886 5.787098 5.436949 44 H 4.168749 2.306115 6.202773 3.375610 2.076838 45 H 3.557892 3.847357 6.802447 2.728422 2.050502 46 H 4.223220 4.708070 5.500308 2.655803 5.237555 47 H 3.452143 4.450857 6.591090 3.967493 5.999480 48 H 4.612575 3.539376 4.898617 3.383283 5.308144 6 7 8 9 10 6 N 0.000000 7 N 2.271523 0.000000 8 N 4.501457 6.503425 0.000000 9 N 9.236649 11.362637 7.654713 0.000000 10 C 1.325108 1.363935 5.808667 10.043524 0.000000 11 C 2.214089 1.327065 5.720636 11.410527 2.095461 12 C 2.453740 3.622444 3.384777 10.062285 3.493482 13 C 3.322124 4.461957 3.001157 10.060084 4.327921 14 C 4.648693 5.948068 2.490170 10.085677 5.775431 15 C 5.786097 7.009053 3.199909 10.420098 6.846025 16 C 4.769221 6.487436 1.306469 8.918724 6.046129 17 C 6.130425 8.119769 2.313719 7.778086 7.446759 18 C 5.327672 7.450829 1.386807 6.879021 6.642196 19 C 8.310061 10.490156 6.508297 1.164638 9.200691 20 C 5.711278 7.957549 2.473687 5.405449 6.950987 21 C 6.647905 8.897445 3.747604 4.842909 7.841079 22 C 7.364384 9.622601 4.895556 3.518949 8.456123 23 C 7.262233 9.500354 5.109198 2.596021 8.268667 24 C 6.413381 8.624419 4.268483 3.515959 7.426197 25 C 5.584413 7.815418 2.884747 4.841519 6.726394 26 C 4.040775 4.420804 4.468423 11.414273 4.684788 27 C 4.428764 4.576889 5.235917 11.609268 4.836990 28 C 5.508598 5.148225 6.586766 12.933256 5.676666 29 C 6.191334 5.568169 7.261041 14.014340 6.327350 30 C 5.920991 5.435702 6.733956 13.864181 6.211042 31 C 4.912257 4.877446 5.402908 12.630360 5.435759 32 H 2.103308 2.155182 6.436175 9.767859 1.081414 33 H 3.242620 2.151794 6.208194 12.348067 3.154026 34 H 3.303094 5.118889 1.966915 8.220738 4.463369 35 H 5.123908 6.165472 3.326615 10.973951 6.181453 36 H 7.007589 9.010139 3.357115 7.734287 8.306843 37 H 7.035916 9.225575 4.087894 5.645453 8.247340 38 H 8.205065 10.437726 5.852092 3.504615 9.264072 39 H 6.647687 8.762887 4.906115 3.499631 7.546247 40 H 5.150295 7.291484 2.540314 5.652070 6.273847 41 H 4.240460 4.680754 4.987673 10.820146 4.673243 42 H 7.137060 6.293010 8.334104 15.021334 7.150471 43 H 6.708997 6.079766 7.490228 14.767186 6.963527 44 H 3.280122 3.967082 4.075891 10.972836 4.133751 45 H 2.543617 4.200079 2.760883 9.213735 3.769376 46 H 5.693424 7.061248 3.030429 9.708494 6.745486 47 H 6.684027 7.989171 3.487960 10.594243 7.803041 48 H 6.128586 7.023161 4.207880 11.388860 7.047806 11 12 13 14 15 11 C 0.000000 12 C 2.538139 0.000000 13 C 3.429168 1.563282 0.000000 14 C 4.837427 2.559899 1.577051 0.000000 15 C 5.959653 3.944883 2.584067 1.542983 0.000000 16 C 5.493300 2.985536 2.546083 1.511615 2.494590 17 C 7.271384 4.828032 4.861698 3.935138 4.688253 18 C 6.735748 4.412576 4.312909 3.691236 4.374212 19 C 10.451099 8.987479 8.977716 8.954031 9.317281 20 C 7.455570 5.388022 5.326616 4.956891 5.513803 21 C 8.453695 6.444804 6.581526 6.174146 6.803727 22 C 9.335191 7.520831 7.648796 7.375129 7.926422 23 C 9.332880 7.700021 7.677823 7.575187 7.984079 24 C 8.439721 6.843214 6.637465 6.627392 6.924860 25 C 7.460379 5.644724 5.380104 5.262651 5.610381 26 C 3.359652 2.533877 1.531846 2.556082 3.028161 27 C 3.826944 3.615145 2.546518 3.636443 3.681274 28 C 4.484711 4.755445 3.822274 4.786131 4.677905 29 C 4.757658 5.112768 4.369949 5.150532 5.132102 30 C 4.383745 4.413382 3.864318 4.452699 4.683366 31 C 3.681577 3.121641 2.572809 3.156024 3.663362 32 H 3.139489 4.480501 5.250632 6.679805 7.695385 33 H 1.080046 2.871343 3.642417 4.914494 5.991817 34 H 4.469152 2.688718 1.936051 2.483789 3.071290 35 H 4.934744 2.755097 2.174073 1.091796 2.156469 36 H 8.188560 5.788080 5.920659 4.969974 5.683446 37 H 8.700638 6.610717 6.878428 6.340987 7.074527 38 H 10.173780 8.385912 8.611743 8.304403 8.900440 39 H 8.683314 7.289254 6.970952 7.100652 7.269536 40 H 6.908719 5.150320 4.659240 4.641168 4.847641 41 H 4.144396 3.865534 2.742566 3.873497 3.820862 42 H 5.588277 6.160470 5.453214 6.200108 6.094285 43 H 5.003999 5.088060 4.711718 5.129164 5.400661 44 H 2.723157 1.089835 2.195662 2.820474 4.246434 45 H 3.305997 1.089479 2.183345 2.748530 4.200006 46 H 6.160746 4.254621 2.812463 2.179490 1.091967 47 H 6.900005 4.731869 3.531984 2.176229 1.092402 48 H 5.948677 4.271543 2.850960 2.182837 1.091828 16 17 18 19 20 16 C 0.000000 17 C 2.446342 0.000000 18 C 2.241085 1.373037 0.000000 19 C 7.764233 6.626348 5.714398 0.000000 20 C 3.611015 2.541037 1.473635 4.240818 0.000000 21 C 4.740776 3.034226 2.509235 3.725702 1.407226 22 C 5.999658 4.415075 3.783876 2.458122 2.431437 23 C 6.349401 5.219874 4.283013 1.431388 2.809431 24 C 5.563973 4.957528 3.776341 2.457897 2.431980 25 C 4.177748 3.775109 2.496339 3.726206 1.406537 26 C 3.893546 6.293160 5.806324 10.359884 6.818939 27 C 4.904040 7.290258 6.614605 10.619353 7.441573 28 C 6.158746 8.580730 7.967631 11.963059 8.823815 29 C 6.613161 9.039535 8.612576 13.004735 9.617404 30 C 5.906191 8.263420 8.015716 12.804341 9.152636 31 C 4.563076 6.901241 6.658842 11.550493 7.816882 32 H 6.837170 8.062014 7.167367 9.019250 7.269366 33 H 5.763527 7.662337 7.267899 11.357439 8.137228 34 H 2.466103 4.249483 3.233457 7.161478 3.843722 35 H 2.120725 4.277345 4.345210 9.828507 5.718049 36 H 3.504133 1.079570 2.215858 6.621560 2.944546 37 H 4.847728 2.745379 2.734711 4.589471 2.166108 38 H 6.885289 5.075059 4.655360 2.682137 3.413124 39 H 6.203558 5.895663 4.644487 2.682130 3.413880 40 H 3.801908 4.048987 2.699189 4.597677 2.156062 41 H 4.924606 7.196380 6.346632 9.873301 6.990271 42 H 7.676103 10.104083 9.688423 14.026904 10.688507 43 H 6.549663 8.819202 8.711935 13.689314 9.922324 44 H 3.377826 5.151308 5.009132 9.880938 6.126903 45 H 2.573383 3.974061 3.558487 8.125622 4.490263 46 H 2.786409 4.821126 4.227198 8.643162 5.133517 47 H 2.695014 4.481724 4.409636 9.481389 5.606063 48 H 3.448449 5.720574 5.431167 10.301713 6.564005 21 22 23 24 25 21 C 0.000000 22 C 1.387734 0.000000 23 C 2.417499 1.406603 0.000000 24 C 2.796689 2.434045 1.405529 0.000000 25 C 2.420952 2.796181 2.417224 1.388845 0.000000 26 C 8.099303 9.144249 9.097916 7.983254 6.769035 27 C 8.782949 9.698003 9.453752 8.224632 7.132719 28 C 10.167427 11.084879 10.819574 9.570279 8.500615 29 C 10.922182 11.937858 11.799718 10.607226 9.458060 30 C 10.389943 11.502825 11.526677 10.430269 9.195143 31 C 9.029522 10.163985 10.246186 9.200679 7.935767 32 H 8.074444 8.524295 8.228575 7.434124 6.923155 33 H 9.155634 10.124091 10.187469 9.284775 8.224609 34 H 5.187866 6.079005 5.910963 4.775891 3.583913 35 H 6.823464 8.095914 8.426617 7.567128 6.189526 36 H 2.935076 4.259245 5.287063 5.300662 4.301563 37 H 1.083953 2.133574 3.393965 3.880440 3.408836 38 H 2.147777 1.083920 2.163138 3.416443 3.880082 39 H 3.880792 3.416740 2.162231 1.084107 2.149305 40 H 3.402829 3.879221 3.398326 2.142452 1.083067 41 H 8.351827 9.153911 8.777595 7.494223 6.501691 42 H 11.999865 13.005815 12.840499 11.628058 10.499447 43 H 11.111351 12.275679 12.383572 11.334809 10.067966 44 H 7.101093 8.257212 8.563350 7.779268 6.542919 45 H 5.450245 6.541903 6.821064 6.084575 4.895935 46 H 6.489428 7.484525 7.372723 6.218139 4.983388 47 H 6.798996 7.963871 8.132343 7.173478 5.856580 48 H 7.868606 8.979537 8.990032 7.880297 6.592495 26 27 28 29 30 26 C 0.000000 27 C 1.399607 0.000000 28 C 2.414457 1.388772 0.000000 29 C 2.838167 2.437127 1.388560 0.000000 30 C 2.453525 2.794117 2.385597 1.394382 0.000000 31 C 1.399541 2.383942 2.724508 2.400422 1.388199 32 H 5.648592 5.658582 6.470378 7.211823 7.204571 33 H 3.231592 3.803746 4.217741 4.179476 3.654033 34 H 3.207586 3.620905 5.008126 5.897305 5.655657 35 H 2.774160 4.046831 5.005417 5.071981 4.124733 36 H 7.345934 8.365408 9.649845 10.076941 9.255872 37 H 8.404108 9.226796 10.596185 11.237095 10.581569 38 H 10.122614 10.722869 12.111356 12.933454 12.451145 39 H 8.201849 8.259976 9.554785 10.684779 10.648652 40 H 5.949299 6.194632 7.541853 8.551242 8.382313 41 H 2.152729 1.081634 2.147196 3.409158 3.875576 42 H 3.921495 3.413101 2.151831 1.083524 2.166932 43 H 3.419615 3.877236 3.383165 2.166780 1.083670 44 H 2.765174 4.027965 4.969518 5.026130 4.080419 45 H 3.475506 4.511314 5.737636 6.162869 5.452578 46 H 3.359378 3.679626 4.764603 5.482677 5.272609 47 H 4.034460 4.741789 5.658111 5.994715 5.451378 48 H 2.699674 3.207118 3.949202 4.276642 3.902941 31 32 33 34 35 31 C 0.000000 32 H 6.469504 0.000000 33 H 3.136403 4.168944 0.000000 34 H 4.452527 5.093702 5.046998 0.000000 35 H 2.855932 7.161396 4.802857 3.490022 0.000000 36 H 7.896762 8.876503 8.580062 5.293180 5.219844 37 H 9.200316 8.549078 9.331245 5.724542 6.837917 38 H 11.096962 9.293868 10.962059 7.106240 8.962486 39 H 9.493726 7.461000 9.560277 5.045552 8.103214 40 H 7.180943 6.530936 7.642545 2.778155 5.651885 41 H 3.373701 5.351851 4.380179 3.183187 4.525110 42 H 3.394013 7.989801 4.944367 6.950344 6.077691 43 H 2.138955 7.978120 4.122281 6.576908 4.600478 44 H 2.827153 5.172518 2.676924 3.663198 2.571698 45 H 4.120098 4.622252 3.787745 2.577854 3.048681 46 H 4.295674 7.487499 6.348598 2.648187 3.065900 47 H 4.473171 8.652147 6.895419 3.882076 2.512382 48 H 3.120704 7.938077 5.828718 3.743744 2.476706 36 37 38 39 40 36 H 0.000000 37 H 2.312323 0.000000 38 H 4.715712 2.455597 0.000000 39 H 6.314047 4.964523 4.313000 0.000000 40 H 4.775982 4.306563 4.963132 2.470152 0.000000 41 H 8.273569 8.906280 10.201886 7.426546 5.514825 42 H 11.137083 12.319424 14.006471 11.665891 9.572951 43 H 9.761867 11.219346 13.191591 11.606265 9.298786 44 H 6.043558 7.123229 9.066759 8.287638 6.099935 45 H 4.884339 5.574183 7.367631 6.640996 4.572281 46 H 5.828161 6.916958 8.505223 6.447684 4.114135 47 H 5.367244 6.974020 8.886172 7.598159 5.212270 48 H 6.711780 8.140448 9.963811 8.150175 5.764594 41 42 43 44 45 41 H 0.000000 42 H 4.293513 0.000000 43 H 4.958820 2.525192 0.000000 44 H 4.519137 6.026565 4.552465 0.000000 45 H 4.595481 7.221678 6.100385 1.769572 0.000000 46 H 3.506895 6.436099 6.110298 4.789924 4.429004 47 H 4.898826 6.907435 6.037691 4.921278 4.843568 48 H 3.552596 5.171179 4.605223 4.445918 4.762812 46 47 48 46 H 0.000000 47 H 1.773876 0.000000 48 H 1.774584 1.768777 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2277703 0.0712056 0.0646322 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2626124252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= -0.002115 0.001773 0.003631 Rot= 1.000000 0.000188 -0.000047 -0.000073 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1371 737. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3684. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2432 1741. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44389871 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 -0.000407308 0.000087797 -0.000228238 2 9 -0.000624248 -0.000188924 0.000224541 3 9 -0.000949313 0.000341929 0.000505002 4 8 -0.001382637 -0.000766746 0.000576481 5 7 -0.001228586 -0.001264648 0.000090866 6 7 0.000085107 0.000292733 -0.000356607 7 7 -0.000891511 -0.000729435 0.000148625 8 7 0.000109551 -0.000061987 -0.000801811 9 7 -0.000620261 0.000241194 -0.000344636 10 6 0.000253208 0.000214171 0.000002087 11 6 0.000992884 0.000806692 0.000272438 12 6 0.000935774 0.000253942 0.000164883 13 6 0.000304321 0.000239431 0.000293770 14 6 0.000520517 0.000201004 0.000206072 15 6 0.000169318 0.000221226 0.000242937 16 6 0.000593930 -0.000415610 0.000334313 17 6 0.000008204 0.000276626 0.000093201 18 6 0.000198886 -0.000140696 -0.000541077 19 6 0.000997187 -0.000390842 0.000498720 20 6 0.000121616 -0.000025015 0.000091698 21 6 0.000403266 -0.000178440 -0.000396950 22 6 0.000134431 0.000023901 -0.000707432 23 6 -0.000029475 -0.000058325 0.000191268 24 6 -0.000695856 0.000221205 0.000345765 25 6 -0.000274042 0.000020563 0.000154473 26 6 -0.000080724 -0.000113825 -0.000215132 27 6 -0.000192815 -0.000144592 -0.000113421 28 6 0.001126027 -0.000390421 -0.000778790 29 6 -0.000052363 -0.000018687 0.000173883 30 6 0.000138427 -0.000139672 0.000105888 31 6 0.000347187 -0.000103780 -0.000122534 32 1 0.000164516 0.000040418 0.000049669 33 1 -0.000054521 0.000100482 -0.000335865 34 1 0.000281728 0.000694491 0.000383995 35 1 -0.000323621 0.000535002 -0.000333357 36 1 -0.000010139 -0.000042635 0.000195986 37 1 -0.000279991 0.000208231 0.000034340 38 1 0.000132564 -0.000085761 0.000238662 39 1 0.000196569 -0.000079611 0.000079164 40 1 -0.000068105 0.000162474 -0.000180545 41 1 0.000053329 0.000130485 0.000085131 42 1 0.000127181 -0.000004398 -0.000139904 43 1 -0.000209611 0.000113516 0.000011302 44 1 -0.000106456 0.000141417 -0.000201154 45 1 0.000089830 -0.000059323 0.000281079 46 1 0.000138302 -0.000091481 -0.000033838 47 1 -0.000295405 -0.000238723 0.000070969 48 1 0.000153129 0.000164646 -0.000315915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382637 RMS 0.000400678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001507724 RMS 0.000305779 Search for a local minimum. Step number 5 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.24D-05 DEPred=-1.08D-04 R= 2.07D-01 Trust test= 2.07D-01 RLast= 1.47D-01 DXMaxT set to 4.24D-01 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00228 0.00245 0.00375 0.00582 0.00817 Eigenvalues --- 0.01007 0.01110 0.01212 0.01452 0.01556 Eigenvalues --- 0.01617 0.01648 0.01736 0.01738 0.01882 Eigenvalues --- 0.02018 0.02021 0.02081 0.02089 0.02099 Eigenvalues --- 0.02121 0.02128 0.02130 0.02132 0.02161 Eigenvalues --- 0.02161 0.02167 0.02171 0.02188 0.02195 Eigenvalues --- 0.02206 0.02218 0.02226 0.02290 0.02405 Eigenvalues --- 0.02456 0.02497 0.02945 0.04145 0.04400 Eigenvalues --- 0.05037 0.05371 0.05417 0.05508 0.05572 Eigenvalues --- 0.05879 0.06679 0.07763 0.09661 0.12586 Eigenvalues --- 0.15522 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16058 0.16300 0.17236 Eigenvalues --- 0.17529 0.18652 0.20400 0.21838 0.22044 Eigenvalues --- 0.22385 0.22573 0.23050 0.23509 0.23702 Eigenvalues --- 0.23747 0.24229 0.24630 0.24907 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25129 0.25213 Eigenvalues --- 0.25410 0.26531 0.26988 0.28232 0.28893 Eigenvalues --- 0.29299 0.30535 0.32106 0.34310 0.34414 Eigenvalues --- 0.34477 0.34506 0.34650 0.34859 0.35197 Eigenvalues --- 0.35340 0.35365 0.35386 0.35435 0.35460 Eigenvalues --- 0.35524 0.35691 0.35760 0.35835 0.35946 Eigenvalues --- 0.37062 0.39598 0.40744 0.41212 0.41870 Eigenvalues --- 0.42364 0.42939 0.43457 0.44760 0.45067 Eigenvalues --- 0.45998 0.46077 0.46219 0.46408 0.46633 Eigenvalues --- 0.47232 0.47514 0.47635 0.49026 0.50493 Eigenvalues --- 0.51935 0.52355 0.52657 0.54834 0.58158 Eigenvalues --- 0.61170 0.63648 1.25704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-5.18031154D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39124 0.31767 0.09908 0.10077 0.09124 Iteration 1 RMS(Cart)= 0.03604725 RMS(Int)= 0.00019901 Iteration 2 RMS(Cart)= 0.00040599 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31150 0.00010 0.00221 -0.00224 -0.00004 3.31146 R2 3.26162 0.00028 0.00044 0.00012 0.00056 3.26218 R3 2.57589 0.00056 0.00067 -0.00011 0.00056 2.57645 R4 2.56018 -0.00112 -0.00214 0.00115 -0.00098 2.55919 R5 2.67496 -0.00067 -0.00183 0.00124 -0.00058 2.67438 R6 1.84885 -0.00005 -0.00090 0.00138 0.00048 1.84933 R7 2.57350 0.00011 0.00066 -0.00086 -0.00020 2.57329 R8 2.55074 0.00055 0.00089 -0.00015 0.00074 2.55148 R9 2.75209 -0.00087 -0.00189 0.00072 -0.00118 2.75091 R10 2.50409 -0.00002 -0.00032 0.00030 -0.00002 2.50407 R11 2.57746 -0.00031 0.00007 -0.00042 -0.00035 2.57711 R12 2.50779 -0.00074 -0.00102 0.00000 -0.00102 2.50677 R13 2.46887 -0.00067 -0.00092 0.00051 -0.00041 2.46845 R14 2.62068 -0.00042 0.00002 -0.00058 -0.00056 2.62012 R15 2.20085 -0.00073 -0.00021 -0.00011 -0.00032 2.20053 R16 2.04358 0.00017 0.00015 0.00001 0.00016 2.04374 R17 2.04099 0.00030 0.00024 0.00022 0.00046 2.04145 R18 2.95418 -0.00009 0.00048 -0.00088 -0.00039 2.95378 R19 2.05949 0.00021 0.00022 0.00035 0.00057 2.06006 R20 2.05882 0.00027 0.00015 0.00053 0.00068 2.05950 R21 2.98019 -0.00117 -0.00034 -0.00138 -0.00173 2.97847 R22 2.89477 0.00007 0.00026 -0.00016 0.00009 2.89486 R23 2.91582 -0.00002 -0.00015 0.00034 0.00018 2.91600 R24 2.85654 -0.00087 -0.00008 -0.00120 -0.00128 2.85526 R25 2.06320 0.00064 0.00042 0.00040 0.00082 2.06402 R26 2.06352 0.00016 0.00001 0.00035 0.00036 2.06387 R27 2.06434 0.00038 0.00024 0.00049 0.00072 2.06506 R28 2.06326 0.00035 0.00042 0.00001 0.00043 2.06368 R29 2.59466 0.00033 -0.00002 0.00033 0.00031 2.59497 R30 2.04009 0.00018 0.00014 0.00012 0.00026 2.04035 R31 2.78477 -0.00001 0.00000 0.00000 0.00000 2.78477 R32 2.70493 0.00041 0.00012 0.00051 0.00063 2.70556 R33 2.65927 -0.00034 -0.00012 -0.00036 -0.00047 2.65880 R34 2.65797 -0.00044 0.00004 -0.00069 -0.00066 2.65731 R35 2.62244 0.00015 -0.00023 0.00052 0.00029 2.62272 R36 2.04837 0.00033 0.00028 0.00025 0.00052 2.04890 R37 2.65809 -0.00030 0.00009 -0.00058 -0.00049 2.65761 R38 2.04831 0.00021 0.00024 0.00008 0.00033 2.04864 R39 2.65607 -0.00025 -0.00011 -0.00024 -0.00035 2.65572 R40 2.62454 0.00016 -0.00020 0.00052 0.00032 2.62485 R41 2.04867 0.00017 0.00026 -0.00002 0.00024 2.04890 R42 2.04670 0.00017 0.00006 0.00026 0.00032 2.04702 R43 2.64487 0.00010 0.00010 -0.00008 0.00003 2.64490 R44 2.64475 -0.00014 -0.00030 0.00022 -0.00007 2.64468 R45 2.62440 0.00016 0.00039 -0.00025 0.00014 2.62454 R46 2.04399 0.00000 0.00003 0.00002 0.00005 2.04404 R47 2.62400 0.00002 0.00047 -0.00050 -0.00003 2.62396 R48 2.63500 0.00017 -0.00023 0.00050 0.00027 2.63527 R49 2.04756 0.00014 0.00019 0.00004 0.00023 2.04780 R50 2.62332 -0.00007 -0.00005 0.00000 -0.00005 2.62326 R51 2.04784 0.00021 0.00015 0.00021 0.00036 2.04820 A1 1.56002 -0.00052 -0.00028 -0.00066 -0.00094 1.55908 A2 1.85904 -0.00012 -0.00061 0.00243 0.00183 1.86086 A3 1.91069 -0.00042 -0.00126 0.00116 -0.00009 1.91059 A4 2.11254 0.00012 -0.00165 0.00143 -0.00021 2.11233 A5 2.25971 0.00031 0.00281 -0.00248 0.00034 2.26005 A6 1.78642 0.00029 0.00165 -0.00213 -0.00048 1.78594 A7 1.78501 0.00049 0.00164 -0.00183 -0.00019 1.78482 A8 1.96519 -0.00028 0.00004 -0.00047 -0.00043 1.96475 A9 2.01200 -0.00033 -0.00184 0.00244 0.00060 2.01260 A10 2.12101 0.00021 0.00118 -0.00137 -0.00019 2.12083 A11 2.15014 0.00012 0.00066 -0.00106 -0.00040 2.14974 A12 1.93067 -0.00002 -0.00020 0.00037 0.00016 1.93083 A13 2.14564 0.00013 -0.00045 0.00102 0.00057 2.14621 A14 2.20676 -0.00011 0.00067 -0.00138 -0.00071 2.20605 A15 1.97769 -0.00005 -0.00175 0.00249 0.00073 1.97842 A16 1.89280 0.00001 0.00209 -0.00222 -0.00013 1.89267 A17 1.85726 -0.00005 -0.00016 -0.00063 -0.00079 1.85647 A18 1.92735 -0.00003 -0.00118 0.00114 -0.00004 1.92731 A19 1.91086 0.00005 0.00154 -0.00202 -0.00048 1.91038 A20 1.89509 0.00007 -0.00046 0.00117 0.00070 1.89579 A21 1.91479 -0.00054 0.00181 -0.00267 -0.00085 1.91394 A22 1.92588 -0.00028 -0.00207 0.00069 -0.00138 1.92450 A23 1.86852 0.00076 0.00048 0.00150 0.00198 1.87050 A24 1.90602 0.00068 0.00100 -0.00132 -0.00032 1.90571 A25 1.91810 0.00026 -0.00129 0.00304 0.00175 1.91984 A26 1.93032 -0.00089 0.00005 -0.00119 -0.00114 1.92918 A27 1.95176 0.00019 -0.00149 0.00126 -0.00023 1.95152 A28 1.93773 -0.00051 -0.00081 -0.00223 -0.00304 1.93469 A29 1.87987 -0.00004 0.00095 -0.00041 0.00054 1.88042 A30 1.91115 -0.00012 0.00046 -0.00164 -0.00118 1.90997 A31 1.89633 -0.00009 0.00006 0.00116 0.00122 1.89755 A32 1.88511 0.00060 0.00092 0.00202 0.00294 1.88805 A33 1.92760 0.00004 -0.00064 0.00053 -0.00012 1.92748 A34 1.92265 0.00007 0.00052 -0.00005 0.00047 1.92313 A35 1.93237 -0.00013 -0.00016 -0.00006 -0.00023 1.93214 A36 1.89540 -0.00003 0.00044 -0.00049 -0.00005 1.89536 A37 1.89725 -0.00004 -0.00029 -0.00019 -0.00048 1.89677 A38 1.88760 0.00008 0.00015 0.00024 0.00040 1.88800 A39 1.97944 0.00069 -0.00014 0.00121 0.00108 1.98051 A40 2.13889 0.00081 -0.00179 0.00293 0.00114 2.14003 A41 2.16434 -0.00151 0.00189 -0.00400 -0.00210 2.16224 A42 1.93153 0.00002 -0.00024 0.00064 0.00040 1.93193 A43 2.10275 0.00008 0.00086 -0.00079 0.00007 2.10282 A44 2.24872 -0.00010 -0.00066 0.00019 -0.00047 2.24825 A45 1.98849 0.00009 0.00062 -0.00072 -0.00009 1.98840 A46 2.08894 -0.00014 -0.00051 0.00023 -0.00029 2.08865 A47 2.20568 0.00005 -0.00010 0.00049 0.00038 2.20606 A48 2.11418 0.00018 0.00039 0.00014 0.00052 2.11470 A49 2.09691 -0.00005 -0.00025 0.00013 -0.00012 2.09679 A50 2.07209 -0.00013 -0.00014 -0.00026 -0.00040 2.07170 A51 2.11012 0.00007 0.00004 0.00017 0.00022 2.11034 A52 2.09872 -0.00015 -0.00009 -0.00044 -0.00053 2.09820 A53 2.07422 0.00007 0.00004 0.00026 0.00030 2.07453 A54 2.09084 0.00021 0.00030 0.00024 0.00054 2.09138 A55 2.09749 0.00009 0.00023 0.00024 0.00047 2.09797 A56 2.09482 -0.00030 -0.00053 -0.00048 -0.00101 2.09380 A57 2.09484 0.00024 0.00011 0.00038 0.00049 2.09534 A58 2.09583 0.00021 0.00045 0.00018 0.00063 2.09646 A59 2.09250 -0.00045 -0.00056 -0.00056 -0.00112 2.09138 A60 2.09041 0.00032 0.00045 0.00040 0.00085 2.09126 A61 2.09466 -0.00031 -0.00049 -0.00052 -0.00101 2.09365 A62 2.09811 -0.00001 0.00004 0.00012 0.00017 2.09828 A63 2.11038 -0.00003 -0.00010 0.00001 -0.00009 2.11029 A64 2.08451 -0.00015 -0.00031 -0.00028 -0.00059 2.08393 A65 2.08825 0.00017 0.00041 0.00027 0.00069 2.08894 A66 2.10393 0.00043 0.00064 -0.00033 0.00031 2.10424 A67 2.14087 -0.00053 -0.00066 0.00011 -0.00054 2.14033 A68 2.03832 0.00010 0.00002 0.00023 0.00025 2.03856 A69 2.09388 0.00000 0.00037 -0.00036 0.00001 2.09390 A70 2.09117 -0.00004 -0.00038 0.00023 -0.00015 2.09102 A71 2.09812 0.00004 0.00001 0.00013 0.00014 2.09826 A72 2.06671 0.00022 0.00083 -0.00042 0.00041 2.06713 A73 2.07519 -0.00007 0.00010 -0.00029 -0.00018 2.07501 A74 2.14128 -0.00015 -0.00093 0.00070 -0.00023 2.14105 A75 2.05970 0.00007 0.00064 -0.00050 0.00014 2.05984 A76 2.10352 -0.00016 -0.00109 0.00062 -0.00047 2.10305 A77 2.11997 0.00009 0.00045 -0.00012 0.00033 2.12030 A78 2.08101 0.00001 -0.00017 0.00022 0.00005 2.08105 A79 2.11951 0.00010 0.00056 -0.00024 0.00032 2.11983 A80 2.08267 -0.00012 -0.00039 0.00002 -0.00036 2.08230 A81 2.08065 -0.00006 0.00002 0.00010 0.00012 2.08077 A82 2.05034 0.00010 -0.00009 0.00020 0.00011 2.05045 A83 2.15219 -0.00004 0.00007 -0.00030 -0.00022 2.15197 A84 3.14537 -0.00033 -0.00291 -0.00089 -0.00380 3.14157 A85 3.13954 0.00015 0.00274 -0.00313 -0.00039 3.13915 D1 -0.00058 0.00014 0.00297 -0.00450 -0.00153 -0.00212 D2 3.10773 0.00006 0.00270 -0.00029 0.00242 3.11015 D3 0.00871 -0.00016 -0.00299 0.00344 0.00045 0.00916 D4 -3.11417 -0.00004 -0.00085 0.00159 0.00074 -3.11343 D5 1.29615 -0.00054 -0.02425 0.01372 -0.01052 1.28563 D6 -0.80465 -0.00086 -0.02534 0.01663 -0.00872 -0.81337 D7 -2.90632 -0.00008 -0.02451 0.01676 -0.00775 -2.91407 D8 0.00061 0.00001 0.00034 0.00015 0.00049 0.00110 D9 3.12055 0.00005 -0.00337 0.00525 0.00186 3.12241 D10 -0.00162 0.00001 -0.00052 0.00064 0.00011 -0.00151 D11 -3.12737 -0.00007 -0.00194 0.00055 -0.00139 -3.12876 D12 -3.11919 -0.00003 0.00371 -0.00509 -0.00140 -3.12058 D13 0.03825 -0.00011 0.00229 -0.00518 -0.00290 0.03535 D14 -1.54121 -0.00001 -0.00888 0.01043 0.00156 -1.53965 D15 2.59546 0.00005 -0.00770 0.00891 0.00121 2.59667 D16 0.55964 -0.00001 -0.00812 0.00898 0.00086 0.56050 D17 1.57394 0.00002 -0.01351 0.01672 0.00322 1.57716 D18 -0.57257 0.00009 -0.01234 0.01520 0.00287 -0.56971 D19 -2.60840 0.00003 -0.01275 0.01528 0.00253 -2.60587 D20 0.00059 -0.00003 -0.00006 -0.00090 -0.00096 -0.00038 D21 3.13414 0.00000 -0.00052 0.00073 0.00021 3.13435 D22 -0.00152 0.00003 -0.00024 0.00127 0.00103 -0.00049 D23 -3.13492 0.00000 0.00022 -0.00039 -0.00016 -3.13508 D24 0.00183 -0.00002 0.00045 -0.00109 -0.00065 0.00118 D25 3.12689 0.00007 0.00192 -0.00097 0.00094 3.12783 D26 -0.00774 -0.00008 -0.00210 0.00428 0.00218 -0.00556 D27 -3.11550 -0.00005 -0.00175 -0.00015 -0.00190 -3.11739 D28 0.01485 -0.00005 -0.00027 -0.00159 -0.00186 0.01299 D29 -3.13962 -0.00001 0.00032 -0.00186 -0.00154 -3.14116 D30 0.93934 0.00034 -0.00054 -0.00655 -0.00709 0.93225 D31 3.05217 0.00008 -0.00132 -0.00819 -0.00951 3.04265 D32 -1.11064 -0.00042 -0.00144 -0.00859 -0.01003 -1.12067 D33 3.06667 0.00029 0.00006 -0.00683 -0.00677 3.05990 D34 -1.10369 0.00003 -0.00072 -0.00847 -0.00919 -1.11288 D35 1.01669 -0.00047 -0.00084 -0.00887 -0.00971 1.00698 D36 -1.13079 0.00039 -0.00027 -0.00596 -0.00623 -1.13703 D37 0.98203 0.00013 -0.00105 -0.00760 -0.00865 0.97338 D38 3.10241 -0.00037 -0.00117 -0.00800 -0.00917 3.09324 D39 -1.05066 -0.00046 -0.01426 -0.00834 -0.02260 -1.07326 D40 1.08961 -0.00085 -0.01529 -0.01118 -0.02647 1.06314 D41 -3.13302 -0.00043 -0.01406 -0.01025 -0.02431 3.12585 D42 3.12647 -0.00004 -0.01585 -0.00464 -0.02049 3.10598 D43 -1.01645 -0.00043 -0.01688 -0.00747 -0.02436 -1.04081 D44 1.04410 -0.00002 -0.01566 -0.00654 -0.02220 1.02191 D45 1.01351 -0.00025 -0.01492 -0.00680 -0.02172 0.99179 D46 -3.12940 -0.00063 -0.01596 -0.00964 -0.02560 3.12818 D47 -1.06885 -0.00022 -0.01473 -0.00871 -0.02343 -1.09228 D48 0.00988 -0.00032 -0.01375 -0.00417 -0.01793 -0.00804 D49 -3.11891 -0.00046 -0.01457 -0.00470 -0.01927 -3.13818 D50 2.08846 -0.00038 -0.01201 -0.00481 -0.01682 2.07164 D51 -1.04034 -0.00052 -0.01282 -0.00534 -0.01817 -1.05850 D52 -2.08895 0.00007 -0.01157 -0.00525 -0.01682 -2.10577 D53 1.06544 -0.00007 -0.01239 -0.00578 -0.01816 1.04728 D54 1.01366 -0.00024 0.00142 -0.00459 -0.00317 1.01049 D55 3.10740 -0.00020 0.00189 -0.00489 -0.00300 3.10440 D56 -1.08869 -0.00014 0.00231 -0.00466 -0.00235 -1.09104 D57 -1.14169 0.00038 0.00314 -0.00143 0.00172 -1.13997 D58 0.95206 0.00041 0.00362 -0.00173 0.00189 0.95395 D59 3.03915 0.00048 0.00404 -0.00150 0.00254 3.04169 D60 3.08628 -0.00023 0.00173 -0.00359 -0.00185 3.08443 D61 -1.10316 -0.00019 0.00221 -0.00389 -0.00169 -1.10484 D62 0.98393 -0.00013 0.00263 -0.00366 -0.00103 0.98290 D63 2.37709 -0.00006 0.00276 -0.00958 -0.00682 2.37027 D64 -0.80134 -0.00011 0.00242 -0.00480 -0.00239 -0.80373 D65 -1.74251 -0.00026 0.00064 -0.01066 -0.01002 -1.75252 D66 1.36224 -0.00030 0.00030 -0.00588 -0.00558 1.35666 D67 0.31971 -0.00009 0.00151 -0.00903 -0.00752 0.31220 D68 -2.85872 -0.00014 0.00117 -0.00425 -0.00308 -2.86180 D69 -0.01497 0.00015 0.00251 -0.00186 0.00065 -0.01432 D70 3.14051 0.00011 0.00188 -0.00156 0.00031 3.14083 D71 3.10592 0.00002 0.00017 0.00017 0.00034 3.10625 D72 -0.02179 -0.00002 -0.00046 0.00046 0.00000 -0.02179 D73 2.87687 -0.00001 0.00200 -0.00146 0.00054 2.87740 D74 -0.26596 -0.00002 0.00164 -0.00132 0.00032 -0.26564 D75 -0.27934 0.00003 0.00267 -0.00178 0.00089 -0.27845 D76 2.86102 0.00002 0.00231 -0.00164 0.00067 2.86169 D77 3.13189 -0.00003 -0.00079 0.00007 -0.00071 3.13118 D78 -0.02661 -0.00004 -0.00106 -0.00003 -0.00109 -0.02770 D79 -0.00849 -0.00002 -0.00043 -0.00007 -0.00050 -0.00898 D80 3.11620 -0.00004 -0.00070 -0.00017 -0.00087 3.11532 D81 -3.13493 0.00003 0.00082 -0.00010 0.00072 -3.13422 D82 -0.00359 0.00006 0.00107 0.00055 0.00162 -0.00197 D83 0.00546 0.00002 0.00047 0.00003 0.00050 0.00596 D84 3.13680 0.00005 0.00072 0.00068 0.00140 3.13820 D85 0.00602 0.00001 0.00001 0.00005 0.00005 0.00607 D86 3.13869 0.00000 0.00002 -0.00008 -0.00005 3.13864 D87 -3.11890 0.00002 0.00028 0.00015 0.00043 -3.11847 D88 0.01378 0.00002 0.00030 0.00003 0.00032 0.01410 D89 3.13770 0.00001 0.00067 -0.00037 0.00030 3.13800 D90 -0.00042 0.00001 0.00039 0.00001 0.00040 -0.00002 D91 0.00501 0.00001 0.00065 -0.00025 0.00040 0.00541 D92 -3.13311 0.00002 0.00037 0.00013 0.00050 -3.13261 D93 -3.14068 -0.00001 -0.00064 0.00034 -0.00029 -3.14098 D94 0.00509 -0.00002 -0.00074 0.00001 -0.00073 0.00436 D95 -0.00256 -0.00001 -0.00035 -0.00004 -0.00039 -0.00295 D96 -3.13997 -0.00003 -0.00045 -0.00038 -0.00083 -3.14080 D97 -0.00001 -0.00001 -0.00008 0.00002 -0.00006 -0.00008 D98 -3.13134 -0.00003 -0.00033 -0.00063 -0.00096 -3.13229 D99 3.13739 0.00001 0.00002 0.00035 0.00037 3.13776 D100 0.00607 -0.00002 -0.00023 -0.00029 -0.00052 0.00555 D101 -3.12939 -0.00003 -0.00001 -0.00048 -0.00049 -3.12987 D102 0.01571 -0.00014 -0.00151 -0.00076 -0.00227 0.01344 D103 0.00014 0.00010 0.00076 0.00002 0.00078 0.00091 D104 -3.13795 -0.00001 -0.00075 -0.00026 -0.00100 -3.13896 D105 -0.00689 -0.00017 -0.00183 0.00029 -0.00154 -0.00843 D106 3.13004 0.00006 -0.00037 0.00117 0.00079 3.13084 D107 -3.13614 -0.00031 -0.00262 -0.00022 -0.00284 -3.13898 D108 0.00080 -0.00008 -0.00116 0.00066 -0.00051 0.00029 D109 3.14052 -0.00003 -0.00006 -0.00011 -0.00017 3.14035 D110 -0.00119 -0.00004 0.00020 -0.00065 -0.00045 -0.00164 D111 -0.00459 0.00007 0.00145 0.00017 0.00162 -0.00297 D112 3.13688 0.00007 0.00171 -0.00037 0.00134 3.13822 D113 -3.14043 -0.00004 -0.00054 0.00006 -0.00048 -3.14091 D114 0.00088 0.00001 -0.00010 -0.00007 -0.00016 0.00072 D115 0.00128 -0.00004 -0.00080 0.00060 -0.00020 0.00109 D116 -3.14059 0.00001 -0.00036 0.00048 0.00012 -3.14047 D117 -0.00034 0.00006 0.00041 0.00007 0.00048 0.00014 D118 3.14118 0.00010 0.00097 -0.00001 0.00096 -3.14104 D119 3.14154 0.00000 -0.00004 0.00019 0.00016 -3.14149 D120 -0.00012 0.00005 0.00053 0.00011 0.00064 0.00052 D121 3.13631 0.00023 0.00201 0.00016 0.00217 3.13848 D122 -0.00070 0.00000 0.00058 -0.00071 -0.00012 -0.00083 D123 -0.00521 0.00018 0.00146 0.00024 0.00170 -0.00351 D124 3.14096 -0.00004 0.00003 -0.00063 -0.00060 3.14036 Item Value Threshold Converged? Maximum Force 0.001508 0.000002 NO RMS Force 0.000306 0.000001 NO Maximum Displacement 0.147694 0.000006 NO RMS Displacement 0.036094 0.000004 NO Predicted change in Energy=-8.225791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982947 7.968256 6.708253 2 9 0 -1.994559 10.823485 2.772507 3 9 0 2.394629 9.326046 -0.075395 4 8 0 1.098482 8.434246 4.477667 5 7 0 1.120316 11.247504 5.085329 6 7 0 2.151659 10.968209 5.929503 7 7 0 2.680031 12.714712 4.576154 8 7 0 -0.491116 7.376848 6.504063 9 7 0 3.773759 4.182887 12.001416 10 6 0 3.054653 11.873667 5.582191 11 6 0 1.457286 12.286343 4.291436 12 6 0 -0.102480 10.457951 5.107635 13 6 0 -0.048540 9.205561 4.173926 14 6 0 -1.354202 8.347579 4.382071 15 6 0 -1.387419 7.118555 3.449603 16 6 0 -1.475593 7.892726 5.817796 17 6 0 -2.192960 7.253150 8.066395 18 6 0 -0.869880 7.013716 7.787450 19 6 0 2.986462 4.661696 11.289452 20 6 0 0.121448 6.414948 8.698684 21 6 0 -0.122074 6.324252 10.081452 22 6 0 0.809977 5.748194 10.933312 23 6 0 2.019657 5.252914 10.414484 24 6 0 2.278371 5.343855 9.036156 25 6 0 1.336359 5.919286 8.193039 26 6 0 0.077170 9.646772 2.712339 27 6 0 1.193091 9.279585 1.951529 28 6 0 1.301141 9.698080 0.631651 29 6 0 0.335221 10.479447 0.011560 30 6 0 -0.782859 10.852802 0.756676 31 6 0 -0.888663 10.434878 2.076207 32 1 0 4.014820 11.932974 6.076360 33 1 0 0.791649 12.696706 3.546082 34 1 0 0.916631 7.985060 5.327883 35 1 0 -2.211193 8.984774 4.152904 36 1 0 -2.743852 7.038015 8.969723 37 1 0 -1.039916 6.720573 10.501036 38 1 0 0.611657 5.686756 11.997337 39 1 0 3.209974 4.962033 8.633802 40 1 0 1.534280 5.980446 7.129793 41 1 0 1.968258 8.668727 2.394202 42 1 0 0.455045 10.785312 -1.021097 43 1 0 -1.570677 11.461448 0.328139 44 1 0 -0.935330 11.104118 4.829729 45 1 0 -0.241251 10.135774 6.139475 46 1 0 -0.509619 6.490240 3.615406 47 1 0 -2.283419 6.523300 3.642044 48 1 0 -1.402839 7.428602 2.402601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961787 0.000000 3 F 8.762408 5.442228 0.000000 4 O 4.674476 4.264146 4.817227 0.000000 5 N 5.497646 3.902740 5.652340 2.878221 0.000000 6 N 5.997528 5.213319 6.230131 3.104510 1.361729 7 N 7.690514 5.355528 5.762068 4.564361 2.201061 8 N 2.569178 5.297561 7.444204 2.784097 4.426229 9 N 9.380814 12.749266 13.198616 9.046434 10.236300 10 C 7.278246 5.872968 6.239735 4.108065 2.092991 11 C 6.648500 4.045039 5.358282 3.873251 1.350185 12 C 4.130090 3.027606 5.863495 2.436094 1.455721 13 C 4.069948 2.892860 4.903093 1.415220 2.523175 14 C 2.864929 3.021731 5.905941 2.456076 3.876516 15 C 3.726460 3.814915 5.621611 2.994606 5.100250 16 C 1.752351 4.258222 7.194632 2.952127 4.304624 17 C 1.726269 6.388419 9.572440 5.010743 5.984933 18 C 2.557511 6.397569 8.822031 4.104512 5.402528 19 C 8.219158 11.632565 12.299032 8.012304 9.238318 20 C 4.001481 7.683245 9.519785 4.780078 6.116181 21 C 4.718666 8.784644 10.886051 6.110994 7.123426 22 C 6.096398 10.011130 11.683483 6.998104 8.033532 23 C 6.792295 10.273510 11.259155 6.798179 8.071173 24 C 6.323613 9.355083 9.944432 5.632271 7.197445 25 C 5.005924 8.032954 9.005162 4.492839 6.172070 26 C 5.305568 2.383345 3.639361 2.372695 3.046568 27 C 6.464154 3.635759 2.356751 2.665506 3.701175 28 C 7.633531 4.087964 1.354267 4.053417 4.718968 29 C 7.884289 3.628921 2.362003 4.971069 5.191283 30 C 6.970097 2.352159 3.622121 4.820231 4.745007 31 C 5.650318 1.363398 4.079082 3.703820 3.708257 32 H 8.067652 6.946873 6.874968 4.827209 3.135309 33 H 6.826796 3.445335 5.200576 4.373850 2.139506 34 H 4.136714 4.802252 5.760047 0.978624 3.277783 35 H 2.856347 2.309390 6.261675 3.370831 4.133802 36 H 2.456982 7.300459 10.651443 6.073842 6.909422 37 H 4.440415 8.802010 11.421273 6.617431 7.381707 38 H 6.789759 10.875469 12.734767 8.020669 8.885748 39 H 7.148244 9.787674 9.775455 5.812755 7.514352 40 H 4.953223 7.409026 7.990493 3.639344 5.665078 41 H 6.604250 4.526590 2.590902 2.269871 3.822468 42 H 8.916189 4.515911 2.604956 6.014808 6.159922 43 H 7.409639 2.561564 4.521774 5.788519 5.469741 44 H 4.189894 2.330855 6.189541 3.374694 2.076432 45 H 3.540980 3.857915 6.799127 2.729778 2.049642 46 H 4.227007 4.657524 5.486206 2.666203 5.239172 47 H 3.461051 4.396717 6.599914 3.973316 5.998882 48 H 4.618074 3.465861 4.915437 3.402033 5.305408 6 7 8 9 10 6 N 0.000000 7 N 2.271784 0.000000 8 N 4.495804 6.501215 0.000000 9 N 9.248780 11.363221 7.655811 0.000000 10 C 1.325096 1.363747 5.800320 10.043489 0.000000 11 C 2.214248 1.326525 5.726703 11.422602 2.094738 12 C 2.452952 3.621852 3.405032 10.095835 3.492413 13 C 3.321123 4.463298 2.994930 10.055189 4.328026 14 C 4.642554 5.948492 2.487989 10.084397 5.771619 15 C 5.787470 7.009297 3.193713 10.411024 6.847702 16 C 4.756893 6.485556 1.306250 8.919404 6.035440 17 C 6.102760 8.109037 2.313537 7.778987 7.420100 18 C 5.312220 7.444169 1.386509 6.880006 6.624519 19 C 8.318537 10.488724 6.508882 1.164469 9.197283 20 C 5.702833 7.951643 2.473226 5.406432 6.936414 21 C 6.631356 8.888086 3.747247 4.842440 7.818629 22 C 7.354371 9.614725 4.895263 3.517817 8.437683 23 C 7.266160 9.497401 5.109449 2.596187 8.261758 24 C 6.426563 8.624528 4.267859 3.518067 7.427715 25 C 5.592847 7.814418 2.883885 4.843525 6.724858 26 C 4.049672 4.434067 4.455634 11.393233 4.696862 27 C 4.426576 4.571624 5.213687 11.560122 4.834913 28 C 5.513968 5.153689 6.563957 12.876442 5.684701 29 C 6.209701 5.597326 7.243035 13.972361 6.353825 30 C 5.948349 5.481490 6.723081 13.845386 6.249340 31 C 4.937195 4.917617 5.395878 12.622810 5.469166 32 H 2.103261 2.154853 6.422202 9.758497 1.081500 33 H 3.243150 2.151130 6.220613 12.364092 3.153461 34 H 3.284269 5.103360 1.932634 8.194861 4.444893 35 H 5.111242 6.165684 3.327467 10.976197 6.173953 36 H 6.975342 8.997046 3.356948 7.734479 8.275359 37 H 7.009099 9.212596 4.087501 5.644684 8.216746 38 H 8.190480 10.428053 5.852228 3.501504 9.241223 39 H 6.671388 8.766378 4.905629 3.502248 7.556927 40 H 5.167169 7.292747 2.538446 5.655015 6.279862 41 H 4.221328 4.651616 4.960688 10.755517 4.649212 42 H 7.157009 6.324742 8.315099 14.973033 7.179546 43 H 6.743467 6.138797 7.482744 14.758247 7.012037 44 H 3.279859 3.965999 4.110141 11.023250 4.132598 45 H 2.542254 4.198665 2.794106 9.269278 3.767469 46 H 5.699969 7.059812 3.021715 9.695173 6.749338 47 H 6.682784 7.990118 3.483109 10.585180 7.802923 48 H 6.132072 7.024039 4.201894 11.378448 7.052491 11 12 13 14 15 11 C 0.000000 12 C 2.538123 0.000000 13 C 3.431113 1.563075 0.000000 14 C 4.840097 2.558695 1.576138 0.000000 15 C 5.958780 3.943565 2.583183 1.543081 0.000000 16 C 5.498675 2.995020 2.542110 1.510938 2.493081 17 C 7.273764 4.836850 4.854046 3.933896 4.688473 18 C 6.740802 4.430922 4.305385 3.689223 4.369869 19 C 10.461637 9.019590 8.971548 8.952040 9.307536 20 C 7.462009 5.412176 5.318821 4.954367 5.506777 21 C 8.459621 6.467357 6.573144 6.172110 6.798047 22 C 9.342426 7.546715 7.640664 7.372871 7.919112 23 C 9.342221 7.730364 7.671077 7.572971 7.974858 24 C 8.448946 6.874279 6.630881 6.624082 6.913549 25 C 7.468369 5.673575 5.373158 5.259202 5.599768 26 C 3.371291 2.535296 1.531896 2.554355 3.013380 27 C 3.819104 3.609440 2.546797 3.642097 3.684197 28 C 4.485255 4.752052 3.822555 4.789609 4.671527 29 C 4.779251 5.114883 4.369822 5.147852 5.107174 30 C 4.423553 4.421500 3.863964 4.443654 4.643484 31 C 3.720033 3.131800 2.572440 3.144924 3.623944 32 H 3.138758 4.479540 5.250613 6.674734 7.698225 33 H 1.080289 2.872271 3.645298 4.921225 5.989442 34 H 4.457304 2.683708 1.937213 2.486496 3.096355 35 H 4.937336 2.743799 2.173996 1.092231 2.157778 36 H 8.190292 5.795561 5.912921 4.969168 5.684903 37 H 8.704765 6.628390 6.869521 6.339373 7.071199 38 H 10.180891 8.410843 8.603698 8.302822 8.894387 39 H 8.693306 7.321976 6.965339 7.097242 7.256896 40 H 6.915673 5.178432 4.652294 4.636445 4.834813 41 H 4.116763 3.853829 2.742824 3.885035 3.844148 42 H 5.610756 6.162739 5.453207 6.197591 6.068519 43 H 5.055367 5.099627 4.711264 5.116386 5.351434 44 H 2.722504 1.090138 2.195675 2.823890 4.241915 45 H 3.305333 1.089839 2.183075 2.743131 4.201514 46 H 6.157965 4.258549 2.810250 2.179634 1.092155 47 H 6.901250 4.731377 3.531587 2.176943 1.092785 48 H 5.945221 4.264399 2.851193 2.182930 1.092053 16 17 18 19 20 16 C 0.000000 17 C 2.445378 0.000000 18 C 2.240331 1.373200 0.000000 19 C 7.764568 6.627982 5.715540 0.000000 20 C 3.610247 2.541428 1.473636 4.241966 0.000000 21 C 4.740347 3.035107 2.509387 3.726440 1.406975 22 C 5.999279 4.416077 3.784166 2.458536 2.431501 23 C 6.349403 5.221169 4.283825 1.431719 2.810247 24 C 5.562988 4.957685 3.776134 2.458470 2.431758 25 C 4.176520 3.775093 2.495951 3.727217 1.406189 26 C 3.889937 6.288786 5.795398 10.338367 6.803159 27 C 4.898292 7.277593 6.591508 10.570614 7.408013 28 C 6.153508 8.570989 7.945100 11.907737 8.789065 29 C 6.609277 9.037757 8.598141 12.964033 9.593330 30 C 5.903970 8.269091 8.011113 12.785810 9.142636 31 C 4.561415 6.907020 6.657552 11.542535 7.812641 32 H 6.821664 8.024807 7.140534 9.005850 7.244552 33 H 5.777482 7.679416 7.283286 11.372703 8.152236 34 H 2.443619 4.207694 3.191332 7.132269 3.802613 35 H 2.122626 4.279517 4.346736 9.830307 5.719207 36 H 3.503378 1.079706 2.215881 6.623030 2.944761 37 H 4.847318 2.746020 2.734665 4.590457 2.165790 38 H 6.885466 5.076590 4.656063 2.681706 3.413456 39 H 6.202693 5.896004 4.644451 2.681909 3.413820 40 H 3.799669 4.048372 2.698175 4.598989 2.155529 41 H 4.917650 7.175888 6.315157 9.809103 6.945265 42 H 7.672344 10.102999 9.673203 13.980570 10.662340 43 H 6.548370 8.830494 8.712908 13.680444 9.919500 44 H 3.403116 5.185325 5.048147 9.930421 6.170405 45 H 2.580376 3.978908 3.585839 8.179604 4.530524 46 H 2.783989 4.819437 4.220162 8.628855 5.122854 47 H 2.694774 4.485058 4.407152 9.472068 5.600423 48 H 3.447355 5.721332 5.427041 10.290669 6.556798 21 22 23 24 25 21 C 0.000000 22 C 1.387886 0.000000 23 C 2.417786 1.406346 0.000000 24 C 2.795704 2.432873 1.405344 0.000000 25 C 2.420151 2.795612 2.417802 1.389012 0.000000 26 C 8.085955 9.127996 9.077570 7.959337 6.746687 27 C 8.749817 9.658671 9.408448 8.176781 7.090034 28 C 10.134447 11.043870 10.769383 9.515775 8.453113 29 C 10.903096 11.911961 11.763282 10.563782 9.419870 30 C 10.387292 11.496002 11.510260 10.405259 9.172249 31 C 9.031547 10.163596 10.239040 9.186376 7.921927 32 H 8.038185 8.491908 8.211163 7.429142 6.915123 33 H 9.173556 10.141663 10.202597 9.296004 8.235554 34 H 5.141363 6.036205 5.878333 4.752009 3.557065 35 H 6.825721 8.097953 8.428182 7.566943 6.189106 36 H 2.935833 4.260167 5.288188 5.300690 4.301501 37 H 1.084229 2.134125 3.394480 3.879724 3.408166 38 H 2.148343 1.084092 2.162431 3.415276 3.879684 39 H 3.879933 3.415520 2.161549 1.084233 2.149660 40 H 3.402059 3.878829 3.399131 2.143162 1.083239 41 H 8.304208 9.098765 8.717531 7.434144 6.448661 42 H 11.979178 12.977150 12.799529 11.579391 10.457304 43 H 11.118289 12.279189 12.376217 11.316788 10.051024 44 H 7.147664 8.305765 8.611505 7.823205 6.584444 45 H 5.484623 6.583070 6.872389 6.140175 4.948207 46 H 6.479776 7.472865 7.359054 6.202550 4.968737 47 H 6.795367 7.958171 8.123810 7.162225 5.846297 48 H 7.862869 8.971809 8.979831 7.867753 6.581065 26 27 28 29 30 26 C 0.000000 27 C 1.399620 0.000000 28 C 2.414540 1.388846 0.000000 29 C 2.837983 2.437025 1.388542 0.000000 30 C 2.453319 2.794112 2.385807 1.394523 0.000000 31 C 1.399503 2.384102 2.724859 2.400551 1.388170 32 H 5.661135 5.658344 6.481023 7.241132 7.244552 33 H 3.241559 3.792159 4.212511 4.197310 3.695922 34 H 3.210460 3.626567 5.013670 5.901127 5.657574 35 H 2.783895 4.064740 5.024393 5.086158 4.130863 36 H 7.342930 8.353394 9.641647 10.078334 9.265647 37 H 8.394898 9.199398 10.571228 11.227165 10.587442 38 H 10.108342 10.684790 12.072487 12.911435 12.449303 39 H 8.174654 8.207427 9.492535 10.632457 10.615696 40 H 5.922754 6.149402 7.490061 8.505762 8.350186 41 H 2.152673 1.081662 2.147371 3.409180 3.875606 42 H 3.921429 3.412979 2.151633 1.083647 2.167358 43 H 3.419483 3.877413 3.383626 2.167255 1.083860 44 H 2.762671 4.017851 4.960102 5.021879 4.083646 45 H 3.476460 4.508800 5.736434 6.164558 5.457287 46 H 3.335198 3.667172 4.740452 5.441988 5.222924 47 H 4.024029 4.747743 5.656038 5.974009 5.414943 48 H 2.684519 3.220009 3.949469 4.248009 3.849492 31 32 33 34 35 31 C 0.000000 32 H 6.503050 0.000000 33 H 3.178026 4.168264 0.000000 34 H 4.453548 5.073955 5.038853 0.000000 35 H 2.857369 7.152259 4.812872 3.487590 0.000000 36 H 7.905755 8.832430 8.598630 5.249669 5.222580 37 H 9.208511 8.502778 9.350945 5.673492 6.840853 38 H 11.100650 9.254984 10.981599 7.060937 8.965519 39 H 9.473802 7.468756 9.568614 5.032616 8.102466 40 H 7.159004 6.534171 7.648702 2.765293 5.649462 41 H 3.373783 5.329354 4.351535 3.190581 4.545408 42 H 3.394355 8.022656 4.962444 6.954424 6.092704 43 H 2.138863 8.028833 4.178708 6.577949 4.601414 44 H 2.834068 5.171564 2.677040 3.661480 2.564671 45 H 4.125379 4.620395 3.788264 2.573896 3.025217 46 H 4.251232 7.493343 6.341792 2.683515 3.067076 47 H 4.438201 8.652068 6.897550 3.901168 2.514965 48 H 3.067344 7.945873 5.820330 3.774501 2.477633 36 37 38 39 40 36 H 0.000000 37 H 2.312809 0.000000 38 H 4.717180 2.456702 0.000000 39 H 6.314316 4.963929 4.311594 0.000000 40 H 4.775584 4.305758 4.962910 2.471267 0.000000 41 H 8.252313 8.863699 10.146562 7.363019 5.462692 42 H 11.139643 12.309205 13.982110 11.606778 9.523050 43 H 9.778552 11.235900 13.201509 11.579338 9.270633 44 H 6.078116 7.168690 9.116774 8.329449 6.135249 45 H 4.885635 5.596845 7.405117 6.700763 4.626012 46 H 5.827569 6.909860 8.494682 6.430793 4.097356 47 H 5.372252 6.973592 8.882128 7.585023 5.199414 48 H 6.714012 8.137424 9.957469 8.135717 5.750667 41 42 43 44 45 41 H 0.000000 42 H 4.293485 0.000000 43 H 4.959030 2.526093 0.000000 44 H 4.504858 6.022204 4.560227 0.000000 45 H 4.589251 7.223608 6.107079 1.770556 0.000000 46 H 3.518098 6.393385 6.053501 4.789956 4.442168 47 H 4.923081 6.885405 5.989597 4.920552 4.843302 48 H 3.591974 5.142075 4.538217 4.429326 4.758391 46 47 48 46 H 0.000000 47 H 1.774308 0.000000 48 H 1.774616 1.769523 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2261900 0.0713865 0.0648746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0011216417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= 0.003888 0.002308 -0.005678 Rot= 1.000000 -0.000235 0.000038 -0.000036 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 5.88D-15 for 3696. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 3670 3456. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3696. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3698 3606. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44397485 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 -0.000050016 -0.000202686 -0.000172173 2 9 -0.000201332 0.000047331 0.000242186 3 9 -0.000624849 0.000221840 0.000327412 4 8 -0.000597046 0.000177263 -0.000754407 5 7 -0.001081113 -0.000915975 -0.000228748 6 7 0.000080951 0.000553071 -0.000378459 7 7 -0.000655061 -0.000587926 0.000294544 8 7 -0.000272799 -0.000291228 0.000108653 9 7 -0.000299404 0.000062093 -0.000239947 10 6 0.000779561 0.000026685 0.000230394 11 6 0.000367221 0.000497052 0.000002348 12 6 0.000490355 0.000251885 0.000035337 13 6 0.000733205 -0.000187991 0.000336328 14 6 0.000237656 -0.000017233 0.000140912 15 6 -0.000002156 0.000071426 0.000089722 16 6 0.000112728 0.000215568 -0.000019313 17 6 0.000080071 0.000161949 0.000269661 18 6 -0.000082188 -0.000030978 -0.000105077 19 6 0.000416810 -0.000062065 0.000343966 20 6 0.000007139 0.000000718 0.000095884 21 6 0.000196690 -0.000116864 -0.000082768 22 6 -0.000077295 0.000070356 -0.000326621 23 6 0.000073525 -0.000100490 -0.000009433 24 6 -0.000374992 0.000148964 0.000085756 25 6 0.000022897 -0.000038483 0.000032823 26 6 0.000128046 0.000076833 -0.000016953 27 6 -0.000101963 0.000009136 0.000041836 28 6 0.000802608 -0.000289228 -0.000554312 29 6 -0.000138580 0.000038221 0.000131398 30 6 0.000078679 -0.000055754 0.000042772 31 6 0.000292077 0.000045162 -0.000092085 32 1 0.000113265 0.000027741 0.000049363 33 1 -0.000093771 -0.000077977 -0.000193676 34 1 -0.000004767 0.000081238 0.000230461 35 1 -0.000134638 0.000070416 -0.000146086 36 1 0.000021123 -0.000024922 0.000103831 37 1 -0.000104758 0.000082963 0.000032173 38 1 0.000040973 -0.000033069 0.000112500 39 1 0.000105044 -0.000047088 0.000010472 40 1 -0.000017082 0.000049839 -0.000075597 41 1 0.000002186 0.000050806 0.000072785 42 1 0.000079349 -0.000014168 -0.000059458 43 1 -0.000096514 0.000042386 0.000018995 44 1 -0.000156750 0.000068646 -0.000120235 45 1 -0.000105910 0.000010436 0.000182931 46 1 0.000085924 0.000023258 0.000029881 47 1 -0.000106416 -0.000101155 0.000022635 48 1 0.000031313 0.000011999 -0.000142612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081113 RMS 0.000263292 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 0.000740675 RMS 0.000150326 Search for a local minimum. Step number 6 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.61D-05 DEPred=-8.23D-05 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 7.1352D-01 2.7355D-01 Trust test= 9.26D-01 RLast= 9.12D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00228 0.00262 0.00512 0.00717 0.00858 Eigenvalues --- 0.00999 0.01110 0.01215 0.01469 0.01545 Eigenvalues --- 0.01637 0.01680 0.01738 0.01744 0.01897 Eigenvalues --- 0.02014 0.02022 0.02085 0.02090 0.02116 Eigenvalues --- 0.02119 0.02128 0.02129 0.02146 0.02161 Eigenvalues --- 0.02161 0.02167 0.02181 0.02188 0.02195 Eigenvalues --- 0.02207 0.02218 0.02226 0.02302 0.02403 Eigenvalues --- 0.02450 0.02505 0.02948 0.04282 0.04388 Eigenvalues --- 0.04994 0.05357 0.05484 0.05501 0.05575 Eigenvalues --- 0.05876 0.06895 0.07890 0.09668 0.12737 Eigenvalues --- 0.15855 0.15934 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16031 0.16210 0.17287 Eigenvalues --- 0.18294 0.19034 0.20420 0.21991 0.22136 Eigenvalues --- 0.22399 0.22814 0.22899 0.23541 0.23717 Eigenvalues --- 0.23784 0.23852 0.24581 0.24952 0.24994 Eigenvalues --- 0.24999 0.24999 0.25000 0.25130 0.25328 Eigenvalues --- 0.26213 0.26642 0.28213 0.28645 0.29032 Eigenvalues --- 0.29643 0.31972 0.32749 0.34082 0.34384 Eigenvalues --- 0.34450 0.34513 0.34677 0.34861 0.35233 Eigenvalues --- 0.35271 0.35372 0.35386 0.35416 0.35459 Eigenvalues --- 0.35521 0.35699 0.35802 0.35815 0.35947 Eigenvalues --- 0.37538 0.38068 0.40509 0.41140 0.41866 Eigenvalues --- 0.42370 0.42961 0.43914 0.44762 0.44865 Eigenvalues --- 0.45992 0.46074 0.46107 0.46372 0.46425 Eigenvalues --- 0.47167 0.47519 0.47693 0.48801 0.50663 Eigenvalues --- 0.51671 0.52363 0.52708 0.54507 0.58380 Eigenvalues --- 0.61765 0.63656 1.25318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.15632064D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.68039 0.09111 0.05012 0.06219 0.11620 Iteration 1 RMS(Cart)= 0.01092671 RMS(Int)= 0.00001802 Iteration 2 RMS(Cart)= 0.00003959 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31146 0.00009 0.00106 -0.00048 0.00058 3.31204 R2 3.26218 0.00017 -0.00005 0.00071 0.00066 3.26284 R3 2.57645 0.00030 0.00009 0.00061 0.00070 2.57715 R4 2.55919 -0.00074 -0.00059 -0.00102 -0.00161 2.55758 R5 2.67438 -0.00074 -0.00058 -0.00100 -0.00158 2.67280 R6 1.84933 0.00016 -0.00071 0.00099 0.00028 1.84961 R7 2.57329 0.00029 0.00049 -0.00017 0.00031 2.57361 R8 2.55148 0.00013 0.00005 0.00062 0.00067 2.55215 R9 2.75091 -0.00067 -0.00041 -0.00148 -0.00190 2.74901 R10 2.50407 -0.00001 -0.00013 0.00005 -0.00007 2.50399 R11 2.57711 -0.00012 0.00016 -0.00044 -0.00028 2.57683 R12 2.50677 -0.00019 0.00005 -0.00095 -0.00091 2.50586 R13 2.46845 -0.00005 -0.00032 -0.00006 -0.00038 2.46807 R14 2.62012 -0.00003 0.00018 -0.00044 -0.00026 2.61986 R15 2.20053 -0.00037 0.00003 -0.00038 -0.00035 2.20018 R16 2.04374 0.00012 0.00004 0.00023 0.00028 2.04401 R17 2.04145 0.00016 -0.00006 0.00056 0.00050 2.04195 R18 2.95378 -0.00018 0.00024 -0.00068 -0.00044 2.95334 R19 2.06006 0.00019 -0.00013 0.00077 0.00065 2.06071 R20 2.05950 0.00018 -0.00013 0.00076 0.00062 2.06012 R21 2.97847 0.00014 -0.00001 -0.00022 -0.00024 2.97823 R22 2.89486 -0.00008 0.00020 -0.00029 -0.00009 2.89477 R23 2.91600 0.00000 -0.00016 0.00024 0.00008 2.91608 R24 2.85526 0.00022 0.00018 -0.00023 -0.00004 2.85521 R25 2.06402 0.00018 -0.00009 0.00076 0.00067 2.06469 R26 2.06387 0.00006 -0.00012 0.00038 0.00026 2.06413 R27 2.06506 0.00015 -0.00019 0.00080 0.00061 2.06568 R28 2.06368 0.00014 0.00001 0.00048 0.00049 2.06417 R29 2.59497 -0.00007 -0.00007 0.00009 0.00002 2.59500 R30 2.04035 0.00008 -0.00003 0.00029 0.00026 2.04061 R31 2.78477 -0.00003 -0.00004 0.00002 -0.00002 2.78474 R32 2.70556 0.00014 -0.00020 0.00070 0.00050 2.70606 R33 2.65880 -0.00012 0.00013 -0.00052 -0.00038 2.65841 R34 2.65731 -0.00009 0.00027 -0.00066 -0.00039 2.65692 R35 2.62272 -0.00006 -0.00023 0.00024 0.00001 2.62274 R36 2.04890 0.00013 -0.00008 0.00057 0.00050 2.04939 R37 2.65761 -0.00004 0.00025 -0.00051 -0.00026 2.65735 R38 2.04864 0.00011 -0.00001 0.00037 0.00036 2.04899 R39 2.65572 -0.00008 0.00010 -0.00038 -0.00028 2.65543 R40 2.62485 -0.00004 -0.00023 0.00029 0.00006 2.62491 R41 2.04890 0.00010 0.00003 0.00029 0.00032 2.04922 R42 2.04702 0.00007 -0.00009 0.00036 0.00027 2.04730 R43 2.64490 -0.00001 0.00007 -0.00008 0.00000 2.64489 R44 2.64468 -0.00017 -0.00017 -0.00010 -0.00027 2.64441 R45 2.62454 0.00016 0.00014 0.00018 0.00033 2.62487 R46 2.04404 0.00000 -0.00004 0.00009 0.00005 2.04410 R47 2.62396 0.00008 0.00023 -0.00004 0.00019 2.62415 R48 2.63527 0.00005 -0.00022 0.00035 0.00014 2.63540 R49 2.04780 0.00006 -0.00001 0.00024 0.00024 2.04803 R50 2.62326 -0.00008 -0.00001 -0.00012 -0.00013 2.62313 R51 2.04820 0.00009 -0.00008 0.00040 0.00033 2.04852 A1 1.55908 0.00014 0.00012 -0.00014 -0.00002 1.55906 A2 1.86086 -0.00009 -0.00090 0.00137 0.00047 1.86133 A3 1.91059 -0.00036 -0.00071 -0.00023 -0.00093 1.90966 A4 2.11233 0.00035 -0.00050 0.00074 0.00025 2.11258 A5 2.26005 0.00002 0.00114 -0.00046 0.00069 2.26074 A6 1.78594 0.00051 0.00132 -0.00009 0.00123 1.78716 A7 1.78482 0.00059 0.00114 0.00022 0.00136 1.78618 A8 1.96475 0.00018 -0.00005 0.00037 0.00031 1.96507 A9 2.01260 -0.00063 -0.00151 0.00007 -0.00144 2.01115 A10 2.12083 0.00034 0.00084 0.00005 0.00089 2.12172 A11 2.14974 0.00029 0.00067 -0.00012 0.00055 2.15029 A12 1.93083 -0.00011 -0.00024 0.00004 -0.00021 1.93062 A13 2.14621 -0.00002 -0.00044 0.00049 0.00005 2.14625 A14 2.20605 0.00013 0.00069 -0.00050 0.00019 2.20624 A15 1.97842 -0.00035 -0.00118 0.00028 -0.00091 1.97751 A16 1.89267 0.00010 0.00102 -0.00122 -0.00020 1.89248 A17 1.85647 0.00017 0.00045 0.00039 0.00084 1.85731 A18 1.92731 -0.00003 -0.00061 -0.00061 -0.00122 1.92609 A19 1.91038 0.00019 0.00089 0.00046 0.00135 1.91173 A20 1.89579 -0.00006 -0.00051 0.00076 0.00025 1.89604 A21 1.91394 0.00029 0.00115 0.00061 0.00176 1.91570 A22 1.92450 -0.00007 -0.00112 0.00079 -0.00032 1.92418 A23 1.87050 -0.00007 0.00021 -0.00006 0.00014 1.87064 A24 1.90571 -0.00004 0.00016 -0.00016 -0.00001 1.90570 A25 1.91984 -0.00028 -0.00112 -0.00022 -0.00134 1.91850 A26 1.92918 0.00017 0.00073 -0.00094 -0.00022 1.92896 A27 1.95152 -0.00015 -0.00060 -0.00001 -0.00060 1.95093 A28 1.93469 0.00030 -0.00042 0.00073 0.00030 1.93499 A29 1.88042 -0.00007 0.00062 -0.00081 -0.00019 1.88023 A30 1.90997 -0.00008 0.00068 -0.00103 -0.00035 1.90962 A31 1.89755 0.00008 -0.00004 0.00026 0.00022 1.89777 A32 1.88805 -0.00008 -0.00023 0.00089 0.00066 1.88871 A33 1.92748 -0.00012 -0.00025 -0.00047 -0.00072 1.92676 A34 1.92313 0.00005 0.00001 0.00059 0.00060 1.92373 A35 1.93214 0.00005 0.00007 0.00003 0.00009 1.93224 A36 1.89536 0.00003 0.00019 -0.00005 0.00014 1.89549 A37 1.89677 0.00000 0.00006 -0.00051 -0.00045 1.89633 A38 1.88800 -0.00001 -0.00007 0.00042 0.00034 1.88834 A39 1.98051 -0.00022 -0.00025 0.00005 -0.00020 1.98032 A40 2.14003 -0.00003 -0.00103 0.00093 -0.00009 2.13994 A41 2.16224 0.00025 0.00128 -0.00102 0.00026 2.16250 A42 1.93193 -0.00017 -0.00028 0.00000 -0.00028 1.93165 A43 2.10282 0.00016 0.00035 0.00028 0.00063 2.10345 A44 2.24825 0.00001 -0.00008 -0.00035 -0.00043 2.24781 A45 1.98840 0.00008 0.00046 -0.00025 0.00021 1.98861 A46 2.08865 -0.00011 -0.00025 -0.00019 -0.00044 2.08821 A47 2.20606 0.00003 -0.00021 0.00045 0.00024 2.20630 A48 2.11470 0.00008 0.00000 0.00049 0.00049 2.11519 A49 2.09679 -0.00007 -0.00013 -0.00011 -0.00024 2.09655 A50 2.07170 -0.00001 0.00013 -0.00038 -0.00025 2.07145 A51 2.11034 0.00001 -0.00009 0.00021 0.00012 2.11046 A52 2.09820 -0.00003 0.00018 -0.00053 -0.00035 2.09784 A53 2.07453 0.00002 -0.00009 0.00032 0.00022 2.07475 A54 2.09138 0.00008 -0.00008 0.00057 0.00049 2.09187 A55 2.09797 0.00003 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2.07490 A74 2.14105 -0.00014 -0.00032 -0.00023 -0.00056 2.14049 A75 2.05984 0.00007 0.00022 0.00017 0.00039 2.06023 A76 2.10305 -0.00012 -0.00030 -0.00051 -0.00082 2.10223 A77 2.12030 0.00005 0.00008 0.00034 0.00042 2.12072 A78 2.08105 -0.00002 -0.00011 0.00002 -0.00008 2.08097 A79 2.11983 0.00007 0.00014 0.00037 0.00051 2.12033 A80 2.08230 -0.00005 -0.00003 -0.00039 -0.00042 2.08188 A81 2.08077 -0.00014 -0.00018 0.00003 -0.00016 2.08061 A82 2.05045 0.00013 0.00001 0.00026 0.00028 2.05072 A83 2.15197 0.00001 0.00017 -0.00029 -0.00012 2.15185 A84 3.14157 -0.00001 0.00031 -0.00188 -0.00157 3.14000 A85 3.13915 0.00018 0.00055 0.00572 0.00627 3.14543 D1 -0.00212 0.00017 0.00110 0.00465 0.00576 0.00364 D2 3.11015 0.00013 0.00156 0.00306 0.00462 3.11477 D3 0.00916 -0.00015 -0.00101 -0.00464 -0.00565 0.00351 D4 -3.11343 -0.00005 -0.00045 -0.00144 -0.00188 -3.11531 D5 1.28563 0.00000 -0.00661 -0.00528 -0.01189 1.27374 D6 -0.81337 -0.00009 -0.00683 -0.00596 -0.01279 -0.82616 D7 -2.91407 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0.00009 0.00047 0.00242 0.00289 3.13072 D26 -0.00556 -0.00014 -0.00088 -0.00333 -0.00421 -0.00977 D27 -3.11739 -0.00009 -0.00130 -0.00176 -0.00305 -3.12045 D28 0.01299 0.00002 0.00008 -0.00036 -0.00027 0.01272 D29 -3.14116 0.00004 0.00036 0.00061 0.00097 -3.14019 D30 0.93225 0.00007 0.00323 0.00210 0.00533 0.93758 D31 3.04265 0.00014 0.00267 0.00335 0.00602 3.04867 D32 -1.12067 0.00015 0.00296 0.00194 0.00490 -1.11577 D33 3.05990 -0.00008 0.00327 0.00026 0.00353 3.06343 D34 -1.11288 0.00000 0.00271 0.00152 0.00422 -1.10866 D35 1.00698 0.00001 0.00300 0.00011 0.00311 1.01009 D36 -1.13703 -0.00005 0.00282 0.00112 0.00393 -1.13309 D37 0.97338 0.00003 0.00225 0.00237 0.00462 0.97800 D38 3.09324 0.00004 0.00255 0.00096 0.00351 3.09674 D39 -1.07326 0.00016 0.00405 0.00515 0.00920 -1.06405 D40 1.06314 0.00017 0.00422 0.00434 0.00855 1.07169 D41 3.12585 0.00020 0.00406 0.00534 0.00941 3.13526 D42 3.10598 -0.00013 0.00323 0.00400 0.00724 3.11322 D43 -1.04081 -0.00013 0.00340 0.00319 0.00659 -1.03422 D44 1.02191 -0.00009 0.00324 0.00420 0.00744 1.02935 D45 0.99179 0.00014 0.00406 0.00498 0.00904 1.00083 D46 3.12818 0.00014 0.00422 0.00417 0.00839 3.13657 D47 -1.09228 0.00018 0.00407 0.00517 0.00924 -1.08304 D48 -0.00804 -0.00003 0.00003 0.00127 0.00130 -0.00675 D49 -3.13818 0.00001 0.00016 0.00279 0.00295 -3.13523 D50 2.07164 0.00012 0.00091 0.00184 0.00275 2.07439 D51 -1.05850 0.00015 0.00103 0.00337 0.00440 -1.05410 D52 -2.10577 -0.00001 0.00084 0.00089 0.00173 -2.10404 D53 1.04728 0.00003 0.00097 0.00241 0.00338 1.05066 D54 1.01049 0.00010 0.00089 -0.00218 -0.00129 1.00920 D55 3.10440 0.00009 0.00098 -0.00217 -0.00119 3.10321 D56 -1.09104 0.00014 0.00093 -0.00125 -0.00032 -1.09136 D57 -1.13997 -0.00012 0.00135 -0.00237 -0.00102 -1.14099 D58 0.95395 -0.00013 0.00144 -0.00236 -0.00092 0.95302 D59 3.04169 -0.00008 0.00139 -0.00144 -0.00005 3.04164 D60 3.08443 -0.00002 0.00127 -0.00301 -0.00174 3.08269 D61 -1.10484 -0.00003 0.00135 -0.00300 -0.00165 -1.10649 D62 0.98290 0.00002 0.00131 -0.00208 -0.00077 0.98213 D63 2.37027 0.00002 0.00457 -0.00966 -0.00509 2.36518 D64 -0.80373 -0.00004 0.00504 -0.01140 -0.00636 -0.81009 D65 -1.75252 -0.00003 0.00401 -0.00989 -0.00588 -1.75841 D66 1.35666 -0.00009 0.00448 -0.01163 -0.00715 1.34951 D67 0.31220 -0.00003 0.00421 -0.00964 -0.00543 0.30676 D68 -2.86180 -0.00009 0.00468 -0.01138 -0.00670 -2.86850 D69 -0.01432 0.00011 0.00075 0.00386 0.00462 -0.00970 D70 3.14083 0.00009 0.00045 0.00283 0.00328 -3.13908 D71 3.10625 0.00000 0.00014 0.00033 0.00047 3.10672 D72 -0.02179 -0.00002 -0.00016 -0.00070 -0.00086 -0.02265 D73 2.87740 0.00000 0.00084 -0.00046 0.00039 2.87779 D74 -0.26564 0.00000 0.00082 -0.00062 0.00020 -0.26545 D75 -0.27845 0.00002 0.00116 0.00063 0.00179 -0.27666 D76 2.86169 0.00002 0.00114 0.00046 0.00160 2.86329 D77 3.13118 -0.00001 -0.00010 -0.00056 -0.00066 3.13052 D78 -0.02770 -0.00002 -0.00004 -0.00110 -0.00114 -0.02884 D79 -0.00898 -0.00001 -0.00007 -0.00040 -0.00047 -0.00945 D80 3.11532 -0.00002 -0.00002 -0.00094 -0.00095 3.11437 D81 -3.13422 0.00001 0.00010 0.00054 0.00064 -3.13358 D82 -0.00197 0.00002 -0.00006 0.00140 0.00134 -0.00063 D83 0.00596 0.00001 0.00007 0.00038 0.00045 0.00641 D84 3.13820 0.00002 -0.00009 0.00124 0.00115 3.13935 D85 0.00607 0.00000 0.00000 0.00011 0.00011 0.00618 D86 3.13864 0.00000 0.00007 -0.00013 -0.00007 3.13857 D87 -3.11847 0.00001 -0.00005 0.00064 0.00059 -3.11787 D88 0.01410 0.00001 0.00001 0.00040 0.00042 0.01452 D89 3.13800 0.00000 0.00023 0.00013 0.00036 3.13836 D90 -0.00002 0.00000 0.00006 0.00022 0.00028 0.00026 D91 0.00541 0.00001 0.00017 0.00036 0.00053 0.00594 D92 -3.13261 0.00001 0.00000 0.00045 0.00045 -3.13216 D93 -3.14098 0.00000 -0.00023 -0.00015 -0.00038 -3.14136 D94 0.00436 -0.00001 -0.00009 -0.00062 -0.00072 0.00364 D95 -0.00295 0.00000 -0.00006 -0.00024 -0.00030 -0.00325 D96 -3.14080 -0.00001 0.00008 -0.00071 -0.00064 -3.14144 D97 -0.00008 0.00000 -0.00001 -0.00006 -0.00007 -0.00014 D98 -3.13229 -0.00001 0.00015 -0.00092 -0.00077 -3.13306 D99 3.13776 0.00000 -0.00014 0.00041 0.00027 3.13803 D100 0.00555 -0.00001 0.00002 -0.00045 -0.00043 0.00511 D101 -3.12987 0.00000 0.00013 0.00018 0.00031 -3.12957 D102 0.01344 -0.00001 0.00013 -0.00091 -0.00077 0.01267 D103 0.00091 -0.00004 0.00001 -0.00127 -0.00126 -0.00035 D104 -3.13896 -0.00005 0.00001 -0.00235 -0.00234 -3.14130 D105 -0.00843 -0.00001 -0.00028 -0.00100 -0.00127 -0.00971 D106 3.13084 0.00000 -0.00043 -0.00008 -0.00051 3.13033 D107 -3.13898 0.00003 -0.00016 0.00047 0.00032 -3.13866 D108 0.00029 0.00003 -0.00030 0.00139 0.00108 0.00138 D109 3.14035 0.00002 0.00003 0.00055 0.00058 3.14093 D110 -0.00164 0.00002 0.00029 0.00046 0.00075 -0.00089 D111 -0.00297 0.00003 0.00003 0.00164 0.00167 -0.00130 D112 3.13822 0.00003 0.00029 0.00155 0.00184 3.14006 D113 -3.14091 0.00001 -0.00003 0.00024 0.00021 -3.14070 D114 0.00072 0.00000 0.00005 -0.00020 -0.00015 0.00056 D115 0.00109 0.00000 -0.00029 0.00032 0.00003 0.00112 D116 -3.14047 -0.00001 -0.00022 -0.00011 -0.00033 -3.14080 D117 0.00014 -0.00001 0.00000 -0.00024 -0.00024 -0.00011 D118 -3.14104 -0.00001 0.00009 -0.00014 -0.00005 -3.14110 D119 -3.14149 0.00000 -0.00008 0.00020 0.00012 -3.14137 D120 0.00052 0.00000 0.00001 0.00030 0.00031 0.00083 D121 3.13848 0.00000 0.00016 0.00026 0.00042 3.13890 D122 -0.00083 -0.00001 0.00031 -0.00064 -0.00034 -0.00116 D123 -0.00351 -0.00001 0.00007 0.00016 0.00023 -0.00328 D124 3.14036 -0.00001 0.00022 -0.00074 -0.00052 3.13984 Item Value Threshold Converged? Maximum Force 0.000741 0.000002 NO RMS Force 0.000150 0.000001 NO Maximum Displacement 0.038001 0.000006 NO RMS Displacement 0.010933 0.000004 NO Predicted change in Energy=-1.723488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980202 7.969519 6.703903 2 9 0 -1.991841 10.826325 2.786260 3 9 0 2.385343 9.339885 -0.085764 4 8 0 1.104284 8.428852 4.469279 5 7 0 1.120425 11.243890 5.080551 6 7 0 2.156867 10.970286 5.920603 7 7 0 2.671788 12.717185 4.564592 8 7 0 -0.490091 7.369844 6.503480 9 7 0 3.759823 4.172580 12.011214 10 6 0 3.055164 11.878848 5.569392 11 6 0 1.450197 12.283922 4.284597 12 6 0 -0.097942 10.449549 5.108896 13 6 0 -0.043344 9.200118 4.171658 14 6 0 -1.347460 8.339784 4.378838 15 6 0 -1.374384 7.108006 3.449740 16 6 0 -1.471696 7.888145 5.815309 17 6 0 -2.191653 7.262181 8.067383 18 6 0 -0.870139 7.014190 7.788429 19 6 0 2.978209 4.657547 11.297462 20 6 0 0.119133 6.415047 8.701628 21 6 0 -0.123440 6.330725 10.084760 22 6 0 0.806602 5.753500 10.938035 23 6 0 2.013604 5.250479 10.420793 24 6 0 2.271139 5.335643 9.042028 25 6 0 1.331359 5.912239 8.197169 26 6 0 0.078421 9.647683 2.711722 27 6 0 1.191672 9.283809 1.945433 28 6 0 1.295650 9.708798 0.627120 29 6 0 0.328014 10.494406 0.014889 30 6 0 -0.787000 10.865266 0.765957 31 6 0 -0.888538 10.440545 2.083578 32 1 0 4.017188 11.942978 6.059652 33 1 0 0.780774 12.689794 3.539787 34 1 0 0.929745 7.984726 5.323847 35 1 0 -2.205445 8.974546 4.144986 36 1 0 -2.742639 7.053964 8.972439 37 1 0 -1.039118 6.733572 10.503533 38 1 0 0.609281 5.696919 12.002708 39 1 0 3.201146 4.948308 8.640802 40 1 0 1.528855 5.969530 7.133481 41 1 0 1.968338 8.671257 2.383180 42 1 0 0.445024 10.805421 -1.016683 43 1 0 -1.576047 11.477055 0.343768 44 1 0 -0.935167 11.092548 4.835486 45 1 0 -0.230375 10.125300 6.141267 46 1 0 -0.494350 6.483700 3.619699 47 1 0 -2.268799 6.509567 3.641523 48 1 0 -1.387737 7.415025 2.401546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948345 0.000000 3 F 8.761652 5.442220 0.000000 4 O 4.678414 4.262208 4.818662 0.000000 5 N 5.492897 3.889001 5.649429 2.880686 0.000000 6 N 6.000636 5.201596 6.227909 3.110170 1.361895 7 N 7.685179 5.337344 5.754477 4.566832 2.200804 8 N 2.569130 5.293414 7.454349 2.793117 4.430205 9 N 9.381483 12.745733 13.226001 9.058064 10.247143 10 C 7.279809 5.858829 6.235044 4.113230 2.094124 11 C 6.640448 4.027062 5.351813 3.874962 1.350540 12 C 4.123350 3.020505 5.863663 2.436734 1.454716 13 C 4.068387 2.891456 4.903437 1.414383 2.521398 14 C 2.865112 3.022319 5.904802 2.455027 3.875137 15 C 3.729669 3.827186 5.622866 2.987957 5.097955 16 C 1.752658 4.251893 7.197706 2.956321 4.303485 17 C 1.726619 6.374425 9.578076 5.017038 5.978715 18 C 2.557580 6.388449 8.832323 4.112952 5.402343 19 C 8.220255 11.627371 12.322889 8.022370 9.245607 20 C 4.001646 7.675099 9.534602 4.789437 6.118211 21 C 4.719844 8.773223 10.899018 6.119075 7.122394 22 C 6.097417 10.000813 11.699518 7.006492 8.034487 23 C 6.793125 10.267411 11.280477 6.808042 8.076938 24 C 6.323031 9.351749 9.968129 5.642653 7.205888 25 C 5.005177 8.029310 9.025885 4.503561 6.179344 26 C 5.301784 2.383430 3.639032 2.372119 3.040559 27 C 6.463352 3.636083 2.356641 2.666156 3.698102 28 C 7.631205 4.088807 1.353415 4.054265 4.713836 29 C 7.877960 3.629379 2.361282 4.970985 5.181753 30 C 6.960940 2.352612 3.621598 4.819508 4.732584 31 C 5.641669 1.363769 4.078700 3.702677 3.696368 32 H 8.072601 6.933284 6.870600 4.833568 3.136654 33 H 6.814511 3.424575 5.190486 4.373128 2.140083 34 H 4.146380 4.801009 5.763602 0.978774 3.273789 35 H 2.856288 2.306697 6.253643 3.370052 4.133596 36 H 2.457832 7.284450 10.657049 6.080098 6.901126 37 H 4.442135 8.787184 11.430355 6.624226 7.376675 38 H 6.791645 10.863680 12.749775 8.028764 8.885180 39 H 7.147612 9.787433 9.803287 5.823455 7.525898 40 H 4.951372 7.408244 8.013137 3.650548 5.674523 41 H 6.606749 4.526567 2.591648 2.270937 3.822721 42 H 8.909655 4.516761 2.603698 6.014855 6.150178 43 H 7.397687 2.561660 4.521571 5.787535 5.455496 44 H 4.174501 2.320939 6.190017 3.374721 2.075673 45 H 3.539138 3.853605 6.799616 2.730347 2.049640 46 H 4.230772 4.668564 5.493713 2.657261 5.234596 47 H 3.466370 4.409374 6.600334 3.968189 5.997620 48 H 4.621005 3.485672 4.912018 3.393159 5.303597 6 7 8 9 10 6 N 0.000000 7 N 2.270587 0.000000 8 N 4.506586 6.507751 0.000000 9 N 9.266813 11.386232 7.656331 0.000000 10 C 1.325056 1.363602 5.811409 10.068773 0.000000 11 C 2.213941 1.326046 5.730299 11.438044 2.095400 12 C 2.452386 3.620752 3.403414 10.095775 3.492425 13 C 3.321630 4.460505 2.997812 10.059764 4.327818 14 C 4.645092 5.945628 2.487964 10.084795 5.772823 15 C 5.787236 7.005518 3.189962 10.405558 6.846514 16 C 4.762053 6.484781 1.306048 8.919834 6.039756 17 C 6.104779 8.104300 2.313589 7.779428 7.421770 18 C 5.319984 7.447317 1.386370 6.880640 6.633026 19 C 8.332820 10.506341 6.509065 1.164284 9.217586 20 C 5.712850 7.959149 2.472781 5.407092 6.948691 21 C 6.638187 8.892268 3.746968 4.842370 7.827755 22 C 7.362927 9.622506 4.894820 3.517462 8.449749 23 C 7.279315 9.512097 5.109358 2.596264 8.279868 24 C 6.442481 8.642634 4.266919 3.519227 7.448989 25 C 5.607856 7.829409 2.882859 4.844666 6.743674 26 C 4.045507 4.424988 4.459729 11.402193 4.690989 27 C 4.424679 4.564955 5.221818 11.577565 4.831140 28 C 5.509447 5.142745 6.572000 12.896490 5.677240 29 C 6.200695 5.579768 7.248034 13.987659 6.340861 30 C 5.936982 5.460993 6.724976 13.853572 6.233985 31 C 4.927258 4.900453 5.396619 12.627454 5.456409 32 H 2.103868 2.155158 6.436311 9.791139 1.081646 33 H 3.243242 2.151025 6.220968 12.376702 3.154327 34 H 3.282608 5.099740 1.945649 8.201383 4.443184 35 H 5.115228 6.162047 3.328663 10.978198 6.175590 36 H 6.975417 8.989840 3.357010 7.734245 8.274948 37 H 7.011941 9.211161 4.087383 5.644610 8.220874 38 H 8.197282 10.433775 5.852248 3.499943 9.251279 39 H 6.689860 8.789264 4.904816 3.503363 7.582035 40 H 5.183921 7.310016 2.536518 5.656723 6.300479 41 H 4.223083 4.650046 4.971360 10.777131 4.649922 42 H 7.147274 6.305866 8.320486 14.990283 7.165296 43 H 6.729974 6.115340 7.482682 14.763338 6.994047 44 H 3.279192 3.965218 4.103513 11.019073 4.132751 45 H 2.541971 4.198372 2.791270 9.263521 3.767857 46 H 5.696716 7.055041 3.016863 9.687971 6.745961 47 H 6.684215 7.987239 3.477740 10.576271 7.803233 48 H 6.130893 7.019359 4.199246 11.373502 7.049846 11 12 13 14 15 11 C 0.000000 12 C 2.537938 0.000000 13 C 3.428304 1.562842 0.000000 14 C 4.836526 2.558395 1.576012 0.000000 15 C 5.955279 3.943097 2.582589 1.543122 0.000000 16 C 5.495762 2.991156 2.542253 1.510914 2.492790 17 C 7.265702 4.826550 4.852576 3.934368 4.691942 18 C 6.740243 4.424689 4.306147 3.689220 4.368900 19 C 10.472664 9.017113 8.974508 8.951962 9.302502 20 C 7.464957 5.406667 5.320116 4.953990 5.503918 21 C 8.459242 6.459457 6.573021 6.171879 6.796508 22 C 9.344991 7.539890 7.641036 7.372375 7.916183 23 C 9.350917 7.726914 7.673484 7.572699 7.970223 24 C 8.460832 6.872707 6.634116 6.623025 6.906866 25 C 7.478013 5.671641 5.376308 5.258202 5.593655 26 C 3.362360 2.533878 1.531847 2.554018 3.017494 27 C 3.813031 3.609647 2.547224 3.641405 3.685335 28 C 4.475744 4.751539 3.823011 4.789114 4.675509 29 C 4.763619 5.111981 4.369418 5.147199 5.115082 30 C 4.404369 4.416870 3.863230 4.443544 4.654537 31 C 3.702999 3.126927 2.571593 3.145159 3.634317 32 H 3.139507 4.479794 5.251259 6.677393 7.697898 33 H 1.080556 2.872794 3.640917 4.914873 5.984077 34 H 4.453537 2.679122 1.936909 2.490937 3.096760 35 H 4.933070 2.747058 2.174000 1.092588 2.158240 36 H 8.179744 5.783718 5.910979 4.970013 5.689925 37 H 8.699324 6.617885 6.867900 6.339312 7.071676 38 H 10.181601 8.403113 8.603701 8.302829 8.892658 39 H 8.709396 7.322704 6.969781 7.096215 7.248924 40 H 6.927761 5.178415 4.656276 4.634582 4.826476 41 H 4.115240 3.855043 2.743212 3.884204 3.841236 42 H 5.594633 6.159885 5.452925 6.197097 6.077011 43 H 5.033818 5.093821 4.710241 5.116299 5.364356 44 H 2.722648 1.090480 2.194837 2.820677 4.241436 45 H 3.306236 1.090168 2.184102 2.746288 4.202039 46 H 6.153530 4.254740 2.808379 2.179252 1.092293 47 H 6.898380 4.731729 3.531679 2.177658 1.093110 48 H 5.941877 4.266339 2.850832 2.183228 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.445813 0.000000 18 C 2.240283 1.373213 0.000000 19 C 7.764819 6.629102 5.716368 0.000000 20 C 3.609929 2.541582 1.473623 4.242814 0.000000 21 C 4.740418 3.035610 2.509546 3.726982 1.406772 22 C 5.999139 4.416593 3.784286 2.458898 2.431414 23 C 6.349415 5.222037 4.284389 1.431984 2.810830 24 C 5.561996 4.957620 3.775799 2.459012 2.431484 25 C 4.175473 3.775023 2.495588 3.728027 1.405982 26 C 3.889870 6.287046 5.797241 10.345296 6.806655 27 C 4.900750 7.280943 6.598700 10.585578 7.417971 28 C 6.155509 8.573489 7.952100 11.924862 8.799469 29 C 6.608814 9.035411 8.600895 12.976475 9.599178 30 C 5.901527 8.262329 8.009545 12.791605 9.143325 31 C 4.558578 6.899712 6.654740 11.545148 7.811441 32 H 6.828559 8.030601 7.153152 9.032808 7.261741 33 H 5.771262 7.667687 7.279351 11.381003 8.151982 34 H 2.453117 4.218078 3.202450 7.137955 3.811874 35 H 2.123354 4.279904 4.347495 9.831818 5.719937 36 H 3.504087 1.079846 2.215789 6.623945 2.944707 37 H 4.847639 2.746378 2.734792 4.591200 2.165610 38 H 6.885916 5.077604 4.656612 2.681322 3.413662 39 H 6.201734 5.896194 4.644327 2.681806 3.413770 40 H 3.797627 4.047876 2.697303 4.600071 2.155199 41 H 4.922054 7.183396 6.326100 9.828231 6.959369 42 H 7.672056 10.100835 9.676419 13.994697 10.668981 43 H 6.544382 8.820338 8.708527 13.683214 9.917226 44 H 3.393541 5.166781 5.035584 9.923753 6.159352 45 H 2.579145 3.969128 3.577910 8.171761 4.521457 46 H 2.783591 4.823770 4.219117 8.622154 5.119284 47 H 2.694661 4.490057 4.405420 9.464379 5.596053 48 H 3.447415 5.724627 5.426517 10.286033 6.554513 21 22 23 24 25 21 C 0.000000 22 C 1.387892 0.000000 23 C 2.418017 1.406209 0.000000 24 C 2.794904 2.431937 1.405194 0.000000 25 C 2.419623 2.795160 2.418241 1.389042 0.000000 26 C 8.087314 9.130560 9.083507 7.967087 6.753777 27 C 8.757789 9.668415 9.422051 8.192370 7.104308 28 C 10.142591 11.054344 10.784623 9.533454 8.468811 29 C 10.906069 11.917229 11.773819 10.577231 9.431471 30 C 10.384723 11.495255 11.514559 10.412603 9.178389 31 C 9.027453 10.160871 10.240525 9.190409 7.925243 32 H 8.052557 8.509766 8.235498 7.456549 6.939197 33 H 9.170171 10.141347 10.208404 9.304804 8.241941 34 H 5.148904 6.042569 5.884702 4.758346 3.565456 35 H 6.826818 8.098955 8.429401 7.567195 6.189256 36 H 2.936075 4.260503 5.288869 5.300513 4.301400 37 H 1.084492 2.134482 3.394926 3.879176 3.407795 38 H 2.148747 1.084281 2.161918 3.414370 3.879419 39 H 3.879300 3.414595 2.161003 1.084400 2.149902 40 H 3.401557 3.878524 3.399770 2.143677 1.083382 41 H 8.316728 9.113094 8.735387 7.453742 6.466868 42 H 11.982825 12.983372 12.811467 11.594432 10.470142 43 H 11.112233 12.274958 12.377491 11.321551 10.054655 44 H 7.133634 8.293389 8.603527 7.817759 6.578271 45 H 5.473698 6.572438 6.863939 6.132928 4.941217 46 H 6.477499 7.468849 7.352928 6.194160 4.961150 47 H 6.793368 7.954170 8.116821 7.152244 5.837109 48 H 7.861675 8.969249 8.975673 7.861756 6.575796 26 27 28 29 30 26 C 0.000000 27 C 1.399618 0.000000 28 C 2.414735 1.389020 0.000000 29 C 2.837630 2.436893 1.388641 0.000000 30 C 2.453052 2.794157 2.386237 1.394596 0.000000 31 C 1.399359 2.384197 2.725325 2.400494 1.388101 32 H 5.656050 5.655221 6.473850 7.228245 7.229447 33 H 3.230083 3.783060 4.199412 4.177275 3.671642 34 H 3.211444 3.629036 5.016528 5.903016 5.658541 35 H 2.779101 4.058828 5.017188 5.078001 4.123669 36 H 7.340459 8.356425 9.643665 10.074883 9.257262 37 H 8.393643 9.204412 10.575757 11.226066 10.580872 38 H 10.110033 10.693631 12.081816 12.915216 12.446927 39 H 8.184712 8.225723 9.513794 10.649904 10.626800 40 H 5.931654 6.165548 7.507946 8.520028 8.359233 41 H 2.152471 1.081690 2.147731 3.409301 3.875690 42 H 3.921194 3.412758 2.151334 1.083773 2.167780 43 H 3.419222 3.877619 3.384326 2.167766 1.084032 44 H 2.761407 4.018381 4.960005 5.019119 4.078563 45 H 3.476385 4.509474 5.736553 6.162836 5.454479 46 H 3.341149 3.672390 4.749831 5.454971 5.237138 47 H 4.027622 4.748473 5.659240 5.981208 5.425562 48 H 2.688975 3.217722 3.951018 4.257055 3.865255 31 32 33 34 35 31 C 0.000000 32 H 6.490964 0.000000 33 H 3.156940 4.169152 0.000000 34 H 4.453823 5.073605 5.034156 0.000000 35 H 2.851807 7.155326 4.804877 3.492688 0.000000 36 H 7.897027 8.836405 8.584331 5.259748 5.223171 37 H 9.201085 8.511887 9.342502 5.680753 6.842032 38 H 11.096603 9.270760 10.979560 7.067103 8.967124 39 H 9.480895 7.500244 9.581710 5.037985 8.102727 40 H 7.164865 6.559496 7.657429 2.773937 5.648559 41 H 3.373704 5.330890 4.347032 3.193356 4.540530 42 H 3.394576 8.008053 4.942167 6.956551 6.084400 43 H 2.138682 8.010786 4.152094 6.578491 4.594340 44 H 2.828476 5.171811 2.678523 3.657178 2.564436 45 H 4.122790 4.620866 3.790350 2.568289 3.034844 46 H 4.262825 7.490732 6.336240 2.680531 3.067260 47 H 4.448022 8.653492 6.892420 3.903459 2.516666 48 H 3.082868 7.943381 5.815602 3.772946 2.477970 36 37 38 39 40 36 H 0.000000 37 H 2.312765 0.000000 38 H 4.717994 2.457518 0.000000 39 H 6.314456 4.963545 4.310522 0.000000 40 H 4.775293 4.305287 4.962792 2.472138 0.000000 41 H 8.259981 8.873531 10.160170 7.384985 5.482503 42 H 11.136301 12.308453 13.986720 11.626221 9.538643 43 H 9.766199 11.225406 13.195322 11.588222 9.277578 44 H 6.057351 7.151100 9.103143 8.327137 6.131680 45 H 4.874434 5.584554 7.394056 6.695092 4.620585 46 H 5.833681 6.909875 8.491871 6.420716 4.087101 47 H 5.379550 6.974917 8.879930 7.573019 5.187253 48 H 6.718837 8.138065 9.956018 8.128398 5.743446 41 42 43 44 45 41 H 0.000000 42 H 4.293508 0.000000 43 H 4.959271 2.527182 0.000000 44 H 4.506306 6.019573 4.553472 0.000000 45 H 4.590403 7.221841 6.103202 1.771261 0.000000 46 H 3.518412 6.407475 6.069217 4.786851 4.437256 47 H 4.920332 6.893336 6.002586 4.920146 4.845350 48 H 3.583531 5.151513 4.557411 4.433177 4.761364 46 47 48 46 H 0.000000 47 H 1.774772 0.000000 48 H 1.774656 1.770217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268676 0.0712771 0.0648175 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1789140414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= -0.006667 0.002914 -0.003839 Rot= 1.000000 -0.000095 -0.000030 0.000141 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1337 714. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2803 372. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44398991 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 0.000120461 0.000196719 0.000125229 2 9 -0.000063526 0.000032465 -0.000014702 3 9 -0.000153404 0.000054028 0.000096884 4 8 -0.000154790 -0.000048250 -0.000000844 5 7 -0.000090360 -0.000257178 -0.000046380 6 7 0.000026979 0.000111120 -0.000113751 7 7 -0.000133493 -0.000113327 0.000018744 8 7 0.000155713 0.000044184 0.000006032 9 7 0.000115589 0.000087182 -0.000002120 10 6 0.000227089 -0.000001606 0.000119281 11 6 0.000028050 0.000232485 -0.000042632 12 6 0.000024035 0.000210505 0.000076341 13 6 0.000199548 -0.000051273 0.000207893 14 6 -0.000108736 -0.000131763 -0.000011425 15 6 0.000020787 0.000004292 -0.000051898 16 6 -0.000125394 -0.000110857 -0.000103109 17 6 -0.000079667 -0.000215258 0.000078383 18 6 -0.000076206 0.000179149 -0.000017986 19 6 -0.000261377 -0.000162039 -0.000023145 20 6 -0.000047071 0.000035839 0.000052208 21 6 -0.000022449 -0.000033124 0.000127856 22 6 -0.000128561 0.000074905 0.000060801 23 6 0.000145750 0.000060199 -0.000056995 24 6 0.000004116 0.000032763 -0.000099999 25 6 0.000164549 -0.000074685 -0.000058755 26 6 0.000146754 0.000027025 0.000039765 27 6 -0.000065378 0.000003356 0.000041290 28 6 0.000236942 -0.000106824 -0.000167872 29 6 -0.000119731 0.000073502 0.000074489 30 6 -0.000013782 0.000024956 -0.000041162 31 6 0.000047278 -0.000072154 -0.000114377 32 1 -0.000011624 -0.000007070 -0.000000571 33 1 0.000014762 -0.000055958 0.000020629 34 1 -0.000092420 0.000122004 -0.000191380 35 1 0.000029658 -0.000100335 0.000015112 36 1 0.000008339 -0.000026610 -0.000024162 37 1 0.000040098 -0.000030755 0.000007744 38 1 -0.000025585 0.000016859 -0.000013307 39 1 -0.000000511 0.000002318 -0.000027570 40 1 0.000006048 -0.000016358 0.000033363 41 1 -0.000007297 -0.000003062 0.000015624 42 1 0.000007353 -0.000012582 0.000016011 43 1 0.000023721 -0.000015168 0.000013179 44 1 0.000013337 -0.000108617 0.000050850 45 1 -0.000045803 0.000042039 -0.000054267 46 1 -0.000039711 0.000039380 0.000009020 47 1 0.000056854 0.000057421 -0.000020455 48 1 0.000003066 -0.000009844 -0.000007864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261377 RMS 0.000093327 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 0.000280802 RMS 0.000058429 Search for a local minimum. Step number 7 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.51D-05 DEPred=-1.72D-05 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 7.1352D-01 1.3095D-01 Trust test= 8.74D-01 RLast= 4.37D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00229 0.00258 0.00477 0.00684 0.00874 Eigenvalues --- 0.00987 0.01106 0.01174 0.01495 0.01535 Eigenvalues --- 0.01635 0.01716 0.01737 0.01744 0.01895 Eigenvalues --- 0.02013 0.02021 0.02085 0.02093 0.02116 Eigenvalues --- 0.02121 0.02129 0.02129 0.02155 0.02161 Eigenvalues --- 0.02161 0.02168 0.02188 0.02194 0.02206 Eigenvalues --- 0.02218 0.02225 0.02298 0.02392 0.02415 Eigenvalues --- 0.02467 0.02842 0.02955 0.04338 0.04437 Eigenvalues --- 0.05051 0.05380 0.05481 0.05562 0.05760 Eigenvalues --- 0.05888 0.06842 0.07907 0.09660 0.12732 Eigenvalues --- 0.15727 0.15949 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16044 0.16542 0.17876 Eigenvalues --- 0.18308 0.19049 0.20429 0.21971 0.22149 Eigenvalues --- 0.22350 0.22783 0.22836 0.23469 0.23697 Eigenvalues --- 0.23763 0.24012 0.24525 0.24861 0.24995 Eigenvalues --- 0.24999 0.25000 0.25005 0.25130 0.25325 Eigenvalues --- 0.26617 0.26849 0.28232 0.28689 0.29015 Eigenvalues --- 0.29653 0.31502 0.32256 0.34293 0.34351 Eigenvalues --- 0.34505 0.34640 0.34853 0.34884 0.35211 Eigenvalues --- 0.35264 0.35358 0.35388 0.35438 0.35466 Eigenvalues --- 0.35554 0.35690 0.35810 0.35822 0.35949 Eigenvalues --- 0.36930 0.37806 0.40581 0.41134 0.41863 Eigenvalues --- 0.42407 0.42624 0.43183 0.44761 0.45354 Eigenvalues --- 0.45894 0.46079 0.46216 0.46396 0.46534 Eigenvalues --- 0.47206 0.47518 0.47940 0.49228 0.50544 Eigenvalues --- 0.51420 0.52637 0.52857 0.54051 0.58371 Eigenvalues --- 0.61795 0.63690 1.25310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.20419044D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86166 0.14319 -0.00754 -0.01523 0.01792 Iteration 1 RMS(Cart)= 0.00355888 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000836 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31204 0.00003 -0.00004 0.00012 0.00008 3.31212 R2 3.26284 0.00000 -0.00009 0.00033 0.00025 3.26308 R3 2.57715 0.00005 -0.00008 0.00039 0.00031 2.57746 R4 2.55758 -0.00019 0.00019 -0.00090 -0.00072 2.55687 R5 2.67280 -0.00028 0.00019 -0.00113 -0.00095 2.67185 R6 1.84961 -0.00021 -0.00006 0.00001 -0.00005 1.84956 R7 2.57361 0.00006 -0.00002 0.00011 0.00008 2.57369 R8 2.55215 0.00008 -0.00008 0.00044 0.00036 2.55251 R9 2.74901 -0.00001 0.00023 -0.00083 -0.00060 2.74842 R10 2.50399 0.00000 0.00001 -0.00001 -0.00001 2.50399 R11 2.57683 0.00003 0.00004 -0.00013 -0.00009 2.57674 R12 2.50586 -0.00002 0.00012 -0.00050 -0.00038 2.50548 R13 2.46807 0.00005 0.00003 -0.00003 0.00001 2.46808 R14 2.61986 0.00005 0.00003 -0.00007 -0.00003 2.61983 R15 2.20018 0.00004 0.00004 -0.00015 -0.00010 2.20007 R16 2.04401 -0.00001 -0.00003 0.00009 0.00005 2.04407 R17 2.04195 -0.00004 -0.00007 0.00016 0.00009 2.04205 R18 2.95334 0.00006 0.00006 -0.00006 0.00001 2.95335 R19 2.06071 -0.00009 -0.00009 0.00016 0.00006 2.06077 R20 2.06012 -0.00006 -0.00008 0.00018 0.00010 2.06022 R21 2.97823 0.00007 0.00000 0.00024 0.00024 2.97847 R22 2.89477 0.00004 0.00002 0.00001 0.00003 2.89480 R23 2.91608 -0.00002 -0.00002 0.00001 -0.00001 2.91607 R24 2.85521 0.00005 0.00000 0.00011 0.00011 2.85532 R25 2.06469 -0.00009 -0.00007 0.00011 0.00004 2.06473 R26 2.06413 -0.00005 -0.00004 0.00003 0.00000 2.06413 R27 2.06568 -0.00008 -0.00008 0.00015 0.00007 2.06575 R28 2.06417 0.00000 -0.00006 0.00025 0.00018 2.06436 R29 2.59500 -0.00003 0.00000 -0.00003 -0.00003 2.59497 R30 2.04061 -0.00002 -0.00003 0.00009 0.00005 2.04067 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78475 R32 2.70606 -0.00008 -0.00007 0.00012 0.00006 2.70611 R33 2.65841 0.00007 0.00005 -0.00009 -0.00004 2.65838 R34 2.65692 0.00013 0.00006 -0.00001 0.00005 2.65697 R35 2.62274 -0.00013 -0.00001 -0.00015 -0.00015 2.62258 R36 2.04939 -0.00004 -0.00006 0.00016 0.00010 2.04949 R37 2.65735 0.00012 0.00004 0.00003 0.00007 2.65742 R38 2.04899 -0.00001 -0.00005 0.00015 0.00011 2.04910 R39 2.65543 0.00006 0.00004 -0.00006 -0.00002 2.65541 R40 2.62491 -0.00012 -0.00001 -0.00012 -0.00013 2.62478 R41 2.04922 0.00001 -0.00004 0.00016 0.00012 2.04934 R42 2.04730 -0.00003 -0.00004 0.00007 0.00004 2.04733 R43 2.64489 -0.00004 0.00000 -0.00009 -0.00008 2.64481 R44 2.64441 0.00007 0.00002 0.00006 0.00008 2.64448 R45 2.62487 0.00004 -0.00004 0.00019 0.00016 2.62502 R46 2.04410 0.00000 -0.00001 0.00005 0.00004 2.04414 R47 2.62415 0.00005 -0.00002 0.00012 0.00011 2.62426 R48 2.63540 -0.00008 -0.00002 -0.00003 -0.00005 2.63535 R49 2.04803 -0.00002 -0.00003 0.00008 0.00005 2.04808 R50 2.62313 -0.00003 0.00002 -0.00011 -0.00009 2.62304 R51 2.04852 -0.00003 -0.00004 0.00010 0.00006 2.04858 A1 1.55906 0.00008 0.00000 0.00021 0.00020 1.55926 A2 1.86133 -0.00024 -0.00006 -0.00078 -0.00084 1.86049 A3 1.90966 -0.00009 0.00009 -0.00050 -0.00040 1.90926 A4 2.11258 0.00006 -0.00005 0.00040 0.00035 2.11293 A5 2.26074 0.00002 -0.00004 0.00013 0.00008 2.26082 A6 1.78716 0.00013 -0.00011 0.00065 0.00054 1.78770 A7 1.78618 0.00012 -0.00014 0.00070 0.00057 1.78674 A8 1.96507 -0.00004 -0.00005 0.00011 0.00006 1.96513 A9 2.01115 -0.00014 0.00013 -0.00075 -0.00062 2.01054 A10 2.12172 0.00006 -0.00009 0.00040 0.00031 2.12203 A11 2.15029 0.00008 -0.00005 0.00035 0.00030 2.15059 A12 1.93062 -0.00002 0.00002 -0.00011 -0.00009 1.93054 A13 2.14625 -0.00002 -0.00002 -0.00001 -0.00002 2.14623 A14 2.20624 0.00005 -0.00001 0.00013 0.00012 2.20636 A15 1.97751 -0.00010 0.00009 -0.00041 -0.00033 1.97719 A16 1.89248 0.00008 0.00007 0.00020 0.00027 1.89275 A17 1.85731 0.00004 -0.00011 0.00049 0.00038 1.85768 A18 1.92609 0.00001 0.00016 -0.00048 -0.00033 1.92576 A19 1.91173 0.00002 -0.00017 0.00042 0.00025 1.91198 A20 1.89604 -0.00004 -0.00005 -0.00017 -0.00022 1.89583 A21 1.91570 0.00004 -0.00021 0.00079 0.00058 1.91627 A22 1.92418 -0.00010 0.00001 -0.00074 -0.00074 1.92345 A23 1.87064 -0.00003 0.00004 -0.00078 -0.00074 1.86990 A24 1.90570 0.00007 -0.00002 0.00077 0.00075 1.90644 A25 1.91850 -0.00001 0.00020 -0.00010 0.00009 1.91860 A26 1.92896 0.00003 0.00000 0.00005 0.00004 1.92900 A27 1.95093 -0.00010 0.00007 -0.00075 -0.00068 1.95024 A28 1.93499 -0.00008 -0.00010 -0.00001 -0.00011 1.93488 A29 1.88023 0.00009 0.00004 0.00029 0.00032 1.88055 A30 1.90962 0.00015 0.00007 0.00021 0.00028 1.90991 A31 1.89777 -0.00003 -0.00001 -0.00010 -0.00011 1.89767 A32 1.88871 -0.00002 -0.00007 0.00040 0.00033 1.88903 A33 1.92676 -0.00003 0.00008 -0.00044 -0.00036 1.92641 A34 1.92373 0.00000 -0.00008 0.00027 0.00019 1.92392 A35 1.93224 0.00002 -0.00001 0.00015 0.00014 1.93238 A36 1.89549 0.00002 -0.00001 0.00008 0.00007 1.89556 A37 1.89633 0.00000 0.00006 -0.00022 -0.00016 1.89617 A38 1.88834 -0.00001 -0.00004 0.00016 0.00011 1.88845 A39 1.98032 -0.00005 0.00003 -0.00022 -0.00019 1.98013 A40 2.13994 0.00012 -0.00001 0.00056 0.00055 2.14049 A41 2.16250 -0.00007 -0.00001 -0.00026 -0.00027 2.16223 A42 1.93165 -0.00009 0.00003 -0.00038 -0.00035 1.93130 A43 2.10345 0.00005 -0.00007 0.00046 0.00038 2.10383 A44 2.24781 0.00004 0.00005 -0.00003 0.00002 2.24784 A45 1.98861 0.00010 -0.00001 0.00027 0.00026 1.98886 A46 2.08821 -0.00006 0.00004 -0.00030 -0.00026 2.08795 A47 2.20630 -0.00004 -0.00004 0.00002 -0.00002 2.20629 A48 2.11519 0.00000 -0.00006 0.00021 0.00015 2.11534 A49 2.09655 -0.00005 0.00003 -0.00024 -0.00021 2.09634 A50 2.07145 0.00005 0.00004 0.00002 0.00006 2.07151 A51 2.11046 -0.00003 -0.00002 -0.00001 -0.00003 2.11043 A52 2.09784 0.00004 0.00005 -0.00003 0.00002 2.09786 A53 2.07475 -0.00001 -0.00003 0.00004 0.00001 2.07475 A54 2.09187 -0.00004 -0.00006 0.00014 0.00007 2.09195 A55 2.09837 -0.00002 -0.00005 0.00011 0.00006 2.09842 A56 2.09291 0.00005 0.00012 -0.00024 -0.00013 2.09278 A57 2.09569 -0.00006 -0.00005 0.00001 -0.00003 2.09565 A58 2.09709 -0.00002 -0.00008 0.00026 0.00017 2.09726 A59 2.09040 0.00008 0.00013 -0.00027 -0.00014 2.09027 A60 2.09203 -0.00004 -0.00010 0.00026 0.00016 2.09219 A61 2.09275 0.00005 0.00012 -0.00028 -0.00016 2.09259 A62 2.09840 0.00000 -0.00002 0.00002 0.00000 2.09840 A63 2.11011 -0.00002 0.00002 -0.00014 -0.00012 2.10999 A64 2.08350 0.00003 0.00005 -0.00009 -0.00004 2.08346 A65 2.08954 -0.00001 -0.00008 0.00024 0.00016 2.08970 A66 2.10489 -0.00008 -0.00004 -0.00016 -0.00020 2.10469 A67 2.13936 0.00011 0.00008 0.00010 0.00018 2.13954 A68 2.03886 -0.00003 -0.00004 0.00007 0.00003 2.03889 A69 2.09396 0.00002 -0.00001 0.00010 0.00009 2.09405 A70 2.09066 -0.00003 0.00005 -0.00030 -0.00025 2.09041 A71 2.09856 0.00001 -0.00004 0.00020 0.00016 2.09872 A72 2.06779 0.00003 -0.00008 0.00035 0.00027 2.06807 A73 2.07490 0.00002 0.00002 -0.00002 0.00000 2.07490 A74 2.14049 -0.00004 0.00006 -0.00034 -0.00027 2.14022 A75 2.06023 0.00004 -0.00004 0.00027 0.00022 2.06046 A76 2.10223 -0.00003 0.00009 -0.00045 -0.00036 2.10187 A77 2.12072 -0.00001 -0.00005 0.00019 0.00014 2.12086 A78 2.08097 -0.00001 0.00001 -0.00008 -0.00007 2.08090 A79 2.12033 0.00001 -0.00006 0.00024 0.00018 2.12051 A80 2.08188 0.00001 0.00005 -0.00016 -0.00011 2.08178 A81 2.08061 0.00005 0.00000 0.00018 0.00018 2.08079 A82 2.05072 -0.00008 -0.00002 -0.00016 -0.00018 2.05054 A83 2.15185 0.00003 0.00002 -0.00002 0.00000 2.15185 A84 3.14000 0.00012 0.00001 0.00521 0.00522 3.14522 A85 3.14543 -0.00023 -0.00082 -0.00797 -0.00879 3.13664 D1 0.00364 -0.00012 -0.00077 -0.00358 -0.00435 -0.00071 D2 3.11477 -0.00006 -0.00049 -0.00047 -0.00096 3.11381 D3 0.00351 0.00013 0.00074 0.00372 0.00446 0.00797 D4 -3.11531 0.00005 0.00025 0.00180 0.00205 -3.11326 D5 1.27374 0.00004 0.00132 -0.00333 -0.00201 1.27173 D6 -0.82616 -0.00001 0.00147 -0.00432 -0.00284 -0.82901 D7 -2.92650 0.00003 0.00145 -0.00347 -0.00202 -2.92852 D8 0.00078 -0.00001 0.00005 -0.00054 -0.00048 0.00030 D9 3.12244 0.00001 -0.00006 0.00087 0.00081 3.12325 D10 -0.00152 0.00001 0.00000 0.00043 0.00043 -0.00109 D11 -3.13124 -0.00001 0.00031 -0.00123 -0.00092 -3.13216 D12 -3.12097 -0.00001 0.00012 -0.00114 -0.00101 -3.12198 D13 0.03251 -0.00003 0.00043 -0.00279 -0.00237 0.03014 D14 -1.54375 0.00001 0.00045 0.00029 0.00073 -1.54302 D15 2.59489 0.00002 0.00014 0.00104 0.00117 2.59607 D16 0.55810 0.00001 0.00021 0.00088 0.00110 0.55919 D17 1.57346 0.00003 0.00031 0.00200 0.00231 1.57578 D18 -0.57108 0.00004 0.00000 0.00275 0.00276 -0.56832 D19 -2.60788 0.00003 0.00008 0.00260 0.00268 -2.60520 D20 0.00019 0.00000 -0.00009 0.00049 0.00040 0.00059 D21 3.13415 0.00000 0.00002 0.00000 0.00002 3.13417 D22 -0.00106 0.00000 0.00010 -0.00025 -0.00016 -0.00122 D23 -3.13489 0.00001 -0.00002 0.00025 0.00023 -3.13466 D24 0.00151 -0.00001 -0.00006 -0.00012 -0.00017 0.00134 D25 3.13072 0.00001 -0.00037 0.00161 0.00124 3.13196 D26 -0.00977 0.00008 0.00059 0.00240 0.00299 -0.00679 D27 -3.12045 0.00002 0.00030 -0.00077 -0.00046 -3.12091 D28 0.01272 0.00002 0.00000 0.00056 0.00057 0.01329 D29 -3.14019 -0.00001 -0.00015 -0.00092 -0.00107 -3.14125 D30 0.93758 0.00001 -0.00080 0.00384 0.00304 0.94062 D31 3.04867 -0.00005 -0.00093 0.00390 0.00297 3.05164 D32 -1.11577 0.00003 -0.00083 0.00438 0.00355 -1.11222 D33 3.06343 0.00004 -0.00053 0.00345 0.00292 3.06636 D34 -1.10866 -0.00001 -0.00067 0.00351 0.00284 -1.10581 D35 1.01009 0.00006 -0.00056 0.00399 0.00343 1.01352 D36 -1.13309 0.00001 -0.00060 0.00320 0.00261 -1.13048 D37 0.97800 -0.00005 -0.00073 0.00326 0.00253 0.98053 D38 3.09674 0.00002 -0.00063 0.00375 0.00312 3.09986 D39 -1.06405 0.00000 -0.00075 0.00290 0.00216 -1.06190 D40 1.07169 0.00007 -0.00068 0.00264 0.00196 1.07365 D41 3.13526 0.00005 -0.00080 0.00328 0.00248 3.13774 D42 3.11322 -0.00003 -0.00048 0.00190 0.00143 3.11465 D43 -1.03422 0.00004 -0.00041 0.00164 0.00123 -1.03299 D44 1.02935 0.00002 -0.00053 0.00228 0.00175 1.03110 D45 1.00083 -0.00008 -0.00070 0.00151 0.00080 1.00163 D46 3.13657 -0.00002 -0.00063 0.00124 0.00061 3.13718 D47 -1.08304 -0.00004 -0.00075 0.00188 0.00113 -1.08191 D48 -0.00675 -0.00006 -0.00136 -0.00135 -0.00271 -0.00945 D49 -3.13523 -0.00008 -0.00173 -0.00173 -0.00346 -3.13869 D50 2.07439 -0.00003 -0.00148 -0.00092 -0.00240 2.07199 D51 -1.05410 -0.00006 -0.00186 -0.00130 -0.00315 -1.05725 D52 -2.10404 0.00007 -0.00139 0.00000 -0.00138 -2.10542 D53 1.05066 0.00004 -0.00176 -0.00038 -0.00213 1.04853 D54 1.00920 -0.00003 0.00015 0.00089 0.00104 1.01024 D55 3.10321 -0.00003 0.00014 0.00088 0.00102 3.10424 D56 -1.09136 -0.00003 0.00003 0.00135 0.00138 -1.08998 D57 -1.14099 0.00004 0.00018 0.00127 0.00145 -1.13954 D58 0.95302 0.00004 0.00017 0.00126 0.00143 0.95446 D59 3.04164 0.00004 0.00006 0.00173 0.00179 3.04342 D60 3.08269 0.00000 0.00023 0.00072 0.00096 3.08364 D61 -1.10649 0.00000 0.00022 0.00072 0.00094 -1.10554 D62 0.98213 0.00000 0.00011 0.00118 0.00130 0.98342 D63 2.36518 0.00001 0.00081 -0.00565 -0.00485 2.36033 D64 -0.81009 0.00008 0.00112 -0.00222 -0.00110 -0.81118 D65 -1.75841 -0.00007 0.00088 -0.00647 -0.00559 -1.76400 D66 1.34951 0.00000 0.00119 -0.00303 -0.00184 1.34767 D67 0.30676 -0.00004 0.00086 -0.00623 -0.00537 0.30139 D68 -2.86850 0.00003 0.00117 -0.00280 -0.00162 -2.87013 D69 -0.00970 -0.00011 -0.00058 -0.00325 -0.00383 -0.01354 D70 -3.13908 -0.00008 -0.00043 -0.00164 -0.00207 -3.14115 D71 3.10672 -0.00002 -0.00005 -0.00112 -0.00117 3.10555 D72 -0.02265 0.00001 0.00011 0.00048 0.00059 -0.02205 D73 2.87779 0.00003 -0.00002 0.00203 0.00201 2.87980 D74 -0.26545 0.00003 0.00001 0.00177 0.00178 -0.26367 D75 -0.27666 -0.00001 -0.00018 0.00034 0.00016 -0.27649 D76 2.86329 -0.00001 -0.00016 0.00009 -0.00007 2.86322 D77 3.13052 0.00000 0.00008 -0.00031 -0.00024 3.13028 D78 -0.02884 0.00000 0.00014 -0.00048 -0.00034 -0.02919 D79 -0.00945 0.00000 0.00005 -0.00006 0.00000 -0.00946 D80 3.11437 0.00001 0.00012 -0.00023 -0.00011 3.11426 D81 -3.13358 0.00000 -0.00007 0.00033 0.00026 -3.13332 D82 -0.00063 0.00000 -0.00016 0.00061 0.00044 -0.00019 D83 0.00641 0.00000 -0.00005 0.00008 0.00003 0.00644 D84 3.13935 0.00000 -0.00014 0.00036 0.00021 3.13957 D85 0.00618 -0.00001 -0.00001 -0.00018 -0.00020 0.00598 D86 3.13857 0.00000 0.00001 0.00003 0.00004 3.13861 D87 -3.11787 -0.00001 -0.00008 -0.00001 -0.00009 -3.11797 D88 0.01452 0.00000 -0.00005 0.00020 0.00014 0.01466 D89 3.13836 0.00002 -0.00004 0.00075 0.00072 3.13908 D90 0.00026 0.00001 -0.00003 0.00040 0.00037 0.00063 D91 0.00594 0.00001 -0.00006 0.00054 0.00048 0.00642 D92 -3.13216 0.00000 -0.00006 0.00019 0.00013 -3.13203 D93 -3.14136 -0.00002 0.00004 -0.00073 -0.00069 3.14114 D94 0.00364 -0.00001 0.00009 -0.00062 -0.00054 0.00311 D95 -0.00325 -0.00001 0.00003 -0.00038 -0.00035 -0.00360 D96 -3.14144 0.00000 0.00008 -0.00027 -0.00019 3.14155 D97 -0.00014 0.00000 0.00001 0.00014 0.00015 0.00000 D98 -3.13306 0.00001 0.00010 -0.00014 -0.00004 -3.13310 D99 3.13803 0.00000 -0.00004 0.00003 -0.00001 3.13802 D100 0.00511 0.00000 0.00005 -0.00024 -0.00019 0.00492 D101 -3.12957 -0.00001 -0.00009 -0.00035 -0.00044 -3.13000 D102 0.01267 -0.00001 0.00000 -0.00093 -0.00093 0.01174 D103 -0.00035 0.00002 0.00027 0.00001 0.00027 -0.00007 D104 -3.14130 0.00001 0.00036 -0.00057 -0.00021 -3.14152 D105 -0.00971 0.00001 0.00007 0.00017 0.00025 -0.00946 D106 3.13033 0.00000 0.00012 0.00014 0.00026 3.13059 D107 -3.13866 -0.00002 -0.00029 -0.00019 -0.00048 -3.13914 D108 0.00138 -0.00002 -0.00024 -0.00022 -0.00046 0.00092 D109 3.14093 -0.00001 -0.00011 0.00008 -0.00003 3.14090 D110 -0.00089 0.00000 -0.00014 0.00030 0.00016 -0.00073 D111 -0.00130 0.00000 -0.00020 0.00066 0.00046 -0.00085 D112 3.14006 0.00000 -0.00022 0.00088 0.00065 3.14071 D113 -3.14070 -0.00001 -0.00007 -0.00016 -0.00023 -3.14093 D114 0.00056 0.00000 0.00003 0.00001 0.00004 0.00060 D115 0.00112 -0.00001 -0.00004 -0.00038 -0.00042 0.00070 D116 -3.14080 0.00000 0.00005 -0.00021 -0.00016 -3.14096 D117 -0.00011 0.00001 0.00008 0.00016 0.00024 0.00013 D118 -3.14110 0.00001 0.00009 0.00025 0.00034 -3.14076 D119 -3.14137 0.00000 -0.00002 -0.00001 -0.00003 -3.14140 D120 0.00083 0.00000 -0.00001 0.00008 0.00007 0.00090 D121 3.13890 0.00001 0.00011 0.00011 0.00022 3.13912 D122 -0.00116 0.00001 0.00007 0.00014 0.00021 -0.00096 D123 -0.00328 0.00000 0.00010 0.00002 0.00012 -0.00316 D124 3.13984 0.00001 0.00006 0.00005 0.00011 3.13995 Item Value Threshold Converged? Maximum Force 0.000281 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.020176 0.000006 NO RMS Displacement 0.003561 0.000004 NO Predicted change in Energy=-4.325163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979138 7.976495 6.707032 2 9 0 -1.993754 10.822536 2.784808 3 9 0 2.388591 9.342495 -0.082537 4 8 0 1.103639 8.428019 4.469258 5 7 0 1.120498 11.244952 5.078339 6 7 0 2.160308 10.972305 5.914603 7 7 0 2.667708 12.721496 4.559526 8 7 0 -0.490946 7.370020 6.504706 9 7 0 3.763269 4.170714 12.005693 10 6 0 3.056248 11.882564 5.561779 11 6 0 1.446021 12.286960 4.282901 12 6 0 -0.096681 10.449510 5.110317 13 6 0 -0.043065 9.200206 4.172846 14 6 0 -1.347239 8.339627 4.379620 15 6 0 -1.372225 7.107505 3.450930 16 6 0 -1.472185 7.888753 5.816331 17 6 0 -2.192331 7.264349 8.069181 18 6 0 -0.871010 7.015680 7.789994 19 6 0 2.975197 4.651426 11.296265 20 6 0 0.117844 6.415053 8.702675 21 6 0 -0.124675 6.329442 10.085718 22 6 0 0.804938 5.750567 10.938210 23 6 0 2.011429 5.246874 10.420333 24 6 0 2.268887 5.333561 9.041661 25 6 0 1.329615 5.911817 8.197484 26 6 0 0.079174 9.647812 2.712944 27 6 0 1.193605 9.285347 1.947785 28 6 0 1.298091 9.709761 0.629240 29 6 0 0.329596 10.493654 0.016041 30 6 0 -0.786787 10.862860 0.765840 31 6 0 -0.888771 10.438507 2.083494 32 1 0 4.019792 11.947690 6.048976 33 1 0 0.773864 12.692260 3.540175 34 1 0 0.929261 7.985488 5.324653 35 1 0 -2.205416 8.973668 4.144427 36 1 0 -2.743359 7.056188 8.974258 37 1 0 -1.039980 6.732686 10.505056 38 1 0 0.607716 5.692925 12.002903 39 1 0 3.198617 4.945854 8.639976 40 1 0 1.527062 5.970320 7.133833 41 1 0 1.971004 8.674653 2.386879 42 1 0 0.447182 10.804337 -1.015591 43 1 0 -1.576666 11.472996 0.342737 44 1 0 -0.935534 11.091299 4.838924 45 1 0 -0.226281 10.125284 6.143112 46 1 0 -0.492348 6.483592 3.623120 47 1 0 -2.266922 6.508889 3.641047 48 1 0 -1.383206 7.414010 2.402456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945177 0.000000 3 F 8.762233 5.442163 0.000000 4 O 4.677668 4.262033 4.817282 0.000000 5 N 5.490216 3.890666 5.644648 2.882079 0.000000 6 N 6.001394 5.203295 6.218849 3.111103 1.361939 7 N 7.682037 5.337125 5.748418 4.570384 2.200729 8 N 2.569017 5.293008 7.454808 2.793763 4.432423 9 N 9.381888 12.744205 13.219772 9.055171 10.247796 10 C 7.279758 5.859842 6.225434 4.115844 2.094610 11 C 6.636155 4.027515 5.349333 3.878580 1.350728 12 C 4.119934 3.024240 5.862406 2.436832 1.454399 13 C 4.066951 2.892022 4.903212 1.413882 2.520870 14 C 2.865625 3.020967 5.905338 2.454109 3.875416 15 C 3.733566 3.825111 5.623549 2.985072 5.097117 16 C 1.752699 4.250794 7.198306 2.956397 4.304731 17 C 1.726750 6.373752 9.578833 5.017667 5.980398 18 C 2.557377 6.387848 8.832656 4.113542 5.404250 19 C 8.220173 11.628326 12.321825 8.023304 9.250789 20 C 4.001498 7.675018 9.534472 4.790161 6.121196 21 C 4.719774 8.774089 10.899010 6.120245 7.126467 22 C 6.097282 10.001775 11.699007 7.007518 8.039025 23 C 6.793025 10.267947 11.279479 6.808749 8.081311 24 C 6.322765 9.351319 9.966789 5.642724 7.209110 25 C 5.004967 8.028511 9.024950 4.503554 6.181838 26 C 5.300879 2.383730 3.638865 2.371090 3.038143 27 C 6.463382 3.636319 2.356580 2.664757 3.694018 28 C 7.631412 4.089129 1.353035 4.052951 4.709866 29 C 7.877384 3.629351 2.361005 4.969621 5.178498 30 C 6.959545 2.352578 3.621364 4.818450 4.730896 31 C 5.639880 1.363931 4.078484 3.701842 3.695486 32 H 8.073937 6.934226 6.858813 4.836067 3.137177 33 H 6.808264 3.424347 5.191562 4.376723 2.140282 34 H 4.145677 4.800383 5.762710 0.978745 3.274347 35 H 2.856562 2.304708 6.253652 3.369436 4.134324 36 H 2.458225 7.283995 10.657845 6.080817 6.903138 37 H 4.442115 8.788560 11.430807 6.625716 7.380885 38 H 6.791646 10.865258 12.749460 8.030098 8.890305 39 H 7.147427 9.786679 9.801471 5.823168 7.528776 40 H 4.951034 7.406359 8.011853 3.649593 5.675570 41 H 6.607197 4.526705 2.591990 2.269240 3.817559 42 H 8.909280 4.516806 2.603198 6.013435 6.146828 43 H 7.395722 2.561401 4.521411 5.786545 5.454598 44 H 4.167511 2.326253 6.191034 3.374603 2.075620 45 H 3.537447 3.858539 6.797722 2.729686 2.049685 46 H 4.233603 4.667271 5.495911 2.654039 5.233497 47 H 3.472950 4.406282 6.600621 3.966065 5.997559 48 H 4.625231 3.483822 4.911283 3.388847 5.301415 6 7 8 9 10 6 N 0.000000 7 N 2.270101 0.000000 8 N 4.511521 6.511460 0.000000 9 N 9.269978 11.391292 7.654722 0.000000 10 C 1.325053 1.363554 5.816765 10.074549 0.000000 11 C 2.213814 1.325844 5.732762 11.440481 2.095685 12 C 2.452385 3.620379 3.403383 10.093002 3.492625 13 C 3.320980 4.460639 2.997957 10.056712 4.327808 14 C 4.646509 5.945834 2.487844 10.082367 5.774132 15 C 5.786636 7.004780 3.189219 10.401059 6.846039 16 C 4.765811 6.486422 1.306052 8.918632 6.043346 17 C 6.110368 8.106670 2.313754 7.780480 7.427150 18 C 5.325491 7.450825 1.386352 6.880587 6.638890 19 C 8.341453 10.516855 6.508759 1.164229 9.229315 20 C 5.719575 7.964842 2.472581 5.407043 6.956516 21 C 6.646467 8.899132 3.747080 4.843812 7.837184 22 C 7.371580 9.630751 4.894681 3.519542 8.460248 23 C 7.287271 9.521015 5.108989 2.596234 8.290330 24 C 6.448698 8.650444 4.266144 3.517226 7.457812 25 C 5.613388 7.835621 2.882065 4.843198 6.751150 26 C 4.041785 4.422433 4.459914 11.398524 4.687532 27 C 4.417690 4.560844 5.222232 11.572560 4.824513 28 C 5.502045 5.137465 6.572376 12.891153 5.669403 29 C 6.194646 5.574343 7.247975 13.982898 6.333949 30 C 5.933558 5.457116 6.724732 13.849986 6.229747 31 C 4.925365 4.898094 5.396387 12.624450 5.454076 32 H 2.104071 2.155311 6.442788 9.799472 1.081674 33 H 3.243206 2.150948 6.222092 12.378138 3.154643 34 H 3.283990 5.102685 1.946359 8.198804 4.446066 35 H 5.117384 6.161645 3.328965 10.976934 6.177028 36 H 6.981648 8.992509 3.357163 7.736392 8.280964 37 H 7.020575 9.217490 4.087840 5.646840 8.230208 38 H 8.206691 10.442616 5.852339 3.503519 9.262560 39 H 6.695062 8.797303 4.903961 3.499675 7.590357 40 H 5.187232 7.314814 2.535215 5.654576 6.305902 41 H 4.214247 4.645722 4.971897 10.771223 4.642030 42 H 7.140771 6.299855 8.320426 14.985167 7.157625 43 H 6.727657 6.111856 7.482183 14.760176 6.990711 44 H 3.279556 3.964714 4.101269 11.015254 4.133152 45 H 2.542728 4.198003 2.791465 9.259766 3.768418 46 H 5.695263 7.055088 3.014846 9.681282 6.745357 47 H 6.685170 7.986906 3.477956 10.573437 7.803957 48 H 6.128061 7.016571 4.198394 11.367820 7.046847 11 12 13 14 15 11 C 0.000000 12 C 2.537868 0.000000 13 C 3.428928 1.562846 0.000000 14 C 4.836641 2.559183 1.576141 0.000000 15 C 5.954951 3.943295 2.582097 1.543119 0.000000 16 C 5.496504 2.991310 2.542309 1.510973 2.493083 17 C 7.266370 4.826164 4.852660 3.934878 4.693124 18 C 6.742012 4.423962 4.305973 3.689212 4.368882 19 C 10.479839 9.017769 8.974653 8.951327 9.299553 20 C 7.468450 5.406283 5.319992 4.953712 5.502783 21 C 8.463556 6.459903 6.573431 6.172120 6.795747 22 C 9.350324 7.540378 7.641287 7.372259 7.914587 23 C 9.356846 7.727083 7.673387 7.572053 7.967663 24 C 8.465971 6.871994 6.633357 6.621739 6.903684 25 C 7.481975 5.670588 5.375449 5.256985 5.591009 26 C 3.361271 2.533978 1.531864 2.554175 3.017340 27 C 3.811321 3.608563 2.547057 3.641990 3.685909 28 C 4.473598 4.751070 3.823020 4.789612 4.675923 29 C 4.761139 5.112271 4.369315 5.147079 5.114749 30 C 4.402637 4.418324 3.863318 4.442995 4.653507 31 C 3.702084 3.128768 2.571770 3.144469 3.633068 32 H 3.139812 4.480064 5.251223 6.679063 7.697473 33 H 1.080605 2.872826 3.641716 4.914179 5.983574 34 H 4.455890 2.677667 1.935877 2.490172 3.094921 35 H 4.932553 2.749148 2.174371 1.092608 2.158172 36 H 8.180508 5.783560 5.911172 4.970621 5.691204 37 H 8.703182 6.618746 6.868725 6.340161 7.071887 38 H 10.187368 8.404106 8.604320 8.303091 8.891426 39 H 8.714788 7.321728 6.968734 7.094585 7.245104 40 H 6.930679 5.176321 4.654557 4.632592 4.823156 41 H 4.113304 3.852604 2.742692 3.885099 3.842569 42 H 5.591948 6.160231 5.452840 6.197019 6.076728 43 H 5.032303 5.095852 4.710334 5.115375 5.362851 44 H 2.722237 1.090515 2.194629 2.819957 4.241208 45 H 3.306028 1.090221 2.184327 2.748640 4.203335 46 H 6.153996 4.254035 2.807854 2.178990 1.092292 47 H 6.898118 4.732567 3.531506 2.177822 1.093146 48 H 5.940222 4.266370 2.849693 2.183400 1.092411 16 17 18 19 20 16 C 0.000000 17 C 2.446185 0.000000 18 C 2.240316 1.373197 0.000000 19 C 7.764610 6.629086 5.716374 0.000000 20 C 3.609842 2.541560 1.473625 4.242824 0.000000 21 C 4.740770 3.035733 2.509639 3.726979 1.406753 22 C 5.999231 4.416614 3.784253 2.458931 2.431308 23 C 6.349167 5.222042 4.284368 1.432014 2.810811 24 C 5.561239 4.957431 3.775598 2.459150 2.431362 25 C 4.174715 3.774905 2.495458 3.728133 1.406006 26 C 3.889989 6.287281 5.797190 10.345252 6.806549 27 C 4.901281 7.281516 6.598896 10.584959 7.417842 28 C 6.156006 8.574135 7.952324 11.924129 8.799342 29 C 6.608728 9.035573 8.600704 12.975912 9.598824 30 C 5.901062 8.262179 8.009159 12.791570 9.143012 31 C 4.558036 6.899492 6.654338 11.545376 7.811210 32 H 6.833074 8.037747 7.160713 9.047690 7.271684 33 H 5.770555 7.666318 7.279433 11.386739 8.153840 34 H 2.453171 4.218626 3.203031 7.138765 3.812570 35 H 2.123660 4.280845 4.347933 9.832056 5.720286 36 H 3.504504 1.079874 2.215810 6.623932 2.944706 37 H 4.848447 2.746647 2.734995 4.591220 2.165647 38 H 6.886314 5.077776 4.656706 2.681236 3.413642 39 H 6.200807 5.896061 4.644190 2.681879 3.413742 40 H 3.796271 4.047625 2.697049 4.600263 2.155214 41 H 4.922837 7.184070 6.326364 9.827100 6.959114 42 H 7.672012 10.101070 9.676254 13.993962 10.668597 43 H 6.543543 8.819846 8.707885 13.683313 9.916790 44 H 3.391109 5.163297 5.032261 9.922854 6.156740 45 H 2.580917 3.969892 3.577365 8.171143 4.520575 46 H 2.782936 4.823586 4.217742 8.617300 5.116533 47 H 2.695829 4.492733 4.406719 9.462153 5.596069 48 H 3.447875 5.726155 5.426470 10.282382 6.553153 21 22 23 24 25 21 C 0.000000 22 C 1.387810 0.000000 23 C 2.418028 1.406245 0.000000 24 C 2.794811 2.431859 1.405182 0.000000 25 C 2.419669 2.795151 2.418280 1.388973 0.000000 26 C 8.087703 9.130731 9.083266 7.966195 6.752884 27 C 8.757921 9.668167 9.421367 8.191209 7.103374 28 C 10.142770 11.054106 10.783863 9.532177 8.467802 29 C 10.906210 11.917071 11.773129 10.575879 9.430232 30 C 10.385104 11.495487 11.514275 10.411508 9.177216 31 C 9.027948 10.161271 10.240464 9.189525 7.924205 32 H 8.064527 8.523158 8.248831 7.467834 6.948734 33 H 9.172620 10.144900 10.212831 9.308700 8.244622 34 H 5.149855 6.043372 5.885325 4.758514 3.565606 35 H 6.827910 8.099759 8.429577 7.566549 6.188590 36 H 2.936155 4.260535 5.288927 5.300433 4.301404 37 H 1.084543 2.134456 3.394983 3.879133 3.407888 38 H 2.148755 1.084339 2.161920 3.414321 3.879468 39 H 3.879272 3.414548 2.160949 1.084465 2.149896 40 H 3.401592 3.878536 3.399863 2.143729 1.083402 41 H 8.316490 9.112367 8.734282 7.452365 6.465892 42 H 11.982937 12.983141 12.810645 11.592943 10.468820 43 H 11.112611 12.275271 12.377277 11.320434 10.053369 44 H 7.131733 8.291800 8.601978 7.815552 6.575550 45 H 5.473836 6.572254 6.863006 6.130910 4.939085 46 H 6.474884 7.465308 7.348502 6.189312 4.956943 47 H 6.793763 7.953613 8.115152 7.149936 5.835468 48 H 7.860833 8.967391 8.972535 7.857804 6.572543 26 27 28 29 30 26 C 0.000000 27 C 1.399574 0.000000 28 C 2.414832 1.389102 0.000000 29 C 2.837507 2.436833 1.388699 0.000000 30 C 2.453047 2.794190 2.386422 1.394569 0.000000 31 C 1.399400 2.384216 2.725488 2.400379 1.388051 32 H 5.652170 5.647581 6.464481 7.219977 7.224374 33 H 3.230413 3.784039 4.200435 4.177410 3.671412 34 H 3.210451 3.628050 5.015581 5.901852 5.657461 35 H 2.779022 4.059030 5.017263 5.077422 4.122669 36 H 7.340795 8.357042 9.644381 10.075161 9.257270 37 H 8.394491 9.204991 10.576450 11.226756 10.581813 38 H 10.110580 10.693650 12.081878 12.915464 12.447668 39 H 8.183462 8.224152 9.512029 10.648081 10.625272 40 H 5.929974 6.164064 7.506368 8.518065 8.357162 41 H 2.152297 1.081712 2.147919 3.409379 3.875749 42 H 3.921091 3.412636 2.151189 1.083797 2.167857 43 H 3.419208 3.877679 3.384570 2.167874 1.084063 44 H 2.762803 4.019127 4.961770 5.021746 4.082195 45 H 3.476685 4.508030 5.735778 6.163253 5.456485 46 H 3.341758 3.674100 4.751542 5.455933 5.237244 47 H 4.027205 4.748800 5.659140 5.980044 5.423529 48 H 2.687904 3.216921 3.950204 4.255922 3.863779 31 32 33 34 35 31 C 0.000000 32 H 6.488195 0.000000 33 H 3.156846 4.169474 0.000000 34 H 4.452826 5.076915 5.036092 0.000000 35 H 2.850746 7.157188 4.803037 3.492225 0.000000 36 H 7.896975 8.844449 8.582857 5.260357 5.224307 37 H 9.202102 8.523744 9.344310 5.681901 6.843818 38 H 11.097508 9.285128 10.983445 7.068115 8.968424 39 H 9.479632 7.510880 9.586147 5.037927 8.101655 40 H 7.162881 6.566549 7.659384 2.773337 5.646949 41 H 3.373654 5.321772 4.347920 3.192286 4.541021 42 H 3.394544 7.998682 4.942265 6.955359 6.083865 43 H 2.138599 8.006675 4.151531 6.577377 4.592910 44 H 2.832088 5.172319 2.678035 3.655059 2.565013 45 H 4.125227 4.621597 3.790110 2.565907 3.039398 46 H 4.262505 7.490030 6.337013 2.678037 3.067057 47 H 4.446028 8.654562 6.891345 3.902623 2.516408 48 H 3.081198 7.940009 5.814403 3.770057 2.478512 36 37 38 39 40 36 H 0.000000 37 H 2.312898 0.000000 38 H 4.718143 2.457549 0.000000 39 H 6.314454 4.963567 4.310471 0.000000 40 H 4.775224 4.305352 4.962861 2.472265 0.000000 41 H 8.260642 8.873672 10.159585 7.383237 5.481247 42 H 11.136663 12.309156 13.986904 11.624207 9.536612 43 H 9.765886 11.226367 13.196220 11.586678 9.275320 44 H 6.054035 7.149369 9.102014 8.325004 6.128247 45 H 4.875492 5.585552 7.394492 6.692589 4.617301 46 H 5.833489 6.908183 8.488584 6.415349 4.082471 47 H 5.382348 6.976396 8.879751 7.569973 5.184971 48 H 6.720613 8.138436 9.954621 8.123518 5.739322 41 42 43 44 45 41 H 0.000000 42 H 4.293530 0.000000 43 H 4.959356 2.527474 0.000000 44 H 4.505626 6.022425 4.557680 0.000000 45 H 4.587121 7.222306 6.106081 1.771195 0.000000 46 H 3.520958 6.408525 6.068840 4.785975 4.436561 47 H 4.921736 6.892134 5.999805 4.919958 4.847975 48 H 3.583321 5.150503 4.555792 4.433874 4.762561 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774634 1.770397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268666 0.0712703 0.0648183 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2415843806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= -0.005334 0.000790 0.000056 Rot= 1.000000 0.000002 -0.000067 0.000120 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3688. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3301 3037. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3688. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3691 3690. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399028 A.U. after 8 cycles NFock= 8 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 -0.000018218 -0.000168778 -0.000014462 2 9 0.000075567 0.000016448 -0.000005767 3 9 0.000064112 -0.000024896 -0.000022553 4 8 0.000072561 -0.000132927 0.000312884 5 7 0.000220448 0.000083468 0.000001184 6 7 0.000010579 -0.000082040 0.000011421 7 7 0.000067746 0.000094005 -0.000082800 8 7 0.000123060 -0.000061110 -0.000036305 9 7 -0.000063169 -0.000222443 0.000193451 10 6 -0.000051987 -0.000027497 0.000061944 11 6 -0.000068577 0.000049777 -0.000054265 12 6 -0.000120559 0.000044910 0.000026524 13 6 0.000004924 -0.000011199 -0.000026175 14 6 -0.000183800 -0.000038634 -0.000030769 15 6 0.000019453 -0.000038836 -0.000043103 16 6 -0.000047515 0.000231465 0.000034879 17 6 0.000015311 0.000132877 0.000079997 18 6 -0.000071349 -0.000054434 -0.000054097 19 6 0.000176659 0.000399543 -0.000379411 20 6 -0.000055350 -0.000007172 0.000004259 21 6 -0.000084638 0.000055310 0.000116389 22 6 -0.000085459 -0.000005384 0.000115049 23 6 -0.000170231 -0.000120416 0.000117831 24 6 0.000152682 -0.000077266 -0.000105699 25 6 0.000135864 -0.000012859 -0.000032781 26 6 -0.000042048 0.000069572 -0.000004677 27 6 0.000005308 0.000032535 -0.000002303 28 6 -0.000030131 0.000009239 0.000028744 29 6 -0.000074905 0.000037818 0.000014445 30 6 -0.000026249 0.000038591 -0.000056402 31 6 -0.000013782 -0.000048863 -0.000028050 32 1 -0.000041204 -0.000017509 -0.000016966 33 1 0.000025071 -0.000035759 0.000071734 34 1 0.000015574 0.000029493 -0.000180574 35 1 0.000049906 -0.000111161 0.000063970 36 1 0.000014542 0.000035059 -0.000037564 37 1 0.000067556 -0.000042566 -0.000011641 38 1 -0.000033513 0.000013577 -0.000052612 39 1 -0.000041241 0.000006854 -0.000020251 40 1 0.000009109 -0.000029240 0.000057889 41 1 -0.000021303 -0.000012160 -0.000027156 42 1 -0.000014716 -0.000004740 0.000026388 43 1 0.000049664 -0.000024779 0.000007563 44 1 0.000026830 -0.000078967 0.000027265 45 1 -0.000040202 0.000026961 -0.000085061 46 1 -0.000057653 0.000020173 -0.000011126 47 1 0.000072072 0.000077625 -0.000017001 48 1 -0.000016797 -0.000013668 0.000065758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399543 RMS 0.000090249 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 0.000349750 RMS 0.000053928 Search for a local minimum. Step number 8 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.66D-07 DEPred=-4.33D-06 R= 8.46D-02 Trust test= 8.46D-02 RLast= 2.25D-02 DXMaxT set to 2.12D-01 ITU= -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00230 0.00244 0.00393 0.00677 0.00887 Eigenvalues --- 0.00942 0.01088 0.01144 0.01503 0.01509 Eigenvalues --- 0.01646 0.01723 0.01738 0.01885 0.02004 Eigenvalues --- 0.02021 0.02057 0.02085 0.02092 0.02119 Eigenvalues --- 0.02129 0.02129 0.02147 0.02152 0.02161 Eigenvalues --- 0.02164 0.02171 0.02188 0.02194 0.02205 Eigenvalues --- 0.02218 0.02226 0.02299 0.02385 0.02440 Eigenvalues --- 0.02505 0.02925 0.04297 0.04443 0.04588 Eigenvalues --- 0.05035 0.05400 0.05522 0.05570 0.05879 Eigenvalues --- 0.06360 0.07035 0.07885 0.09646 0.12723 Eigenvalues --- 0.15648 0.15969 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16019 0.16075 0.16505 0.17842 Eigenvalues --- 0.18386 0.19071 0.20525 0.21962 0.22049 Eigenvalues --- 0.22347 0.22718 0.22918 0.23345 0.23676 Eigenvalues --- 0.23825 0.24260 0.24566 0.24806 0.24995 Eigenvalues --- 0.24999 0.25005 0.25047 0.25131 0.25558 Eigenvalues --- 0.26584 0.26662 0.28240 0.28675 0.29014 Eigenvalues --- 0.29684 0.31770 0.32154 0.34249 0.34350 Eigenvalues --- 0.34502 0.34640 0.34789 0.34980 0.35079 Eigenvalues --- 0.35354 0.35375 0.35392 0.35451 0.35464 Eigenvalues --- 0.35611 0.35654 0.35791 0.35927 0.36170 Eigenvalues --- 0.36432 0.38100 0.40685 0.41142 0.41863 Eigenvalues --- 0.42322 0.42468 0.43419 0.44767 0.45395 Eigenvalues --- 0.45832 0.46081 0.46250 0.46399 0.46538 Eigenvalues --- 0.47241 0.47524 0.47938 0.49151 0.50624 Eigenvalues --- 0.51188 0.52674 0.53085 0.53977 0.58302 Eigenvalues --- 0.61492 0.63758 1.25586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.89629837D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51146 0.46234 0.03383 -0.00272 -0.00491 Iteration 1 RMS(Cart)= 0.00185350 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31212 -0.00001 -0.00006 -0.00013 -0.00020 3.31193 R2 3.26308 -0.00005 -0.00013 0.00010 -0.00003 3.26306 R3 2.57746 -0.00006 -0.00016 0.00016 -0.00001 2.57745 R4 2.55687 0.00007 0.00039 -0.00038 0.00001 2.55688 R5 2.67185 0.00016 0.00050 -0.00049 0.00001 2.67186 R6 1.84956 -0.00017 0.00003 -0.00012 -0.00009 1.84947 R7 2.57369 -0.00004 -0.00005 -0.00001 -0.00007 2.57363 R8 2.55251 0.00002 -0.00018 0.00024 0.00005 2.55256 R9 2.74842 0.00016 0.00033 -0.00017 0.00016 2.74858 R10 2.50399 -0.00001 0.00000 0.00001 0.00002 2.50401 R11 2.57674 0.00009 0.00005 -0.00001 0.00004 2.57678 R12 2.50548 0.00003 0.00020 -0.00021 -0.00001 2.50547 R13 2.46808 0.00008 0.00000 0.00013 0.00014 2.46822 R14 2.61983 0.00003 0.00002 -0.00001 0.00001 2.61983 R15 2.20007 0.00017 0.00006 -0.00001 0.00004 2.20012 R16 2.04407 -0.00005 -0.00003 -0.00002 -0.00005 2.04402 R17 2.04205 -0.00008 -0.00005 -0.00003 -0.00008 2.04196 R18 2.95335 0.00003 0.00000 0.00001 0.00001 2.95336 R19 2.06077 -0.00007 -0.00004 -0.00006 -0.00010 2.06068 R20 2.06022 -0.00008 -0.00006 -0.00003 -0.00009 2.06013 R21 2.97847 0.00009 -0.00013 0.00034 0.00021 2.97868 R22 2.89480 0.00009 -0.00001 0.00014 0.00013 2.89493 R23 2.91607 -0.00003 0.00000 -0.00004 -0.00003 2.91604 R24 2.85532 -0.00004 -0.00007 0.00002 -0.00005 2.85527 R25 2.06473 -0.00012 -0.00003 -0.00013 -0.00016 2.06457 R26 2.06413 -0.00006 0.00000 -0.00007 -0.00007 2.06406 R27 2.06575 -0.00011 -0.00004 -0.00009 -0.00013 2.06561 R28 2.06436 -0.00007 -0.00010 0.00004 -0.00006 2.06430 R29 2.59497 0.00000 0.00002 -0.00002 0.00000 2.59497 R30 2.04067 -0.00005 -0.00003 -0.00002 -0.00005 2.04062 R31 2.78475 0.00002 0.00000 0.00003 0.00003 2.78478 R32 2.70611 -0.00011 -0.00003 -0.00008 -0.00011 2.70601 R33 2.65838 0.00008 0.00002 0.00005 0.00007 2.65845 R34 2.65697 0.00014 -0.00002 0.00017 0.00015 2.65712 R35 2.62258 -0.00005 0.00008 -0.00016 -0.00008 2.62250 R36 2.04949 -0.00008 -0.00005 -0.00003 -0.00009 2.04940 R37 2.65742 0.00011 -0.00003 0.00015 0.00012 2.65753 R38 2.04910 -0.00005 -0.00006 0.00002 -0.00004 2.04906 R39 2.65541 0.00006 0.00001 0.00004 0.00006 2.65547 R40 2.62478 -0.00007 0.00007 -0.00015 -0.00009 2.62469 R41 2.04934 -0.00003 -0.00007 0.00005 -0.00002 2.04932 R42 2.04733 -0.00006 -0.00002 -0.00004 -0.00006 2.04727 R43 2.64481 0.00000 0.00004 -0.00007 -0.00003 2.64478 R44 2.64448 -0.00001 -0.00003 0.00007 0.00004 2.64452 R45 2.62502 0.00000 -0.00008 0.00010 0.00002 2.62504 R46 2.04414 -0.00002 -0.00002 0.00001 -0.00001 2.04412 R47 2.62426 0.00004 -0.00006 0.00008 0.00002 2.62428 R48 2.63535 -0.00007 0.00002 -0.00009 -0.00007 2.63529 R49 2.04808 -0.00003 -0.00003 -0.00001 -0.00004 2.04804 R50 2.62304 0.00001 0.00005 -0.00007 -0.00002 2.62302 R51 2.04858 -0.00005 -0.00003 -0.00003 -0.00006 2.04852 A1 1.55926 0.00000 -0.00011 0.00018 0.00007 1.55934 A2 1.86049 0.00002 0.00043 -0.00063 -0.00020 1.86029 A3 1.90926 0.00005 0.00023 -0.00017 0.00005 1.90931 A4 2.11293 -0.00005 -0.00018 0.00038 0.00020 2.11313 A5 2.26082 -0.00001 -0.00006 -0.00017 -0.00024 2.26059 A6 1.78770 -0.00005 -0.00031 0.00024 -0.00007 1.78763 A7 1.78674 -0.00007 -0.00032 0.00026 -0.00007 1.78668 A8 1.96513 -0.00007 -0.00004 -0.00007 -0.00011 1.96502 A9 2.01054 0.00007 0.00036 -0.00027 0.00008 2.01062 A10 2.12203 -0.00005 -0.00018 0.00009 -0.00010 2.12193 A11 2.15059 -0.00002 -0.00017 0.00019 0.00002 2.15060 A12 1.93054 0.00000 0.00005 -0.00005 0.00000 1.93054 A13 2.14623 -0.00003 0.00002 -0.00006 -0.00004 2.14619 A14 2.20636 0.00003 -0.00008 0.00012 0.00004 2.20640 A15 1.97719 0.00004 0.00020 -0.00003 0.00017 1.97736 A16 1.89275 0.00002 -0.00013 0.00024 0.00010 1.89285 A17 1.85768 0.00001 -0.00022 0.00038 0.00017 1.85785 A18 1.92576 -0.00002 0.00019 -0.00020 -0.00001 1.92575 A19 1.91198 -0.00003 -0.00017 -0.00008 -0.00025 1.91173 A20 1.89583 -0.00001 0.00011 -0.00031 -0.00020 1.89563 A21 1.91627 0.00000 -0.00034 0.00026 -0.00008 1.91619 A22 1.92345 -0.00006 0.00036 -0.00067 -0.00031 1.92314 A23 1.86990 0.00007 0.00037 -0.00023 0.00014 1.87004 A24 1.90644 0.00002 -0.00038 0.00048 0.00010 1.90655 A25 1.91860 -0.00006 0.00001 0.00008 0.00009 1.91869 A26 1.92900 0.00003 -0.00002 0.00008 0.00006 1.92906 A27 1.95024 -0.00001 0.00035 -0.00050 -0.00014 1.95010 A28 1.93488 -0.00010 0.00002 -0.00039 -0.00037 1.93451 A29 1.88055 0.00007 -0.00015 0.00052 0.00037 1.88092 A30 1.90991 0.00009 -0.00014 0.00033 0.00019 1.91009 A31 1.89767 -0.00004 0.00006 -0.00010 -0.00004 1.89763 A32 1.88903 -0.00002 -0.00016 0.00017 0.00001 1.88904 A33 1.92641 0.00003 0.00019 -0.00013 0.00006 1.92647 A34 1.92392 -0.00003 -0.00011 0.00001 -0.00009 1.92383 A35 1.93238 -0.00001 -0.00007 0.00010 0.00003 1.93241 A36 1.89556 0.00000 -0.00004 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0.00003 0.00003 2.07493 A74 2.14022 0.00000 0.00015 -0.00016 -0.00001 2.14021 A75 2.06046 0.00001 -0.00012 0.00014 0.00003 2.06048 A76 2.10187 0.00001 0.00019 -0.00019 0.00000 2.10187 A77 2.12086 -0.00001 -0.00007 0.00005 -0.00003 2.12083 A78 2.08090 -0.00002 0.00004 -0.00009 -0.00005 2.08085 A79 2.12051 -0.00001 -0.00010 0.00008 -0.00002 2.12049 A80 2.08178 0.00003 0.00006 0.00001 0.00007 2.08185 A81 2.08079 -0.00004 -0.00008 0.00006 -0.00002 2.08077 A82 2.05054 -0.00001 0.00008 -0.00014 -0.00006 2.05048 A83 2.15185 0.00005 0.00000 0.00008 0.00008 2.15193 A84 3.14522 -0.00033 -0.00252 -0.00477 -0.00729 3.13793 A85 3.13664 0.00035 0.00410 0.00217 0.00626 3.14291 D1 -0.00071 0.00008 0.00193 -0.00139 0.00053 -0.00017 D2 3.11381 0.00005 0.00037 0.00020 0.00057 3.11438 D3 0.00797 -0.00009 -0.00200 0.00140 -0.00060 0.00737 D4 -3.11326 -0.00003 -0.00093 0.00075 -0.00018 -3.11344 D5 1.27173 0.00004 0.00126 0.00092 0.00219 1.27392 D6 -0.82901 0.00005 0.00172 0.00059 0.00231 -0.82670 D7 -2.92852 0.00001 0.00131 0.00102 0.00233 -2.92619 D8 0.00030 0.00001 0.00025 -0.00028 -0.00003 0.00027 D9 3.12325 0.00002 -0.00037 0.00136 0.00100 3.12424 D10 -0.00109 0.00000 -0.00021 0.00041 0.00020 -0.00089 D11 -3.13216 0.00001 0.00050 -0.00045 0.00006 -3.13210 D12 -3.12198 -0.00001 0.00048 -0.00142 -0.00095 -3.12292 D13 0.03014 0.00000 0.00119 -0.00228 -0.00109 0.02905 D14 -1.54302 0.00003 -0.00021 0.00228 0.00207 -1.54095 D15 2.59607 0.00001 -0.00050 0.00238 0.00188 2.59795 D16 0.55919 0.00001 -0.00044 0.00242 0.00198 0.56117 D17 1.57578 0.00004 -0.00096 0.00429 0.00333 1.57911 D18 -0.56832 0.00002 -0.00125 0.00439 0.00314 -0.56518 D19 -2.60520 0.00002 -0.00119 0.00443 0.00324 -2.60196 D20 0.00059 -0.00002 -0.00022 0.00007 -0.00015 0.00044 D21 3.13417 0.00000 0.00000 0.00011 0.00011 3.13428 D22 -0.00122 0.00001 0.00010 0.00016 0.00026 -0.00095 D23 -3.13466 0.00000 -0.00012 0.00013 0.00000 -3.13465 D24 0.00134 -0.00001 0.00007 -0.00033 -0.00027 0.00107 D25 3.13196 -0.00002 -0.00068 0.00055 -0.00012 3.13183 D26 -0.00679 -0.00005 -0.00130 0.00099 -0.00031 -0.00710 D27 -3.12091 -0.00002 0.00029 -0.00065 -0.00037 -3.12128 D28 0.01329 -0.00002 -0.00029 0.00013 -0.00016 0.01312 D29 -3.14125 0.00001 0.00047 -0.00042 0.00005 -3.14121 D30 0.94062 0.00002 -0.00176 0.00211 0.00036 0.94098 D31 3.05164 -0.00004 -0.00176 0.00175 -0.00001 3.05163 D32 -1.11222 -0.00002 -0.00202 0.00220 0.00018 -1.11203 D33 3.06636 0.00006 -0.00164 0.00225 0.00061 3.06697 D34 -1.10581 0.00000 -0.00165 0.00189 0.00024 -1.10557 D35 1.01352 0.00001 -0.00190 0.00234 0.00043 1.01395 D36 -1.13048 0.00001 -0.00150 0.00170 0.00020 -1.13028 D37 0.98053 -0.00005 -0.00150 0.00133 -0.00016 0.98037 D38 3.09986 -0.00003 -0.00176 0.00178 0.00003 3.09989 D39 -1.06190 -0.00004 -0.00125 0.00160 0.00035 -1.06155 D40 1.07365 0.00000 -0.00117 0.00139 0.00022 1.07387 D41 3.13774 -0.00004 -0.00144 0.00169 0.00024 3.13799 D42 3.11465 -0.00002 -0.00082 0.00139 0.00057 3.11522 D43 -1.03299 0.00002 -0.00074 0.00119 0.00045 -1.03254 D44 1.03110 -0.00002 -0.00101 0.00148 0.00047 1.03158 D45 1.00163 0.00002 -0.00058 0.00094 0.00036 1.00200 D46 3.13718 0.00006 -0.00050 0.00073 0.00024 3.13742 D47 -1.08191 0.00002 -0.00077 0.00103 0.00026 -1.08165 D48 -0.00945 0.00001 0.00120 -0.00002 0.00118 -0.00827 D49 -3.13869 0.00001 0.00152 -0.00066 0.00086 -3.13783 D50 2.07199 0.00002 0.00102 0.00020 0.00121 2.07320 D51 -1.05725 0.00002 0.00134 -0.00045 0.00089 -1.05636 D52 -2.10542 0.00003 0.00054 0.00090 0.00144 -2.10398 D53 1.04853 0.00003 0.00087 0.00025 0.00112 1.04964 D54 1.01024 -0.00004 -0.00053 0.00100 0.00046 1.01070 D55 3.10424 -0.00003 -0.00053 0.00097 0.00044 3.10468 D56 -1.08998 -0.00005 -0.00072 0.00108 0.00037 -1.08962 D57 -1.13954 0.00003 -0.00070 0.00160 0.00090 -1.13864 D58 0.95446 0.00004 -0.00069 0.00157 0.00088 0.95534 D59 3.04342 0.00002 -0.00088 0.00169 0.00081 3.04423 D60 3.08364 0.00002 -0.00046 0.00127 0.00080 3.08445 D61 -1.10554 0.00003 -0.00046 0.00124 0.00078 -1.10476 D62 0.98342 0.00001 -0.00065 0.00135 0.00071 0.98413 D63 2.36033 0.00004 0.00243 -0.00307 -0.00064 2.35970 D64 -0.81118 0.00001 0.00071 -0.00129 -0.00059 -0.81177 D65 -1.76400 0.00002 0.00279 -0.00373 -0.00094 -1.76494 D66 1.34767 -0.00001 0.00107 -0.00196 -0.00089 1.34678 D67 0.30139 0.00002 0.00269 -0.00357 -0.00088 0.30052 D68 -2.87013 -0.00001 0.00097 -0.00180 -0.00082 -2.87095 D69 -0.01354 0.00008 0.00174 -0.00117 0.00056 -0.01297 D70 -3.14115 0.00005 0.00091 -0.00058 0.00034 -3.14081 D71 3.10555 0.00002 0.00056 -0.00046 0.00010 3.10565 D72 -0.02205 -0.00001 -0.00026 0.00013 -0.00013 -0.02218 D73 2.87980 -0.00001 -0.00099 0.00133 0.00035 2.88015 D74 -0.26367 0.00000 -0.00087 0.00123 0.00036 -0.26331 D75 -0.27649 0.00002 -0.00012 0.00071 0.00059 -0.27591 D76 2.86322 0.00002 -0.00001 0.00060 0.00060 2.86382 D77 3.13028 0.00000 0.00013 -0.00009 0.00003 3.13031 D78 -0.02919 0.00001 0.00019 -0.00004 0.00015 -0.02904 D79 -0.00946 0.00000 0.00001 0.00001 0.00002 -0.00944 D80 3.11426 0.00001 0.00007 0.00007 0.00014 3.11440 D81 -3.13332 0.00000 -0.00014 0.00009 -0.00005 -3.13337 D82 -0.00019 -0.00001 -0.00024 0.00008 -0.00015 -0.00034 D83 0.00644 0.00000 -0.00002 -0.00002 -0.00004 0.00640 D84 3.13957 -0.00001 -0.00012 -0.00002 -0.00014 3.13943 D85 0.00598 0.00001 0.00009 0.00001 0.00010 0.00609 D86 3.13861 0.00000 -0.00002 0.00005 0.00003 3.13865 D87 -3.11797 0.00000 0.00003 -0.00005 -0.00001 -3.11798 D88 0.01466 -0.00001 -0.00008 0.00000 -0.00008 0.01458 D89 3.13908 -0.00002 -0.00036 0.00012 -0.00024 3.13884 D90 0.00063 -0.00001 -0.00018 -0.00003 -0.00021 0.00042 D91 0.00642 -0.00001 -0.00024 0.00008 -0.00017 0.00625 D92 -3.13203 -0.00001 -0.00007 -0.00007 -0.00014 -3.13217 D93 3.14114 0.00002 0.00035 -0.00012 0.00022 3.14136 D94 0.00311 0.00001 0.00027 -0.00007 0.00020 0.00331 D95 -0.00360 0.00001 0.00017 0.00002 0.00019 -0.00341 D96 3.14155 0.00001 0.00010 0.00007 0.00017 -3.14146 D97 0.00000 -0.00001 -0.00007 0.00000 -0.00007 -0.00007 D98 -3.13310 0.00000 0.00003 0.00000 0.00003 -3.13307 D99 3.13802 0.00000 0.00000 -0.00005 -0.00005 3.13798 D100 0.00492 0.00000 0.00010 -0.00004 0.00005 0.00498 D101 -3.13000 0.00000 0.00020 -0.00040 -0.00020 -3.13020 D102 0.01174 0.00001 0.00046 -0.00048 -0.00002 0.01172 D103 -0.00007 0.00000 -0.00010 0.00021 0.00011 0.00003 D104 -3.14152 0.00001 0.00015 0.00013 0.00028 -3.14123 D105 -0.00946 0.00003 -0.00009 0.00081 0.00071 -0.00875 D106 3.13059 0.00000 -0.00011 0.00025 0.00014 3.13073 D107 -3.13914 0.00003 0.00022 0.00018 0.00040 -3.13874 D108 0.00092 0.00000 0.00020 -0.00037 -0.00017 0.00075 D109 3.14090 0.00000 0.00000 -0.00003 -0.00002 3.14087 D110 -0.00073 0.00000 -0.00010 0.00010 0.00000 -0.00072 D111 -0.00085 -0.00001 -0.00025 0.00005 -0.00020 -0.00105 D112 3.14071 -0.00001 -0.00036 0.00018 -0.00018 3.14054 D113 -3.14093 0.00000 0.00010 -0.00014 -0.00004 -3.14097 D114 0.00060 0.00000 -0.00002 0.00002 0.00000 0.00060 D115 0.00070 0.00000 0.00021 -0.00027 -0.00006 0.00063 D116 -3.14096 0.00000 0.00009 -0.00011 -0.00002 -3.14099 D117 0.00013 0.00000 -0.00011 0.00012 0.00001 0.00014 D118 -3.14076 -0.00001 -0.00016 0.00007 -0.00009 -3.14085 D119 -3.14140 0.00000 0.00001 -0.00005 -0.00003 -3.14143 D120 0.00090 -0.00001 -0.00004 -0.00009 -0.00013 0.00077 D121 3.13912 -0.00003 -0.00011 -0.00033 -0.00045 3.13867 D122 -0.00096 0.00000 -0.00010 0.00021 0.00011 -0.00084 D123 -0.00316 -0.00002 -0.00006 -0.00029 -0.00035 -0.00351 D124 3.13995 0.00001 -0.00004 0.00025 0.00020 3.14015 Item Value Threshold Converged? Maximum Force 0.000350 0.000002 NO RMS Force 0.000054 0.000001 NO Maximum Displacement 0.010710 0.000006 NO RMS Displacement 0.001854 0.000004 NO Predicted change in Energy=-3.181266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978994 7.976944 6.707348 2 9 0 -1.992097 10.825064 2.785048 3 9 0 2.387878 9.339605 -0.083001 4 8 0 1.103041 8.427363 4.469500 5 7 0 1.120091 11.244572 5.078871 6 7 0 2.160823 10.970550 5.913479 7 7 0 2.665649 12.723704 4.562425 8 7 0 -0.491072 7.369763 6.503964 9 7 0 3.757601 4.168431 12.009852 10 6 0 3.055663 11.882516 5.562237 11 6 0 1.444001 12.289003 4.285907 12 6 0 -0.097080 10.448940 5.110425 13 6 0 -0.043404 9.199805 4.172725 14 6 0 -1.347645 8.339040 4.379135 15 6 0 -1.371851 7.106762 3.450662 16 6 0 -1.472600 7.888626 5.815962 17 6 0 -2.191575 7.265741 8.069616 18 6 0 -0.870587 7.016200 7.789633 19 6 0 2.976761 4.652632 11.294787 20 6 0 0.118532 6.415606 8.702075 21 6 0 -0.123541 6.330432 10.085261 22 6 0 0.806287 5.751647 10.937512 23 6 0 2.012569 5.247743 10.419187 24 6 0 2.269583 5.333843 9.040364 25 6 0 1.330067 5.912001 8.196466 26 6 0 0.079243 9.647565 2.712832 27 6 0 1.193102 9.283811 1.947482 28 6 0 1.297895 9.708143 0.628924 29 6 0 0.330230 10.493220 0.015901 30 6 0 -0.785614 10.863675 0.765822 31 6 0 -0.887895 10.439333 2.083444 32 1 0 4.019584 11.947040 6.048707 33 1 0 0.770803 12.695687 3.544946 34 1 0 0.927240 7.983242 5.323724 35 1 0 -2.205987 8.972583 4.143603 36 1 0 -2.742157 7.058381 8.975117 37 1 0 -1.038616 6.733809 10.504855 38 1 0 0.609380 5.694332 12.002258 39 1 0 3.199042 4.945841 8.638366 40 1 0 1.527088 5.970051 7.132746 41 1 0 1.969752 8.672044 2.386391 42 1 0 0.448026 10.803813 -1.015715 43 1 0 -1.574748 11.474817 0.342857 44 1 0 -0.936009 11.090633 4.839247 45 1 0 -0.226932 10.124287 6.143004 46 1 0 -0.492209 6.482822 3.623702 47 1 0 -2.266704 6.508312 3.640161 48 1 0 -1.381978 7.413033 2.402143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.946735 0.000000 3 F 8.761792 5.442102 0.000000 4 O 4.676949 4.262186 4.817495 0.000000 5 N 5.489246 3.888872 5.646335 2.882410 0.000000 6 N 6.000802 5.201442 6.218465 3.109948 1.361904 7 N 7.680783 5.334652 5.754065 4.572628 2.200750 8 N 2.569006 5.293630 7.453639 2.792625 4.431803 9 N 9.380994 12.746247 13.223248 9.057709 10.250206 10 C 7.278864 5.857549 6.227443 4.116417 2.094530 11 C 6.634766 4.025229 5.355110 3.881008 1.350757 12 C 4.119024 3.023233 5.863217 2.436770 1.454486 13 C 4.066619 2.892148 4.903252 1.413888 2.521089 14 C 2.865831 3.022706 5.904737 2.453942 3.875753 15 C 3.734452 3.827991 5.622092 2.984479 5.097285 16 C 1.752596 4.251939 7.197666 2.955863 4.304384 17 C 1.726735 6.374577 9.577967 5.016442 5.978527 18 C 2.557294 6.388357 8.831431 4.112161 5.402791 19 C 8.219895 11.627731 12.319438 8.021469 9.248703 20 C 4.001422 7.675238 9.532956 4.788644 6.119611 21 C 4.719631 8.774185 10.897518 6.118692 7.124558 22 C 6.097096 10.001659 11.697289 7.005904 8.037062 23 C 6.792790 10.267616 11.277417 6.807055 8.079446 24 C 6.322698 9.351171 9.964733 5.641230 7.207737 25 C 5.004945 8.028600 9.023137 4.502095 6.180599 26 C 5.300938 2.383730 3.638862 2.371274 3.038411 27 C 6.463019 3.636272 2.356578 2.664994 3.695337 28 C 7.631256 4.089063 1.353041 4.053195 4.711078 29 C 7.877695 3.629256 2.361043 4.969864 5.179003 30 C 6.960306 2.352523 3.621373 4.818700 4.730664 31 C 5.640616 1.363928 4.078428 3.702042 3.694997 32 H 8.073139 6.931855 6.859957 4.836138 3.137054 33 H 6.806489 3.422031 5.200021 4.379928 2.140248 34 H 4.144047 4.800349 5.762452 0.978696 3.276189 35 H 2.856856 2.307186 6.253198 3.369442 4.135149 36 H 2.458175 7.284740 10.656957 6.079494 6.900861 37 H 4.442017 8.788795 11.429511 6.624223 7.378909 38 H 6.791379 10.865038 12.747727 8.028424 8.888154 39 H 7.147346 9.786446 9.799255 5.821826 7.527686 40 H 4.951097 7.406639 8.010109 3.648435 5.674912 41 H 6.606354 4.526662 2.591981 2.269449 3.819591 42 H 8.909622 4.516686 2.603245 6.013663 6.147350 43 H 7.396875 2.561378 4.521381 5.786771 5.453897 44 H 4.166371 2.324992 6.192160 3.374529 2.075731 45 H 3.536016 3.857819 6.798242 2.729284 2.049851 46 H 4.233837 4.669912 5.495067 2.653571 5.233669 47 H 3.474461 4.409192 6.598734 3.965570 5.997702 48 H 4.626364 3.487236 4.909117 3.387942 5.301500 6 7 8 9 10 6 N 0.000000 7 N 2.270186 0.000000 8 N 4.510752 6.511463 0.000000 9 N 9.272771 11.395141 7.656014 0.000000 10 C 1.325063 1.363573 5.816453 10.078272 0.000000 11 C 2.213852 1.325840 5.732644 11.443590 2.095639 12 C 2.452570 3.620432 3.402721 10.094823 3.492716 13 C 3.320299 4.461917 2.997355 10.058973 4.328037 14 C 4.646333 5.946882 2.487591 10.083915 5.774520 15 C 5.785682 7.006245 3.188667 10.402154 6.846128 16 C 4.765452 6.486482 1.306125 8.919592 6.043236 17 C 6.108839 8.104467 2.313828 7.778913 7.425300 18 C 5.324123 7.449526 1.386356 6.880418 6.637602 19 C 8.339084 10.514927 6.508506 1.164251 9.227111 20 C 5.717931 7.963455 2.472595 5.406848 6.955029 21 C 6.644756 8.896922 3.747129 4.841648 7.835223 22 C 7.369710 9.628527 4.894669 3.516638 8.458181 23 C 7.285184 9.519358 5.108831 2.596203 8.288439 24 C 6.446837 8.649789 4.266089 3.519978 7.456568 25 C 5.611693 7.835135 2.882045 4.845087 6.750103 26 C 4.040719 4.424153 4.459408 11.401132 4.687558 27 C 4.417093 4.564996 5.221259 11.575623 4.825853 28 C 5.501349 5.141672 6.571493 12.894343 5.670558 29 C 6.193573 5.576749 7.247446 13.985875 6.334033 30 C 5.932225 5.457575 6.724615 13.852629 6.228888 31 C 4.924028 4.898100 5.396362 12.626893 5.453113 32 H 2.103999 2.155315 6.442417 9.803603 1.081647 33 H 3.243178 2.150928 6.222024 12.381021 3.154568 34 H 3.285354 5.106234 1.944462 8.201710 4.448754 35 H 5.117946 6.162724 3.328854 10.978257 6.177799 36 H 6.979822 8.989556 3.357222 7.733582 8.278572 37 H 7.019054 9.214819 4.087955 5.643569 8.228109 38 H 8.204796 10.439896 5.852291 3.498532 9.260227 39 H 6.693283 8.797327 4.903877 3.504750 7.589506 40 H 5.185868 7.315375 2.535257 5.657490 6.305576 41 H 4.214260 4.651382 4.970512 10.774504 4.644603 42 H 7.139692 6.302339 8.319866 14.988228 7.157711 43 H 6.726114 6.111092 7.482316 14.762655 6.989195 44 H 3.280055 3.964277 4.100503 11.016553 4.133187 45 H 2.543663 4.197884 2.790603 9.261135 3.768832 46 H 5.693976 7.057045 3.013731 9.682190 6.745518 47 H 6.684500 7.988103 3.477978 10.574451 7.804104 48 H 6.126732 7.018072 4.197680 11.368852 7.046640 11 12 13 14 15 11 C 0.000000 12 C 2.537832 0.000000 13 C 3.430500 1.562850 0.000000 14 C 4.837787 2.559370 1.576250 0.000000 15 C 5.956701 3.943350 2.582049 1.543100 0.000000 16 C 5.496449 2.990827 2.542050 1.510946 2.493213 17 C 7.264092 4.824570 4.851907 3.934950 4.693821 18 C 6.740613 4.422688 4.305158 3.689036 4.368769 19 C 10.477972 9.016209 8.973402 8.950772 9.298574 20 C 7.467007 5.405018 5.319116 4.953491 5.502388 21 C 8.461339 6.458468 6.572504 6.171937 6.795504 22 C 9.348130 7.538937 7.640295 7.371995 7.914135 23 C 9.355198 7.725673 7.672295 7.571616 7.966843 24 C 8.465264 6.870934 6.632457 6.621374 6.902757 25 C 7.481417 5.669587 5.374623 5.256679 5.590213 26 C 3.363678 2.534116 1.531933 2.554371 3.017573 27 C 3.816066 3.609197 2.547099 3.641556 3.684844 28 C 4.478360 4.751693 3.823090 4.789302 4.675140 29 C 4.764271 5.112605 4.369406 5.147190 5.114954 30 C 4.403833 4.418332 3.863461 4.443613 4.654722 31 C 3.702684 3.128593 2.571904 3.145282 3.634492 32 H 3.139750 4.480134 5.251141 6.679242 7.697123 33 H 1.080561 2.872597 3.643931 4.915696 5.986313 34 H 4.459112 2.678506 1.935710 2.488762 3.092313 35 H 4.933691 2.749885 2.174682 1.092522 2.158064 36 H 8.177531 5.781710 5.910324 4.970694 5.692072 37 H 8.700510 6.617293 6.867856 6.340087 7.071901 38 H 10.184711 8.402544 8.603259 8.302796 8.891009 39 H 8.714706 7.320854 6.967900 7.094167 7.243958 40 H 6.931129 5.175727 4.653975 4.632339 4.822209 41 H 4.119098 3.853507 2.742684 3.884204 3.840454 42 H 5.595083 6.160573 5.452912 6.197092 6.076895 43 H 5.032235 5.095648 4.710475 5.116270 5.364655 44 H 2.721529 1.090462 2.194590 2.820002 4.241386 45 H 3.305574 1.090175 2.184113 2.748515 4.202976 46 H 6.156230 4.254006 2.807998 2.178990 1.092252 47 H 6.899472 4.732600 3.531405 2.177687 1.093076 48 H 5.942205 4.266437 2.849437 2.183384 1.092381 16 17 18 19 20 16 C 0.000000 17 C 2.446194 0.000000 18 C 2.240295 1.373197 0.000000 19 C 7.764405 6.628858 5.716173 0.000000 20 C 3.609866 2.541521 1.473641 4.242606 0.000000 21 C 4.740764 3.035522 2.509634 3.726907 1.406790 22 C 5.999189 4.416387 3.784196 2.458950 2.431260 23 C 6.349042 5.221841 4.284224 1.431956 2.810650 24 C 5.561260 4.957470 3.775622 2.458978 2.431393 25 C 4.174780 3.775005 2.495525 3.727895 1.406085 26 C 3.889923 6.286878 5.796565 10.343835 6.805742 27 C 4.900781 7.280740 6.597848 10.583070 7.416591 28 C 6.155620 8.573542 7.951391 11.922140 8.798151 29 C 6.608692 9.035399 8.600147 12.974200 9.597988 30 C 5.901422 8.262401 8.009008 12.790294 9.142588 31 C 4.558474 6.899676 6.654227 11.544277 7.810861 32 H 6.832933 8.035990 7.159453 9.045287 7.270167 33 H 5.770460 7.663722 7.277918 11.384947 8.152352 34 H 2.451628 4.216840 3.201259 7.137724 3.811135 35 H 2.123583 4.281015 4.347903 9.831698 5.720243 36 H 3.504474 1.079848 2.215836 6.623785 2.944700 37 H 4.848470 2.746389 2.735033 4.591137 2.165701 38 H 6.886205 5.077435 4.656592 2.681444 3.413558 39 H 6.200822 5.896114 4.644202 2.681782 3.413768 40 H 3.796443 4.047838 2.697179 4.599971 2.155306 41 H 4.921939 7.182852 6.324900 9.824930 6.957470 42 H 7.671957 10.100925 9.675686 13.992140 10.667725 43 H 6.544164 8.820408 8.708018 13.682222 9.916619 44 H 3.390391 5.161544 5.030911 9.921271 6.155434 45 H 2.580082 3.967737 3.575735 8.169671 4.519126 46 H 2.782707 4.823583 4.216947 8.615619 5.115407 47 H 2.696290 4.494376 4.407404 9.462070 5.596509 48 H 3.447979 5.726900 5.426237 10.280930 6.552521 21 22 23 24 25 21 C 0.000000 22 C 1.387769 0.000000 23 C 2.417992 1.406306 0.000000 24 C 2.795003 2.432070 1.405212 0.000000 25 C 2.419836 2.795244 2.418167 1.388928 0.000000 26 C 8.086854 9.129738 9.082075 7.965140 6.751981 27 C 8.756680 9.666770 9.419721 8.189630 7.101948 28 C 10.141584 11.052715 10.782169 9.530530 8.466370 29 C 10.905353 11.915986 11.771731 10.574554 9.429151 30 C 10.384632 11.494792 11.513296 10.410635 9.176582 31 C 9.027535 10.160668 10.239625 9.188821 7.923707 32 H 8.062601 8.521067 8.246804 7.466384 6.947522 33 H 9.170171 10.142533 10.211221 9.308206 8.244259 34 H 5.148608 6.042289 5.884271 4.757585 3.564402 35 H 6.827946 8.099717 8.429329 7.566335 6.188420 36 H 2.935896 4.260282 5.288778 5.300550 4.301569 37 H 1.084498 2.134362 3.394917 3.879281 3.408033 38 H 2.148645 1.084317 2.162058 3.414534 3.879539 39 H 3.879453 3.414773 2.161061 1.084455 2.149839 40 H 3.401734 3.878595 3.399723 2.143611 1.083369 41 H 8.314903 9.110655 8.732324 7.450425 6.464055 42 H 11.982048 12.982001 12.809164 11.591521 10.467669 43 H 11.112386 12.274799 12.376498 11.319764 10.052962 44 H 7.130237 8.290307 8.600535 7.814463 6.574515 45 H 5.472240 6.570755 6.861617 6.129897 4.938047 46 H 6.473861 7.464081 7.346968 6.187719 4.955471 47 H 6.794417 7.954064 8.115195 7.149788 5.835432 48 H 7.860406 8.966672 8.971311 7.856393 6.571337 26 27 28 29 30 26 C 0.000000 27 C 1.399557 0.000000 28 C 2.414841 1.389113 0.000000 29 C 2.837528 2.436847 1.388712 0.000000 30 C 2.453110 2.794211 2.386422 1.394534 0.000000 31 C 1.399422 2.384171 2.725426 2.400305 1.388040 32 H 5.651720 5.648171 6.464850 7.219396 7.223052 33 H 3.234459 3.790927 4.207901 4.183196 3.674538 34 H 3.210269 3.627833 5.015357 5.901643 5.657317 35 H 2.779385 4.058771 5.017092 5.077662 4.123481 36 H 7.340326 8.356223 9.643765 10.074980 9.257475 37 H 8.393760 9.203896 10.575441 11.226088 10.581520 38 H 10.109527 10.692222 12.080458 12.914333 12.446912 39 H 8.182378 8.222513 9.510260 10.646615 10.624275 40 H 5.929250 6.162752 7.505036 8.517101 8.356666 41 H 2.152261 1.081704 2.147925 3.409390 3.875763 42 H 3.921093 3.412635 2.151187 1.083778 2.167793 43 H 3.419257 3.877670 3.384531 2.167803 1.084032 44 H 2.763119 4.019953 4.962703 5.022442 4.082514 45 H 3.476649 4.508359 5.736144 6.163435 5.456456 46 H 3.342430 3.673626 4.751407 5.456733 5.238840 47 H 4.027197 4.747507 5.657989 5.979868 5.424449 48 H 2.687903 3.215208 3.948868 4.255979 3.865246 31 32 33 34 35 31 C 0.000000 32 H 6.486898 0.000000 33 H 3.158861 4.169397 0.000000 34 H 4.452697 5.079359 5.039410 0.000000 35 H 2.851838 7.157831 4.804287 3.491216 0.000000 36 H 7.897106 8.842172 8.579444 5.258566 5.224478 37 H 9.201836 8.521761 9.341216 5.680651 6.844004 38 H 11.096835 9.282813 10.980490 7.067034 8.968371 39 H 9.478846 7.509755 9.586417 5.037237 8.101351 40 H 7.162547 6.565978 7.660187 2.772241 5.646771 41 H 3.373609 5.323530 4.355392 3.192053 4.540365 42 H 3.394453 7.998065 4.948030 6.955123 6.084057 43 H 2.138606 8.004765 4.152771 6.577238 4.594051 44 H 2.832130 5.172439 2.676680 3.655447 2.565717 45 H 4.125064 4.622145 3.789126 2.566594 3.039850 46 H 4.264147 7.489633 6.340434 2.675102 3.066960 47 H 4.447180 8.654379 6.893412 3.900138 2.515904 48 H 3.082884 7.939239 5.817808 3.767394 2.478683 36 37 38 39 40 36 H 0.000000 37 H 2.312466 0.000000 38 H 4.717735 2.457360 0.000000 39 H 6.314593 4.963704 4.310726 0.000000 40 H 4.775484 4.305495 4.962898 2.472110 0.000000 41 H 8.259376 8.872231 10.157868 7.381256 5.479471 42 H 11.136527 12.308475 13.985723 11.622616 9.535567 43 H 9.766456 11.226344 13.195683 11.585857 9.275043 44 H 6.051996 7.147836 9.100386 8.324087 6.127589 45 H 4.873089 5.583898 7.392887 6.691819 4.616693 46 H 5.833625 6.907374 8.487368 6.413618 4.080916 47 H 5.384272 6.977325 8.880264 7.569528 5.184663 48 H 6.721595 8.138377 9.953976 8.121777 5.737897 41 42 43 44 45 41 H 0.000000 42 H 4.293532 0.000000 43 H 4.959339 2.527366 0.000000 44 H 4.506608 6.023155 4.557752 0.000000 45 H 4.587654 7.222505 6.105919 1.770988 0.000000 46 H 3.519216 6.409306 6.070902 4.786067 4.435936 47 H 4.919475 6.891899 6.001433 4.919983 4.847698 48 H 3.580425 5.150539 4.558060 4.434310 4.762254 46 47 48 46 H 0.000000 47 H 1.774755 0.000000 48 H 1.774596 1.770297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268744 0.0712663 0.0648316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2663641705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= -0.000821 -0.000097 0.000391 Rot= 1.000000 0.000009 0.000009 0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 5.22D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1370 739. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2825 2704. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399245 A.U. after 8 cycles NFock= 8 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 -0.000031810 -0.000111737 -0.000014237 2 9 0.000048879 -0.000024569 0.000002775 3 9 0.000060532 -0.000022910 -0.000026099 4 8 0.000073933 -0.000099829 0.000188612 5 7 0.000117483 0.000087204 -0.000034052 6 7 0.000004940 -0.000035661 0.000019306 7 7 0.000051018 0.000086974 -0.000044708 8 7 0.000025663 -0.000058719 -0.000002963 9 7 0.000177540 -0.000045960 -0.000028299 10 6 -0.000025539 -0.000053594 0.000040132 11 6 -0.000045478 0.000000393 -0.000038788 12 6 -0.000086006 0.000000816 0.000036231 13 6 0.000013341 0.000009243 -0.000057946 14 6 -0.000132381 -0.000023501 -0.000039903 15 6 0.000014729 -0.000023609 -0.000026474 16 6 -0.000004854 0.000151665 0.000031711 17 6 0.000020055 0.000097953 0.000020853 18 6 -0.000023607 -0.000048264 -0.000016757 19 6 -0.000325258 0.000069372 0.000098422 20 6 -0.000022252 -0.000005792 -0.000017767 21 6 -0.000047320 0.000019069 0.000043007 22 6 -0.000011476 -0.000009334 0.000129769 23 6 0.000112285 -0.000013453 -0.000125378 24 6 0.000071220 -0.000020171 -0.000048357 25 6 0.000054115 -0.000003339 -0.000031985 26 6 -0.000067703 0.000060886 0.000003352 27 6 0.000007475 0.000022535 -0.000017339 28 6 -0.000033747 0.000014795 0.000039707 29 6 -0.000048112 0.000013572 0.000002659 30 6 -0.000012932 0.000024272 -0.000039844 31 6 0.000000348 -0.000015287 0.000020191 32 1 -0.000021018 -0.000010175 -0.000011574 33 1 0.000004342 -0.000023786 0.000046187 34 1 0.000050167 0.000018101 -0.000080925 35 1 0.000019784 -0.000042115 0.000036704 36 1 0.000008504 0.000026535 -0.000024770 37 1 0.000042643 -0.000031331 -0.000004948 38 1 -0.000011266 0.000009533 -0.000035454 39 1 -0.000030066 0.000010929 -0.000008941 40 1 -0.000003098 -0.000019015 0.000032774 41 1 -0.000011551 -0.000008776 -0.000021778 42 1 -0.000009415 -0.000001254 0.000012915 43 1 0.000031161 -0.000013960 0.000004902 44 1 0.000034304 -0.000039187 0.000007205 45 1 -0.000022079 0.000026378 -0.000048170 46 1 -0.000038775 0.000009661 -0.000012137 47 1 0.000035251 0.000046852 -0.000007851 48 1 -0.000013970 -0.000001409 0.000050029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325258 RMS 0.000057055 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 0.000297243 RMS 0.000035113 Search for a local minimum. Step number 9 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.17D-06 DEPred=-3.18D-06 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 3.5676D-01 4.0127D-02 Trust test= 6.82D-01 RLast= 1.34D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00218 0.00234 0.00341 0.00720 0.00874 Eigenvalues --- 0.00895 0.01089 0.01186 0.01477 0.01544 Eigenvalues --- 0.01654 0.01738 0.01844 0.01907 0.02018 Eigenvalues --- 0.02021 0.02085 0.02092 0.02119 0.02128 Eigenvalues --- 0.02129 0.02133 0.02143 0.02161 0.02161 Eigenvalues --- 0.02168 0.02188 0.02194 0.02205 0.02217 Eigenvalues --- 0.02226 0.02299 0.02380 0.02438 0.02495 Eigenvalues --- 0.02781 0.03302 0.04343 0.04444 0.05035 Eigenvalues --- 0.05357 0.05514 0.05569 0.05867 0.06201 Eigenvalues --- 0.07032 0.07477 0.08134 0.09624 0.12733 Eigenvalues --- 0.15683 0.15975 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16015 0.16032 0.16101 0.16733 0.17513 Eigenvalues --- 0.18306 0.19048 0.20503 0.21916 0.22044 Eigenvalues --- 0.22354 0.22739 0.22985 0.23284 0.23666 Eigenvalues --- 0.23858 0.24221 0.24640 0.24715 0.24996 Eigenvalues --- 0.24999 0.25005 0.25123 0.25215 0.25477 Eigenvalues --- 0.26637 0.27555 0.28233 0.28676 0.29083 Eigenvalues --- 0.29754 0.31925 0.32346 0.34327 0.34423 Eigenvalues --- 0.34495 0.34635 0.34818 0.34897 0.35115 Eigenvalues --- 0.35345 0.35385 0.35405 0.35454 0.35475 Eigenvalues --- 0.35556 0.35692 0.35793 0.35893 0.35960 Eigenvalues --- 0.37081 0.38125 0.40690 0.41176 0.41864 Eigenvalues --- 0.42290 0.42485 0.44353 0.44770 0.45142 Eigenvalues --- 0.45859 0.46080 0.46209 0.46403 0.46588 Eigenvalues --- 0.47265 0.47529 0.47650 0.48985 0.50683 Eigenvalues --- 0.51127 0.52453 0.52754 0.54246 0.58433 Eigenvalues --- 0.61872 0.63700 1.25789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.47819408D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57419 0.22631 0.18336 0.01092 0.00522 Iteration 1 RMS(Cart)= 0.00175493 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000242 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 3.31193 -0.00001 0.00006 -0.00021 -0.00016 3.31177 R2 3.26306 -0.00004 -0.00005 0.00002 -0.00003 3.26303 R3 2.57745 -0.00005 -0.00007 0.00009 0.00001 2.57746 R4 2.55688 0.00007 0.00017 -0.00022 -0.00005 2.55682 R5 2.67186 0.00017 0.00021 -0.00017 0.00005 2.67191 R6 1.84947 -0.00009 0.00004 -0.00016 -0.00012 1.84935 R7 2.57363 -0.00002 0.00001 -0.00007 -0.00006 2.57357 R8 2.55256 -0.00001 -0.00011 0.00020 0.00009 2.55265 R9 2.74858 0.00009 0.00009 0.00002 0.00011 2.74869 R10 2.50401 -0.00002 -0.00001 0.00001 0.00000 2.50401 R11 2.57678 0.00007 0.00001 0.00006 0.00006 2.57684 R12 2.50547 0.00004 0.00010 -0.00015 -0.00005 2.50543 R13 2.46822 0.00005 -0.00005 0.00019 0.00013 2.46835 R14 2.61983 0.00001 0.00001 -0.00001 0.00000 2.61983 R15 2.20012 0.00012 0.00001 0.00004 0.00005 2.20016 R16 2.04402 -0.00003 0.00001 -0.00006 -0.00005 2.04396 R17 2.04196 -0.00004 0.00001 -0.00009 -0.00008 2.04188 R18 2.95336 0.00002 0.00000 0.00001 0.00001 2.95337 R19 2.06068 -0.00005 0.00002 -0.00012 -0.00011 2.06057 R20 2.06013 -0.00005 0.00000 -0.00009 -0.00009 2.06004 R21 2.97868 0.00010 -0.00012 0.00044 0.00031 2.97899 R22 2.89493 0.00003 -0.00006 0.00020 0.00014 2.89507 R23 2.91604 -0.00002 0.00001 -0.00007 -0.00005 2.91598 R24 2.85527 -0.00001 0.00001 -0.00006 -0.00006 2.85522 R25 2.06457 -0.00005 0.00005 -0.00019 -0.00014 2.06443 R26 2.06406 -0.00004 0.00003 -0.00011 -0.00009 2.06397 R27 2.06561 -0.00006 0.00003 -0.00016 -0.00013 2.06548 R28 2.06430 -0.00005 -0.00002 -0.00005 -0.00007 2.06423 R29 2.59497 0.00000 0.00000 0.00000 0.00000 2.59497 R30 2.04062 -0.00003 0.00001 -0.00006 -0.00006 2.04056 R31 2.78478 0.00002 -0.00001 0.00007 0.00005 2.78483 R32 2.70601 -0.00007 0.00002 -0.00014 -0.00012 2.70588 R33 2.65845 0.00005 -0.00001 0.00009 0.00008 2.65853 R34 2.65712 0.00006 -0.00006 0.00021 0.00015 2.65726 R35 2.62250 -0.00001 0.00006 -0.00014 -0.00007 2.62243 R36 2.04940 -0.00005 0.00001 -0.00010 -0.00009 2.04931 R37 2.65753 0.00003 -0.00006 0.00016 0.00010 2.65764 R38 2.04906 -0.00003 -0.00001 -0.00004 -0.00005 2.04902 R39 2.65547 0.00004 -0.00001 0.00008 0.00007 2.65553 R40 2.62469 -0.00001 0.00006 -0.00014 -0.00008 2.62462 R41 2.04932 -0.00003 -0.00002 0.00000 -0.00003 2.04930 R42 2.04727 -0.00003 0.00001 -0.00008 -0.00007 2.04720 R43 2.64478 0.00002 0.00003 -0.00005 -0.00002 2.64476 R44 2.64452 -0.00005 -0.00003 0.00001 -0.00002 2.64450 R45 2.62504 -0.00001 -0.00005 0.00008 0.00003 2.62508 R46 2.04412 -0.00001 0.00000 -0.00001 -0.00002 2.04411 R47 2.62428 0.00003 -0.00003 0.00009 0.00005 2.62434 R48 2.63529 -0.00004 0.00003 -0.00011 -0.00008 2.63521 R49 2.04804 -0.00001 0.00000 -0.00003 -0.00003 2.04801 R50 2.62302 0.00002 0.00003 -0.00005 -0.00002 2.62300 R51 2.04852 -0.00003 0.00001 -0.00007 -0.00006 2.04846 A1 1.55934 -0.00001 -0.00007 0.00012 0.00005 1.55939 A2 1.86029 0.00008 0.00024 -0.00018 0.00005 1.86034 A3 1.90931 0.00004 0.00007 -0.00003 0.00004 1.90935 A4 2.11313 -0.00004 -0.00016 0.00031 0.00016 2.11328 A5 2.26059 0.00000 0.00007 -0.00025 -0.00018 2.26041 A6 1.78763 -0.00003 -0.00009 0.00004 -0.00005 1.78758 A7 1.78668 -0.00005 -0.00011 0.00006 -0.00005 1.78663 A8 1.96502 -0.00003 0.00003 -0.00014 -0.00010 1.96491 A9 2.01062 0.00004 0.00011 -0.00005 0.00006 2.01068 A10 2.12193 -0.00003 -0.00003 -0.00005 -0.00008 2.12185 A11 2.15060 -0.00001 -0.00007 0.00010 0.00002 2.15063 A12 1.93054 0.00000 0.00002 -0.00002 0.00000 1.93053 A13 2.14619 -0.00003 0.00002 -0.00011 -0.00009 2.14610 A14 2.20640 0.00003 -0.00004 0.00014 0.00010 2.20650 A15 1.97736 0.00001 0.00000 0.00015 0.00015 1.97751 A16 1.89285 0.00000 -0.00009 0.00015 0.00006 1.89290 A17 1.85785 0.00001 -0.00016 0.00041 0.00026 1.85811 A18 1.92575 -0.00001 0.00009 -0.00019 -0.00011 1.92565 A19 1.91173 -0.00001 0.00004 -0.00018 -0.00014 1.91158 A20 1.89563 -0.00001 0.00012 -0.00033 -0.00021 1.89542 A21 1.91619 -0.00001 -0.00010 0.00013 0.00003 1.91622 A22 1.92314 0.00001 0.00029 -0.00040 -0.00011 1.92302 A23 1.87004 0.00005 0.00008 0.00027 0.00034 1.87038 A24 1.90655 0.00001 -0.00019 0.00023 0.00003 1.90658 A25 1.91869 -0.00004 -0.00004 -0.00009 -0.00014 1.91855 A26 1.92906 -0.00002 -0.00002 -0.00014 -0.00016 1.92890 A27 1.95010 -0.00001 0.00021 -0.00033 -0.00013 1.94997 A28 1.93451 0.00000 0.00019 -0.00043 -0.00024 1.93426 A29 1.88092 0.00001 -0.00022 0.00052 0.00030 1.88121 A30 1.91009 0.00002 -0.00012 0.00037 0.00024 1.91034 A31 1.89763 -0.00001 0.00003 -0.00012 -0.00009 1.89754 A32 1.88904 -0.00002 -0.00010 0.00002 -0.00008 1.88896 A33 1.92647 0.00003 0.00006 0.00006 0.00011 1.92658 A34 1.92383 -0.00002 -0.00001 -0.00010 -0.00011 1.92372 A35 1.93241 -0.00002 -0.00004 0.00002 -0.00002 1.93238 A36 1.89556 0.00000 -0.00002 0.00004 0.00002 1.89559 A37 1.89620 0.00000 0.00003 0.00000 0.00003 1.89623 A38 1.88842 0.00001 -0.00002 -0.00002 -0.00003 1.88839 A39 1.98016 0.00001 0.00002 0.00001 0.00003 1.98019 A40 2.14090 -0.00004 -0.00029 0.00060 0.00031 2.14121 A41 2.16179 0.00003 0.00025 -0.00061 -0.00036 2.16143 A42 1.93122 0.00003 0.00011 -0.00015 -0.00005 1.93117 A43 2.10381 -0.00003 -0.00008 0.00004 -0.00004 2.10377 A44 2.24793 0.00000 -0.00003 0.00010 0.00006 2.24799 A45 1.98896 -0.00001 -0.00009 0.00017 0.00008 1.98903 A46 2.08794 0.00003 0.00006 -0.00005 0.00002 2.08796 A47 2.20620 -0.00002 0.00003 -0.00012 -0.00009 2.20612 A48 2.11527 -0.00003 -0.00001 -0.00006 -0.00007 2.11520 A49 2.09632 0.00002 0.00006 -0.00006 -0.00001 2.09631 A50 2.07160 0.00001 -0.00005 0.00012 0.00007 2.07167 A51 2.11037 0.00001 0.00003 -0.00005 -0.00002 2.11035 A52 2.09796 0.00001 -0.00004 0.00013 0.00009 2.09805 A53 2.07472 -0.00002 0.00001 -0.00007 -0.00007 2.07466 A54 2.09187 -0.00003 0.00001 -0.00010 -0.00010 2.09177 A55 2.09833 0.00000 0.00002 -0.00008 -0.00006 2.09827 A56 2.09295 0.00004 -0.00003 0.00018 0.00016 2.09311 A57 2.09568 -0.00008 -0.00001 -0.00013 -0.00014 2.09554 A58 2.09705 0.00003 0.00004 -0.00008 -0.00003 2.09702 A59 2.09045 0.00005 -0.00003 0.00021 0.00018 2.09063 A60 2.09205 -0.00003 0.00001 -0.00013 -0.00011 2.09193 A61 2.09274 0.00004 -0.00001 0.00015 0.00014 2.09288 A62 2.09839 0.00000 0.00000 -0.00003 -0.00003 2.09837 A63 2.10999 0.00000 0.00003 -0.00004 -0.00001 2.10998 A64 2.08354 0.00001 -0.00002 0.00008 0.00006 2.08360 A65 2.08962 -0.00001 -0.00001 -0.00004 -0.00005 2.08957 A66 2.10469 0.00007 0.00003 0.00011 0.00014 2.10483 A67 2.13962 -0.00006 -0.00005 -0.00003 -0.00008 2.13954 A68 2.03882 -0.00002 0.00002 -0.00008 -0.00006 2.03876 A69 2.09407 0.00000 -0.00003 0.00005 0.00003 2.09410 A70 2.09039 0.00001 0.00007 -0.00009 -0.00002 2.09037 A71 2.09873 -0.00001 -0.00004 0.00003 -0.00001 2.09872 A72 2.06805 -0.00001 -0.00006 0.00006 0.00000 2.06805 A73 2.07493 0.00002 -0.00001 0.00006 0.00005 2.07498 A74 2.14021 -0.00001 0.00007 -0.00012 -0.00005 2.14016 A75 2.06048 0.00000 -0.00006 0.00012 0.00005 2.06054 A76 2.10187 0.00001 0.00009 -0.00012 -0.00004 2.10184 A77 2.12083 -0.00001 -0.00002 0.00001 -0.00002 2.12081 A78 2.08085 -0.00001 0.00004 -0.00011 -0.00007 2.08078 A79 2.12049 -0.00001 -0.00004 0.00003 0.00000 2.12049 A80 2.08185 0.00002 0.00000 0.00007 0.00007 2.08192 A81 2.08077 -0.00005 -0.00002 -0.00008 -0.00010 2.08067 A82 2.05048 0.00002 0.00006 -0.00005 0.00000 2.05049 A83 2.15193 0.00003 -0.00003 0.00013 0.00010 2.15203 A84 3.13793 0.00030 0.00211 0.00290 0.00500 3.14294 A85 3.14291 -0.00006 -0.00101 0.00190 0.00088 3.14379 D1 -0.00017 0.00006 0.00056 0.00104 0.00159 0.00142 D2 3.11438 0.00003 -0.00014 0.00102 0.00088 3.11526 D3 0.00737 -0.00006 -0.00054 -0.00110 -0.00165 0.00572 D4 -3.11344 -0.00002 -0.00031 -0.00030 -0.00061 -3.11405 D5 1.27392 0.00002 -0.00028 0.00156 0.00127 1.27519 D6 -0.82670 0.00000 -0.00016 0.00145 0.00128 -0.82542 D7 -2.92619 -0.00001 -0.00035 0.00168 0.00133 -2.92486 D8 0.00027 0.00000 0.00011 -0.00021 -0.00010 0.00017 D9 3.12424 0.00000 -0.00060 0.00161 0.00101 3.12526 D10 -0.00089 0.00000 -0.00017 0.00034 0.00017 -0.00072 D11 -3.13210 0.00001 0.00021 -0.00013 0.00007 -3.13202 D12 -3.12292 -0.00001 0.00062 -0.00168 -0.00106 -3.12399 D13 0.02905 0.00001 0.00100 -0.00215 -0.00116 0.02789 D14 -1.54095 0.00001 -0.00097 0.00305 0.00208 -1.53886 D15 2.59795 0.00001 -0.00101 0.00310 0.00208 2.60003 D16 0.56117 0.00001 -0.00103 0.00319 0.00217 0.56334 D17 1.57911 0.00001 -0.00184 0.00528 0.00344 1.58255 D18 -0.56518 0.00001 -0.00188 0.00532 0.00344 -0.56174 D19 -2.60196 0.00002 -0.00189 0.00542 0.00352 -2.59844 D20 0.00044 0.00000 -0.00002 0.00001 -0.00001 0.00043 D21 3.13428 0.00000 -0.00005 0.00017 0.00013 3.13440 D22 -0.00095 0.00000 -0.00008 0.00018 0.00011 -0.00085 D23 -3.13465 0.00000 -0.00005 0.00002 -0.00003 -3.13468 D24 0.00107 0.00000 0.00015 -0.00031 -0.00016 0.00091 D25 3.13183 -0.00001 -0.00025 0.00018 -0.00006 3.13177 D26 -0.00710 -0.00004 -0.00041 -0.00067 -0.00108 -0.00818 D27 -3.12128 -0.00001 0.00031 -0.00068 -0.00037 -3.12165 D28 0.01312 -0.00001 -0.00003 -0.00021 -0.00023 0.01289 D29 -3.14121 0.00001 0.00019 0.00008 0.00027 -3.14094 D30 0.94098 0.00001 -0.00081 0.00151 0.00071 0.94169 D31 3.05163 0.00003 -0.00063 0.00124 0.00061 3.05224 D32 -1.11203 -0.00002 -0.00081 0.00116 0.00035 -1.11169 D33 3.06697 0.00001 -0.00086 0.00167 0.00080 3.06777 D34 -1.10557 0.00003 -0.00069 0.00140 0.00071 -1.10487 D35 1.01395 -0.00002 -0.00087 0.00131 0.00045 1.01440 D36 -1.13028 -0.00001 -0.00064 0.00102 0.00038 -1.12990 D37 0.98037 0.00001 -0.00046 0.00075 0.00029 0.98065 D38 3.09989 -0.00003 -0.00064 0.00067 0.00003 3.09992 D39 -1.06155 -0.00003 -0.00061 0.00079 0.00018 -1.06137 D40 1.07387 -0.00001 -0.00048 0.00072 0.00023 1.07410 D41 3.13799 -0.00002 -0.00062 0.00080 0.00018 3.13817 D42 3.11522 -0.00003 -0.00054 0.00073 0.00019 3.11541 D43 -1.03254 -0.00001 -0.00042 0.00066 0.00024 -1.03230 D44 1.03158 -0.00002 -0.00056 0.00075 0.00019 1.03177 D45 1.00200 0.00002 -0.00035 0.00079 0.00044 1.00244 D46 3.13742 0.00005 -0.00022 0.00071 0.00049 3.13791 D47 -1.08165 0.00003 -0.00036 0.00080 0.00044 -1.08121 D48 -0.00827 0.00001 0.00011 -0.00028 -0.00017 -0.00845 D49 -3.13783 0.00001 0.00038 -0.00093 -0.00055 -3.13838 D50 2.07320 0.00001 0.00001 -0.00001 -0.00001 2.07319 D51 -1.05636 0.00001 0.00027 -0.00066 -0.00039 -1.05675 D52 -2.10398 -0.00002 -0.00028 0.00012 -0.00016 -2.10414 D53 1.04964 -0.00002 -0.00001 -0.00052 -0.00053 1.04911 D54 1.01070 0.00001 -0.00037 0.00094 0.00057 1.01127 D55 3.10468 0.00001 -0.00036 0.00096 0.00060 3.10528 D56 -1.08962 -0.00001 -0.00041 0.00088 0.00047 -1.08915 D57 -1.13864 -0.00001 -0.00067 0.00146 0.00079 -1.13785 D58 0.95534 0.00000 -0.00066 0.00148 0.00082 0.95616 D59 3.04423 -0.00002 -0.00071 0.00140 0.00069 3.04492 D60 3.08445 0.00001 -0.00050 0.00130 0.00080 3.08525 D61 -1.10476 0.00002 -0.00049 0.00132 0.00083 -1.10393 D62 0.98413 0.00000 -0.00054 0.00124 0.00070 0.98483 D63 2.35970 0.00002 0.00136 -0.00213 -0.00077 2.35893 D64 -0.81177 -0.00002 0.00058 -0.00213 -0.00154 -0.81331 D65 -1.76494 0.00002 0.00166 -0.00259 -0.00093 -1.76586 D66 1.34678 -0.00001 0.00089 -0.00259 -0.00170 1.34508 D67 0.30052 0.00001 0.00157 -0.00252 -0.00094 0.29957 D68 -2.87095 -0.00002 0.00080 -0.00252 -0.00172 -2.87267 D69 -0.01297 0.00005 0.00045 0.00098 0.00143 -0.01154 D70 -3.14081 0.00003 0.00022 0.00067 0.00089 -3.13992 D71 3.10565 0.00001 0.00018 0.00010 0.00028 3.10593 D72 -0.02218 -0.00001 -0.00005 -0.00021 -0.00026 -0.02245 D73 2.88015 0.00000 -0.00056 0.00102 0.00047 2.88061 D74 -0.26331 0.00000 -0.00051 0.00101 0.00050 -0.26282 D75 -0.27591 0.00002 -0.00032 0.00135 0.00104 -0.27487 D76 2.86382 0.00002 -0.00027 0.00134 0.00107 2.86488 D77 3.13031 0.00000 0.00005 0.00002 0.00007 3.13038 D78 -0.02904 0.00001 0.00003 0.00016 0.00018 -0.02885 D79 -0.00944 0.00000 0.00000 0.00003 0.00004 -0.00940 D80 3.11440 0.00000 -0.00002 0.00017 0.00015 3.11455 D81 -3.13337 0.00000 -0.00004 -0.00004 -0.00008 -3.13345 D82 -0.00034 -0.00001 -0.00005 -0.00013 -0.00019 -0.00053 D83 0.00640 0.00000 0.00000 -0.00005 -0.00005 0.00635 D84 3.13943 -0.00001 -0.00001 -0.00015 -0.00015 3.13927 D85 0.00609 0.00000 -0.00001 0.00003 0.00002 0.00611 D86 3.13865 0.00000 -0.00002 0.00006 0.00004 3.13869 D87 -3.11798 0.00000 0.00001 -0.00011 -0.00010 -3.11808 D88 0.01458 0.00000 0.00000 -0.00007 -0.00008 0.01451 D89 3.13884 0.00000 -0.00005 0.00002 -0.00003 3.13881 D90 0.00042 0.00000 0.00001 -0.00007 -0.00006 0.00036 D91 0.00625 0.00000 -0.00003 -0.00002 -0.00005 0.00620 D92 -3.13217 0.00000 0.00002 -0.00011 -0.00008 -3.13225 D93 3.14136 0.00000 0.00005 -0.00003 0.00002 3.14138 D94 0.00331 0.00000 0.00004 0.00004 0.00008 0.00339 D95 -0.00341 0.00000 -0.00001 0.00005 0.00005 -0.00336 D96 -3.14146 0.00000 -0.00002 0.00013 0.00011 -3.14135 D97 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D98 -3.13307 0.00001 0.00001 0.00010 0.00011 -3.13295 D99 3.13798 0.00000 0.00001 -0.00007 -0.00005 3.13792 D100 0.00498 0.00000 0.00002 0.00003 0.00005 0.00503 D101 -3.13020 0.00000 0.00017 -0.00037 -0.00020 -3.13040 D102 0.01172 0.00001 0.00022 -0.00028 -0.00006 0.01166 D103 0.00003 0.00000 -0.00008 0.00024 0.00015 0.00019 D104 -3.14123 0.00001 -0.00004 0.00033 0.00029 -3.14094 D105 -0.00875 0.00000 -0.00032 0.00080 0.00048 -0.00827 D106 3.13073 0.00000 -0.00011 0.00030 0.00019 3.13093 D107 -3.13874 0.00000 -0.00007 0.00018 0.00011 -3.13862 D108 0.00075 0.00000 0.00015 -0.00032 -0.00017 0.00058 D109 3.14087 0.00000 0.00001 -0.00005 -0.00004 3.14084 D110 -0.00072 0.00000 -0.00004 -0.00002 -0.00006 -0.00079 D111 -0.00105 -0.00001 -0.00004 -0.00014 -0.00018 -0.00123 D112 3.14054 -0.00001 -0.00009 -0.00011 -0.00020 3.14033 D113 -3.14097 0.00000 0.00006 -0.00010 -0.00004 -3.14101 D114 0.00060 0.00000 0.00000 0.00000 -0.00001 0.00059 D115 0.00063 0.00000 0.00011 -0.00013 -0.00002 0.00062 D116 -3.14099 0.00000 0.00005 -0.00003 0.00002 -3.14097 D117 0.00014 0.00000 -0.00005 0.00005 0.00000 0.00014 D118 -3.14085 0.00000 -0.00003 -0.00001 -0.00004 -3.14089 D119 -3.14143 0.00000 0.00002 -0.00005 -0.00003 -3.14146 D120 0.00077 0.00000 0.00003 -0.00010 -0.00007 0.00070 D121 3.13867 0.00000 0.00013 -0.00031 -0.00018 3.13849 D122 -0.00084 0.00000 -0.00008 0.00018 0.00010 -0.00075 D123 -0.00351 0.00000 0.00011 -0.00026 -0.00014 -0.00366 D124 3.14015 0.00000 -0.00010 0.00023 0.00014 3.14029 Item Value Threshold Converged? Maximum Force 0.000297 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.008648 0.000006 NO RMS Displacement 0.001755 0.000004 NO Predicted change in Energy=-1.209641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978614 7.978365 6.707662 2 9 0 -1.991780 10.823897 2.784951 3 9 0 2.388611 9.339589 -0.082928 4 8 0 1.103480 8.427051 4.470262 5 7 0 1.119974 11.245111 5.078533 6 7 0 2.161925 10.970419 5.911346 7 7 0 2.663158 12.727298 4.563673 8 7 0 -0.491245 7.369064 6.503706 9 7 0 3.759245 4.165027 12.005276 10 6 0 3.055260 11.884266 5.561159 11 6 0 1.441695 12.291845 4.287634 12 6 0 -0.096845 10.448847 5.110309 13 6 0 -0.042825 9.199514 4.172880 14 6 0 -1.347233 8.338634 4.379014 15 6 0 -1.370747 7.106105 3.450902 16 6 0 -1.472538 7.888955 5.816010 17 6 0 -2.190941 7.268681 8.070557 18 6 0 -0.870557 7.016822 7.789797 19 6 0 2.975508 4.651359 11.294799 20 6 0 0.118284 6.415637 8.702193 21 6 0 -0.123566 6.331226 10.085509 22 6 0 0.805940 5.751991 10.937740 23 6 0 2.011683 5.246884 10.419181 24 6 0 2.268522 5.332129 9.040236 25 6 0 1.329293 5.910741 8.196396 26 6 0 0.079935 9.647203 2.712899 27 6 0 1.193887 9.283710 1.947577 28 6 0 1.298515 9.707837 0.628921 29 6 0 0.330476 10.492420 0.015790 30 6 0 -0.785500 10.862544 0.765604 31 6 0 -0.887542 10.438357 2.083286 32 1 0 4.019650 11.948714 6.046643 33 1 0 0.767094 12.699370 3.548475 34 1 0 0.926894 7.982176 5.323860 35 1 0 -2.205656 8.971742 4.142951 36 1 0 -2.741224 7.062940 8.976573 37 1 0 -1.038179 6.735418 10.505198 38 1 0 0.609168 5.695259 12.002517 39 1 0 3.197483 4.943116 8.638103 40 1 0 1.526049 5.968065 7.132625 41 1 0 1.970688 8.672190 2.386539 42 1 0 0.448131 10.802851 -1.015874 43 1 0 -1.574834 11.473295 0.342537 44 1 0 -0.936108 11.089995 4.839103 45 1 0 -0.226740 10.124255 6.142854 46 1 0 -0.491461 6.482009 3.624900 47 1 0 -2.265884 6.508005 3.639753 48 1 0 -1.379891 7.412082 2.402326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945559 0.000000 3 F 8.761972 5.442034 0.000000 4 O 4.676619 4.262133 4.818280 0.000000 5 N 5.488544 3.888567 5.646338 2.883006 0.000000 6 N 6.000971 5.200873 6.216294 3.108979 1.361872 7 N 7.679755 5.334345 5.756982 4.575308 2.200767 8 N 2.569018 5.293072 7.453877 2.792379 4.432932 9 N 9.381099 12.744772 13.220416 9.055074 10.250518 10 C 7.278610 5.856989 6.226999 4.117261 2.094464 11 C 6.633384 4.025131 5.358570 3.883860 1.350806 12 C 4.118180 3.023034 5.863246 2.436821 1.454543 13 C 4.066348 2.891953 4.903407 1.413913 2.521264 14 C 2.865973 3.022087 5.904859 2.454004 3.876086 15 C 3.735312 3.827682 5.622204 2.984257 5.097474 16 C 1.752514 4.250978 7.197935 2.955749 4.304506 17 C 1.726721 6.373136 9.578114 5.015691 5.977154 18 C 2.557242 6.387443 8.831603 4.111554 5.402924 19 C 8.219633 11.627196 12.319765 8.020888 9.250002 20 C 4.001382 7.674561 9.533217 4.788073 6.120304 21 C 4.719557 8.773395 10.897632 6.117934 7.124779 22 C 6.096979 10.000971 11.697470 7.005194 8.037617 23 C 6.792601 10.267047 11.277703 6.806463 8.080619 24 C 6.322650 9.350844 9.965253 5.640969 7.209550 25 C 5.004944 8.028223 9.023655 4.501875 6.182264 26 C 5.300742 2.383654 3.638854 2.371653 3.038291 27 C 6.463134 3.636186 2.356573 2.665704 3.695327 28 C 7.631251 4.089022 1.353013 4.053930 4.711065 29 C 7.877290 3.629188 2.361077 4.970473 5.178920 30 C 6.959618 2.352524 3.621378 4.819166 4.730596 31 C 5.639947 1.363934 4.078352 3.702321 3.694926 32 H 8.073185 6.931172 6.858532 4.836438 3.136944 33 H 6.804313 3.422244 5.206201 4.383554 2.140203 34 H 4.143419 4.800010 5.763032 0.978635 3.277836 35 H 2.856922 2.306596 6.253051 3.369599 4.135617 36 H 2.458112 7.283038 10.657058 6.078600 6.898849 37 H 4.442014 8.787903 11.429480 6.623351 7.378594 38 H 6.791189 10.864225 12.747766 8.027571 8.888382 39 H 7.147274 9.786288 9.799981 5.821817 7.530055 40 H 4.951151 7.406517 8.010954 3.648747 5.677271 41 H 6.606746 4.526559 2.591977 2.270252 3.819747 42 H 8.909171 4.516624 2.603265 6.014283 6.147257 43 H 7.395942 2.561435 4.521352 5.787148 5.453780 44 H 4.164803 2.324821 6.192259 3.374497 2.075779 45 H 3.535062 3.857509 6.798244 2.729019 2.050058 46 H 4.234198 4.669953 5.496232 2.653614 5.234206 47 H 3.475918 4.408259 6.598526 3.965489 5.997858 48 H 4.627365 3.487305 4.908500 3.387278 5.301275 6 7 8 9 10 6 N 0.000000 7 N 2.270260 0.000000 8 N 4.512202 6.513421 0.000000 9 N 9.273660 11.396988 7.655050 0.000000 10 C 1.325064 1.363607 5.818346 10.080124 0.000000 11 C 2.213896 1.325816 5.734196 11.444571 2.095609 12 C 2.452701 3.620465 3.403258 10.094374 3.492773 13 C 3.319532 4.463218 2.997395 10.057247 4.328203 14 C 4.646345 5.947915 2.487388 10.082409 5.775025 15 C 5.785021 7.007742 3.187833 10.399234 6.846425 16 C 4.765903 6.487056 1.306196 8.918868 6.043874 17 C 6.108396 8.102902 2.313885 7.779421 7.424509 18 C 5.324984 7.450137 1.386355 6.880267 6.638590 19 C 8.341104 10.517909 6.508369 1.164277 9.230165 20 C 5.719383 7.964974 2.472629 5.406681 6.956855 21 C 6.645993 8.897541 3.747213 4.842948 7.836513 22 C 7.371250 9.629792 4.894718 3.518536 8.460015 23 C 7.287113 9.521974 5.108741 2.596168 8.291217 24 C 6.449158 8.653547 4.266076 3.517932 7.460123 25 C 5.613829 7.838451 2.882059 4.843527 6.753254 26 C 4.039263 4.425538 4.459415 11.399115 4.687173 27 C 4.415150 4.567386 5.221480 11.573213 4.825513 28 C 5.499418 5.144090 6.571621 12.891833 5.670094 29 C 6.191952 5.578469 7.247319 13.983566 6.333466 30 C 5.931072 5.458560 6.724344 13.850692 6.228379 31 C 4.923046 4.898881 5.396085 12.625102 5.452701 32 H 2.103927 2.155334 6.444399 9.806064 1.081618 33 H 3.243143 2.150921 6.223260 12.381657 3.154519 34 H 3.286341 5.109665 1.943981 8.199643 4.451130 35 H 5.118368 6.163323 3.328806 10.977281 6.178296 36 H 6.978889 8.986990 3.357259 7.734794 8.277045 37 H 7.019928 9.214350 4.088103 5.645566 8.228633 38 H 8.206140 10.440539 5.852303 3.502085 9.261656 39 H 6.695967 8.802271 4.903834 3.501265 7.593904 40 H 5.188392 7.319820 2.535313 5.655160 6.309471 41 H 4.212208 4.654388 4.970947 10.771887 4.644561 42 H 7.138035 6.304061 8.319701 14.985811 7.157091 43 H 6.725168 6.111553 7.481904 14.760849 6.988611 44 H 3.280520 3.963753 4.100504 11.016149 4.133188 45 H 2.544663 4.197756 2.791282 9.261126 3.769288 46 H 5.693340 7.059501 3.012374 9.678203 6.746311 47 H 6.684218 7.989286 3.477498 10.572308 7.804522 48 H 6.125312 7.019201 4.196768 11.365330 7.046220 11 12 13 14 15 11 C 0.000000 12 C 2.537823 0.000000 13 C 3.432124 1.562858 0.000000 14 C 4.838837 2.559543 1.576415 0.000000 15 C 5.958342 3.943397 2.582051 1.543072 0.000000 16 C 5.496738 2.990584 2.541952 1.510917 2.493381 17 C 7.262144 4.823045 4.851228 3.934989 4.694716 18 C 6.740736 4.422338 4.304808 3.688881 4.368543 19 C 10.479979 9.016547 8.973170 8.950428 9.297442 20 C 7.467903 5.405062 5.318892 4.953336 5.501819 21 C 8.461346 6.458183 6.572121 6.171801 6.795138 22 C 9.348678 7.538861 7.639970 7.371822 7.913553 23 C 9.356935 7.725958 7.672064 7.571317 7.965829 24 C 8.468088 6.871687 6.632507 6.621159 6.901588 25 C 7.483952 5.670291 5.374701 5.256506 5.589169 26 C 3.365756 2.534060 1.532005 2.554427 3.017665 27 C 3.819182 3.609212 2.547257 3.641750 3.685009 28 C 4.481492 4.751733 3.823248 4.789352 4.675205 29 C 4.766695 5.112595 4.369480 5.146963 5.114810 30 C 4.405451 4.418355 3.863517 4.443242 4.654478 31 C 3.704040 3.128608 2.571903 3.144920 3.634249 32 H 3.139698 4.480163 5.250980 6.679603 7.697084 33 H 1.080518 2.872381 3.646209 4.916929 5.988697 34 H 4.462289 2.679200 1.935723 2.488263 3.091056 35 H 4.934287 2.750400 2.174998 1.092448 2.157917 36 H 8.174620 5.779714 5.909465 4.970730 5.693251 37 H 8.699527 6.616683 6.867369 6.340028 7.071853 38 H 10.184668 8.402236 8.602797 8.302574 8.890482 39 H 8.718554 7.321953 6.968123 7.093929 7.242534 40 H 6.934788 5.176963 4.654430 4.632248 4.820959 41 H 4.122608 3.853587 2.742867 3.884561 3.840661 42 H 5.597452 6.160556 5.452972 6.196815 6.076705 43 H 5.033216 5.095645 4.710484 5.115765 5.364321 44 H 2.720755 1.090406 2.194476 2.819697 4.241154 45 H 3.305142 1.090129 2.183980 2.748650 4.202925 46 H 6.158775 4.254171 2.808272 2.179011 1.092206 47 H 6.900631 4.732600 3.531351 2.177529 1.093005 48 H 5.943721 4.266301 2.849126 2.183314 1.092345 16 17 18 19 20 16 C 0.000000 17 C 2.446186 0.000000 18 C 2.240275 1.373198 0.000000 19 C 7.764294 6.628597 5.716002 0.000000 20 C 3.609908 2.541489 1.473669 4.242406 0.000000 21 C 4.740767 3.035274 2.509648 3.726740 1.406833 22 C 5.999183 4.416150 3.784176 2.458842 2.431247 23 C 6.348978 5.221660 4.284116 1.431892 2.810514 24 C 5.561342 4.957551 3.775660 2.458929 2.431416 25 C 4.174904 3.775166 2.495612 3.727757 1.406162 26 C 3.889846 6.286393 5.796311 10.343684 6.805595 27 C 4.901013 7.280679 6.597896 10.583166 7.416711 28 C 6.155725 8.573432 7.951388 11.922299 8.798252 29 C 6.608437 9.034894 8.599851 12.974214 9.597853 30 C 5.900919 8.261565 8.008501 12.790150 9.142279 31 C 4.557949 6.898777 6.653680 11.544024 7.810500 32 H 6.833664 8.035570 7.160745 9.049020 7.272383 33 H 5.770421 7.661043 7.277503 11.386531 8.152733 34 H 2.451158 4.215960 3.200560 7.137455 3.810647 35 H 2.123444 4.280973 4.347837 9.831536 5.720233 36 H 3.504429 1.079817 2.215843 6.623513 2.944669 37 H 4.848485 2.746034 2.735085 4.590910 2.165755 38 H 6.886122 5.077063 4.656515 2.681447 3.413510 39 H 6.200909 5.896225 4.644226 2.681871 3.413780 40 H 3.796685 4.048127 2.697311 4.599819 2.155381 41 H 4.922452 7.183109 6.325196 9.825163 6.957796 42 H 7.671662 10.100411 9.675371 13.992182 10.667581 43 H 6.543460 8.819335 8.707344 13.681976 9.916170 44 H 3.389507 5.159394 5.030071 9.921329 6.155065 45 H 2.579807 3.965908 3.575340 8.170038 4.519193 46 H 2.782619 4.823998 4.216172 8.613855 5.114206 47 H 2.696760 4.496251 4.407799 9.461451 5.596525 48 H 3.448076 5.727758 5.425909 10.279453 6.551775 21 22 23 24 25 21 C 0.000000 22 C 1.387729 0.000000 23 C 2.417937 1.406361 0.000000 24 C 2.795151 2.432272 1.405248 0.000000 25 C 2.419990 2.795365 2.418085 1.388888 0.000000 26 C 8.086562 9.129499 9.081918 7.965235 6.752094 27 C 8.756642 9.666776 9.419810 8.189972 7.102322 28 C 10.141541 11.052741 10.782295 9.530894 8.466732 29 C 10.905087 11.915818 11.771688 10.574746 9.429301 30 C 10.384201 11.494467 11.513098 10.410671 9.176566 31 C 9.027057 10.160279 10.239339 9.188769 7.923622 32 H 8.064419 8.523505 8.250185 7.470425 6.951013 33 H 9.169478 10.142426 10.212499 9.310744 8.246497 34 H 5.148048 6.041854 5.883951 4.757538 3.564299 35 H 6.827988 8.099732 8.429210 7.566271 6.188377 36 H 2.935520 4.259946 5.288601 5.300690 4.301784 37 H 1.084448 2.134244 3.394818 3.879382 3.408164 38 H 2.148552 1.084292 2.162184 3.414737 3.879636 39 H 3.879588 3.414980 2.161166 1.084441 2.149777 40 H 3.401858 3.878678 3.399616 2.143516 1.083331 41 H 8.315055 9.110830 8.732568 7.450932 6.464628 42 H 11.981777 12.981838 12.809136 11.591721 10.467813 43 H 11.111821 12.274353 12.376189 11.319686 10.052814 44 H 7.129578 8.289896 8.600505 7.814869 6.574809 45 H 5.471950 6.570696 6.861943 6.130712 4.938823 46 H 6.472832 7.462828 7.345306 6.185919 4.953793 47 H 6.794744 7.954135 8.114718 7.149037 5.834810 48 H 7.859892 8.965882 8.969995 7.854869 6.570003 26 27 28 29 30 26 C 0.000000 27 C 1.399548 0.000000 28 C 2.414866 1.389131 0.000000 29 C 2.837527 2.436855 1.388741 0.000000 30 C 2.453159 2.794236 2.386451 1.394495 0.000000 31 C 1.399411 2.384109 2.725378 2.400215 1.388032 32 H 5.650855 5.647081 6.463576 7.218170 7.222092 33 H 3.238225 3.796282 4.213724 4.188213 3.678159 34 H 3.210416 3.628300 5.015821 5.901919 5.657430 35 H 2.779428 4.058803 5.016917 5.077193 4.122917 36 H 7.339684 8.356058 9.643560 10.074339 9.256449 37 H 8.393366 9.203738 10.575266 11.225683 10.580960 38 H 10.109151 10.692085 12.080342 12.914025 12.446451 39 H 8.182639 8.223034 9.510817 10.647008 10.624501 40 H 5.929694 6.163485 7.505720 8.517542 8.356922 41 H 2.152233 1.081695 2.147929 3.409396 3.875778 42 H 3.921077 3.412622 2.151177 1.083763 2.167735 43 H 3.419283 3.877662 3.384523 2.167738 1.083998 44 H 2.763102 4.020009 4.962815 5.022517 4.082623 45 H 3.476524 4.508331 5.736136 6.163355 5.456382 46 H 3.343156 3.674689 4.752459 5.457532 5.239381 47 H 4.026970 4.747422 5.657648 5.979111 5.423494 48 H 2.687622 3.214673 3.948331 4.255514 3.864951 31 32 33 34 35 31 C 0.000000 32 H 6.486133 0.000000 33 H 3.161768 4.169346 0.000000 34 H 4.452677 5.081434 5.042761 0.000000 35 H 2.851421 7.158271 4.804774 3.490940 0.000000 36 H 7.896011 8.841080 8.575656 5.257604 5.224391 37 H 9.201254 8.522840 9.339364 5.679981 6.844146 38 H 11.096318 9.284908 10.979678 7.066498 8.968353 39 H 9.478963 7.514655 9.590129 5.037427 8.101243 40 H 7.162735 6.570051 7.663720 2.772591 5.646756 41 H 3.373543 5.322614 4.360838 3.192723 4.540547 42 H 3.394359 7.996743 4.952960 6.955405 6.083504 43 H 2.138615 8.003818 4.155229 6.577244 4.593349 44 H 2.832229 5.172532 2.675202 3.655722 2.565809 45 H 4.124975 4.622741 3.788103 2.567123 3.040396 46 H 4.264522 7.489982 6.343925 2.673706 3.066857 47 H 4.446357 8.654616 6.894947 3.899133 2.515321 48 H 3.082619 7.938332 5.820534 3.765850 2.478751 36 37 38 39 40 36 H 0.000000 37 H 2.311781 0.000000 38 H 4.717205 2.457162 0.000000 39 H 6.314781 4.963792 4.310961 0.000000 40 H 4.775826 4.305618 4.962957 2.471978 0.000000 41 H 8.259561 8.872260 10.157898 7.381942 5.480449 42 H 11.135885 12.308056 13.985419 11.623025 9.535990 43 H 9.765156 11.225648 13.195102 11.585969 9.275146 44 H 6.049320 7.146845 9.099755 8.324848 6.128346 45 H 4.870754 5.583251 7.392591 6.692965 4.617990 46 H 5.834322 6.906636 8.486156 6.411607 4.079047 47 H 5.386608 6.978059 8.880445 7.568405 5.183671 48 H 6.722785 8.138254 9.953266 8.119917 5.736323 41 42 43 44 45 41 H 0.000000 42 H 4.293520 0.000000 43 H 4.959321 2.527284 0.000000 44 H 4.506697 6.023233 4.557851 0.000000 45 H 4.587710 7.222419 6.105813 1.770769 0.000000 46 H 3.520314 6.410094 6.071289 4.785973 4.435778 47 H 4.919633 6.891042 6.000275 4.919490 4.847771 48 H 3.579734 5.150056 4.557872 4.434171 4.762057 46 47 48 46 H 0.000000 47 H 1.774676 0.000000 48 H 1.774550 1.770188 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268260 0.0712606 0.0648396 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2248963970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= -0.000597 0.000537 -0.000849 Rot= 1.000000 -0.000022 -0.000009 0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3694. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1370 739. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3694. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3661 731. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399322 A.U. after 8 cycles NFock= 8 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 -0.000014368 0.000027038 0.000026242 2 9 0.000033698 -0.000015694 -0.000009837 3 9 0.000071029 -0.000025593 -0.000038014 4 8 0.000065246 -0.000045639 0.000051740 5 7 0.000039460 0.000105923 -0.000050978 6 7 0.000004086 -0.000005511 0.000021295 7 7 0.000057596 0.000071047 -0.000016011 8 7 -0.000030049 0.000004075 0.000032732 9 7 0.000037793 0.000040047 0.000095853 10 6 -0.000014521 -0.000058804 0.000021598 11 6 -0.000046106 -0.000059888 -0.000010186 12 6 -0.000053138 -0.000051663 0.000027269 13 6 -0.000030337 0.000023033 -0.000073521 14 6 -0.000079921 -0.000017474 -0.000027241 15 6 0.000013655 -0.000004485 -0.000007433 16 6 0.000040076 -0.000019995 -0.000010518 17 6 -0.000003891 -0.000011452 -0.000056861 18 6 0.000027327 0.000000112 0.000030595 19 6 -0.000033118 -0.000102807 -0.000172175 20 6 -0.000004663 0.000004136 -0.000017978 21 6 -0.000032734 0.000010451 -0.000014420 22 6 0.000033359 -0.000011584 0.000037024 23 6 -0.000035260 0.000059109 0.000073208 24 6 0.000069445 -0.000029924 0.000002312 25 6 -0.000027107 0.000017701 0.000008356 26 6 -0.000057804 0.000016912 0.000014788 27 6 0.000012521 0.000016381 -0.000015490 28 6 -0.000067063 0.000027582 0.000065180 29 6 -0.000005597 -0.000010968 -0.000012235 30 6 -0.000003103 0.000009272 -0.000015552 31 6 -0.000003956 0.000018908 0.000057567 32 1 -0.000000741 -0.000002218 -0.000006042 33 1 -0.000013926 -0.000009434 0.000019186 34 1 0.000044280 0.000003378 -0.000016144 35 1 0.000011223 0.000004668 0.000020613 36 1 -0.000002733 0.000010017 -0.000012744 37 1 0.000012683 -0.000014329 -0.000005104 38 1 0.000002006 0.000002732 -0.000018898 39 1 -0.000018408 0.000007549 0.000003672 40 1 -0.000003784 -0.000008384 0.000007200 41 1 0.000001497 -0.000012372 -0.000013372 42 1 -0.000006853 0.000002783 0.000001622 43 1 0.000012128 -0.000002881 0.000000281 44 1 0.000029549 0.000002237 -0.000011157 45 1 -0.000002512 0.000020121 -0.000006137 46 1 -0.000015158 -0.000003021 -0.000009365 47 1 -0.000000008 0.000013368 0.000000830 48 1 -0.000011797 0.000005540 0.000028250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172175 RMS 0.000035882 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 0.000134891 RMS 0.000023004 Search for a local minimum. Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -7.66D-07 DEPred=-1.21D-06 R= 6.33D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 3.5676D-01 3.2743D-02 Trust test= 6.33D-01 RLast= 1.09D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00184 0.00232 0.00338 0.00713 0.00877 Eigenvalues --- 0.00903 0.01085 0.01203 0.01501 0.01557 Eigenvalues --- 0.01728 0.01742 0.01891 0.02017 0.02020 Eigenvalues --- 0.02082 0.02092 0.02101 0.02121 0.02128 Eigenvalues --- 0.02129 0.02132 0.02158 0.02161 0.02168 Eigenvalues --- 0.02180 0.02189 0.02197 0.02213 0.02226 Eigenvalues --- 0.02243 0.02311 0.02426 0.02446 0.02501 Eigenvalues --- 0.02880 0.04345 0.04431 0.04955 0.05090 Eigenvalues --- 0.05430 0.05512 0.05583 0.05962 0.06147 Eigenvalues --- 0.07020 0.07969 0.08025 0.09682 0.12741 Eigenvalues --- 0.15687 0.15943 0.15987 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16022 0.16066 0.16542 0.17768 Eigenvalues --- 0.18263 0.19085 0.20474 0.22019 0.22047 Eigenvalues --- 0.22382 0.22905 0.22983 0.23357 0.23651 Eigenvalues --- 0.23854 0.24226 0.24617 0.24808 0.24997 Eigenvalues --- 0.25000 0.25012 0.25039 0.25257 0.25715 Eigenvalues --- 0.26651 0.27866 0.28214 0.28614 0.29057 Eigenvalues --- 0.30003 0.31930 0.32270 0.34289 0.34427 Eigenvalues --- 0.34481 0.34576 0.34790 0.34938 0.35219 Eigenvalues --- 0.35309 0.35383 0.35393 0.35421 0.35465 Eigenvalues --- 0.35527 0.35701 0.35809 0.35912 0.35952 Eigenvalues --- 0.37173 0.38136 0.40537 0.41148 0.41866 Eigenvalues --- 0.42428 0.42535 0.44421 0.44775 0.45106 Eigenvalues --- 0.46038 0.46076 0.46198 0.46386 0.46694 Eigenvalues --- 0.47173 0.47489 0.48157 0.49069 0.50685 Eigenvalues --- 0.51170 0.52088 0.52795 0.54353 0.58460 Eigenvalues --- 0.62031 0.63502 1.25472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.21399818D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66413 0.23217 0.04222 0.03764 0.02384 Iteration 1 RMS(Cart)= 0.00173182 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000004 Iteration 3 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 3.31177 0.00000 0.00005 -0.00011 -0.00005 3.31172 R2 3.26303 -0.00003 -0.00002 -0.00006 -0.00008 3.26296 R3 2.57746 -0.00004 -0.00004 0.00000 -0.00004 2.57743 R4 2.55682 0.00009 0.00010 -0.00003 0.00006 2.55689 R5 2.67191 0.00012 0.00008 0.00011 0.00019 2.67209 R6 1.84935 -0.00002 0.00005 -0.00014 -0.00009 1.84926 R7 2.57357 0.00000 0.00001 -0.00004 -0.00003 2.57354 R8 2.55265 -0.00005 -0.00007 0.00006 -0.00001 2.55264 R9 2.74869 0.00004 0.00003 0.00008 0.00011 2.74880 R10 2.50401 -0.00002 0.00000 -0.00001 -0.00001 2.50399 R11 2.57684 0.00005 -0.00001 0.00010 0.00009 2.57693 R12 2.50543 0.00006 0.00006 -0.00002 0.00004 2.50547 R13 2.46835 0.00002 -0.00005 0.00012 0.00007 2.46843 R14 2.61983 0.00001 0.00001 0.00000 0.00001 2.61984 R15 2.20016 0.00007 -0.00001 0.00006 0.00005 2.20022 R16 2.04396 -0.00001 0.00001 -0.00005 -0.00003 2.04393 R17 2.04188 -0.00001 0.00002 -0.00007 -0.00005 2.04183 R18 2.95337 0.00001 0.00000 0.00002 0.00002 2.95339 R19 2.06057 -0.00002 0.00003 -0.00011 -0.00008 2.06048 R20 2.06004 -0.00001 0.00002 -0.00008 -0.00006 2.05999 R21 2.97899 0.00006 -0.00014 0.00037 0.00023 2.97923 R22 2.89507 -0.00003 -0.00006 0.00008 0.00002 2.89509 R23 2.91598 -0.00001 0.00002 -0.00007 -0.00005 2.91593 R24 2.85522 0.00001 0.00002 -0.00004 -0.00002 2.85520 R25 2.06443 -0.00001 0.00005 -0.00012 -0.00008 2.06435 R26 2.06397 -0.00001 0.00003 -0.00009 -0.00006 2.06391 R27 2.06548 -0.00001 0.00004 -0.00012 -0.00008 2.06540 R28 2.06423 -0.00003 0.00001 -0.00008 -0.00008 2.06416 R29 2.59497 0.00000 0.00000 0.00000 0.00000 2.59497 R30 2.04056 -0.00001 0.00002 -0.00006 -0.00005 2.04051 R31 2.78483 0.00001 -0.00002 0.00006 0.00004 2.78487 R32 2.70588 -0.00002 0.00004 -0.00012 -0.00008 2.70580 R33 2.65853 0.00001 -0.00002 0.00007 0.00005 2.65858 R34 2.65726 -0.00001 -0.00006 0.00012 0.00006 2.65732 R35 2.62243 0.00004 0.00004 -0.00004 0.00001 2.62243 R36 2.04931 -0.00002 0.00002 -0.00010 -0.00007 2.04924 R37 2.65764 -0.00001 -0.00004 0.00008 0.00004 2.65768 R38 2.04902 -0.00002 0.00000 -0.00006 -0.00005 2.04896 R39 2.65553 0.00000 -0.00002 0.00005 0.00003 2.65557 R40 2.62462 0.00003 0.00004 -0.00004 0.00000 2.62462 R41 2.04930 -0.00002 0.00000 -0.00004 -0.00005 2.04925 R42 2.04720 -0.00001 0.00002 -0.00007 -0.00005 2.04715 R43 2.64476 0.00002 0.00001 0.00000 0.00002 2.64478 R44 2.64450 -0.00003 0.00000 -0.00006 -0.00006 2.64444 R45 2.62508 -0.00002 -0.00003 0.00002 -0.00001 2.62507 R46 2.04411 0.00000 0.00000 -0.00001 -0.00001 2.04410 R47 2.62434 0.00000 -0.00003 0.00006 0.00003 2.62437 R48 2.63521 0.00000 0.00003 -0.00007 -0.00004 2.63518 R49 2.04801 0.00000 0.00000 -0.00002 -0.00002 2.04800 R50 2.62300 0.00002 0.00002 0.00000 0.00002 2.62302 R51 2.04846 -0.00001 0.00002 -0.00007 -0.00005 2.04841 A1 1.55939 -0.00001 -0.00004 0.00002 -0.00002 1.55937 A2 1.86034 0.00007 0.00004 0.00026 0.00030 1.86064 A3 1.90935 0.00003 0.00003 0.00003 0.00006 1.90941 A4 2.11328 -0.00002 -0.00010 0.00013 0.00003 2.11331 A5 2.26041 -0.00001 0.00006 -0.00014 -0.00008 2.26033 A6 1.78758 -0.00001 -0.00004 0.00000 -0.00004 1.78754 A7 1.78663 -0.00004 -0.00004 -0.00002 -0.00006 1.78657 A8 1.96491 0.00001 0.00004 -0.00008 -0.00004 1.96487 A9 2.01068 0.00002 0.00004 0.00001 0.00005 2.01073 A10 2.12185 -0.00001 0.00000 -0.00004 -0.00004 2.12181 A11 2.15063 -0.00001 -0.00004 0.00003 -0.00001 2.15062 A12 1.93053 0.00000 0.00001 -0.00001 0.00000 1.93053 A13 2.14610 -0.00002 0.00004 -0.00016 -0.00013 2.14597 A14 2.20650 0.00002 -0.00005 0.00018 0.00013 2.20663 A15 1.97751 0.00001 -0.00003 0.00009 0.00007 1.97757 A16 1.89290 -0.00002 -0.00004 -0.00012 -0.00016 1.89274 A17 1.85811 0.00000 -0.00015 0.00037 0.00022 1.85833 A18 1.92565 0.00000 0.00009 -0.00022 -0.00013 1.92551 A19 1.91158 0.00001 0.00003 0.00006 0.00009 1.91167 A20 1.89542 0.00000 0.00010 -0.00017 -0.00007 1.89534 A21 1.91622 0.00001 -0.00008 0.00016 0.00008 1.91630 A22 1.92302 0.00003 0.00012 0.00008 0.00021 1.92323 A23 1.87038 -0.00001 -0.00009 0.00033 0.00025 1.87063 A24 1.90658 -0.00001 -0.00007 -0.00004 -0.00010 1.90648 A25 1.91855 -0.00003 0.00006 -0.00037 -0.00030 1.91825 A26 1.92890 0.00001 0.00005 -0.00017 -0.00012 1.92878 A27 1.94997 0.00000 0.00011 -0.00006 0.00005 1.95003 A28 1.93426 0.00004 0.00012 -0.00009 0.00003 1.93429 A29 1.88121 -0.00002 -0.00015 0.00016 0.00001 1.88122 A30 1.91034 -0.00001 -0.00011 0.00028 0.00017 1.91051 A31 1.89754 0.00001 0.00004 -0.00011 -0.00007 1.89747 A32 1.88896 -0.00002 -0.00001 -0.00019 -0.00020 1.88876 A33 1.92658 0.00003 -0.00001 0.00018 0.00018 1.92676 A34 1.92372 -0.00001 0.00002 -0.00014 -0.00012 1.92360 A35 1.93238 -0.00002 -0.00001 -0.00009 -0.00009 1.93229 A36 1.89559 0.00000 -0.00002 0.00004 0.00002 1.89561 A37 1.89623 0.00000 0.00001 0.00005 0.00006 1.89629 A38 1.88839 0.00001 0.00000 -0.00005 -0.00005 1.88834 A39 1.98019 0.00000 0.00000 0.00003 0.00003 1.98022 A40 2.14121 -0.00009 -0.00018 0.00012 -0.00006 2.14115 A41 2.16143 0.00009 0.00018 -0.00016 0.00002 2.16144 A42 1.93117 0.00003 0.00005 0.00001 0.00006 1.93123 A43 2.10377 -0.00003 -0.00002 -0.00008 -0.00010 2.10367 A44 2.24799 -0.00001 -0.00002 0.00006 0.00004 2.24803 A45 1.98903 -0.00003 -0.00006 0.00003 -0.00003 1.98901 A46 2.08796 0.00003 0.00002 0.00004 0.00006 2.08802 A47 2.20612 0.00000 0.00003 -0.00007 -0.00003 2.20608 A48 2.11520 0.00000 0.00001 -0.00003 -0.00002 2.11518 A49 2.09631 0.00001 0.00002 0.00000 0.00002 2.09633 A50 2.07167 -0.00002 -0.00003 0.00003 0.00000 2.07167 A51 2.11035 0.00000 0.00001 -0.00001 0.00000 2.11035 A52 2.09805 0.00000 -0.00003 0.00008 0.00005 2.09810 A53 2.07466 0.00000 0.00002 -0.00007 -0.00005 2.07461 A54 2.09177 0.00000 0.00002 -0.00008 -0.00005 2.09172 A55 2.09827 0.00000 0.00002 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1.03177 -0.00002 -0.00040 -0.00005 -0.00045 1.03132 D45 1.00244 0.00001 -0.00045 0.00047 0.00002 1.00245 D46 3.13791 0.00002 -0.00043 0.00072 0.00029 3.13820 D47 -1.08121 0.00001 -0.00046 0.00053 0.00007 -1.08114 D48 -0.00845 0.00002 0.00007 0.00043 0.00050 -0.00794 D49 -3.13838 0.00003 0.00024 0.00038 0.00062 -3.13776 D50 2.07319 0.00001 -0.00004 0.00061 0.00057 2.07376 D51 -1.05675 0.00002 0.00013 0.00056 0.00069 -1.05606 D52 -2.10414 -0.00002 -0.00005 0.00022 0.00017 -2.10397 D53 1.04911 -0.00001 0.00011 0.00017 0.00029 1.04940 D54 1.01127 0.00002 -0.00027 0.00049 0.00022 1.01149 D55 3.10528 0.00002 -0.00028 0.00057 0.00029 3.10557 D56 -1.08915 0.00001 -0.00027 0.00036 0.00009 -1.08906 D57 -1.13785 -0.00002 -0.00042 0.00045 0.00003 -1.13781 D58 0.95616 -0.00002 -0.00043 0.00053 0.00010 0.95626 D59 3.04492 -0.00003 -0.00042 0.00033 -0.00010 3.04482 D60 3.08525 0.00000 -0.00037 0.00058 0.00022 3.08546 D61 -1.10393 0.00001 -0.00038 0.00066 0.00028 -1.10365 D62 0.98483 -0.00001 -0.00037 0.00046 0.00009 0.98492 D63 2.35893 -0.00001 0.00074 -0.00102 -0.00028 2.35865 D64 -0.81331 -0.00001 0.00080 -0.00150 -0.00070 -0.81402 D65 -1.76586 0.00001 0.00089 -0.00097 -0.00008 -1.76594 D66 1.34508 0.00001 0.00095 -0.00145 -0.00050 1.34458 D67 0.29957 0.00000 0.00087 -0.00105 -0.00018 0.29939 D68 -2.87267 0.00000 0.00092 -0.00153 -0.00061 -2.87328 D69 -0.01154 -0.00001 -0.00041 0.00069 0.00027 -0.01127 D70 -3.13992 -0.00001 -0.00028 0.00043 0.00014 -3.13978 D71 3.10593 0.00000 -0.00004 0.00020 0.00015 3.10609 D72 -0.02245 0.00000 0.00009 -0.00006 0.00002 -0.02242 D73 2.88061 0.00001 -0.00033 0.00100 0.00067 2.88129 D74 -0.26282 0.00001 -0.00032 0.00102 0.00070 -0.26211 D75 -0.27487 0.00001 -0.00046 0.00127 0.00081 -0.27406 D76 2.86488 0.00001 -0.00045 0.00129 0.00084 2.86572 D77 3.13038 0.00000 0.00000 0.00011 0.00011 3.13049 D78 -0.02885 0.00000 -0.00003 0.00024 0.00021 -0.02864 D79 -0.00940 0.00000 0.00000 0.00009 0.00008 -0.00932 D80 3.11455 0.00000 -0.00004 0.00022 0.00018 3.11473 D81 -3.13345 0.00000 0.00000 -0.00010 -0.00010 -3.13355 D82 -0.00053 0.00000 0.00002 -0.00021 -0.00019 -0.00071 D83 0.00635 0.00000 0.00001 -0.00008 -0.00007 0.00628 D84 3.13927 0.00000 0.00003 -0.00018 -0.00016 3.13911 D85 0.00611 0.00000 -0.00001 -0.00006 -0.00007 0.00604 D86 3.13869 0.00000 -0.00002 0.00003 0.00001 3.13870 D87 -3.11808 0.00000 0.00003 -0.00019 -0.00016 -3.11824 D88 0.01451 0.00000 0.00002 -0.00010 -0.00008 0.01442 D89 3.13881 0.00000 -0.00002 0.00008 0.00006 3.13887 D90 0.00036 0.00000 0.00001 0.00002 0.00004 0.00040 D91 0.00620 0.00000 -0.00001 -0.00001 -0.00002 0.00618 D92 -3.13225 0.00000 0.00002 -0.00006 -0.00004 -3.13229 D93 3.14138 0.00000 0.00002 -0.00007 -0.00005 3.14133 D94 0.00339 0.00000 0.00000 0.00001 0.00002 0.00340 D95 -0.00336 0.00000 -0.00001 -0.00002 -0.00003 -0.00339 D96 -3.14135 0.00000 -0.00003 0.00006 0.00004 -3.14132 D97 -0.00006 0.00000 0.00000 0.00005 0.00004 -0.00001 D98 -3.13295 0.00000 -0.00002 0.00015 0.00013 -3.13282 D99 3.13792 0.00000 0.00002 -0.00004 -0.00002 3.13790 D100 0.00503 0.00000 0.00000 0.00007 0.00007 0.00510 D101 -3.13040 0.00000 0.00011 -0.00006 0.00005 -3.13036 D102 0.01166 0.00001 0.00010 0.00014 0.00024 0.01190 D103 0.00019 0.00000 -0.00005 -0.00001 -0.00006 0.00012 D104 -3.14094 0.00000 -0.00006 0.00019 0.00013 -3.14081 D105 -0.00827 -0.00001 -0.00022 0.00020 -0.00002 -0.00830 D106 3.13093 0.00000 -0.00008 0.00010 0.00002 3.13094 D107 -3.13862 0.00000 -0.00006 0.00014 0.00009 -3.13854 D108 0.00058 0.00001 0.00008 0.00005 0.00013 0.00070 D109 3.14084 0.00000 0.00000 0.00000 0.00001 3.14084 D110 -0.00079 0.00000 -0.00001 -0.00007 -0.00008 -0.00087 D111 -0.00123 0.00000 0.00001 -0.00021 -0.00019 -0.00142 D112 3.14033 -0.00001 0.00000 -0.00028 -0.00028 3.14006 D113 -3.14101 0.00000 0.00003 0.00005 0.00008 -3.14093 D114 0.00059 0.00000 0.00000 -0.00002 -0.00002 0.00058 D115 0.00062 0.00001 0.00004 0.00012 0.00016 0.00078 D116 -3.14097 0.00000 0.00001 0.00006 0.00007 -3.14090 D117 0.00014 0.00000 -0.00001 -0.00009 -0.00010 0.00004 D118 -3.14089 0.00000 0.00000 -0.00012 -0.00012 -3.14100 D119 -3.14146 0.00000 0.00001 -0.00002 0.00000 -3.14147 D120 0.00070 0.00000 0.00003 -0.00005 -0.00002 0.00067 D121 3.13849 0.00000 0.00008 -0.00009 -0.00001 3.13848 D122 -0.00075 0.00000 -0.00005 0.00000 -0.00005 -0.00079 D123 -0.00366 0.00000 0.00007 -0.00006 0.00001 -0.00364 D124 3.14029 0.00000 -0.00006 0.00004 -0.00003 3.14026 Item Value Threshold Converged? Maximum Force 0.000135 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.009541 0.000006 NO RMS Displacement 0.001732 0.000004 NO Predicted change in Energy=-5.315854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977850 7.979264 6.708095 2 9 0 -1.990573 10.824348 2.786181 3 9 0 2.388217 9.339034 -0.083608 4 8 0 1.104640 8.427015 4.470702 5 7 0 1.120105 11.246333 5.077043 6 7 0 2.163473 10.972186 5.908239 7 7 0 2.660863 12.730707 4.561171 8 7 0 -0.490801 7.368534 6.504093 9 7 0 3.757298 4.165293 12.008443 10 6 0 3.055306 11.887251 5.557438 11 6 0 1.439499 12.294041 4.286504 12 6 0 -0.096032 10.448978 5.110160 13 6 0 -0.041830 9.199339 4.173130 14 6 0 -1.346429 8.338558 4.379421 15 6 0 -1.370309 7.106077 3.451298 16 6 0 -1.471828 7.889130 5.816476 17 6 0 -2.190495 7.269334 8.070996 18 6 0 -0.870307 7.016499 7.790185 19 6 0 2.974182 4.648777 11.295295 20 6 0 0.118125 6.414654 8.702624 21 6 0 -0.124207 6.329676 10.085846 22 6 0 0.804940 5.749954 10.938143 23 6 0 2.010756 5.244858 10.419688 24 6 0 2.268122 5.330603 9.040856 25 6 0 1.329225 5.909719 8.196993 26 6 0 0.080619 9.647021 2.713109 27 6 0 1.194189 9.283309 1.947319 28 6 0 1.298447 9.707539 0.628672 29 6 0 0.330326 10.492380 0.015964 30 6 0 -0.785206 10.862808 0.766253 31 6 0 -0.886805 10.438550 2.083957 32 1 0 4.020301 11.952351 6.041594 33 1 0 0.763248 12.701351 3.548775 34 1 0 0.928245 7.981944 5.324182 35 1 0 -2.204769 8.971747 4.143468 36 1 0 -2.740897 7.064096 8.977025 37 1 0 -1.038904 6.733694 10.505422 38 1 0 0.607763 5.692800 12.002795 39 1 0 3.197094 4.941580 8.638819 40 1 0 1.526290 5.967334 7.133321 41 1 0 1.970923 8.671384 2.385827 42 1 0 0.447627 10.802845 -1.015722 43 1 0 -1.574477 11.473840 0.343540 44 1 0 -0.935917 11.089347 4.839220 45 1 0 -0.225101 10.124773 6.142898 46 1 0 -0.491300 6.481603 3.625148 47 1 0 -2.265667 6.508387 3.640162 48 1 0 -1.379481 7.412165 2.402797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944757 0.000000 3 F 8.761899 5.442027 0.000000 4 O 4.676871 4.262061 4.818827 0.000000 5 N 5.488834 3.886186 5.646080 2.883824 0.000000 6 N 6.002544 5.198577 6.214494 3.108944 1.361859 7 N 7.679881 5.331103 5.757756 4.577312 2.200778 8 N 2.569050 5.292904 7.454490 2.792936 4.434953 9 N 9.380953 12.744848 13.223452 9.056291 10.253790 10 C 7.279790 5.854103 6.225739 4.118171 2.094411 11 C 6.632826 4.021985 5.360039 3.885866 1.350799 12 C 4.117979 3.021765 5.863335 2.436976 1.454600 13 C 4.066305 2.891692 4.903516 1.414011 2.521376 14 C 2.865894 3.022001 5.904842 2.454362 3.876289 15 C 3.735421 3.827877 5.622114 2.984867 5.097737 16 C 1.752487 4.250564 7.198136 2.956115 4.305310 17 C 1.726681 6.372391 9.578405 5.016000 5.978323 18 C 2.557259 6.387078 8.832258 4.112048 5.405032 19 C 8.219564 11.627187 12.321579 8.021554 9.253756 20 C 4.001401 7.674393 9.534317 4.788734 6.123228 21 C 4.719493 8.773283 10.898913 6.118720 7.128109 22 C 6.096936 10.000942 11.699028 7.006016 8.041268 23 C 6.792576 10.267024 11.279362 6.807173 8.084233 24 C 6.322768 9.350864 9.966834 5.641609 7.212878 25 C 5.005070 8.028171 9.024967 4.502495 6.185246 26 C 5.300524 2.383543 3.638886 2.371954 3.037518 27 C 6.463082 3.636097 2.356580 2.666219 3.695149 28 C 7.631057 4.088981 1.353048 4.054442 4.710382 29 C 7.876827 3.629171 2.361151 4.970915 5.177521 30 C 6.959023 2.352552 3.621431 4.819497 4.728659 31 C 5.639433 1.363915 4.078363 3.702524 3.693070 32 H 8.074884 6.928255 6.856473 4.837022 3.136870 33 H 6.802589 3.418804 5.209598 4.385938 2.140100 34 H 4.144007 4.800021 5.763454 0.978586 3.279347 35 H 2.856569 2.306564 6.252887 3.369867 4.135226 36 H 2.457992 7.282103 10.657309 6.078869 6.899877 37 H 4.441919 8.787821 11.430683 6.624194 7.381905 38 H 6.791051 10.864165 12.749360 8.028402 8.892146 39 H 7.147387 9.786328 9.801664 5.822355 7.533262 40 H 4.951359 7.406520 8.012200 3.649296 5.679885 41 H 6.606919 4.526476 2.591911 2.270874 3.820588 42 H 8.908639 4.516609 2.603357 6.014739 6.145787 43 H 7.395206 2.561537 4.521370 5.787424 5.451475 44 H 4.163508 2.323250 6.192552 3.374565 2.075676 45 H 3.535574 3.856662 6.798249 2.728888 2.050249 46 H 4.234440 4.670238 5.496491 2.654546 5.235196 47 H 3.476046 4.408229 6.598308 3.966093 5.998017 48 H 4.627308 3.487608 4.908216 3.387773 5.300978 6 7 8 9 10 6 N 0.000000 7 N 2.270328 0.000000 8 N 4.515143 6.516197 0.000000 9 N 9.278284 11.403085 7.655388 0.000000 10 C 1.325056 1.363653 5.821497 10.086471 0.000000 11 C 2.213925 1.325839 5.736234 11.448890 2.095610 12 C 2.452762 3.620518 3.404118 10.095502 3.492796 13 C 3.319179 4.463820 2.997800 10.058186 4.328213 14 C 4.646793 5.948310 2.487423 10.082962 5.775484 15 C 5.785410 7.008468 3.187785 10.400255 6.847008 16 C 4.767501 6.488127 1.306235 8.919146 6.045413 17 C 6.111110 8.104390 2.313869 7.779126 7.427083 18 C 5.328507 7.453044 1.386358 6.880247 6.642275 19 C 8.346443 10.524456 6.508364 1.164305 9.237158 20 C 5.723908 7.969296 2.472694 5.406630 6.961936 21 C 6.651223 8.902350 3.747342 4.842212 7.842348 22 C 7.376804 9.635410 4.894849 3.517543 8.466554 23 C 7.292378 9.528000 5.108784 2.596153 8.297828 24 C 6.453812 8.659293 4.266144 3.518830 7.466156 25 C 5.618090 7.843363 2.882108 4.844142 6.758513 26 C 4.037722 4.425168 4.459773 11.400462 4.685894 27 C 4.413695 4.568140 5.222044 11.575398 4.824648 28 C 5.497402 5.143955 6.572132 12.894248 5.668371 29 C 6.189471 5.576775 7.247654 13.985554 6.330807 30 C 5.928465 5.455808 6.724539 13.851999 6.225309 31 C 4.920783 4.896583 5.396241 12.626040 5.450142 32 H 2.103882 2.155356 6.447893 9.813803 1.081601 33 H 3.243102 2.150988 6.224586 12.385257 3.154523 34 H 3.287621 5.112230 1.944776 8.200593 4.453113 35 H 5.118370 6.162681 3.328743 10.977526 6.178015 36 H 6.981651 8.988284 3.357232 7.734280 8.279635 37 H 7.025248 9.218815 4.088285 5.644405 8.234333 38 H 8.211927 10.446296 5.852405 3.500412 9.268458 39 H 6.700197 8.808249 4.903848 3.502972 7.599826 40 H 5.191856 7.324372 2.535339 5.656108 6.314010 41 H 4.211669 4.656849 4.971681 10.774541 4.645084 42 H 7.135408 6.302127 8.320021 14.987992 7.154185 43 H 6.722336 6.107883 7.481998 14.761864 6.985022 44 H 3.280663 3.963357 4.100534 11.016649 4.133080 45 H 2.545281 4.197801 2.792474 9.261724 3.769636 46 H 5.694353 7.061415 3.012469 9.679644 6.747829 47 H 6.684830 7.989757 3.477370 10.573283 7.805183 48 H 6.124900 7.019248 4.196699 11.366491 7.045956 11 12 13 14 15 11 C 0.000000 12 C 2.537819 0.000000 13 C 3.432838 1.562869 0.000000 14 C 4.838996 2.559559 1.576540 0.000000 15 C 5.958822 3.943423 2.582178 1.543046 0.000000 16 C 5.497262 2.990739 2.542072 1.510906 2.493501 17 C 7.262708 4.823221 4.851293 3.934897 4.694782 18 C 6.742658 4.423115 4.305142 3.688881 4.368521 19 C 10.484678 9.018006 8.973805 8.950501 9.297377 20 C 7.470967 5.406240 5.319433 4.953423 5.501811 21 C 8.464703 6.459635 6.572819 6.171929 6.795057 22 C 9.352649 7.540421 7.640724 7.371979 7.913509 23 C 9.361264 7.727387 7.672712 7.571426 7.965815 24 C 8.472305 6.872943 6.633079 6.621309 6.901713 25 C 7.487567 5.671399 5.375208 5.256637 5.589310 26 C 3.365835 2.533810 1.532017 2.554435 3.017699 27 C 3.820533 3.609296 2.547358 3.641760 3.684962 28 C 4.482145 4.751635 3.823322 4.789321 4.675155 29 C 4.765896 5.112192 4.369496 5.146865 5.114756 30 C 4.403398 4.417663 3.863489 4.443174 4.654550 31 C 3.702129 3.127833 2.571823 3.144897 3.634387 32 H 3.139686 4.480168 5.250823 6.680128 7.697706 33 H 1.080491 2.872189 3.647199 4.916774 5.989044 34 H 4.464565 2.679776 1.935979 2.488751 3.091631 35 H 4.933436 2.750177 2.175083 1.092406 2.157811 36 H 8.174902 5.779738 5.909452 4.970589 5.693324 37 H 8.702579 6.618246 6.868149 6.340192 7.071716 38 H 10.188685 8.403866 8.603571 8.302693 8.890344 39 H 8.722985 7.323083 6.968609 7.094048 7.242692 40 H 6.938237 5.177861 4.654845 4.632405 4.821236 41 H 4.125364 3.854106 2.743057 3.884586 3.840474 42 H 5.596524 6.160131 5.452980 6.196686 6.076615 43 H 5.030283 5.094782 4.710427 5.115695 5.364437 44 H 2.720181 1.090362 2.194356 2.819003 4.240455 45 H 3.304968 1.090098 2.184033 2.749144 4.203420 46 H 6.160343 4.254593 2.808629 2.179095 1.092176 47 H 6.900711 4.732490 3.531392 2.177390 1.092964 48 H 5.943713 4.266062 2.849102 2.183195 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.446117 0.000000 18 C 2.240276 1.373200 0.000000 19 C 7.764299 6.628523 5.715942 0.000000 20 C 3.609969 2.541487 1.473689 4.242326 0.000000 21 C 4.740832 3.035148 2.509671 3.726688 1.406858 22 C 5.999267 4.416070 3.784207 2.458813 2.431272 23 C 6.349025 5.221625 4.284101 1.431848 2.810478 24 C 5.561466 4.957678 3.775733 2.458842 2.431472 25 C 4.175024 3.775296 2.495676 3.727644 1.406196 26 C 3.889879 6.286359 5.796603 10.344518 6.806166 27 C 4.901201 7.280908 6.598459 10.584513 7.417631 28 C 6.155839 8.573550 7.951884 11.923758 8.799145 29 C 6.608375 9.034717 8.600104 12.975399 9.598487 30 C 5.900760 8.261184 8.008555 12.790930 9.142651 31 C 4.557795 6.898419 6.653702 11.544585 7.810786 32 H 6.835490 8.038850 7.165071 9.057479 7.278334 33 H 5.770226 7.660410 7.278434 11.390379 8.154808 34 H 2.451799 4.216556 3.201257 7.137931 3.811373 35 H 2.123257 4.280641 4.347681 9.831492 5.720180 36 H 3.504324 1.079793 2.215843 6.623464 2.944669 37 H 4.848573 2.745815 2.735125 4.590821 2.165775 38 H 6.886152 5.076883 4.656495 2.681507 3.413494 39 H 6.201007 5.896353 4.644267 2.681844 3.413805 40 H 3.796852 4.048324 2.697386 4.599675 2.155396 41 H 4.922785 7.183613 6.326004 9.826827 6.958996 42 H 7.671570 10.100190 9.675607 13.993469 10.668226 43 H 6.543219 8.818783 8.707253 13.682570 9.916377 44 H 3.388749 5.158570 5.029969 9.922234 6.155457 45 H 2.580500 3.966595 3.576481 8.171239 4.520508 46 H 2.782892 4.824246 4.216313 8.613940 5.114356 47 H 2.696845 4.496330 4.407709 9.461249 5.596407 48 H 3.448077 5.727708 5.425843 10.279456 6.551769 21 22 23 24 25 21 C 0.000000 22 C 1.387733 0.000000 23 C 2.417922 1.406381 0.000000 24 C 2.795244 2.432376 1.405265 0.000000 25 C 2.420040 2.795407 2.418036 1.388887 0.000000 26 C 8.087272 9.130331 9.082721 7.965990 6.752735 27 C 8.757725 9.668042 9.421089 8.191183 7.103364 28 C 10.142585 11.054013 10.783641 9.532191 8.467814 29 C 10.905835 11.916789 11.772758 10.575806 9.430155 30 C 10.384653 11.495093 11.513799 10.411395 9.177135 31 C 9.027438 10.160785 10.239859 9.189294 7.924034 32 H 8.071394 8.531381 8.258114 7.477516 6.957086 33 H 9.171647 10.145265 10.215919 9.314264 8.249396 34 H 5.148892 6.042644 5.884527 4.757998 3.564821 35 H 6.827967 8.099747 8.429193 7.566313 6.188392 36 H 2.935289 4.259802 5.288583 5.300881 4.301968 37 H 1.084409 2.134186 3.394761 3.879437 3.408198 38 H 2.148507 1.084264 2.162237 3.414830 3.879650 39 H 3.879657 3.415077 2.161219 1.084417 2.149752 40 H 3.401886 3.878694 3.399542 2.143462 1.083306 41 H 8.316457 9.112430 8.734163 7.452419 6.465928 42 H 11.982531 12.982845 12.810277 11.592859 10.468716 43 H 11.112075 12.274775 12.376707 11.320257 10.053241 44 H 7.130247 8.290751 8.601312 7.815545 6.575261 45 H 5.473553 6.572245 6.863204 6.131752 4.939830 46 H 6.472901 7.462938 7.345448 6.186202 4.954102 47 H 6.794456 7.953890 8.114572 7.149119 5.834926 48 H 7.859818 8.965867 8.970032 7.855045 6.570171 26 27 28 29 30 26 C 0.000000 27 C 1.399557 0.000000 28 C 2.414880 1.389125 0.000000 29 C 2.837531 2.436851 1.388757 0.000000 30 C 2.453169 2.794233 2.386458 1.394475 0.000000 31 C 1.399379 2.384070 2.725354 2.400188 1.388042 32 H 5.649288 5.645687 6.461222 7.214960 7.218672 33 H 3.239329 3.799129 4.216201 4.189001 3.677007 34 H 3.210708 3.628703 5.016227 5.902285 5.657738 35 H 2.779375 4.058702 5.016743 5.076941 4.122724 36 H 7.339557 8.356230 9.643603 10.074034 9.255902 37 H 8.394101 9.204802 10.576254 11.226364 10.581368 38 H 10.109995 10.693374 12.081632 12.914993 12.447056 39 H 8.183375 8.224258 9.512186 10.648163 10.625297 40 H 5.930289 6.164463 7.506764 8.518401 8.357526 41 H 2.152261 1.081691 2.147890 3.409374 3.875771 42 H 3.921072 3.412617 2.151191 1.083754 2.167696 43 H 3.419279 3.877633 3.384495 2.167681 1.083972 44 H 2.762969 4.020226 4.962911 5.022304 4.082045 45 H 3.476372 4.508362 5.736024 6.163031 5.455889 46 H 3.343468 3.674990 4.752760 5.457804 5.239716 47 H 4.026849 4.747265 5.657434 5.978812 5.423292 48 H 2.687521 3.214408 3.948108 4.255366 3.865019 31 32 33 34 35 31 C 0.000000 32 H 6.483377 0.000000 33 H 3.160481 4.169357 0.000000 34 H 4.452906 5.083269 5.045007 0.000000 35 H 2.851338 7.158099 4.803408 3.491357 0.000000 36 H 7.895504 8.844523 8.574588 5.258166 5.223967 37 H 9.201639 8.529695 9.341071 5.680937 6.844164 38 H 11.096811 9.293186 10.982459 7.067302 8.968324 39 H 9.479511 7.521579 9.594071 5.037689 8.101268 40 H 7.163162 6.575134 7.666693 2.772959 5.646815 41 H 3.373516 5.322530 4.364809 3.193186 4.540476 42 H 3.394323 7.993189 4.953643 6.955778 6.083204 43 H 2.138637 7.999895 4.152743 6.577518 4.593168 44 H 2.831506 5.172483 2.674129 3.655987 2.564817 45 H 4.124477 4.623174 3.787487 2.567531 3.040769 46 H 4.264871 7.491518 6.345470 2.674481 3.066831 47 H 4.446259 8.655461 6.894598 3.899790 2.514989 48 H 3.082757 7.937996 5.820656 3.766263 2.478575 36 37 38 39 40 36 H 0.000000 37 H 2.311264 0.000000 38 H 4.716912 2.457050 0.000000 39 H 6.314997 4.963824 4.311067 0.000000 40 H 4.776087 4.305646 4.962946 2.471898 0.000000 41 H 8.260055 8.873642 10.159539 7.383417 5.481632 42 H 11.135525 12.308717 13.986421 11.624292 9.536907 43 H 9.764396 11.225848 13.195484 11.586628 9.275639 44 H 6.048308 7.147598 9.100685 8.325489 6.128653 45 H 4.871268 5.585097 7.394217 6.693768 4.618724 46 H 5.834601 6.906633 8.486171 6.411928 4.079512 47 H 5.386721 6.977643 8.880056 7.568567 5.183998 48 H 6.722729 8.138111 9.953156 8.120148 5.736628 41 42 43 44 45 41 H 0.000000 42 H 4.293494 0.000000 43 H 4.959289 2.527198 0.000000 44 H 4.507261 6.023008 4.557053 0.000000 45 H 4.588076 7.222062 6.105190 1.770660 0.000000 46 H 3.520455 6.410335 6.071627 4.785704 4.436509 47 H 4.919411 6.890689 6.000098 4.918452 4.848283 48 H 3.579263 5.149884 4.558044 4.433348 4.762268 46 47 48 46 H 0.000000 47 H 1.774632 0.000000 48 H 1.774529 1.770089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268626 0.0712328 0.0648267 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1165391880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= -0.000602 -0.000108 0.000436 Rot= 1.000000 0.000013 0.000001 0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1109 312. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1359 741. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399346 A.U. after 8 cycles NFock= 8 Conv=0.26D-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 -0.000010119 0.000053116 0.000031192 2 9 0.000000510 0.000000464 -0.000024817 3 9 0.000043690 -0.000015224 -0.000027672 4 8 0.000015246 -0.000002728 -0.000041196 5 7 -0.000008772 0.000067202 -0.000020117 6 7 0.000013139 0.000000389 0.000001488 7 7 0.000043781 0.000023498 -0.000007031 8 7 -0.000045394 0.000031153 0.000018283 9 7 -0.000001095 -0.000062290 -0.000034333 10 6 -0.000013999 -0.000025629 0.000012340 11 6 -0.000024410 -0.000056498 0.000021384 12 6 -0.000015928 -0.000054608 0.000013177 13 6 -0.000052518 0.000027915 -0.000033275 14 6 -0.000009824 -0.000006513 -0.000003914 15 6 0.000006578 0.000013149 0.000010518 16 6 0.000089310 -0.000078375 -0.000019140 17 6 -0.000012944 -0.000033674 -0.000055420 18 6 0.000033411 0.000010895 0.000033690 19 6 0.000011428 0.000106664 0.000079579 20 6 0.000008646 0.000003016 -0.000019953 21 6 0.000006880 0.000002156 -0.000037500 22 6 0.000036494 -0.000025367 0.000001677 23 6 -0.000007719 -0.000046808 -0.000035036 24 6 -0.000004032 -0.000016302 0.000023652 25 6 -0.000047354 0.000030392 0.000015821 26 6 -0.000006146 -0.000019494 0.000018539 27 6 0.000006383 0.000000979 -0.000007126 28 6 -0.000060625 0.000018180 0.000052331 29 6 0.000021523 -0.000012589 -0.000013173 30 6 0.000003832 -0.000002706 0.000003461 31 6 -0.000012986 0.000012967 0.000044041 32 1 0.000011078 0.000003274 -0.000001856 33 1 -0.000013297 0.000005618 -0.000001682 34 1 -0.000001653 0.000008336 0.000001621 35 1 0.000003384 0.000029302 -0.000000781 36 1 -0.000007669 0.000003077 0.000003700 37 1 -0.000005964 -0.000000041 0.000002318 38 1 0.000006829 -0.000005912 -0.000000525 39 1 -0.000005628 -0.000001847 0.000004334 40 1 -0.000004339 0.000003152 -0.000011019 41 1 0.000008331 -0.000008695 -0.000002293 42 1 -0.000004254 0.000004028 -0.000004224 43 1 -0.000003749 0.000005304 -0.000002670 44 1 0.000017394 0.000016102 -0.000012096 45 1 0.000012538 0.000005701 0.000018411 46 1 0.000004616 -0.000007893 -0.000000869 47 1 -0.000018884 -0.000010837 0.000005112 48 1 -0.000005720 0.000008001 0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106664 RMS 0.000026946 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 0.000101512 RMS 0.000016942 Search for a local minimum. Step number 11 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.47D-07 DEPred=-5.32D-07 R= 4.65D-01 Trust test= 4.65D-01 RLast= 6.89D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00159 0.00232 0.00359 0.00674 0.00869 Eigenvalues --- 0.00904 0.01079 0.01213 0.01528 0.01565 Eigenvalues --- 0.01738 0.01797 0.01927 0.02010 0.02022 Eigenvalues --- 0.02084 0.02092 0.02119 0.02127 0.02128 Eigenvalues --- 0.02129 0.02156 0.02159 0.02161 0.02167 Eigenvalues --- 0.02188 0.02195 0.02207 0.02221 0.02225 Eigenvalues --- 0.02299 0.02396 0.02442 0.02488 0.02816 Eigenvalues --- 0.03220 0.04357 0.04421 0.05039 0.05389 Eigenvalues --- 0.05492 0.05564 0.05854 0.06043 0.06523 Eigenvalues --- 0.07124 0.08028 0.08372 0.09705 0.12735 Eigenvalues --- 0.15589 0.15838 0.15979 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16021 0.16112 0.16844 0.17784 Eigenvalues --- 0.18307 0.19099 0.20348 0.22026 0.22052 Eigenvalues --- 0.22398 0.22822 0.23051 0.23494 0.23718 Eigenvalues --- 0.23812 0.24346 0.24613 0.24889 0.24950 Eigenvalues --- 0.25001 0.25007 0.25041 0.25733 0.26202 Eigenvalues --- 0.26819 0.28169 0.28227 0.28601 0.29297 Eigenvalues --- 0.29979 0.31762 0.32070 0.34317 0.34364 Eigenvalues --- 0.34504 0.34558 0.34842 0.35026 0.35224 Eigenvalues --- 0.35295 0.35365 0.35388 0.35428 0.35474 Eigenvalues --- 0.35561 0.35707 0.35810 0.35935 0.36072 Eigenvalues --- 0.36978 0.38116 0.40582 0.41143 0.41867 Eigenvalues --- 0.42437 0.42690 0.44526 0.44803 0.45286 Eigenvalues --- 0.46037 0.46115 0.46275 0.46367 0.46715 Eigenvalues --- 0.47136 0.47518 0.48424 0.49430 0.50619 Eigenvalues --- 0.51318 0.51995 0.52745 0.54330 0.58442 Eigenvalues --- 0.61758 0.63621 1.25164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.69071170D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.58488 0.29579 0.06029 0.02713 0.03192 Iteration 1 RMS(Cart)= 0.00093778 RMS(Int)= 0.00000037 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 3.31172 0.00002 0.00005 0.00001 0.00006 3.31178 R2 3.26296 -0.00002 0.00003 -0.00009 -0.00006 3.26289 R3 2.57743 -0.00001 0.00000 -0.00004 -0.00004 2.57739 R4 2.55689 0.00005 0.00000 0.00009 0.00009 2.55698 R5 2.67209 0.00000 -0.00005 0.00013 0.00008 2.67217 R6 1.84926 0.00000 0.00006 -0.00010 -0.00004 1.84922 R7 2.57354 0.00001 0.00002 0.00000 0.00002 2.57356 R8 2.55264 -0.00004 -0.00002 -0.00005 -0.00007 2.55257 R9 2.74880 0.00001 -0.00005 0.00010 0.00005 2.74885 R10 2.50399 -0.00001 0.00001 -0.00002 -0.00002 2.50398 R11 2.57693 0.00001 -0.00004 0.00008 0.00004 2.57697 R12 2.50547 0.00004 0.00000 0.00007 0.00007 2.50554 R13 2.46843 -0.00002 -0.00005 0.00004 -0.00002 2.46841 R14 2.61984 0.00001 0.00000 0.00002 0.00001 2.61985 R15 2.20022 0.00000 -0.00003 0.00005 0.00002 2.20024 R16 2.04393 0.00001 0.00002 -0.00002 0.00000 2.04393 R17 2.04183 0.00001 0.00003 -0.00003 0.00000 2.04184 R18 2.95339 0.00001 -0.00001 0.00004 0.00003 2.95342 R19 2.06048 0.00000 0.00005 -0.00007 -0.00002 2.06046 R20 2.05999 0.00001 0.00004 -0.00004 0.00000 2.05999 R21 2.97923 -0.00002 -0.00015 0.00014 -0.00002 2.97921 R22 2.89509 -0.00004 -0.00003 -0.00003 -0.00006 2.89503 R23 2.91593 -0.00001 0.00003 -0.00005 -0.00002 2.91591 R24 2.85520 0.00001 0.00001 0.00000 0.00001 2.85521 R25 2.06435 0.00001 0.00006 -0.00005 0.00001 2.06435 R26 2.06391 0.00001 0.00004 -0.00004 0.00000 2.06392 R27 2.06540 0.00002 0.00005 -0.00004 0.00001 2.06541 R28 2.06416 0.00000 0.00004 -0.00006 -0.00002 2.06413 R29 2.59497 0.00001 0.00000 0.00001 0.00001 2.59498 R30 2.04051 0.00001 0.00003 -0.00003 0.00000 2.04051 R31 2.78487 -0.00001 -0.00002 0.00002 0.00000 2.78487 R32 2.70580 0.00002 0.00005 -0.00006 0.00000 2.70580 R33 2.65858 -0.00001 -0.00003 0.00003 0.00000 2.65858 R34 2.65732 -0.00004 -0.00005 0.00002 -0.00004 2.65729 R35 2.62243 0.00003 0.00002 0.00003 0.00004 2.62248 R36 2.04924 0.00001 0.00004 -0.00005 -0.00001 2.04923 R37 2.65768 -0.00003 -0.00004 0.00001 -0.00003 2.65765 R38 2.04896 0.00000 0.00003 -0.00004 -0.00002 2.04894 R39 2.65557 -0.00001 -0.00002 0.00002 -0.00001 2.65556 R40 2.62462 0.00004 0.00002 0.00002 0.00004 2.62466 R41 2.04925 -0.00001 0.00002 -0.00004 -0.00002 2.04923 R42 2.04715 0.00001 0.00003 -0.00003 0.00000 2.04715 R43 2.64478 0.00001 0.00000 0.00002 0.00002 2.64480 R44 2.64444 0.00001 0.00002 -0.00004 -0.00001 2.64443 R45 2.62507 -0.00002 -0.00001 -0.00003 -0.00004 2.62503 R46 2.04410 0.00001 0.00000 0.00001 0.00001 2.04411 R47 2.62437 -0.00001 -0.00002 0.00002 -0.00001 2.62436 R48 2.63518 0.00001 0.00003 -0.00002 0.00001 2.63518 R49 2.04800 0.00000 0.00001 -0.00001 0.00000 2.04800 R50 2.62302 0.00002 0.00000 0.00003 0.00003 2.62305 R51 2.04841 0.00001 0.00003 -0.00004 -0.00001 2.04840 A1 1.55937 -0.00001 -0.00001 -0.00002 -0.00003 1.55934 A2 1.86064 -0.00001 -0.00009 0.00017 0.00008 1.86072 A3 1.90941 0.00001 -0.00002 0.00004 0.00002 1.90943 A4 2.11331 0.00000 -0.00005 0.00000 -0.00005 2.11326 A5 2.26033 0.00000 0.00007 -0.00003 0.00003 2.26036 A6 1.78754 0.00000 0.00001 -0.00001 0.00000 1.78754 A7 1.78657 -0.00001 0.00002 -0.00005 -0.00003 1.78654 A8 1.96487 0.00001 0.00004 -0.00002 0.00002 1.96488 A9 2.01073 0.00000 -0.00001 0.00002 0.00000 2.01073 A10 2.12181 0.00001 0.00002 0.00000 0.00002 2.12183 A11 2.15062 -0.00001 -0.00001 -0.00002 -0.00003 2.15059 A12 1.93053 0.00000 0.00000 0.00000 0.00001 1.93054 A13 2.14597 -0.00001 0.00007 -0.00013 -0.00006 2.14591 A14 2.20663 0.00000 -0.00007 0.00013 0.00006 2.20668 A15 1.97757 0.00002 -0.00004 0.00005 0.00001 1.97758 A16 1.89274 -0.00002 0.00005 -0.00019 -0.00015 1.89259 A17 1.85833 -0.00001 -0.00014 0.00014 0.00000 1.85833 A18 1.92551 0.00000 0.00008 -0.00011 -0.00003 1.92549 A19 1.91167 0.00001 -0.00001 0.00013 0.00012 1.91179 A20 1.89534 0.00001 0.00008 -0.00002 0.00005 1.89540 A21 1.91630 0.00001 -0.00005 0.00007 0.00002 1.91632 A22 1.92323 0.00001 -0.00003 0.00012 0.00009 1.92332 A23 1.87063 -0.00004 -0.00013 0.00002 -0.00011 1.87052 A24 1.90648 -0.00002 0.00001 -0.00007 -0.00006 1.90641 A25 1.91825 0.00002 0.00013 -0.00014 -0.00001 1.91824 A26 1.92878 0.00002 0.00006 0.00001 0.00008 1.92886 A27 1.95003 0.00001 0.00002 0.00007 0.00009 1.95012 A28 1.93429 0.00001 0.00004 0.00003 0.00007 1.93436 A29 1.88122 -0.00002 -0.00007 -0.00006 -0.00013 1.88109 A30 1.91051 -0.00002 -0.00012 0.00014 0.00002 1.91053 A31 1.89747 0.00001 0.00005 -0.00003 0.00002 1.89748 A32 1.88876 0.00000 0.00008 -0.00016 -0.00008 1.88869 A33 1.92676 0.00001 -0.00008 0.00016 0.00008 1.92684 A34 1.92360 0.00000 0.00006 -0.00009 -0.00003 1.92357 A35 1.93229 -0.00001 0.00003 -0.00010 -0.00006 1.93223 A36 1.89561 0.00000 -0.00001 0.00002 0.00000 1.89561 A37 1.89629 0.00000 -0.00002 0.00006 0.00003 1.89632 A38 1.88834 0.00000 0.00002 -0.00005 -0.00002 1.88831 A39 1.98022 0.00000 -0.00001 0.00002 0.00000 1.98023 A40 2.14115 -0.00007 -0.00005 -0.00019 -0.00024 2.14091 A41 2.16144 0.00008 0.00007 0.00017 0.00024 2.16169 A42 1.93123 0.00001 0.00000 0.00007 0.00007 1.93130 A43 2.10367 -0.00001 0.00003 -0.00010 -0.00006 2.10361 A44 2.24803 0.00000 -0.00003 0.00004 0.00001 2.24804 A45 1.98901 -0.00002 -0.00001 -0.00004 -0.00005 1.98895 A46 2.08802 0.00001 -0.00002 0.00005 0.00004 2.08806 A47 2.20608 0.00001 0.00003 -0.00001 0.00002 2.20610 A48 2.11518 0.00002 0.00002 0.00001 0.00003 2.11520 A49 2.09633 0.00000 0.00000 0.00002 0.00002 2.09635 A50 2.07167 -0.00002 -0.00002 -0.00003 -0.00004 2.07163 A51 2.11035 0.00001 0.00001 0.00002 0.00003 2.11037 A52 2.09810 -0.00001 -0.00004 0.00003 0.00000 2.09810 A53 2.07461 -0.00001 0.00003 -0.00005 -0.00002 2.07459 A54 2.09172 0.00001 0.00004 -0.00003 0.00000 2.09172 A55 2.09823 0.00000 0.00003 -0.00002 0.00000 2.09823 A56 2.09320 -0.00001 -0.00006 0.00006 -0.00001 2.09319 A57 2.09552 -0.00001 0.00002 -0.00003 -0.00001 2.09552 A58 2.09693 0.00003 0.00005 -0.00003 0.00002 2.09695 A59 2.09073 -0.00002 -0.00007 0.00006 -0.00001 2.09072 A60 2.09184 0.00001 0.00005 -0.00006 0.00000 2.09184 A61 2.09297 -0.00001 -0.00006 0.00006 0.00000 2.09298 A62 2.09836 0.00000 0.00001 -0.00001 0.00000 2.09836 A63 2.11002 0.00001 -0.00001 0.00004 0.00003 2.11005 A64 2.08361 -0.00001 -0.00002 -0.00001 -0.00003 2.08358 A65 2.08952 0.00000 0.00003 -0.00004 -0.00001 2.08951 A66 2.10494 -0.00006 -0.00006 -0.00002 -0.00007 2.10487 A67 2.13945 0.00006 0.00004 0.00003 0.00007 2.13952 A68 2.03874 0.00000 0.00002 -0.00002 0.00000 2.03874 A69 2.09411 0.00001 -0.00001 0.00002 0.00001 2.09412 A70 2.09040 0.00000 0.00000 0.00004 0.00004 2.09044 A71 2.09867 -0.00001 0.00002 -0.00006 -0.00005 2.09862 A72 2.06803 -0.00001 0.00000 -0.00003 -0.00002 2.06800 A73 2.07502 0.00000 -0.00003 0.00004 0.00001 2.07503 A74 2.14014 0.00001 0.00002 -0.00001 0.00001 2.14015 A75 2.06055 -0.00001 -0.00002 0.00000 -0.00002 2.06053 A76 2.10185 0.00001 0.00001 0.00002 0.00004 2.10188 A77 2.12079 0.00000 0.00001 -0.00002 -0.00001 2.12078 A78 2.08075 0.00001 0.00002 0.00000 0.00003 2.08078 A79 2.12046 -0.00001 0.00001 -0.00004 -0.00003 2.12043 A80 2.08197 0.00000 -0.00003 0.00004 0.00000 2.08198 A81 2.08057 0.00004 0.00005 -0.00001 0.00004 2.08061 A82 2.05054 -0.00001 -0.00001 0.00000 -0.00001 2.05053 A83 2.15208 -0.00002 -0.00004 0.00001 -0.00003 2.15205 A84 3.14049 0.00008 0.00068 0.00026 0.00094 3.14143 A85 3.14041 0.00010 0.00121 0.00062 0.00183 3.14224 D1 0.00170 -0.00003 -0.00020 -0.00063 -0.00083 0.00087 D2 3.11516 -0.00002 -0.00007 -0.00053 -0.00059 3.11457 D3 0.00542 0.00003 0.00021 0.00061 0.00083 0.00625 D4 -3.11424 0.00001 0.00010 0.00011 0.00021 -3.11403 D5 1.27562 -0.00001 -0.00040 0.00014 -0.00026 1.27537 D6 -0.82503 0.00000 -0.00036 0.00011 -0.00025 -0.82528 D7 -2.92460 0.00000 -0.00034 0.00002 -0.00032 -2.92492 D8 0.00006 0.00000 0.00008 -0.00008 0.00000 0.00006 D9 3.12558 0.00000 -0.00034 0.00010 -0.00024 3.12534 D10 -0.00068 0.00000 -0.00006 0.00004 -0.00002 -0.00071 D11 -3.13180 0.00000 -0.00008 0.00022 0.00014 -3.13166 D12 -3.12443 0.00001 0.00040 -0.00016 0.00024 -3.12419 D13 0.02764 0.00001 0.00039 0.00002 0.00041 0.02805 D14 -1.53790 0.00000 -0.00079 0.00076 -0.00003 -1.53794 D15 2.60124 0.00000 -0.00090 0.00100 0.00010 2.60135 D16 0.56460 0.00001 -0.00093 0.00105 0.00012 0.56472 D17 1.58404 -0.00001 -0.00130 0.00097 -0.00033 1.58371 D18 -0.56001 0.00000 -0.00141 0.00122 -0.00019 -0.56019 D19 -2.59665 0.00001 -0.00144 0.00127 -0.00018 -2.59682 D20 0.00059 0.00000 -0.00007 0.00009 0.00002 0.00061 D21 3.13449 0.00000 -0.00006 0.00006 0.00000 3.13449 D22 -0.00098 0.00000 0.00003 -0.00007 -0.00004 -0.00102 D23 -3.13474 0.00000 0.00002 -0.00004 -0.00002 -3.13476 D24 0.00096 0.00000 0.00002 0.00002 0.00003 0.00099 D25 3.13163 0.00000 0.00003 -0.00017 -0.00014 3.13149 D26 -0.00835 0.00002 0.00012 0.00047 0.00059 -0.00776 D27 -3.12144 0.00001 -0.00001 0.00037 0.00036 -3.12108 D28 0.01282 0.00000 0.00005 0.00002 0.00007 0.01289 D29 -3.14089 0.00000 -0.00002 -0.00014 -0.00017 -3.14105 D30 0.94283 -0.00001 -0.00068 0.00101 0.00033 0.94316 D31 3.05361 0.00000 -0.00074 0.00115 0.00041 3.05403 D32 -1.11071 0.00002 -0.00057 0.00103 0.00046 -1.11025 D33 3.06864 -0.00002 -0.00059 0.00071 0.00012 3.06877 D34 -1.10375 -0.00001 -0.00065 0.00086 0.00021 -1.10355 D35 1.01511 0.00001 -0.00048 0.00074 0.00025 1.01536 D36 -1.12914 -0.00001 -0.00046 0.00070 0.00025 -1.12889 D37 0.98165 0.00000 -0.00052 0.00085 0.00033 0.98198 D38 3.10051 0.00002 -0.00035 0.00073 0.00038 3.10089 D39 -1.06171 0.00001 0.00003 -0.00038 -0.00035 -1.06206 D40 1.07403 0.00001 -0.00008 -0.00014 -0.00021 1.07382 D41 3.13788 0.00001 0.00000 -0.00035 -0.00034 3.13754 D42 3.11491 0.00001 0.00011 -0.00049 -0.00039 3.11452 D43 -1.03253 0.00000 0.00000 -0.00025 -0.00025 -1.03278 D44 1.03132 0.00000 0.00008 -0.00046 -0.00038 1.03094 D45 1.00245 -0.00002 -0.00011 -0.00028 -0.00039 1.00207 D46 3.13820 -0.00002 -0.00021 -0.00004 -0.00025 3.13795 D47 -1.08114 -0.00002 -0.00013 -0.00025 -0.00038 -1.08152 D48 -0.00794 0.00000 -0.00017 0.00001 -0.00017 -0.00811 D49 -3.13776 0.00000 -0.00013 0.00013 0.00000 -3.13777 D50 2.07376 0.00000 -0.00023 0.00002 -0.00021 2.07355 D51 -1.05606 0.00000 -0.00019 0.00014 -0.00005 -1.05611 D52 -2.10397 -0.00001 -0.00009 -0.00016 -0.00025 -2.10422 D53 1.04940 0.00000 -0.00005 -0.00003 -0.00009 1.04931 D54 1.01149 0.00001 -0.00022 0.00006 -0.00016 1.01133 D55 3.10557 0.00001 -0.00025 0.00012 -0.00013 3.10544 D56 -1.08906 0.00001 -0.00016 -0.00006 -0.00022 -1.08927 D57 -1.13781 -0.00001 -0.00021 -0.00012 -0.00033 -1.13814 D58 0.95626 0.00000 -0.00024 -0.00006 -0.00029 0.95597 D59 3.04482 -0.00001 -0.00015 -0.00024 -0.00038 3.04444 D60 3.08546 0.00000 -0.00026 0.00001 -0.00026 3.08521 D61 -1.10365 0.00000 -0.00029 0.00007 -0.00022 -1.10387 D62 0.98492 -0.00001 -0.00020 -0.00011 -0.00031 0.98460 D63 2.35865 -0.00001 0.00040 -0.00010 0.00030 2.35894 D64 -0.81402 0.00000 0.00055 0.00001 0.00055 -0.81346 D65 -1.76594 0.00000 0.00038 0.00010 0.00047 -1.76547 D66 1.34458 0.00001 0.00052 0.00021 0.00073 1.34531 D67 0.29939 0.00000 0.00041 0.00005 0.00046 0.29985 D68 -2.87328 0.00001 0.00056 0.00016 0.00072 -2.87256 D69 -0.01127 -0.00003 -0.00019 -0.00049 -0.00069 -0.01196 D70 -3.13978 -0.00002 -0.00012 -0.00032 -0.00044 -3.14022 D71 3.10609 0.00000 -0.00007 0.00005 -0.00001 3.10607 D72 -0.02242 0.00001 0.00001 0.00023 0.00024 -0.02218 D73 2.88129 0.00001 -0.00042 0.00103 0.00061 2.88190 D74 -0.26211 0.00001 -0.00043 0.00103 0.00060 -0.26152 D75 -0.27406 0.00000 -0.00050 0.00085 0.00035 -0.27371 D76 2.86572 0.00000 -0.00051 0.00084 0.00033 2.86606 D77 3.13049 0.00000 -0.00005 0.00009 0.00004 3.13053 D78 -0.02864 0.00000 -0.00011 0.00019 0.00009 -0.02856 D79 -0.00932 0.00000 -0.00004 0.00010 0.00006 -0.00926 D80 3.11473 0.00000 -0.00010 0.00020 0.00010 3.11483 D81 -3.13355 0.00000 0.00005 -0.00007 -0.00002 -3.13358 D82 -0.00071 0.00000 0.00009 -0.00014 -0.00004 -0.00076 D83 0.00628 0.00000 0.00004 -0.00008 -0.00004 0.00624 D84 3.13911 0.00000 0.00009 -0.00014 -0.00006 3.13906 D85 0.00604 0.00000 0.00003 -0.00002 0.00000 0.00604 D86 3.13870 0.00000 -0.00001 -0.00001 -0.00002 3.13868 D87 -3.11824 0.00000 0.00008 -0.00012 -0.00004 -3.11828 D88 0.01442 0.00000 0.00004 -0.00011 -0.00007 0.01435 D89 3.13887 -0.00001 -0.00003 -0.00011 -0.00014 3.13872 D90 0.00040 0.00000 -0.00001 -0.00007 -0.00008 0.00032 D91 0.00618 0.00000 0.00001 -0.00012 -0.00012 0.00606 D92 -3.13229 0.00000 0.00003 -0.00008 -0.00005 -3.13235 D93 3.14133 0.00001 0.00003 0.00013 0.00016 3.14149 D94 0.00340 0.00000 -0.00001 0.00010 0.00009 0.00349 D95 -0.00339 0.00000 0.00001 0.00009 0.00010 -0.00329 D96 -3.14132 0.00000 -0.00003 0.00006 0.00003 -3.14129 D97 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00005 D98 -3.13282 0.00000 -0.00007 0.00005 -0.00002 -3.13284 D99 3.13790 0.00000 0.00002 0.00001 0.00003 3.13794 D100 0.00510 0.00000 -0.00003 0.00008 0.00005 0.00515 D101 -3.13036 0.00000 0.00003 0.00008 0.00011 -3.13024 D102 0.01190 0.00000 -0.00006 0.00024 0.00017 0.01207 D103 0.00012 0.00000 -0.00001 -0.00003 -0.00004 0.00008 D104 -3.14081 0.00000 -0.00010 0.00012 0.00002 -3.14078 D105 -0.00830 -0.00001 -0.00010 -0.00016 -0.00025 -0.00855 D106 3.13094 0.00000 -0.00005 -0.00001 -0.00006 3.13089 D107 -3.13854 0.00000 -0.00006 -0.00004 -0.00010 -3.13863 D108 0.00070 0.00000 -0.00001 0.00011 0.00010 0.00080 D109 3.14084 0.00000 0.00000 -0.00002 -0.00002 3.14082 D110 -0.00087 0.00000 0.00004 -0.00009 -0.00006 -0.00093 D111 -0.00142 0.00000 0.00010 -0.00018 -0.00008 -0.00150 D112 3.14006 0.00000 0.00013 -0.00025 -0.00012 3.13994 D113 -3.14093 0.00000 -0.00002 0.00007 0.00005 -3.14088 D114 0.00058 0.00000 0.00001 0.00000 0.00001 0.00059 D115 0.00078 0.00000 -0.00005 0.00014 0.00009 0.00087 D116 -3.14090 0.00000 -0.00002 0.00007 0.00005 -3.14085 D117 0.00004 0.00000 0.00003 -0.00007 -0.00003 0.00001 D118 -3.14100 0.00000 0.00005 -0.00007 -0.00002 -3.14103 D119 -3.14147 0.00000 0.00001 0.00000 0.00001 -3.14145 D120 0.00067 0.00000 0.00002 0.00000 0.00002 0.00070 D121 3.13848 0.00000 0.00004 0.00008 0.00013 3.13861 D122 -0.00079 0.00000 -0.00001 -0.00006 -0.00006 -0.00086 D123 -0.00364 0.00000 0.00003 0.00009 0.00012 -0.00353 D124 3.14026 0.00000 -0.00002 -0.00005 -0.00008 3.14019 Item Value Threshold Converged? Maximum Force 0.000102 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.004581 0.000006 NO RMS Displacement 0.000938 0.000004 NO Predicted change in Energy=-2.659478D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977725 7.979317 6.708334 2 9 0 -1.990589 10.824289 2.786013 3 9 0 2.388541 9.338899 -0.083296 4 8 0 1.104763 8.427052 4.470648 5 7 0 1.120275 11.246734 5.076455 6 7 0 2.164005 10.972797 5.907281 7 7 0 2.660828 12.730958 4.559511 8 7 0 -0.490551 7.368912 6.504584 9 7 0 3.757167 4.163789 12.008097 10 6 0 3.055699 11.887740 5.555839 11 6 0 1.439317 12.294187 4.285494 12 6 0 -0.095740 10.449170 5.110177 13 6 0 -0.041755 9.199442 4.173228 14 6 0 -1.346434 8.338867 4.379800 15 6 0 -1.371004 7.106563 3.451480 16 6 0 -1.471596 7.889262 5.816826 17 6 0 -2.190695 7.268409 8.070872 18 6 0 -0.870275 7.016314 7.790467 19 6 0 2.974106 4.648838 11.295936 20 6 0 0.118074 6.414451 8.702981 21 6 0 -0.124906 6.328261 10.086014 22 6 0 0.804215 5.748563 10.938395 23 6 0 2.010656 5.244719 10.420222 24 6 0 2.268643 5.331591 9.041579 25 6 0 1.329766 5.910693 8.197648 26 6 0 0.080637 9.647000 2.713200 27 6 0 1.194277 9.283264 1.947503 28 6 0 1.298650 9.707443 0.628868 29 6 0 0.330565 10.492208 0.016016 30 6 0 -0.785007 10.862695 0.766222 31 6 0 -0.886712 10.438546 2.083969 32 1 0 4.020915 11.952972 6.039541 33 1 0 0.762643 12.701325 3.548055 34 1 0 0.928669 7.982215 5.324288 35 1 0 -2.204654 8.972377 4.144253 36 1 0 -2.741330 7.062644 8.976637 37 1 0 -1.040122 6.731270 10.505413 38 1 0 0.606523 5.690499 12.002893 39 1 0 3.198081 4.943517 8.639739 40 1 0 1.527329 5.969191 7.134116 41 1 0 1.970973 8.671304 2.386040 42 1 0 0.447915 10.802615 -1.015683 43 1 0 -1.574239 11.473691 0.343392 44 1 0 -0.935719 11.089463 4.839396 45 1 0 -0.224384 10.125169 6.143032 46 1 0 -0.492025 6.481864 3.624687 47 1 0 -2.266386 6.509018 3.640722 48 1 0 -1.380747 7.412900 2.403070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944988 0.000000 3 F 8.761936 5.442068 0.000000 4 O 4.677009 4.262153 4.818502 0.000000 5 N 5.489322 3.886137 5.645473 2.884069 0.000000 6 N 6.003332 5.198560 6.213457 3.109136 1.361868 7 N 7.680418 5.330700 5.756376 4.577428 2.200785 8 N 2.569074 5.293158 7.454541 2.793131 4.435292 9 N 9.381072 12.745423 13.223339 9.056699 10.255192 10 C 7.280537 5.853879 6.224270 4.118271 2.094413 11 C 6.633138 4.021604 5.359204 3.885993 1.350764 12 C 4.118267 3.022070 5.863149 2.437041 1.454626 13 C 4.066373 2.891790 4.903446 1.414054 2.521416 14 C 2.865739 3.021989 5.905025 2.454464 3.876296 15 C 3.735017 3.827300 5.622468 2.985266 5.097846 16 C 1.752518 4.250832 7.198163 2.956186 4.305643 17 C 1.726648 6.372916 9.578454 5.016384 5.979643 18 C 2.557289 6.387514 8.832351 4.112439 5.405979 19 C 8.219639 11.627691 12.321789 8.022088 9.254775 20 C 4.001423 7.674871 9.534468 4.789234 6.124300 21 C 4.719458 8.774113 10.899368 6.119587 7.130045 22 C 6.096946 10.001763 11.699500 7.006882 8.043142 23 C 6.792649 10.267556 11.279583 6.807739 8.085345 24 C 6.322883 9.351091 9.966757 5.641800 7.213173 25 C 5.005171 8.028324 9.024834 4.502579 6.185391 26 C 5.300551 2.383546 3.638919 2.371862 3.037264 27 C 6.463080 3.636101 2.356587 2.665966 3.694730 28 C 7.631101 4.088975 1.353094 4.054166 4.709805 29 C 7.876962 3.629176 2.361196 4.970714 5.176968 30 C 6.959208 2.352543 3.621470 4.819373 4.728181 31 C 5.639583 1.363895 4.078424 3.702474 3.692714 32 H 8.075778 6.928027 6.854718 4.837095 3.136881 33 H 6.802579 3.418225 5.209238 4.386073 2.140033 34 H 4.144334 4.800239 5.763140 0.978565 3.279515 35 H 2.856277 2.306560 6.253315 3.369889 4.134834 36 H 2.457919 7.282679 10.657359 6.079307 6.901450 37 H 4.441816 8.788933 11.431370 6.625300 7.384464 38 H 6.791014 10.865159 12.749995 8.029426 8.894450 39 H 7.147516 9.786312 9.801331 5.822226 7.532915 40 H 4.951505 7.406330 8.011720 3.648795 5.679095 41 H 6.606867 4.526512 2.591847 2.270588 3.820322 42 H 8.908785 4.516599 2.603428 6.014530 6.145197 43 H 7.395466 2.561536 4.521396 5.787340 5.451037 44 H 4.163620 2.323671 6.192582 3.374607 2.075583 45 H 3.536260 3.857179 6.797996 2.728938 2.050269 46 H 4.234377 4.669660 5.496312 2.655021 5.235564 47 H 3.475346 4.407739 6.598854 3.966393 5.998063 48 H 4.626712 3.486564 4.909075 3.388383 5.300979 6 7 8 9 10 6 N 0.000000 7 N 2.270341 0.000000 8 N 4.515687 6.516597 0.000000 9 N 9.280124 11.405252 7.655363 0.000000 10 C 1.325048 1.363675 5.822011 10.088761 0.000000 11 C 2.213919 1.325875 5.736470 11.450519 2.095631 12 C 2.452755 3.620560 3.404150 10.096148 3.492802 13 C 3.319203 4.463718 2.997912 10.058568 4.328139 14 C 4.646931 5.948185 2.487581 10.083102 5.775495 15 C 5.785759 7.008368 3.188333 10.400661 6.847166 16 C 4.768015 6.488435 1.306225 8.919134 6.045853 17 C 6.112858 8.105947 2.313838 7.779297 7.428880 18 C 5.329822 7.454188 1.386366 6.880300 6.643616 19 C 8.347833 10.526074 6.508433 1.164316 9.238889 20 C 5.725407 7.970709 2.472725 5.406688 6.963551 21 C 6.653769 8.904891 3.747438 4.842502 7.845160 22 C 7.379280 9.637999 4.894960 3.517911 8.469392 23 C 7.293903 9.529660 5.108860 2.596162 8.299642 24 C 6.454299 8.659871 4.266166 3.518479 7.466788 25 C 5.618419 7.843709 2.882087 4.843911 6.758926 26 C 4.037364 4.424596 4.459881 11.400771 4.685350 27 C 4.413019 4.567270 5.222106 11.575534 4.823721 28 C 5.496508 5.142677 6.572214 12.894311 5.667095 29 C 6.188656 5.575435 7.247808 13.985724 6.329574 30 C 5.927839 5.454652 6.724732 13.852308 6.224321 31 C 4.920367 4.895764 5.396428 12.626421 5.449463 32 H 2.103890 2.155363 6.448504 9.816547 1.081603 33 H 3.243080 2.151053 6.224644 12.386646 3.154556 34 H 3.287783 5.112321 1.945103 8.200859 4.453201 35 H 5.118117 6.162165 3.328725 10.977516 6.177639 36 H 6.983735 8.990222 3.357208 7.734570 8.281845 37 H 7.028499 9.222095 4.088428 5.644820 8.237913 38 H 8.214920 10.449506 5.852525 3.501060 9.271934 39 H 6.699840 8.808016 4.903818 3.502340 7.599536 40 H 5.191006 7.323585 2.535226 5.655736 6.313168 41 H 4.211089 4.656251 4.971693 10.774607 4.644321 42 H 7.134518 6.300657 8.320183 14.988129 7.152827 43 H 6.721773 6.106732 7.482238 14.762246 6.984080 44 H 3.280591 3.963331 4.100430 11.017187 4.133033 45 H 2.545281 4.197871 2.792583 9.262278 3.769668 46 H 5.695016 7.061555 3.013414 9.680428 6.748273 47 H 6.685131 7.989628 3.477746 10.573375 7.805314 48 H 6.125163 7.018996 4.197238 11.367121 7.046006 11 12 13 14 15 11 C 0.000000 12 C 2.537831 0.000000 13 C 3.432729 1.562885 0.000000 14 C 4.838786 2.559505 1.576530 0.000000 15 C 5.958601 3.943425 2.582240 1.543035 0.000000 16 C 5.497432 2.990897 2.542131 1.510913 2.493512 17 C 7.263919 4.824085 4.851645 3.934803 4.694344 18 C 6.743515 4.423614 4.305451 3.688974 4.368716 19 C 10.485859 9.018394 8.974207 8.950772 9.298165 20 C 7.472026 5.406747 5.319810 4.953591 5.502239 21 C 8.466705 6.460782 6.573556 6.172160 6.795260 22 C 9.354659 7.541469 7.641448 7.372255 7.913889 23 C 9.362495 7.727858 7.673145 7.571691 7.966520 24 C 8.472654 6.872834 6.633178 6.621531 6.902663 25 C 7.487719 5.671183 5.375211 5.256809 5.590203 26 C 3.365370 2.533789 1.531982 2.554466 3.017639 27 C 3.819935 3.609154 2.547284 3.641863 3.685193 28 C 4.481288 4.751485 3.823249 4.789462 4.675336 29 C 4.764966 5.112149 4.369471 5.147019 5.114718 30 C 4.402506 4.417696 3.863486 4.443292 4.654303 31 C 3.701422 3.127888 2.571835 3.144969 3.634108 32 H 3.139707 4.480177 5.250748 6.680190 7.697957 33 H 1.080493 2.872150 3.647065 4.916405 5.988584 34 H 4.464634 2.679763 1.936054 2.489046 3.092356 35 H 4.932838 2.749808 2.174977 1.092409 2.157817 36 H 8.176409 5.780763 5.909851 4.970452 5.692722 37 H 8.705231 6.619910 6.869147 6.340452 7.071654 38 H 10.191197 8.405217 8.604453 8.302979 8.890586 39 H 8.722674 7.322519 6.968440 7.094230 7.243848 40 H 6.937432 5.176958 4.654396 4.632509 4.822422 41 H 4.125029 3.853964 2.743000 3.884685 3.840883 42 H 5.595546 6.160084 5.452956 6.196851 6.076579 43 H 5.029404 5.094884 4.710452 5.115819 5.364078 44 H 2.720104 1.090349 2.194341 2.818810 4.240198 45 H 3.304994 1.090099 2.184137 2.749338 4.203709 46 H 6.160344 4.254790 2.808713 2.179144 1.092177 47 H 6.900445 4.732421 3.531420 2.177360 1.092969 48 H 5.943335 4.265983 2.849226 2.183129 1.092292 16 17 18 19 20 16 C 0.000000 17 C 2.446075 0.000000 18 C 2.240286 1.373203 0.000000 19 C 7.764358 6.628601 5.715988 0.000000 20 C 3.609987 2.541499 1.473688 4.242372 0.000000 21 C 4.740914 3.035154 2.509687 3.726693 1.406857 22 C 5.999365 4.416119 3.784252 2.458792 2.431311 23 C 6.349089 5.221697 4.284148 1.431847 2.810526 24 C 5.561483 4.957744 3.775762 2.458853 2.431498 25 C 4.175006 3.775329 2.495672 3.727670 1.406177 26 C 3.889932 6.286596 5.796843 10.344909 6.806486 27 C 4.901203 7.281025 6.598611 10.584843 7.417870 28 C 6.155887 8.573670 7.952038 11.924050 8.799366 29 C 6.608518 9.034950 8.600345 12.975742 9.598782 30 C 5.900958 8.261523 8.008866 12.791318 9.143007 31 C 4.557978 6.898778 6.654026 11.544997 7.811162 32 H 6.836009 8.040867 7.166595 9.059573 7.280199 33 H 5.770190 7.661244 7.278999 11.391346 8.155582 34 H 2.452041 4.217069 3.201750 7.138333 3.811891 35 H 2.123208 4.280425 4.347600 9.831536 5.720144 36 H 3.504272 1.079791 2.215850 6.623580 2.944695 37 H 4.848707 2.745784 2.735147 4.590803 2.165768 38 H 6.886259 5.076911 4.656528 2.681472 3.413519 39 H 6.200978 5.896409 4.644273 2.681862 3.413809 40 H 3.796772 4.048355 2.697363 4.599700 2.155364 41 H 4.922719 7.183655 6.326098 9.827143 6.959193 42 H 7.671722 10.100413 9.675845 13.993805 10.668515 43 H 6.543482 8.819204 8.707623 13.682993 9.916782 44 H 3.388779 5.159250 5.030273 9.922464 6.155770 45 H 2.580936 3.967874 3.577178 8.171472 4.521067 46 H 2.783128 4.824177 4.216922 8.615226 5.115256 47 H 2.696701 4.495401 4.407591 9.461783 5.596522 48 H 3.448029 5.727204 5.426040 10.280460 6.552270 21 22 23 24 25 21 C 0.000000 22 C 1.387757 0.000000 23 C 2.417929 1.406365 0.000000 24 C 2.795223 2.432350 1.405262 0.000000 25 C 2.419992 2.795387 2.418051 1.388909 0.000000 26 C 8.087934 9.131003 9.083129 7.966085 6.752739 27 C 8.758291 9.668631 9.421427 8.191209 7.103303 28 C 10.143125 11.054571 10.783944 9.532191 8.467744 29 C 10.906455 11.917419 11.773119 10.575864 9.430152 30 C 10.385343 11.495786 11.514213 10.411504 9.177182 31 C 9.028151 10.161498 10.240297 9.189428 7.924096 32 H 8.074599 8.534672 8.260276 7.478327 6.957646 33 H 9.173254 10.146909 10.216907 9.314495 8.249426 34 H 5.149720 6.043417 5.884991 4.758108 3.564867 35 H 6.827974 8.099792 8.429238 7.566340 6.188379 36 H 2.935253 4.259835 5.288682 5.300999 4.302051 37 H 1.084404 2.134189 3.394751 3.879411 3.408151 38 H 2.148524 1.084255 2.162211 3.414797 3.879621 39 H 3.879622 3.415043 2.161208 1.084404 2.149761 40 H 3.401840 3.878674 3.399552 2.143477 1.083306 41 H 8.316980 9.112986 8.734479 7.452414 6.465825 42 H 11.983140 12.983465 12.810631 11.592914 10.468716 43 H 11.112817 12.275514 12.377159 11.320406 10.053334 44 H 7.131162 8.291585 8.601615 7.815329 6.574948 45 H 5.474808 6.573295 6.863567 6.131488 4.939498 46 H 6.473571 7.463799 7.346648 6.187660 4.955515 47 H 6.794145 7.953799 8.114996 7.149970 5.835742 48 H 7.860103 8.966374 8.970917 7.856188 6.571198 26 27 28 29 30 26 C 0.000000 27 C 1.399568 0.000000 28 C 2.414880 1.389106 0.000000 29 C 2.837541 2.436839 1.388752 0.000000 30 C 2.453156 2.794207 2.386441 1.394479 0.000000 31 C 1.399371 2.384075 2.725369 2.400223 1.388057 32 H 5.648703 5.644644 6.459761 7.213555 7.217582 33 H 3.238984 3.798844 4.215719 4.188340 3.676191 34 H 3.210677 3.628492 5.016001 5.902164 5.657722 35 H 2.779493 4.058953 5.017109 5.077358 4.123080 36 H 7.339825 8.356368 9.643735 10.074283 9.256268 37 H 8.395008 9.205599 10.577031 11.227238 10.582325 38 H 10.110829 10.694125 12.082356 12.915796 12.447921 39 H 8.183219 8.224030 9.511933 10.647968 10.625156 40 H 5.929898 6.164006 7.506335 8.518055 8.357234 41 H 2.152298 1.081697 2.147849 3.409347 3.875750 42 H 3.921084 3.412616 2.151209 1.083755 2.167693 43 H 3.419270 3.877605 3.384468 2.167663 1.083969 44 H 2.763039 4.020234 4.962955 5.022467 4.082264 45 H 3.476411 4.508200 5.735863 6.163036 5.456036 46 H 3.343178 3.674834 4.752452 5.457290 5.239116 47 H 4.026878 4.747591 5.657797 5.979001 5.423259 48 H 2.687569 3.215051 3.948656 4.255438 3.864617 31 32 33 34 35 31 C 0.000000 32 H 6.482657 0.000000 33 H 3.159761 4.169397 0.000000 34 H 4.452958 5.083354 5.045054 0.000000 35 H 2.851560 7.157777 4.802640 3.491506 0.000000 36 H 7.895897 8.847022 8.575666 5.258722 5.223699 37 H 9.202616 8.533714 9.343251 5.681994 6.844198 38 H 11.097692 9.297215 10.984550 7.068204 8.968370 39 H 9.479398 7.521339 9.593758 5.037473 8.101274 40 H 7.162870 6.574321 7.665912 2.772388 5.646778 41 H 3.373538 5.321624 4.364793 3.192889 4.540685 42 H 3.394351 7.991611 4.952965 6.955646 6.083653 43 H 2.138651 7.998849 4.151864 6.577559 4.593533 44 H 2.831690 5.172448 2.673966 3.655961 2.564268 45 H 4.124666 4.623218 3.787440 2.567514 3.040643 46 H 4.264378 7.492075 6.345216 2.675457 3.066872 47 H 4.446141 8.655700 6.894076 3.900395 2.515054 48 H 3.082276 7.938144 5.820013 3.767099 2.478409 36 37 38 39 40 36 H 0.000000 37 H 2.311077 0.000000 38 H 4.716899 2.457049 0.000000 39 H 6.315125 4.963785 4.311027 0.000000 40 H 4.776188 4.305602 4.962917 2.471906 0.000000 41 H 8.260118 8.874381 10.160255 7.383152 5.481100 42 H 11.135758 12.309579 13.987216 11.624096 9.536579 43 H 9.764853 11.226866 13.196402 11.586526 9.275407 44 H 6.049154 7.149021 9.101814 8.324876 6.127767 45 H 4.872719 5.586980 7.395586 6.693006 4.617673 46 H 5.834385 6.907026 8.486896 6.413591 4.081265 47 H 5.385542 6.976898 8.879724 7.569767 5.185315 48 H 6.722027 8.138096 9.953518 8.121549 5.737944 41 42 43 44 45 41 H 0.000000 42 H 4.293473 0.000000 43 H 4.959266 2.527159 0.000000 44 H 4.507251 6.023177 4.557345 0.000000 45 H 4.587843 7.222057 6.105444 1.770685 0.000000 46 H 3.520547 6.409790 6.070949 4.785640 4.437045 47 H 4.919850 6.890900 5.999953 4.918127 4.848493 48 H 3.580209 5.149955 4.557382 4.432927 4.762446 46 47 48 46 H 0.000000 47 H 1.774641 0.000000 48 H 1.774543 1.770068 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268714 0.0712266 0.0648188 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0772126163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= -0.000498 -0.000188 0.000262 Rot= 1.000000 0.000008 -0.000006 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 7.33D-15 for 3693. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3674 3460. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3693. Iteration 1 A^-1*A deviation from orthogonality is 4.25D-15 for 3663 732. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399373 A.U. after 7 cycles NFock= 7 Conv=0.46D-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 -0.000018536 -0.000014540 0.000002127 2 9 -0.000001291 0.000008196 -0.000010348 3 9 0.000015032 -0.000005733 -0.000012810 4 8 -0.000003771 0.000002697 -0.000038815 5 7 -0.000007184 0.000024741 0.000006248 6 7 0.000013840 -0.000006330 -0.000002887 7 7 0.000017853 0.000002337 -0.000003798 8 7 -0.000042497 0.000004327 -0.000009093 9 7 -0.000010028 0.000015322 -0.000011198 10 6 -0.000016418 -0.000005898 -0.000001332 11 6 -0.000001690 -0.000025752 0.000021929 12 6 0.000002844 -0.000030305 -0.000003135 13 6 -0.000033680 0.000012918 -0.000006411 14 6 0.000018037 0.000009084 0.000010072 15 6 -0.000002855 0.000013572 0.000013377 16 6 0.000086083 -0.000014308 0.000004739 17 6 0.000000660 0.000019958 -0.000010334 18 6 0.000012263 -0.000013706 0.000013902 19 6 0.000018016 -0.000037472 0.000015417 20 6 0.000004075 -0.000000009 -0.000010834 21 6 0.000009468 -0.000008198 -0.000022521 22 6 0.000017328 -0.000003242 -0.000019974 23 6 -0.000004413 0.000009198 0.000002545 24 6 -0.000011269 0.000002122 0.000015244 25 6 -0.000025678 0.000010823 0.000013899 26 6 0.000007292 -0.000013596 0.000008790 27 6 0.000006218 -0.000004115 -0.000004115 28 6 -0.000035346 0.000006868 0.000026107 29 6 0.000018920 -0.000003152 -0.000008434 30 6 0.000006066 -0.000005092 0.000006202 31 6 -0.000012835 -0.000000903 0.000016771 32 1 0.000008994 0.000002458 -0.000001006 33 1 -0.000003518 0.000008080 -0.000006644 34 1 -0.000015363 0.000007816 0.000006928 35 1 -0.000001864 0.000019915 -0.000006484 36 1 -0.000003491 0.000006890 0.000009889 37 1 -0.000008708 0.000002292 0.000004016 38 1 0.000004404 -0.000003446 0.000005487 39 1 0.000002368 -0.000003509 0.000000692 40 1 -0.000001181 0.000001180 -0.000009689 41 1 0.000002844 -0.000001596 -0.000000208 42 1 -0.000002978 0.000002930 -0.000003070 43 1 -0.000006913 0.000005972 -0.000001733 44 1 -0.000000489 0.000013483 -0.000011423 45 1 0.000009253 -0.000001560 0.000013409 46 1 0.000007088 -0.000004011 0.000003205 47 1 -0.000014930 -0.000011755 0.000003601 48 1 -0.000002018 0.000005051 -0.000008304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086083 RMS 0.000014572 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 0.000039311 RMS 0.000009252 Search for a local minimum. Step number 12 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.67D-07 DEPred=-2.66D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.77D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00198 0.00231 0.00369 0.00579 0.00811 Eigenvalues --- 0.00903 0.01042 0.01205 0.01509 0.01567 Eigenvalues --- 0.01738 0.01807 0.01928 0.02000 0.02021 Eigenvalues --- 0.02084 0.02093 0.02114 0.02128 0.02129 Eigenvalues --- 0.02132 0.02155 0.02159 0.02162 0.02167 Eigenvalues --- 0.02188 0.02194 0.02211 0.02221 0.02225 Eigenvalues --- 0.02291 0.02402 0.02437 0.02494 0.02892 Eigenvalues --- 0.04198 0.04366 0.04526 0.05055 0.05391 Eigenvalues --- 0.05513 0.05562 0.05922 0.06338 0.06605 Eigenvalues --- 0.07108 0.08271 0.08434 0.09671 0.12729 Eigenvalues --- 0.15499 0.15804 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16016 0.16023 0.16095 0.17315 0.17843 Eigenvalues --- 0.18299 0.19088 0.19936 0.21855 0.22093 Eigenvalues --- 0.22112 0.22505 0.23011 0.23352 0.23665 Eigenvalues --- 0.23986 0.24318 0.24488 0.24760 0.24960 Eigenvalues --- 0.25004 0.25012 0.25094 0.25594 0.25779 Eigenvalues --- 0.26667 0.27917 0.28194 0.28669 0.29232 Eigenvalues --- 0.29962 0.31603 0.32214 0.34337 0.34455 Eigenvalues --- 0.34517 0.34620 0.34906 0.34988 0.35176 Eigenvalues --- 0.35351 0.35386 0.35405 0.35456 0.35487 Eigenvalues --- 0.35604 0.35734 0.35813 0.35930 0.36097 Eigenvalues --- 0.37249 0.38113 0.40729 0.41169 0.41867 Eigenvalues --- 0.42414 0.42526 0.44775 0.45095 0.45770 Eigenvalues --- 0.45874 0.46106 0.46306 0.46363 0.46963 Eigenvalues --- 0.47265 0.47639 0.47966 0.49212 0.50745 Eigenvalues --- 0.51209 0.52273 0.52764 0.53912 0.58339 Eigenvalues --- 0.61733 0.64012 1.25739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.67037350D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91925 0.02643 0.01577 0.01620 0.02234 Iteration 1 RMS(Cart)= 0.00080705 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31178 0.00002 0.00001 0.00007 0.00008 3.31186 R2 3.26289 -0.00001 0.00001 -0.00007 -0.00006 3.26283 R3 2.57739 0.00000 0.00000 -0.00003 -0.00003 2.57736 R4 2.55698 0.00002 -0.00001 0.00008 0.00007 2.55705 R5 2.67217 -0.00003 -0.00002 0.00002 0.00000 2.67217 R6 1.84922 0.00001 0.00001 -0.00006 -0.00004 1.84918 R7 2.57356 0.00001 0.00000 0.00002 0.00002 2.57358 R8 2.55257 -0.00002 0.00000 -0.00005 -0.00005 2.55252 R9 2.74885 0.00000 -0.00002 0.00006 0.00004 2.74889 R10 2.50398 0.00000 0.00000 -0.00002 -0.00002 2.50396 R11 2.57697 0.00000 -0.00001 0.00004 0.00003 2.57700 R12 2.50554 0.00001 -0.00001 0.00005 0.00005 2.50559 R13 2.46841 -0.00003 -0.00001 -0.00003 -0.00004 2.46837 R14 2.61985 0.00001 0.00000 0.00003 0.00002 2.61988 R15 2.20024 -0.00002 -0.00001 0.00001 0.00001 2.20024 R16 2.04393 0.00001 0.00000 0.00000 0.00001 2.04394 R17 2.04184 0.00001 0.00001 0.00001 0.00002 2.04185 R18 2.95342 0.00000 0.00000 0.00002 0.00002 2.95344 R19 2.06046 0.00001 0.00001 -0.00001 0.00000 2.06046 R20 2.05999 0.00001 0.00001 0.00000 0.00001 2.06000 R21 2.97921 -0.00004 -0.00003 -0.00005 -0.00008 2.97913 R22 2.89503 -0.00002 0.00000 -0.00006 -0.00007 2.89496 R23 2.91591 0.00000 0.00001 -0.00004 -0.00003 2.91588 R24 2.85521 0.00000 0.00000 0.00001 0.00001 2.85523 R25 2.06435 0.00001 0.00001 0.00000 0.00001 2.06437 R26 2.06392 0.00001 0.00001 0.00000 0.00001 2.06393 R27 2.06541 0.00002 0.00001 0.00002 0.00003 2.06544 R28 2.06413 0.00001 0.00001 -0.00001 0.00000 2.06413 R29 2.59498 0.00000 0.00000 0.00001 0.00001 2.59499 R30 2.04051 0.00001 0.00001 0.00000 0.00001 2.04052 R31 2.78487 -0.00001 0.00000 -0.00001 -0.00001 2.78485 R32 2.70580 0.00002 0.00001 0.00000 0.00001 2.70581 R33 2.65858 -0.00001 -0.00001 0.00000 -0.00001 2.65857 R34 2.65729 -0.00002 -0.00001 -0.00003 -0.00004 2.65725 R35 2.62248 0.00001 0.00000 0.00003 0.00003 2.62251 R36 2.04923 0.00001 0.00001 -0.00001 0.00000 2.04923 R37 2.65765 -0.00002 -0.00001 -0.00003 -0.00003 2.65761 R38 2.04894 0.00001 0.00001 -0.00001 -0.00001 2.04894 R39 2.65556 -0.00001 -0.00001 -0.00001 -0.00001 2.65555 R40 2.62466 0.00001 0.00000 0.00003 0.00003 2.62469 R41 2.04923 0.00000 0.00001 -0.00002 -0.00001 2.04921 R42 2.04715 0.00001 0.00001 0.00000 0.00001 2.04716 R43 2.64480 0.00000 0.00000 0.00002 0.00002 2.64482 R44 2.64443 0.00001 0.00000 0.00000 0.00000 2.64443 R45 2.62503 -0.00001 0.00000 -0.00004 -0.00004 2.62499 R46 2.04411 0.00000 0.00000 0.00001 0.00001 2.04412 R47 2.62436 -0.00001 0.00000 -0.00001 -0.00001 2.62435 R48 2.63518 0.00001 0.00001 0.00000 0.00000 2.63519 R49 2.04800 0.00000 0.00000 0.00000 0.00001 2.04801 R50 2.62305 0.00001 0.00000 0.00003 0.00003 2.62308 R51 2.04840 0.00001 0.00001 0.00000 0.00001 2.04841 A1 1.55934 0.00000 0.00000 -0.00001 -0.00001 1.55933 A2 1.86072 -0.00003 -0.00002 -0.00010 -0.00012 1.86059 A3 1.90943 0.00000 -0.00001 0.00001 0.00000 1.90943 A4 2.11326 0.00000 -0.00001 -0.00001 -0.00002 2.11324 A5 2.26036 0.00000 0.00001 0.00000 0.00001 2.26037 A6 1.78754 0.00000 0.00001 0.00000 0.00000 1.78754 A7 1.78654 -0.00001 0.00001 -0.00004 -0.00003 1.78651 A8 1.96488 0.00001 0.00001 0.00002 0.00003 1.96491 A9 2.01073 0.00000 -0.00001 0.00001 0.00001 2.01074 A10 2.12183 0.00000 0.00001 0.00003 0.00003 2.12187 A11 2.15059 -0.00001 0.00000 -0.00004 -0.00004 2.15055 A12 1.93054 0.00001 0.00000 0.00002 0.00002 1.93056 A13 2.14591 0.00000 0.00002 -0.00007 -0.00005 2.14586 A14 2.20668 -0.00001 -0.00002 0.00005 0.00003 2.20672 A15 1.97758 0.00002 -0.00001 0.00008 0.00007 1.97765 A16 1.89259 -0.00001 0.00002 -0.00013 -0.00011 1.89248 A17 1.85833 -0.00001 -0.00003 -0.00002 -0.00005 1.85828 A18 1.92549 0.00000 0.00001 -0.00004 -0.00003 1.92545 A19 1.91179 0.00000 0.00000 0.00006 0.00006 1.91185 A20 1.89540 0.00001 0.00001 0.00005 0.00006 1.89546 A21 1.91632 0.00001 -0.00001 0.00003 0.00002 1.91634 A22 1.92332 0.00000 -0.00001 -0.00008 -0.00009 1.92323 A23 1.87052 -0.00002 -0.00002 -0.00017 -0.00019 1.87033 A24 1.90641 -0.00002 0.00001 -0.00005 -0.00004 1.90637 A25 1.91824 0.00002 0.00002 0.00011 0.00014 1.91838 A26 1.92886 0.00001 0.00001 0.00016 0.00016 1.92902 A27 1.95012 0.00001 0.00000 0.00005 0.00005 1.95016 A28 1.93436 0.00000 0.00001 0.00001 0.00002 1.93438 A29 1.88109 -0.00001 -0.00001 -0.00008 -0.00009 1.88100 A30 1.91053 -0.00001 -0.00002 0.00001 -0.00001 1.91051 A31 1.89748 0.00000 0.00001 0.00003 0.00004 1.89752 A32 1.88869 0.00001 0.00002 -0.00002 0.00000 1.88869 A33 1.92684 0.00000 -0.00002 0.00005 0.00003 1.92687 A34 1.92357 0.00001 0.00002 -0.00001 0.00000 1.92357 A35 1.93223 0.00000 0.00001 -0.00006 -0.00005 1.93218 A36 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A37 1.89632 0.00000 -0.00001 0.00003 0.00003 1.89635 A38 1.88831 0.00000 0.00001 -0.00002 -0.00001 1.88830 A39 1.98023 0.00000 0.00000 -0.00002 -0.00002 1.98021 A40 2.14091 -0.00004 0.00000 -0.00025 -0.00025 2.14066 A41 2.16169 0.00004 0.00000 0.00026 0.00026 2.16195 A42 1.93130 0.00000 0.00000 0.00004 0.00003 1.93133 A43 2.10361 0.00000 0.00001 -0.00006 -0.00005 2.10356 A44 2.24804 0.00000 -0.00001 0.00002 0.00002 2.24806 A45 1.98895 -0.00001 0.00000 -0.00003 -0.00003 1.98892 A46 2.08806 0.00000 -0.00001 0.00002 0.00002 2.08808 A47 2.20610 0.00001 0.00001 0.00001 0.00002 2.20611 A48 2.11520 0.00001 0.00000 0.00003 0.00003 2.11523 A49 2.09635 0.00000 0.00000 0.00002 0.00002 2.09637 A50 2.07163 -0.00001 0.00000 -0.00005 -0.00005 2.07158 A51 2.11037 0.00000 0.00000 0.00002 0.00002 2.11040 A52 2.09810 0.00000 -0.00001 0.00001 0.00001 2.09810 A53 2.07459 0.00000 0.00001 -0.00004 -0.00003 2.07456 A54 2.09172 0.00001 0.00001 0.00001 0.00002 2.09174 A55 2.09823 0.00000 0.00001 0.00000 0.00000 2.09824 A56 2.09319 -0.00001 -0.00001 0.00000 -0.00002 2.09318 A57 2.09552 0.00001 0.00001 0.00001 0.00001 2.09553 A58 2.09695 0.00001 0.00001 0.00001 0.00002 2.09697 A59 2.09072 -0.00002 -0.00002 -0.00002 -0.00003 2.09068 A60 2.09184 0.00001 0.00001 0.00000 0.00001 2.09185 A61 2.09298 -0.00001 -0.00001 0.00001 -0.00001 2.09297 A62 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A63 2.11005 0.00000 0.00000 0.00004 0.00003 2.11009 A64 2.08358 0.00000 0.00000 -0.00002 -0.00002 2.08356 A65 2.08951 0.00000 0.00001 -0.00002 -0.00001 2.08950 A66 2.10487 -0.00003 -0.00001 -0.00012 -0.00012 2.10475 A67 2.13952 0.00003 0.00000 0.00012 0.00012 2.13964 A68 2.03874 0.00000 0.00001 0.00000 0.00000 2.03874 A69 2.09412 0.00000 0.00000 0.00001 0.00001 2.09414 A70 2.09044 0.00000 0.00000 0.00003 0.00003 2.09047 A71 2.09862 0.00000 0.00001 -0.00005 -0.00004 2.09858 A72 2.06800 0.00000 0.00000 -0.00002 -0.00002 2.06798 A73 2.07503 -0.00001 -0.00001 0.00001 0.00000 2.07503 A74 2.14015 0.00001 0.00000 0.00002 0.00002 2.14017 A75 2.06053 -0.00001 0.00000 -0.00003 -0.00003 2.06050 A76 2.10188 0.00001 0.00000 0.00004 0.00004 2.10192 A77 2.12078 0.00000 0.00000 -0.00001 -0.00001 2.12077 A78 2.08078 0.00001 0.00000 0.00003 0.00004 2.08082 A79 2.12043 0.00000 0.00000 -0.00004 -0.00003 2.12040 A80 2.08198 0.00000 -0.00001 0.00000 -0.00001 2.08197 A81 2.08061 0.00002 0.00001 0.00007 0.00008 2.08069 A82 2.05053 -0.00001 0.00000 -0.00004 -0.00004 2.05049 A83 2.15205 -0.00001 -0.00001 -0.00003 -0.00004 2.15201 A84 3.14143 0.00000 0.00003 -0.00003 0.00000 3.14143 A85 3.14224 -0.00002 -0.00014 -0.00016 -0.00030 3.14194 D1 0.00087 0.00001 -0.00002 0.00027 0.00025 0.00112 D2 3.11457 0.00001 0.00001 -0.00005 -0.00004 3.11453 D3 0.00625 -0.00001 0.00003 -0.00027 -0.00024 0.00600 D4 -3.11403 -0.00001 0.00002 -0.00028 -0.00026 -3.11429 D5 1.27537 -0.00001 -0.00010 -0.00021 -0.00031 1.27506 D6 -0.82528 0.00000 -0.00010 -0.00011 -0.00021 -0.82549 D7 -2.92492 0.00000 -0.00009 -0.00015 -0.00024 -2.92516 D8 0.00006 0.00000 0.00001 0.00005 0.00006 0.00011 D9 3.12534 0.00000 -0.00006 -0.00006 -0.00012 3.12522 D10 -0.00071 0.00000 -0.00001 0.00000 -0.00001 -0.00072 D11 -3.13166 0.00000 -0.00003 0.00010 0.00008 -3.13158 D12 -3.12419 0.00000 0.00007 0.00011 0.00018 -3.12401 D13 0.02805 0.00000 0.00005 0.00022 0.00027 0.02831 D14 -1.53794 0.00001 -0.00018 0.00063 0.00045 -1.53748 D15 2.60135 0.00000 -0.00020 0.00072 0.00052 2.60187 D16 0.56472 0.00000 -0.00021 0.00074 0.00053 0.56525 D17 1.58371 0.00000 -0.00026 0.00050 0.00024 1.58395 D18 -0.56019 0.00000 -0.00028 0.00060 0.00031 -0.55988 D19 -2.59682 0.00000 -0.00029 0.00061 0.00032 -2.59650 D20 0.00061 0.00000 -0.00001 -0.00008 -0.00008 0.00053 D21 3.13449 0.00000 -0.00001 -0.00001 -0.00002 3.13448 D22 -0.00102 0.00000 0.00000 0.00007 0.00008 -0.00094 D23 -3.13476 0.00000 0.00001 0.00000 0.00001 -3.13475 D24 0.00099 0.00000 0.00001 -0.00004 -0.00003 0.00096 D25 3.13149 0.00000 0.00002 -0.00015 -0.00013 3.13136 D26 -0.00776 -0.00001 0.00001 -0.00019 -0.00018 -0.00794 D27 -3.12108 0.00000 -0.00002 0.00014 0.00012 -3.12096 D28 0.01289 0.00000 0.00001 -0.00002 -0.00001 0.01288 D29 -3.14105 0.00000 0.00000 0.00004 0.00004 -3.14101 D30 0.94316 0.00000 -0.00012 0.00004 -0.00009 0.94307 D31 3.05403 -0.00001 -0.00013 -0.00008 -0.00021 3.05382 D32 -1.11025 0.00001 -0.00011 0.00015 0.00005 -1.11020 D33 3.06877 0.00000 -0.00010 -0.00010 -0.00021 3.06856 D34 -1.10355 -0.00001 -0.00011 -0.00022 -0.00033 -1.10388 D35 1.01536 0.00001 -0.00009 0.00002 -0.00007 1.01529 D36 -1.12889 0.00000 -0.00008 -0.00003 -0.00011 -1.12900 D37 0.98198 -0.00001 -0.00009 -0.00015 -0.00023 0.98174 D38 3.10089 0.00001 -0.00006 0.00009 0.00002 3.10091 D39 -1.06206 0.00001 0.00003 -0.00013 -0.00010 -1.06216 D40 1.07382 0.00000 0.00001 -0.00008 -0.00007 1.07375 D41 3.13754 0.00001 0.00003 -0.00015 -0.00012 3.13742 D42 3.11452 0.00001 0.00004 -0.00009 -0.00005 3.11448 D43 -1.03278 0.00000 0.00001 -0.00003 -0.00002 -1.03280 D44 1.03094 0.00001 0.00004 -0.00010 -0.00006 1.03088 D45 1.00207 -0.00001 0.00001 -0.00030 -0.00029 1.00178 D46 3.13795 -0.00002 -0.00002 -0.00024 -0.00026 3.13769 D47 -1.08152 -0.00001 0.00000 -0.00031 -0.00030 -1.08182 D48 -0.00811 -0.00001 -0.00003 -0.00015 -0.00019 -0.00830 D49 -3.13777 -0.00001 -0.00003 -0.00009 -0.00012 -3.13789 D50 2.07355 0.00000 -0.00004 -0.00015 -0.00020 2.07336 D51 -1.05611 0.00000 -0.00004 -0.00009 -0.00013 -1.05624 D52 -2.10422 0.00000 -0.00002 -0.00004 -0.00006 -2.10428 D53 1.04931 0.00000 -0.00001 0.00002 0.00001 1.04932 D54 1.01133 0.00000 -0.00003 -0.00018 -0.00021 1.01112 D55 3.10544 0.00000 -0.00004 -0.00015 -0.00019 3.10525 D56 -1.08927 0.00000 -0.00001 -0.00022 -0.00023 -1.08950 D57 -1.13814 0.00000 -0.00003 -0.00023 -0.00025 -1.13840 D58 0.95597 0.00000 -0.00003 -0.00020 -0.00024 0.95573 D59 3.04444 0.00000 -0.00001 -0.00027 -0.00028 3.04416 D60 3.08521 0.00000 -0.00004 -0.00023 -0.00027 3.08494 D61 -1.10387 0.00000 -0.00005 -0.00021 -0.00025 -1.10412 D62 0.98460 0.00000 -0.00002 -0.00027 -0.00029 0.98431 D63 2.35894 0.00000 0.00004 0.00057 0.00061 2.35955 D64 -0.81346 0.00000 0.00007 0.00021 0.00028 -0.81318 D65 -1.76547 0.00000 0.00002 0.00064 0.00067 -1.76480 D66 1.34531 0.00000 0.00005 0.00029 0.00034 1.34565 D67 0.29985 0.00001 0.00003 0.00068 0.00071 0.30055 D68 -2.87256 0.00000 0.00006 0.00032 0.00038 -2.87218 D69 -0.01196 0.00001 -0.00003 0.00023 0.00020 -0.01176 D70 -3.14022 0.00001 -0.00001 0.00016 0.00014 -3.14008 D71 3.10607 0.00000 -0.00002 0.00024 0.00022 3.10629 D72 -0.02218 0.00000 -0.00001 0.00016 0.00016 -0.02203 D73 2.88190 0.00001 -0.00011 0.00102 0.00091 2.88281 D74 -0.26152 0.00001 -0.00011 0.00102 0.00091 -0.26061 D75 -0.27371 0.00001 -0.00013 0.00110 0.00097 -0.27274 D76 2.86606 0.00001 -0.00013 0.00109 0.00097 2.86702 D77 3.13053 0.00000 -0.00001 0.00008 0.00007 3.13060 D78 -0.02856 0.00000 -0.00003 0.00016 0.00013 -0.02843 D79 -0.00926 0.00000 -0.00001 0.00008 0.00007 -0.00919 D80 3.11483 0.00000 -0.00003 0.00016 0.00013 3.11496 D81 -3.13358 0.00000 0.00001 -0.00007 -0.00006 -3.13364 D82 -0.00076 0.00000 0.00002 -0.00007 -0.00005 -0.00081 D83 0.00624 0.00000 0.00001 -0.00007 -0.00006 0.00618 D84 3.13906 0.00000 0.00002 -0.00007 -0.00005 3.13901 D85 0.00604 0.00000 0.00000 -0.00003 -0.00003 0.00601 D86 3.13868 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.11828 0.00000 0.00002 -0.00010 -0.00009 -3.11837 D88 0.01435 0.00000 0.00001 -0.00008 -0.00006 0.01429 D89 3.13872 0.00000 0.00001 -0.00005 -0.00003 3.13869 D90 0.00032 0.00000 0.00001 -0.00003 -0.00002 0.00029 D91 0.00606 0.00000 0.00002 -0.00008 -0.00006 0.00600 D92 -3.13235 0.00000 0.00001 -0.00006 -0.00005 -3.13239 D93 3.14149 0.00000 -0.00002 0.00006 0.00004 3.14153 D94 0.00349 0.00000 -0.00002 0.00004 0.00002 0.00351 D95 -0.00329 0.00000 -0.00001 0.00004 0.00003 -0.00326 D96 -3.14129 0.00000 -0.00001 0.00002 0.00001 -3.14128 D97 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D98 -3.13284 0.00000 -0.00001 0.00001 0.00000 -3.13284 D99 3.13794 0.00000 0.00000 0.00003 0.00003 3.13797 D100 0.00515 0.00000 -0.00001 0.00003 0.00002 0.00517 D101 -3.13024 0.00000 0.00000 0.00007 0.00007 -3.13018 D102 0.01207 0.00000 -0.00002 0.00012 0.00010 0.01217 D103 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D104 -3.14078 0.00000 -0.00003 0.00006 0.00004 -3.14075 D105 -0.00855 0.00000 -0.00001 -0.00005 -0.00007 -0.00862 D106 3.13089 0.00000 -0.00001 -0.00004 -0.00005 3.13084 D107 -3.13863 0.00000 -0.00001 0.00001 0.00000 -3.13863 D108 0.00080 0.00000 0.00000 0.00002 0.00002 0.00082 D109 3.14082 0.00000 0.00000 -0.00004 -0.00003 3.14079 D110 -0.00093 0.00000 0.00001 -0.00004 -0.00002 -0.00095 D111 -0.00150 0.00000 0.00003 -0.00009 -0.00006 -0.00156 D112 3.13994 0.00000 0.00004 -0.00009 -0.00005 3.13989 D113 -3.14088 0.00000 -0.00001 0.00003 0.00002 -3.14085 D114 0.00059 0.00000 0.00000 0.00002 0.00002 0.00061 D115 0.00087 0.00000 -0.00001 0.00003 0.00001 0.00089 D116 -3.14085 0.00000 -0.00001 0.00002 0.00001 -3.14084 D117 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D118 -3.14103 0.00000 0.00001 -0.00001 0.00000 -3.14103 D119 -3.14145 0.00000 0.00000 0.00001 0.00001 -3.14144 D120 0.00070 0.00000 0.00001 -0.00001 0.00000 0.00070 D121 3.13861 0.00000 0.00001 -0.00002 -0.00001 3.13860 D122 -0.00086 0.00000 0.00000 -0.00003 -0.00003 -0.00089 D123 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14019 0.00000 0.00000 -0.00001 -0.00002 3.14017 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.004569 0.000006 NO RMS Displacement 0.000807 0.000004 NO Predicted change in Energy=-7.466812D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977836 7.978788 6.708252 2 9 0 -1.990729 10.824607 2.785477 3 9 0 2.388685 9.338531 -0.083114 4 8 0 1.104420 8.426911 4.470183 5 7 0 1.120468 11.246562 5.076498 6 7 0 2.164397 10.972006 5.906887 7 7 0 2.661266 12.730586 4.559664 8 7 0 -0.490482 7.369040 6.504711 9 7 0 3.757645 4.164678 12.008419 10 6 0 3.056199 11.886882 5.555578 11 6 0 1.439535 12.294221 4.285866 12 6 0 -0.095680 10.449158 5.110167 13 6 0 -0.042025 9.199523 4.173059 14 6 0 -1.346698 8.339086 4.379912 15 6 0 -1.371748 7.106901 3.451475 16 6 0 -1.471515 7.889324 5.816927 17 6 0 -2.190739 7.268127 8.070837 18 6 0 -0.870254 7.016228 7.790535 19 6 0 2.974389 4.649312 11.296184 20 6 0 0.118107 6.414452 8.703082 21 6 0 -0.125422 6.327075 10.085939 22 6 0 0.803779 5.747524 10.938360 23 6 0 2.010849 5.244992 10.420421 24 6 0 2.269363 5.333000 9.041957 25 6 0 1.330399 5.911953 8.197992 26 6 0 0.080393 9.647021 2.713053 27 6 0 1.194090 9.283120 1.947498 28 6 0 1.298689 9.707229 0.628880 29 6 0 0.330789 10.492066 0.015844 30 6 0 -0.784837 10.862707 0.765897 31 6 0 -0.886787 10.438659 2.083674 32 1 0 4.021586 11.951707 6.039003 33 1 0 0.762666 12.701847 3.548863 34 1 0 0.928410 7.982280 5.323922 35 1 0 -2.204864 8.972807 4.144703 36 1 0 -2.741411 7.062359 8.976584 37 1 0 -1.041178 6.728988 10.505214 38 1 0 0.605639 5.688552 12.002721 39 1 0 3.199280 4.945935 8.640269 40 1 0 1.528395 5.971318 7.134584 41 1 0 1.970664 8.671053 2.386119 42 1 0 0.448291 10.802420 -1.015857 43 1 0 -1.573937 11.473772 0.342913 44 1 0 -0.935495 11.089687 4.839435 45 1 0 -0.224320 10.125120 6.143018 46 1 0 -0.492700 6.482143 3.624152 47 1 0 -2.267067 6.509350 3.641082 48 1 0 -1.382030 7.413406 2.403119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945830 0.000000 3 F 8.761912 5.442105 0.000000 4 O 4.677027 4.262292 4.817977 0.000000 5 N 5.489723 3.886692 5.645401 2.884148 0.000000 6 N 6.003673 5.199038 6.212782 3.108887 1.361879 7 N 7.680852 5.331187 5.756364 4.577488 2.200796 8 N 2.569076 5.293807 7.454391 2.793225 4.435102 9 N 9.381146 12.746024 13.223009 9.057109 10.254721 10 C 7.280895 5.854346 6.223706 4.118122 2.094417 11 C 6.633557 4.022144 5.359569 3.886176 1.350737 12 C 4.118668 3.022641 5.863082 2.437069 1.454649 13 C 4.066496 2.892012 4.903333 1.414053 2.521500 14 C 2.865588 3.022386 5.905131 2.454352 3.876281 15 C 3.734475 3.827275 5.622664 2.985230 5.097905 16 C 1.752560 4.251489 7.198044 2.956038 4.305538 17 C 1.726616 6.373664 9.578341 5.016529 5.979808 18 C 2.557296 6.388257 8.832221 4.112675 5.405987 19 C 8.219703 11.628362 12.321535 8.022551 9.254470 20 C 4.001419 7.675592 9.534307 4.789597 6.124225 21 C 4.719448 8.775187 10.899506 6.120338 7.130785 22 C 6.096964 10.002778 11.699579 7.007625 8.043702 23 C 6.792704 10.268257 11.279365 6.808198 8.085118 24 C 6.322932 9.351453 9.966214 5.641852 7.212145 25 C 5.005199 8.028660 9.024307 4.502514 6.184323 26 C 5.300696 2.383590 3.638946 2.371668 3.037460 27 C 6.463051 3.636133 2.356590 2.665535 3.694748 28 C 7.631181 4.088974 1.353132 4.053710 4.709842 29 C 7.877303 3.629173 2.361222 4.970363 5.177169 30 C 6.959728 2.352515 3.621489 4.819142 4.728510 31 C 5.640050 1.363881 4.078477 3.702359 3.693071 32 H 8.076131 6.928472 6.853858 4.836863 3.136899 33 H 6.802968 3.418768 5.210287 4.386423 2.139987 34 H 4.144290 4.800406 5.762626 0.978543 3.279275 35 H 2.856106 2.307058 6.253709 3.369762 4.134735 36 H 2.457859 7.283395 10.657250 6.079480 6.901619 37 H 4.441797 8.790340 11.431813 6.626321 7.385942 38 H 6.791015 10.866361 12.750255 8.030350 8.895454 39 H 7.147563 9.786398 9.800478 5.821963 7.531257 40 H 4.951547 7.406307 8.010829 3.648112 5.677176 41 H 6.606642 4.526579 2.591790 2.270090 3.820238 42 H 8.909158 4.516575 2.603480 6.014165 6.145395 43 H 7.396173 2.561493 4.521408 5.787168 5.451447 44 H 4.164292 2.324335 6.192593 3.374607 2.075522 45 H 3.536676 3.857793 6.797885 2.729073 2.050257 46 H 4.234091 4.669525 5.495922 2.654936 5.235581 47 H 3.474475 4.407933 6.599237 3.966280 5.998083 48 H 4.626059 3.486117 4.909761 3.388566 5.301183 6 7 8 9 10 6 N 0.000000 7 N 2.270351 0.000000 8 N 4.515212 6.516356 0.000000 9 N 9.279377 11.404419 7.655410 0.000000 10 C 1.325039 1.363691 5.821572 10.087795 0.000000 11 C 2.213908 1.325899 5.736344 11.449931 2.095638 12 C 2.452770 3.620597 3.404078 10.095973 3.492819 13 C 3.319059 4.463816 2.998063 10.058827 4.328077 14 C 4.646688 5.948223 2.487744 10.083358 5.775340 15 C 5.785534 7.008503 3.188667 10.401376 6.847056 16 C 4.767690 6.488328 1.306204 8.919174 6.045574 17 C 6.112987 8.106093 2.313830 7.779409 7.428983 18 C 5.329673 7.454130 1.386378 6.880358 6.643443 19 C 8.347279 10.525480 6.508491 1.164319 9.238164 20 C 5.725147 7.970516 2.472742 5.406752 6.963236 21 C 6.654557 8.905633 3.747552 4.842530 7.845912 22 C 7.379852 9.638526 4.895066 3.517918 8.469915 23 C 7.293439 9.529199 5.108916 2.596172 8.299046 24 C 6.452756 8.658454 4.266124 3.518502 7.465073 25 C 5.616836 7.842346 2.881997 4.843949 6.757256 26 C 4.037231 4.424845 4.460019 11.400969 4.685333 27 C 4.412549 4.567388 5.222038 11.575508 4.823408 28 C 5.496041 5.142797 6.572187 12.894193 5.666752 29 C 6.188445 5.575696 7.247978 13.985744 6.329457 30 C 5.927875 5.455022 6.725053 13.852510 6.224430 31 C 4.920481 4.896135 5.396776 12.626723 5.449643 32 H 2.103906 2.155358 6.447982 9.815366 1.081608 33 H 3.243066 2.151098 6.224648 12.386171 3.154578 34 H 3.287244 5.112073 1.945143 8.201290 4.452760 35 H 5.117863 6.162168 3.328785 10.977597 6.177474 36 H 6.983934 8.990379 3.357215 7.734747 8.282004 37 H 7.030186 9.223711 4.088637 5.644821 8.239616 38 H 8.216070 10.450596 5.852661 3.501051 9.273090 39 H 6.697454 8.805770 4.903712 3.502365 7.596877 40 H 5.188315 7.321292 2.535001 5.655773 6.310416 41 H 4.210430 4.656290 4.971447 10.774478 4.643857 42 H 7.134295 6.300914 8.320357 14.988102 7.152692 43 H 6.721958 6.107169 7.482677 14.762542 6.984318 44 H 3.280645 3.963270 4.100536 11.017061 4.133037 45 H 2.545377 4.197865 2.792425 9.262065 3.769708 46 H 5.694727 7.061567 3.014003 9.681529 6.748059 47 H 6.684837 7.989746 3.477887 10.573881 7.805147 48 H 6.125125 7.019354 4.197605 11.368037 7.046124 11 12 13 14 15 11 C 0.000000 12 C 2.537836 0.000000 13 C 3.432914 1.562894 0.000000 14 C 4.838908 2.559438 1.576487 0.000000 15 C 5.958842 3.943385 2.582230 1.543017 0.000000 16 C 5.497406 2.990849 2.542118 1.510920 2.493492 17 C 7.264056 4.824293 4.851798 3.934754 4.694172 18 C 6.743518 4.423725 4.305679 3.689079 4.368885 19 C 10.485464 9.018334 8.974524 8.951036 9.298823 20 C 7.471924 5.406810 5.320091 4.953753 5.502593 21 C 8.467394 6.461483 6.574196 6.172394 6.795408 22 C 9.355165 7.542031 7.642053 7.372516 7.914182 23 C 9.362200 7.727846 7.673470 7.571941 7.967112 24 C 8.471577 6.872225 6.633150 6.621716 6.903470 25 C 7.486653 5.670502 5.375104 5.256953 5.590968 26 C 3.365810 2.533887 1.531946 2.554545 3.017646 27 C 3.820332 3.609103 2.547172 3.641900 3.685295 28 C 4.481730 4.751489 3.823150 4.789585 4.675465 29 C 4.765518 5.112323 4.369450 5.147269 5.114835 30 C 4.403094 4.417990 3.863509 4.443585 4.654339 31 C 3.701963 3.128197 2.571889 3.145223 3.634099 32 H 3.139713 4.480209 5.250638 6.679977 7.697759 33 H 1.080501 2.872113 3.647386 4.916680 5.989042 34 H 4.464487 2.679541 1.935952 2.488892 3.092421 35 H 4.932885 2.749616 2.174874 1.092416 2.157835 36 H 8.176523 5.780959 5.909993 4.970378 5.692521 37 H 8.706666 6.621190 6.870082 6.340748 7.071585 38 H 10.192159 8.406101 8.605231 8.303263 8.890759 39 H 8.720942 7.321465 6.968144 7.094367 7.244837 40 H 6.935574 5.175610 4.653832 4.632570 4.823450 41 H 4.125346 3.853813 2.742873 3.884624 3.840999 42 H 5.596097 6.160265 5.452938 6.197121 6.076714 43 H 5.030013 5.095271 4.710518 5.116175 5.364103 44 H 2.719946 1.090349 2.194326 2.818875 4.240204 45 H 3.304909 1.090105 2.184193 2.749217 4.203646 46 H 6.160491 4.254771 2.808658 2.179157 1.092184 47 H 6.900679 4.732359 3.531408 2.177357 1.092984 48 H 5.943763 4.265981 2.849301 2.183081 1.092292 16 17 18 19 20 16 C 0.000000 17 C 2.446074 0.000000 18 C 2.240299 1.373209 0.000000 19 C 7.764406 6.628695 5.716043 0.000000 20 C 3.609991 2.541508 1.473680 4.242434 0.000000 21 C 4.740997 3.035086 2.509698 3.726716 1.406852 22 C 5.999446 4.416113 3.784283 2.458791 2.431339 23 C 6.349134 5.221777 4.284196 1.431853 2.810581 24 C 5.561455 4.957852 3.775779 2.458868 2.431518 25 C 4.174947 3.775419 2.495660 3.727702 1.406156 26 C 3.889981 6.286735 5.797036 10.345165 6.806715 27 C 4.901081 7.280971 6.598590 10.584874 7.417878 28 C 6.155862 8.573683 7.952050 11.924003 8.799368 29 C 6.608717 9.035199 8.600569 12.975841 9.598973 30 C 5.901308 8.261944 8.009259 12.791598 9.143368 31 C 4.558310 6.899180 6.654440 11.545369 7.811569 32 H 6.835673 8.040974 7.166374 9.058672 7.279812 33 H 5.770273 7.661342 7.279043 11.391049 8.155536 34 H 2.451802 4.217185 3.201973 7.138811 3.812270 35 H 2.123221 4.280265 4.347582 9.831629 5.720156 36 H 3.504275 1.079795 2.215868 6.623723 2.944729 37 H 4.848876 2.745605 2.735179 4.590802 2.165768 38 H 6.886365 5.076859 4.656554 2.681453 3.413538 39 H 6.200897 5.896535 4.644273 2.681873 3.413813 40 H 3.796634 4.048486 2.697337 4.599729 2.155335 41 H 4.922413 7.183419 6.325897 9.827061 6.959040 42 H 7.671944 10.100679 9.676071 13.993865 10.668695 43 H 6.543973 8.819791 8.708154 13.683372 9.917265 44 H 3.388972 5.159644 5.030538 9.922461 6.155945 45 H 2.580816 3.968085 3.577255 8.171373 4.521088 46 H 2.783254 4.824326 4.217409 8.616266 5.115975 47 H 2.696579 4.494920 4.407491 9.462198 5.596598 48 H 3.447984 5.726967 5.426225 10.281303 6.552698 21 22 23 24 25 21 C 0.000000 22 C 1.387774 0.000000 23 C 2.417940 1.406348 0.000000 24 C 2.795189 2.432306 1.405255 0.000000 25 C 2.419935 2.795350 2.418066 1.388927 0.000000 26 C 8.088501 9.131541 9.083394 7.966015 6.752614 27 C 8.758626 9.668939 9.421465 8.190910 7.102958 28 C 10.143445 11.054844 10.783923 9.531838 8.467382 29 C 10.906975 11.917876 11.773259 10.575668 9.429963 30 C 10.386046 11.496426 11.514531 10.411482 9.177157 31 C 9.028900 10.162196 10.240694 9.189490 7.924131 32 H 8.075385 8.535213 8.259534 7.476316 6.955742 33 H 9.173864 10.147362 10.216700 9.313652 8.248598 34 H 5.150444 6.044136 5.885467 4.758216 3.564846 35 H 6.828049 8.099886 8.429322 7.566372 6.188381 36 H 2.935083 4.259781 5.288806 5.301209 4.302241 37 H 1.084405 2.134187 3.394746 3.879380 3.408107 38 H 2.148539 1.084252 2.162182 3.414751 3.879582 39 H 3.879581 3.414995 2.161191 1.084397 2.149772 40 H 3.401789 3.878642 3.399565 2.143491 1.083311 41 H 8.317153 9.113149 8.734388 7.451980 6.465326 42 H 11.983644 12.983900 12.810740 11.592690 10.468514 43 H 11.113651 12.276276 12.377583 11.320486 10.053420 44 H 7.131935 8.292205 8.601675 7.814841 6.574428 45 H 5.475541 6.573861 6.863513 6.130801 4.938709 46 H 6.474073 7.464460 7.347624 6.188871 4.956694 47 H 6.793825 7.953663 8.115332 7.150696 5.836444 48 H 7.860337 8.966786 8.971665 7.857157 6.572075 26 27 28 29 30 26 C 0.000000 27 C 1.399578 0.000000 28 C 2.414880 1.389087 0.000000 29 C 2.837558 2.436827 1.388745 0.000000 30 C 2.453147 2.794178 2.386417 1.394481 0.000000 31 C 1.399373 2.384085 2.725384 2.400264 1.388073 32 H 5.648586 5.644157 6.459201 7.213250 7.217567 33 H 3.239759 3.799762 4.216795 4.189496 3.677241 34 H 3.210472 3.628086 5.015572 5.901853 5.657532 35 H 2.779673 4.059173 5.017496 5.077910 4.123654 36 H 7.339951 8.356315 9.643750 10.074531 9.256684 37 H 8.395868 9.206221 10.577658 11.228087 10.583365 38 H 10.111543 10.694611 12.082812 12.916444 12.448756 39 H 8.182882 8.223451 9.511284 10.647466 10.624835 40 H 5.929371 6.163250 7.505596 8.517505 8.356847 41 H 2.152330 1.081703 2.147812 3.409323 3.875726 42 H 3.921105 3.412618 2.151228 1.083758 2.167692 43 H 3.419267 3.877579 3.384440 2.167649 1.083972 44 H 2.763116 4.020213 4.963016 5.022714 4.082637 45 H 3.476505 4.508130 5.735843 6.163202 5.456339 46 H 3.342902 3.674493 4.752042 5.456877 5.238732 47 H 4.027007 4.747803 5.658127 5.979401 5.423597 48 H 2.687708 3.215558 3.949152 4.255700 3.864559 31 32 33 34 35 31 C 0.000000 32 H 6.482752 0.000000 33 H 3.160616 4.169420 0.000000 34 H 4.452858 5.082857 5.045059 0.000000 35 H 2.851997 7.157576 4.802812 3.491290 0.000000 36 H 7.896280 8.847217 8.575695 5.258877 5.223483 37 H 9.203685 8.535538 9.344502 5.682940 6.844339 38 H 11.098574 9.298481 10.985385 7.069069 8.968484 39 H 9.479183 7.518218 9.592376 5.037301 8.101270 40 H 7.162536 6.571252 7.664447 2.771723 5.646728 41 H 3.373564 5.320952 4.365608 3.192396 4.540783 42 H 3.394385 7.991267 4.954122 6.955321 6.084249 43 H 2.138664 7.998984 4.152831 6.577439 4.594181 44 H 2.832036 5.172494 2.673647 3.655796 2.564202 45 H 4.124977 4.623306 3.787255 2.567386 3.040335 46 H 4.264082 7.491757 6.345576 2.675665 3.066901 47 H 4.446365 8.655428 6.894549 3.900327 2.515179 48 H 3.082121 7.938192 5.820658 3.767338 2.478286 36 37 38 39 40 36 H 0.000000 37 H 2.310549 0.000000 38 H 4.716736 2.457040 0.000000 39 H 6.315392 4.963747 4.310978 0.000000 40 H 4.776461 4.305568 4.962882 2.471914 0.000000 41 H 8.259891 8.874825 10.160593 7.382439 5.480155 42 H 11.136029 12.310420 13.987844 11.623559 9.536029 43 H 9.765441 11.228052 13.197366 11.586301 9.275142 44 H 6.049521 7.150379 9.102748 8.323965 6.126676 45 H 4.872920 5.588356 7.396492 6.691880 4.616198 46 H 5.834542 6.907298 8.487435 6.414989 4.082756 47 H 5.385017 6.976199 8.879368 7.570806 5.186479 48 H 6.721726 8.138092 9.953809 8.122737 5.739072 41 42 43 44 45 41 H 0.000000 42 H 4.293458 0.000000 43 H 4.959246 2.527128 0.000000 44 H 4.507139 6.023440 4.557833 0.000000 45 H 4.587653 7.222231 6.105861 1.770731 0.000000 46 H 3.520259 6.409363 6.070582 4.785649 4.437116 47 H 4.919986 6.891349 6.000319 4.918193 4.848329 48 H 3.580855 5.150232 4.557176 4.432840 4.762408 46 47 48 46 H 0.000000 47 H 1.774657 0.000000 48 H 1.774565 1.770073 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268653 0.0712280 0.0648150 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0510175601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= 0.000273 -0.000328 0.000340 Rot= 1.000000 0.000012 0.000002 -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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1625 1407. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3702. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1625 1407. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399381 A.U. after 6 cycles NFock= 6 Conv=0.95D-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 -0.000007765 0.000009107 0.000004058 2 9 0.000003011 -0.000000373 0.000011026 3 9 -0.000005713 0.000000357 -0.000001499 4 8 -0.000002971 -0.000000235 -0.000011610 5 7 -0.000002652 -0.000009045 0.000011885 6 7 0.000005505 -0.000004866 0.000005926 7 7 -0.000007251 -0.000006832 0.000006749 8 7 -0.000025242 0.000015496 -0.000017778 9 7 -0.000020204 0.000008941 -0.000017482 10 6 -0.000009017 0.000001659 -0.000020932 11 6 0.000010603 -0.000004124 0.000009027 12 6 0.000015276 -0.000005205 -0.000013280 13 6 -0.000007089 -0.000000983 0.000002348 14 6 0.000026693 0.000019539 0.000008641 15 6 -0.000012040 0.000006686 0.000005094 16 6 0.000029483 -0.000025760 0.000007314 17 6 -0.000001610 0.000001761 -0.000003337 18 6 0.000004751 -0.000004186 0.000009757 19 6 0.000028392 -0.000021075 0.000018919 20 6 0.000002706 0.000002039 -0.000003026 21 6 0.000011571 -0.000011287 -0.000003192 22 6 -0.000004596 0.000006519 -0.000023696 23 6 0.000000642 -0.000000788 -0.000002279 24 6 -0.000020545 0.000007102 0.000004401 25 6 -0.000000963 0.000000242 0.000005150 26 6 -0.000000378 0.000003525 -0.000002522 27 6 0.000007789 -0.000007123 -0.000004372 28 6 -0.000011253 0.000001667 0.000003237 29 6 0.000010111 0.000001056 -0.000005736 30 6 0.000005840 -0.000004755 0.000006796 31 6 -0.000004698 0.000001067 -0.000002466 32 1 0.000005078 -0.000000684 -0.000000338 33 1 0.000004652 0.000006760 -0.000008160 34 1 0.000001910 -0.000007980 0.000024677 35 1 -0.000009181 0.000011798 -0.000005083 36 1 -0.000000245 0.000002355 0.000006786 37 1 -0.000005458 0.000001962 0.000005096 38 1 0.000001358 -0.000002393 0.000007080 39 1 0.000005617 -0.000005214 -0.000002977 40 1 0.000001545 0.000000248 -0.000004940 41 1 -0.000003842 0.000005412 -0.000000676 42 1 -0.000001684 0.000001567 -0.000000792 43 1 -0.000006795 0.000005032 0.000000635 44 1 -0.000010847 0.000010253 -0.000008125 45 1 0.000001949 -0.000004537 0.000005430 46 1 0.000004151 0.000000662 0.000003852 47 1 -0.000007017 -0.000006310 0.000001207 48 1 0.000000423 0.000000942 -0.000010793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029483 RMS 0.000009477 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 0.000032511 RMS 0.000006212 Search for a local minimum. Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -7.70D-08 DEPred=-7.47D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.96D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00189 0.00231 0.00343 0.00432 0.00758 Eigenvalues --- 0.00904 0.01008 0.01214 0.01502 0.01569 Eigenvalues --- 0.01738 0.01809 0.01944 0.02007 0.02023 Eigenvalues --- 0.02083 0.02092 0.02114 0.02128 0.02129 Eigenvalues --- 0.02132 0.02153 0.02161 0.02166 0.02168 Eigenvalues --- 0.02188 0.02195 0.02214 0.02225 0.02236 Eigenvalues --- 0.02290 0.02405 0.02439 0.02519 0.02937 Eigenvalues --- 0.04339 0.04399 0.04619 0.05055 0.05370 Eigenvalues --- 0.05522 0.05603 0.05939 0.06517 0.06592 Eigenvalues --- 0.07212 0.08265 0.08351 0.09728 0.12739 Eigenvalues --- 0.15659 0.15883 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16004 Eigenvalues --- 0.16019 0.16068 0.16353 0.17272 0.17993 Eigenvalues --- 0.18269 0.19059 0.20611 0.21845 0.22081 Eigenvalues --- 0.22130 0.22825 0.23029 0.23335 0.23643 Eigenvalues --- 0.23981 0.24228 0.24331 0.24735 0.24962 Eigenvalues --- 0.25004 0.25029 0.25097 0.25382 0.25777 Eigenvalues --- 0.26613 0.28198 0.28554 0.28944 0.29868 Eigenvalues --- 0.30777 0.32113 0.32895 0.34343 0.34464 Eigenvalues --- 0.34513 0.34774 0.34838 0.34973 0.35215 Eigenvalues --- 0.35343 0.35386 0.35420 0.35468 0.35535 Eigenvalues --- 0.35562 0.35708 0.35829 0.35915 0.35987 Eigenvalues --- 0.38102 0.38659 0.40759 0.41165 0.41867 Eigenvalues --- 0.42416 0.42609 0.44794 0.45052 0.45708 Eigenvalues --- 0.45972 0.46088 0.46286 0.46387 0.47223 Eigenvalues --- 0.47376 0.47807 0.48595 0.49823 0.50925 Eigenvalues --- 0.51219 0.52423 0.52832 0.54415 0.58531 Eigenvalues --- 0.62329 0.64604 1.26431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.72691245D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02663 0.06675 -0.05423 -0.04495 0.00580 Iteration 1 RMS(Cart)= 0.00077496 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31186 0.00001 0.00001 0.00006 0.00006 3.31192 R2 3.26283 0.00000 -0.00001 -0.00001 -0.00002 3.26281 R3 2.57736 0.00000 -0.00001 0.00000 0.00000 2.57736 R4 2.55705 0.00000 0.00001 0.00000 0.00001 2.55706 R5 2.67217 0.00001 0.00001 -0.00001 0.00001 2.67218 R6 1.84918 0.00002 -0.00001 0.00001 0.00000 1.84918 R7 2.57358 0.00000 0.00000 0.00001 0.00001 2.57359 R8 2.55252 0.00000 -0.00001 0.00000 0.00000 2.55252 R9 2.74889 -0.00001 0.00001 -0.00002 -0.00001 2.74888 R10 2.50396 0.00000 0.00000 -0.00001 -0.00001 2.50395 R11 2.57700 -0.00001 0.00001 0.00000 0.00000 2.57701 R12 2.50559 -0.00002 0.00001 -0.00003 -0.00002 2.50557 R13 2.46837 -0.00003 0.00000 -0.00005 -0.00005 2.46831 R14 2.61988 0.00000 0.00000 0.00001 0.00001 2.61989 R15 2.20024 -0.00003 0.00000 -0.00002 -0.00001 2.20023 R16 2.04394 0.00000 0.00000 0.00001 0.00001 2.04395 R17 2.04185 0.00001 0.00000 0.00002 0.00002 2.04187 R18 2.95344 -0.00001 0.00000 -0.00004 -0.00003 2.95341 R19 2.06046 0.00002 0.00000 0.00004 0.00003 2.06049 R20 2.06000 0.00001 0.00000 0.00001 0.00001 2.06001 R21 2.97913 -0.00002 0.00000 -0.00005 -0.00005 2.97908 R22 2.89496 0.00000 -0.00001 -0.00002 -0.00003 2.89493 R23 2.91588 0.00000 0.00000 0.00000 -0.00001 2.91587 R24 2.85523 0.00000 0.00000 0.00001 0.00001 2.85523 R25 2.06437 0.00001 0.00000 0.00003 0.00003 2.06439 R26 2.06393 0.00001 0.00000 0.00001 0.00001 2.06394 R27 2.06544 0.00001 0.00000 0.00002 0.00002 2.06547 R28 2.06413 0.00001 0.00000 0.00003 0.00002 2.06415 R29 2.59499 0.00000 0.00000 0.00001 0.00001 2.59500 R30 2.04052 0.00000 0.00000 0.00001 0.00001 2.04053 R31 2.78485 0.00000 0.00000 -0.00001 -0.00001 2.78484 R32 2.70581 0.00001 0.00000 0.00002 0.00002 2.70583 R33 2.65857 0.00000 0.00000 -0.00001 -0.00001 2.65856 R34 2.65725 0.00000 0.00000 -0.00001 -0.00001 2.65724 R35 2.62251 -0.00001 0.00001 -0.00001 -0.00001 2.62250 R36 2.04923 0.00001 0.00000 0.00001 0.00001 2.04924 R37 2.65761 0.00000 0.00000 -0.00001 -0.00001 2.65760 R38 2.04894 0.00001 0.00000 0.00001 0.00001 2.04895 R39 2.65555 -0.00001 0.00000 -0.00001 -0.00001 2.65553 R40 2.62469 0.00000 0.00001 0.00000 0.00000 2.62469 R41 2.04921 0.00001 0.00000 0.00001 0.00001 2.04922 R42 2.04716 0.00000 0.00000 0.00001 0.00001 2.04717 R43 2.64482 0.00000 0.00000 0.00001 0.00001 2.64483 R44 2.64443 -0.00001 0.00000 -0.00002 -0.00002 2.64441 R45 2.62499 0.00000 0.00000 0.00000 -0.00001 2.62498 R46 2.04412 -0.00001 0.00000 -0.00001 -0.00001 2.04412 R47 2.62435 0.00000 0.00000 0.00000 0.00000 2.62435 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62308 0.00000 0.00000 0.00000 0.00001 2.62309 R51 2.04841 0.00001 0.00000 0.00001 0.00001 2.04842 A1 1.55933 0.00000 0.00000 0.00000 0.00000 1.55933 A2 1.86059 0.00001 0.00002 -0.00001 0.00000 1.86060 A3 1.90943 0.00000 0.00000 0.00000 0.00001 1.90944 A4 2.11324 0.00001 -0.00001 0.00003 0.00003 2.11327 A5 2.26037 -0.00001 0.00000 -0.00003 -0.00003 2.26034 A6 1.78754 -0.00001 0.00000 -0.00003 -0.00003 1.78751 A7 1.78651 0.00000 -0.00001 -0.00002 -0.00002 1.78649 A8 1.96491 0.00001 0.00000 0.00003 0.00003 1.96494 A9 2.01074 0.00001 0.00000 0.00003 0.00003 2.01077 A10 2.12187 0.00000 0.00000 0.00001 0.00001 2.12188 A11 2.15055 -0.00001 0.00000 -0.00004 -0.00004 2.15051 A12 1.93056 0.00000 0.00000 0.00001 0.00001 1.93057 A13 2.14586 0.00001 -0.00001 0.00001 0.00000 2.14586 A14 2.20672 -0.00001 0.00001 -0.00002 -0.00001 2.20670 A15 1.97765 0.00001 0.00000 0.00006 0.00006 1.97771 A16 1.89248 0.00000 -0.00002 -0.00004 -0.00006 1.89242 A17 1.85828 0.00000 0.00001 0.00002 0.00002 1.85830 A18 1.92545 0.00000 -0.00001 -0.00007 -0.00007 1.92538 A19 1.91185 0.00000 0.00002 0.00000 0.00002 1.91187 A20 1.89546 0.00000 0.00001 0.00003 0.00003 1.89549 A21 1.91634 0.00000 0.00001 0.00007 0.00008 1.91642 A22 1.92323 0.00000 0.00001 -0.00002 -0.00001 1.92322 A23 1.87033 0.00001 -0.00001 0.00005 0.00004 1.87037 A24 1.90637 0.00000 -0.00001 -0.00007 -0.00008 1.90629 A25 1.91838 0.00000 -0.00001 -0.00002 -0.00003 1.91835 A26 1.92902 -0.00001 0.00001 -0.00001 0.00000 1.92902 A27 1.95016 0.00000 0.00001 -0.00002 -0.00001 1.95016 A28 1.93438 0.00000 0.00001 0.00002 0.00003 1.93441 A29 1.88100 0.00000 -0.00002 -0.00002 -0.00003 1.88096 A30 1.91051 -0.00001 0.00001 -0.00001 0.00000 1.91051 A31 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A32 1.88869 0.00000 -0.00001 0.00003 0.00001 1.88870 A33 1.92687 -0.00001 0.00001 -0.00005 -0.00004 1.92683 A34 1.92357 0.00001 -0.00001 0.00004 0.00004 1.92360 A35 1.93218 0.00001 -0.00001 0.00002 0.00001 1.93219 A36 1.89561 0.00000 0.00000 -0.00001 -0.00001 1.89560 A37 1.89635 0.00000 0.00001 -0.00001 0.00000 1.89635 A38 1.88830 0.00000 0.00000 0.00001 0.00000 1.88831 A39 1.98021 0.00000 0.00000 -0.00002 -0.00001 1.98019 A40 2.14066 0.00000 -0.00003 -0.00007 -0.00011 2.14055 A41 2.16195 -0.00001 0.00003 0.00009 0.00012 2.16207 A42 1.93133 0.00000 0.00001 0.00000 0.00001 1.93134 A43 2.10356 0.00000 -0.00001 -0.00001 -0.00002 2.10354 A44 2.24806 0.00000 0.00000 0.00001 0.00001 2.24807 A45 1.98892 0.00000 -0.00001 -0.00001 -0.00002 1.98890 A46 2.08808 -0.00001 0.00001 -0.00002 -0.00001 2.08806 A47 2.20611 0.00001 0.00000 0.00003 0.00003 2.20615 A48 2.11523 0.00000 0.00000 0.00002 0.00003 2.11526 A49 2.09637 0.00000 0.00000 0.00000 0.00000 2.09638 A50 2.07158 0.00000 -0.00001 -0.00002 -0.00003 2.07155 A51 2.11040 0.00000 0.00000 0.00001 0.00001 2.11041 A52 2.09810 0.00000 0.00000 0.00002 0.00003 2.09813 A53 2.07456 0.00000 0.00000 -0.00003 -0.00004 2.07452 A54 2.09174 0.00001 0.00000 0.00002 0.00002 2.09176 A55 2.09824 0.00000 0.00000 0.00000 0.00000 2.09823 A56 2.09318 0.00000 0.00000 -0.00002 -0.00002 2.09316 A57 2.09553 0.00000 0.00000 0.00001 0.00001 2.09554 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0.00000 -0.00001 -0.00001 0.00069 D121 3.13860 0.00000 0.00001 -0.00008 -0.00007 3.13853 D122 -0.00089 0.00000 -0.00001 0.00001 0.00000 -0.00089 D123 -0.00352 0.00000 0.00001 -0.00007 -0.00006 -0.00358 D124 3.14017 0.00000 -0.00001 0.00002 0.00001 3.14018 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004524 0.000006 NO RMS Displacement 0.000775 0.000004 NO Predicted change in Energy=-3.122417D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977734 7.979066 6.708315 2 9 0 -1.990496 10.824676 2.785764 3 9 0 2.388336 9.338217 -0.083506 4 8 0 1.104514 8.426656 4.470070 5 7 0 1.120745 11.246530 5.076267 6 7 0 2.164997 10.971672 5.906157 7 7 0 2.661268 12.730848 4.559458 8 7 0 -0.490411 7.369168 6.504892 9 7 0 3.757465 4.164575 12.008661 10 6 0 3.056623 11.886709 5.554839 11 6 0 1.439472 12.294516 4.285935 12 6 0 -0.095377 10.449099 5.110044 13 6 0 -0.041844 9.199429 4.173005 14 6 0 -1.346600 8.339201 4.380007 15 6 0 -1.371938 7.107029 3.451569 16 6 0 -1.471357 7.889448 5.817034 17 6 0 -2.190774 7.268280 8.070902 18 6 0 -0.870271 7.016336 7.790692 19 6 0 2.974255 4.649243 11.296409 20 6 0 0.118023 6.414490 8.703256 21 6 0 -0.126145 6.325770 10.085912 22 6 0 0.803040 5.746200 10.938332 23 6 0 2.010739 5.244957 10.420628 24 6 0 2.269867 5.334272 9.042370 25 6 0 1.330921 5.913244 8.198395 26 6 0 0.080472 9.646886 2.712994 27 6 0 1.194039 9.282895 1.947281 28 6 0 1.298469 9.707000 0.628654 29 6 0 0.330563 10.491933 0.015751 30 6 0 -0.784930 10.862645 0.765970 31 6 0 -0.886730 10.438595 2.083762 32 1 0 4.022194 11.951414 6.037920 33 1 0 0.762306 12.702411 3.549341 34 1 0 0.928661 7.982383 5.324029 35 1 0 -2.204687 8.973080 4.144870 36 1 0 -2.741500 7.062644 8.976653 37 1 0 -1.042436 6.726594 10.505077 38 1 0 0.604381 5.686187 12.002544 39 1 0 3.200268 4.948199 8.640837 40 1 0 1.529436 5.973619 7.135137 41 1 0 1.970640 8.670783 2.385782 42 1 0 0.447938 10.802287 -1.015966 43 1 0 -1.574049 11.473782 0.343108 44 1 0 -0.935184 11.089638 4.839244 45 1 0 -0.223999 10.125141 6.142929 46 1 0 -0.492933 6.482176 3.624157 47 1 0 -2.267307 6.509559 3.641272 48 1 0 -1.382293 7.413535 2.403202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945558 0.000000 3 F 8.761897 5.442098 0.000000 4 O 4.677053 4.262214 4.818111 0.000000 5 N 5.489757 3.886411 5.645503 2.884342 0.000000 6 N 6.003901 5.198710 6.212416 3.108710 1.361884 7 N 7.680844 5.330890 5.756870 4.577940 2.200796 8 N 2.569071 5.293647 7.454618 2.793308 4.435170 9 N 9.381199 12.745895 13.223524 9.057254 10.254973 10 C 7.281047 5.853982 6.223531 4.118181 2.094393 11 C 6.633457 4.021893 5.360229 3.886700 1.350735 12 C 4.118679 3.022385 5.863092 2.437125 1.454644 13 C 4.066514 2.891905 4.903358 1.414058 2.521531 14 C 2.865539 3.022218 5.905144 2.454326 3.876227 15 C 3.734357 3.827115 5.622687 2.985226 5.097900 16 C 1.752594 4.251314 7.198092 2.956013 4.305546 17 C 1.726605 6.373441 9.578478 5.016647 5.980005 18 C 2.557301 6.388088 8.832477 4.112823 5.406181 19 C 8.219762 11.628233 12.322022 8.022698 9.254721 20 C 4.001424 7.675435 9.534657 4.789764 6.124468 21 C 4.719439 8.775427 10.900207 6.120942 7.131981 22 C 6.096964 10.002955 11.700284 7.008148 8.044772 23 C 6.792751 10.268120 11.279813 6.808347 8.085367 24 C 6.322978 9.350954 9.966304 5.641526 7.211466 25 C 5.005243 8.028110 9.024325 4.502101 6.183510 26 C 5.300645 2.383567 3.638945 2.371695 3.037448 27 C 6.463057 3.636125 2.356587 2.665637 3.694832 28 C 7.631117 4.088962 1.353138 4.053810 4.709883 29 C 7.877166 3.629187 2.361216 4.970445 5.177125 30 C 6.959518 2.352530 3.621478 4.819170 4.728386 31 C 5.639865 1.363879 4.078472 3.702352 3.692940 32 H 8.076383 6.928095 6.853476 4.836830 3.136884 33 H 6.802721 3.418605 5.211464 4.387132 2.139993 34 H 4.144416 4.800302 5.762844 0.978544 3.279168 35 H 2.856032 2.306828 6.253667 3.369739 4.134558 36 H 2.457842 7.283131 10.657388 6.079608 6.901800 37 H 4.441786 8.790955 11.432797 6.627286 7.387905 38 H 6.791001 10.866761 12.751173 8.031094 8.897042 39 H 7.147622 9.785647 9.800288 5.821267 7.529910 40 H 4.951623 7.405384 8.010432 3.646989 5.675347 41 H 6.606752 4.526570 2.591779 2.270249 3.820407 42 H 8.909002 4.516593 2.603483 6.014258 6.145350 43 H 7.395894 2.561510 4.521408 5.787183 5.451271 44 H 4.164264 2.323934 6.192473 3.374630 2.075486 45 H 3.536715 3.857515 6.797944 2.729149 2.050273 46 H 4.234022 4.669358 5.495948 2.654884 5.235614 47 H 3.474321 4.407806 6.599264 3.966275 5.998083 48 H 4.625933 3.485993 4.909762 3.388594 5.301163 6 7 8 9 10 6 N 0.000000 7 N 2.270371 0.000000 8 N 4.515275 6.516548 0.000000 9 N 9.279713 11.404968 7.655413 0.000000 10 C 1.325034 1.363693 5.821703 10.088328 0.000000 11 C 2.213916 1.325890 5.736486 11.450307 2.095614 12 C 2.452788 3.620581 3.404061 10.096066 3.492802 13 C 3.318857 4.463976 2.998127 10.058927 4.327983 14 C 4.646542 5.948258 2.487802 10.083419 5.775242 15 C 5.785359 7.008674 3.188822 10.401569 6.846987 16 C 4.767716 6.488392 1.306175 8.919165 6.045613 17 C 6.113425 8.106306 2.313827 7.779491 7.429376 18 C 5.330010 7.454414 1.386386 6.880388 6.643800 19 C 8.347623 10.526006 6.508498 1.164313 9.238686 20 C 5.725537 7.970918 2.472733 5.406788 6.963697 21 C 6.656132 8.907098 3.747676 4.842536 7.847591 22 C 7.381278 9.639935 4.895143 3.517922 8.471510 23 C 7.293799 9.529694 5.108915 2.596175 8.299557 24 C 6.451907 8.657888 4.265997 3.518526 7.464334 25 C 5.615847 7.841646 2.881826 4.843974 6.756384 26 C 4.036905 4.425016 4.460089 11.401116 4.685122 27 C 4.412190 4.567779 5.222216 11.575825 4.823228 28 C 5.495662 5.143160 6.572345 12.894560 5.666527 29 C 6.188068 5.575859 7.248076 13.986029 6.329162 30 C 5.927520 5.454999 6.725054 13.852639 6.224107 31 C 4.920154 4.896099 5.396744 12.626777 5.449352 32 H 2.103910 2.155339 6.448151 9.816043 1.081611 33 H 3.243082 2.151093 6.224794 12.386513 3.154565 34 H 3.286830 5.112183 1.945312 8.201347 4.452556 35 H 5.117679 6.161998 3.328810 10.977622 6.177267 36 H 6.984422 8.990553 3.357224 7.734883 8.282430 37 H 7.032665 9.225989 4.088901 5.644799 8.242204 38 H 8.218138 10.452634 5.852792 3.501039 9.275390 39 H 6.695706 8.804419 4.903516 3.502396 7.595192 40 H 5.186026 7.319515 2.534669 5.655793 6.308270 41 H 4.210096 4.656819 4.971724 10.774899 4.643755 42 H 7.133917 6.301073 8.320463 14.988432 7.152389 43 H 6.721615 6.107024 7.482627 14.762611 6.983965 44 H 3.280754 3.963120 4.100500 11.017168 4.133029 45 H 2.545581 4.197840 2.792378 9.262139 3.769809 46 H 5.694532 7.061847 3.014199 9.681790 6.748026 47 H 6.684719 7.989890 3.478017 10.574026 7.805107 48 H 6.124892 7.019519 4.197771 11.368276 7.045997 11 12 13 14 15 11 C 0.000000 12 C 2.537810 0.000000 13 C 3.433164 1.562877 0.000000 14 C 4.838963 2.559333 1.576461 0.000000 15 C 5.959045 3.943296 2.582200 1.543012 0.000000 16 C 5.497437 2.990814 2.542123 1.510923 2.493490 17 C 7.264138 4.824415 4.851890 3.934743 4.694117 18 C 6.743695 4.423822 4.305792 3.689124 4.368969 19 C 10.485823 9.018430 8.974627 8.951100 9.299012 20 C 7.472192 5.406920 5.320208 4.953798 5.502710 21 C 8.468578 6.462357 6.574762 6.172582 6.795357 22 C 9.356274 7.542768 7.642530 7.372667 7.914164 23 C 9.362536 7.727944 7.673574 7.571999 7.967283 24 C 8.471022 6.871610 6.632809 6.621635 6.903800 25 C 7.485971 5.669764 5.374687 5.256850 5.591326 26 C 3.366151 2.533835 1.531931 2.554507 3.017592 27 C 3.820916 3.609112 2.547198 3.641917 3.685310 28 C 4.482279 4.751460 3.823152 4.789563 4.675443 29 C 4.765864 5.112248 4.369440 5.147218 5.114775 30 C 4.403224 4.417860 3.863464 4.443480 4.654210 31 C 3.702057 3.128056 2.571829 3.145104 3.633958 32 H 3.139685 4.480211 5.250498 6.679873 7.697658 33 H 1.080511 2.872077 3.647808 4.916818 5.989396 34 H 4.464645 2.679391 1.935959 2.489038 3.092751 35 H 4.932721 2.749433 2.174837 1.092431 2.157842 36 H 8.176542 5.781065 5.910078 4.970362 5.692470 37 H 8.708579 6.622715 6.871043 6.341096 7.071441 38 H 10.193794 8.407232 8.605937 8.303486 8.890659 39 H 8.719744 7.320361 6.967479 7.094193 7.245283 40 H 6.933958 5.174064 4.652848 4.632310 4.824030 41 H 4.126035 3.853886 2.742941 3.884709 3.841101 42 H 5.596431 6.160189 5.452931 6.197070 6.076656 43 H 5.029991 5.095108 4.710462 5.116042 5.363945 44 H 2.719720 1.090366 2.194270 2.818699 4.239996 45 H 3.304808 1.090112 2.184199 2.749129 4.203592 46 H 6.160799 4.254691 2.808590 2.179128 1.092189 47 H 6.900835 4.732288 3.531405 2.177388 1.092997 48 H 5.943990 4.265888 2.849285 2.183092 1.092303 16 17 18 19 20 16 C 0.000000 17 C 2.446085 0.000000 18 C 2.240303 1.373215 0.000000 19 C 7.764402 6.628784 5.716079 0.000000 20 C 3.609973 2.541529 1.473674 4.242476 0.000000 21 C 4.741097 3.035010 2.509709 3.726731 1.406850 22 C 5.999507 4.416084 3.784289 2.458803 2.431341 23 C 6.349126 5.221854 4.284222 1.431863 2.810613 24 C 5.561337 4.957968 3.775778 2.458886 2.431522 25 C 4.174808 3.775541 2.495652 3.727725 1.406149 26 C 3.889965 6.286772 5.797131 10.345310 6.806837 27 C 4.901124 7.281096 6.598797 10.585182 7.418137 28 C 6.155868 8.573752 7.952226 11.924351 8.799618 29 C 6.608685 9.035182 8.600668 12.976107 9.599138 30 C 5.901215 8.261834 8.009252 12.791716 9.143409 31 C 4.558208 6.899078 6.654411 11.545418 7.811572 32 H 6.835748 8.041500 7.166828 9.059336 7.280391 33 H 5.770294 7.661264 7.279136 11.391369 8.155727 34 H 2.451893 4.217360 3.202161 7.138879 3.812427 35 H 2.123243 4.280217 4.347589 9.831658 5.720161 36 H 3.504291 1.079801 2.215884 6.623868 2.944778 37 H 4.849118 2.745417 2.735228 4.590795 2.165786 38 H 6.886478 5.076783 4.656564 2.681451 3.413542 39 H 6.200717 5.896688 4.644268 2.681887 3.413816 40 H 3.796387 4.048674 2.697333 4.599746 2.155331 41 H 4.922532 7.183660 6.326218 9.827477 6.959420 42 H 7.671910 10.100652 9.676173 13.994170 10.668874 43 H 6.543842 8.819603 8.708079 13.683428 9.917239 44 H 3.388918 5.159738 5.030611 9.922569 6.156041 45 H 2.580781 3.968240 3.577354 8.171453 4.521192 46 H 2.783242 4.824330 4.217550 8.616524 5.116160 47 H 2.696585 4.494789 4.407518 9.462339 5.596652 48 H 3.447996 5.726915 5.426323 10.281534 6.552841 21 22 23 24 25 21 C 0.000000 22 C 1.387770 0.000000 23 C 2.417946 1.406342 0.000000 24 C 2.795160 2.432270 1.405247 0.000000 25 C 2.419905 2.795320 2.418073 1.388928 0.000000 26 C 8.089031 9.132011 9.083531 7.965744 6.752283 27 C 8.759268 9.669544 9.421759 8.190806 7.102796 28 C 10.144061 11.055443 10.784243 9.531787 8.467267 29 C 10.907503 11.918388 11.773496 10.575547 9.429781 30 C 10.386461 11.496808 11.514626 10.411219 9.176838 31 C 9.029298 10.162544 10.240729 9.189148 7.923731 32 H 8.077303 8.537076 8.260184 7.475555 6.954862 33 H 9.174838 10.148286 10.216985 9.313193 8.248019 34 H 5.150972 6.044558 5.885551 4.757875 3.564426 35 H 6.828218 8.100018 8.429344 7.566244 6.188229 36 H 2.934880 4.259691 5.288934 5.301451 4.302489 37 H 1.084411 2.134165 3.394739 3.879358 3.408099 38 H 2.148538 1.084258 2.162171 3.414721 3.879557 39 H 3.879558 3.414966 2.161180 1.084402 2.149773 40 H 3.401769 3.878616 3.399567 2.143488 1.083315 41 H 8.317908 9.113867 8.734795 7.451979 6.465271 42 H 11.984176 12.984426 12.811008 11.592615 10.468374 43 H 11.113986 12.276584 12.377616 11.320178 10.053058 44 H 7.132777 8.292926 8.601779 7.814272 6.573750 45 H 5.476487 6.574634 6.863596 6.130134 4.937894 46 H 6.474046 7.464473 7.347863 6.189327 4.957195 47 H 6.793506 7.953415 8.115451 7.151160 5.836968 48 H 7.860354 8.966834 8.971873 7.857490 6.572417 26 27 28 29 30 26 C 0.000000 27 C 1.399584 0.000000 28 C 2.414871 1.389082 0.000000 29 C 2.837563 2.436836 1.388745 0.000000 30 C 2.453140 2.794177 2.386404 1.394482 0.000000 31 C 1.399362 2.384086 2.725374 2.400273 1.388077 32 H 5.648288 5.643826 6.458810 7.212818 7.217154 33 H 3.240465 3.800800 4.217864 4.190331 3.677749 34 H 3.210530 3.628248 5.015736 5.901980 5.657580 35 H 2.779611 4.059153 5.017421 5.077798 4.123486 36 H 7.339976 8.356437 9.643808 10.074489 9.256538 37 H 8.396760 9.207191 10.578581 11.228929 10.584113 38 H 10.112238 10.695434 12.083628 12.917173 12.449358 39 H 8.182305 8.223031 9.510946 10.647079 10.624312 40 H 5.928552 6.162600 7.505051 8.516930 8.356145 41 H 2.152343 1.081699 2.147803 3.409323 3.875722 42 H 3.921112 3.412631 2.151240 1.083761 2.167695 43 H 3.419261 3.877585 3.384437 2.167657 1.083978 44 H 2.762975 4.020119 4.962858 5.022494 4.082360 45 H 3.476477 4.508178 5.735851 6.163147 5.456212 46 H 3.342813 3.674482 4.752015 5.456820 5.238608 47 H 4.026982 4.747832 5.658114 5.979350 5.423483 48 H 2.687659 3.215565 3.949112 4.255623 3.864419 31 32 33 34 35 31 C 0.000000 32 H 6.482401 0.000000 33 H 3.161030 4.169399 0.000000 34 H 4.452859 5.082597 5.045380 0.000000 35 H 2.851827 7.157385 4.802668 3.491384 0.000000 36 H 7.896149 8.847812 8.575508 5.259055 5.223414 37 H 9.204442 8.538426 9.346108 5.683792 6.844688 38 H 11.099146 9.301142 10.986764 7.069670 8.968699 39 H 9.478567 7.516366 9.591392 5.036634 8.101044 40 H 7.161721 6.569000 7.663097 2.770591 5.646426 41 H 3.373565 5.320670 4.366689 3.192634 4.540829 42 H 3.394395 7.990813 4.954930 6.955464 6.084131 43 H 2.138667 7.998560 4.153074 6.577462 4.593976 44 H 2.831764 5.172532 2.673268 3.655676 2.563905 45 H 4.124840 4.623468 3.787060 2.567224 3.040166 46 H 4.263935 7.491675 6.346066 2.676026 3.066895 47 H 4.446252 8.655375 6.894811 3.900652 2.515247 48 H 3.081982 7.938010 5.821096 3.767669 2.478290 36 37 38 39 40 36 H 0.000000 37 H 2.309941 0.000000 38 H 4.716521 2.457002 0.000000 39 H 6.315715 4.963730 4.310955 0.000000 40 H 4.776824 4.305577 4.962862 2.471902 0.000000 41 H 8.260142 8.875891 10.161525 7.382095 5.479573 42 H 11.135972 12.311251 13.988586 11.623231 9.535520 43 H 9.765202 11.228714 13.197889 11.585752 9.274431 44 H 6.049595 7.151875 9.103868 8.322941 6.125286 45 H 4.873057 5.590017 7.397676 6.690731 4.614558 46 H 5.834569 6.907152 8.487347 6.415598 4.083575 47 H 5.384890 6.975617 8.878930 7.571517 5.187444 48 H 6.721668 8.138044 9.953792 8.123167 5.739576 41 42 43 44 45 41 H 0.000000 42 H 4.293462 0.000000 43 H 4.959248 2.527136 0.000000 44 H 4.507122 6.023211 4.557516 0.000000 45 H 4.587784 7.222175 6.105686 1.770772 0.000000 46 H 3.520336 6.409317 6.070439 4.785470 4.437086 47 H 4.920095 6.891294 6.000167 4.918008 4.848280 48 H 3.580941 5.150155 4.557013 4.432600 4.762354 46 47 48 46 H 0.000000 47 H 1.774667 0.000000 48 H 1.774576 1.770096 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268734 0.0712258 0.0648122 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0462101935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= -0.000866 -0.000205 0.000330 Rot= 1.000000 0.000010 -0.000011 0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3702. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3702 3587. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3702. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3067 2495. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399385 A.U. after 7 cycles NFock= 7 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 -0.000006910 0.000001014 -0.000001701 2 9 -0.000004172 0.000001962 0.000003619 3 9 -0.000007705 0.000000784 0.000000894 4 8 -0.000001146 0.000006817 -0.000010456 5 7 -0.000003687 -0.000015774 0.000007984 6 7 0.000002975 -0.000003029 -0.000003768 7 7 -0.000000728 -0.000019261 0.000003796 8 7 -0.000007660 0.000006046 -0.000014884 9 7 -0.000010140 0.000003703 -0.000009117 10 6 0.000005139 0.000017353 -0.000006310 11 6 -0.000002868 0.000002360 0.000002480 12 6 0.000011454 0.000009429 -0.000007297 13 6 -0.000004607 -0.000002842 0.000009414 14 6 0.000018239 0.000015743 0.000003804 15 6 -0.000012095 -0.000002275 0.000000810 16 6 -0.000000181 -0.000004825 0.000008088 17 6 0.000003716 0.000007667 0.000003343 18 6 -0.000001789 -0.000005883 0.000004980 19 6 0.000012237 -0.000012770 0.000005385 20 6 0.000000720 0.000001565 -0.000002742 21 6 0.000005708 -0.000007937 0.000005027 22 6 -0.000008847 0.000006114 -0.000012023 23 6 0.000004451 -0.000002448 -0.000001481 24 6 -0.000012177 0.000003833 -0.000000323 25 6 0.000006905 -0.000001959 -0.000001347 26 6 0.000009360 -0.000002098 -0.000004532 27 6 -0.000000164 -0.000005272 0.000002024 28 6 -0.000002115 0.000002106 -0.000004503 29 6 0.000004043 -0.000001154 -0.000002333 30 6 -0.000000985 -0.000000297 0.000006808 31 6 0.000000824 0.000007629 -0.000010766 32 1 0.000003612 -0.000003593 -0.000000086 33 1 0.000006340 0.000003652 -0.000003350 34 1 -0.000001132 -0.000008538 0.000013875 35 1 -0.000004457 0.000001989 0.000001160 36 1 0.000001510 0.000002845 0.000002527 37 1 -0.000000224 -0.000000175 0.000002548 38 1 0.000000874 -0.000001358 0.000003193 39 1 0.000002865 -0.000003878 -0.000003161 40 1 0.000000877 -0.000001540 0.000000081 41 1 -0.000002375 0.000002753 0.000001344 42 1 -0.000001027 0.000000576 0.000001236 43 1 -0.000002931 0.000003090 0.000001984 44 1 -0.000001666 0.000001991 0.000002993 45 1 -0.000000027 -0.000003969 0.000001839 46 1 0.000001309 0.000000865 0.000001746 47 1 -0.000001023 0.000000082 0.000000428 48 1 -0.000000320 -0.000001095 -0.000003231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019261 RMS 0.000006050 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 0.000018841 RMS 0.000003588 Search for a local minimum. Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -3.74D-08 DEPred=-3.12D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.96D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00150 0.00230 0.00323 0.00389 0.00740 Eigenvalues --- 0.00906 0.01013 0.01229 0.01516 0.01571 Eigenvalues --- 0.01738 0.01811 0.01971 0.02008 0.02027 Eigenvalues --- 0.02083 0.02091 0.02118 0.02129 0.02129 Eigenvalues --- 0.02134 0.02160 0.02161 0.02165 0.02166 Eigenvalues --- 0.02188 0.02196 0.02214 0.02227 0.02231 Eigenvalues --- 0.02286 0.02426 0.02443 0.02583 0.03049 Eigenvalues --- 0.04379 0.04454 0.04793 0.05093 0.05401 Eigenvalues --- 0.05512 0.05596 0.05974 0.06590 0.06611 Eigenvalues --- 0.07265 0.08267 0.08374 0.09716 0.12788 Eigenvalues --- 0.15706 0.15922 0.15975 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16010 0.16035 0.16291 0.17235 0.18023 Eigenvalues --- 0.18527 0.19086 0.20785 0.22028 0.22084 Eigenvalues --- 0.22297 0.22898 0.23102 0.23522 0.23764 Eigenvalues --- 0.24004 0.24164 0.24699 0.24857 0.24964 Eigenvalues --- 0.25002 0.25081 0.25291 0.25770 0.25869 Eigenvalues --- 0.26675 0.28314 0.28654 0.29012 0.29981 Eigenvalues --- 0.31297 0.32079 0.32885 0.34386 0.34456 Eigenvalues --- 0.34490 0.34812 0.34908 0.35075 0.35294 Eigenvalues --- 0.35372 0.35388 0.35421 0.35457 0.35484 Eigenvalues --- 0.35633 0.35820 0.35920 0.35953 0.36168 Eigenvalues --- 0.37397 0.38150 0.40601 0.41184 0.41867 Eigenvalues --- 0.42403 0.42593 0.44783 0.45135 0.45778 Eigenvalues --- 0.46061 0.46209 0.46371 0.46576 0.47185 Eigenvalues --- 0.47418 0.48182 0.49344 0.49582 0.50751 Eigenvalues --- 0.51457 0.52439 0.52865 0.54321 0.58607 Eigenvalues --- 0.62247 0.63278 1.25622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.50681899D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35566 -0.27248 -0.12355 0.02798 0.01239 Iteration 1 RMS(Cart)= 0.00081733 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31192 0.00000 0.00003 0.00002 0.00004 3.31196 R2 3.26281 0.00001 -0.00001 0.00001 0.00000 3.26281 R3 2.57736 0.00000 0.00000 0.00001 0.00001 2.57736 R4 2.55706 -0.00001 0.00001 -0.00001 0.00000 2.55706 R5 2.67218 0.00000 0.00000 0.00001 0.00001 2.67219 R6 1.84918 0.00002 0.00000 0.00002 0.00002 1.84920 R7 2.57359 0.00000 0.00000 0.00000 0.00001 2.57360 R8 2.55252 0.00000 0.00000 0.00001 0.00000 2.55252 R9 2.74888 -0.00001 0.00000 -0.00002 -0.00002 2.74885 R10 2.50395 0.00001 0.00000 0.00001 0.00000 2.50395 R11 2.57701 -0.00001 0.00000 -0.00001 -0.00001 2.57699 R12 2.50557 -0.00001 -0.00001 -0.00001 -0.00002 2.50555 R13 2.46831 -0.00002 -0.00002 -0.00002 -0.00005 2.46827 R14 2.61989 0.00000 0.00001 0.00000 0.00001 2.61990 R15 2.20023 -0.00001 -0.00001 -0.00001 -0.00001 2.20022 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00001 0.00000 0.00001 2.04188 R18 2.95341 0.00000 -0.00001 -0.00001 -0.00002 2.95339 R19 2.06049 0.00000 0.00001 0.00000 0.00001 2.06051 R20 2.06001 0.00000 0.00001 0.00001 0.00001 2.06003 R21 2.97908 -0.00001 -0.00003 0.00001 -0.00002 2.97906 R22 2.89493 0.00001 -0.00001 0.00002 0.00001 2.89494 R23 2.91587 0.00001 0.00000 0.00002 0.00002 2.91589 R24 2.85523 0.00000 0.00000 -0.00001 -0.00001 2.85522 R25 2.06439 0.00000 0.00001 0.00000 0.00001 2.06441 R26 2.06394 0.00000 0.00001 0.00001 0.00001 2.06395 R27 2.06547 0.00000 0.00001 0.00000 0.00001 2.06548 R28 2.06415 0.00000 0.00001 0.00000 0.00001 2.06417 R29 2.59500 0.00000 0.00001 0.00001 0.00001 2.59501 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78484 0.00000 -0.00001 0.00001 0.00000 2.78484 R32 2.70583 0.00000 0.00001 0.00000 0.00001 2.70584 R33 2.65856 0.00000 0.00000 0.00001 0.00001 2.65857 R34 2.65724 0.00000 -0.00001 0.00001 0.00000 2.65724 R35 2.62250 -0.00001 0.00000 -0.00002 -0.00002 2.62248 R36 2.04924 0.00000 0.00001 0.00000 0.00000 2.04925 R37 2.65760 0.00000 -0.00001 0.00001 0.00000 2.65760 R38 2.04895 0.00000 0.00000 0.00001 0.00001 2.04896 R39 2.65553 0.00000 -0.00001 -0.00001 -0.00001 2.65552 R40 2.62469 -0.00001 0.00000 -0.00001 0.00000 2.62469 R41 2.04922 0.00000 0.00000 0.00001 0.00001 2.04923 R42 2.04717 0.00000 0.00000 -0.00001 0.00000 2.04717 R43 2.64483 0.00000 0.00000 -0.00001 0.00000 2.64483 R44 2.64441 0.00001 -0.00001 0.00002 0.00001 2.64442 R45 2.62498 0.00000 0.00000 0.00000 0.00000 2.62498 R46 2.04412 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62435 0.00000 0.00000 0.00000 -0.00001 2.62434 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62309 -0.00001 0.00000 -0.00001 -0.00001 2.62308 R51 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 A1 1.55933 -0.00001 0.00000 -0.00002 -0.00002 1.55930 A2 1.86060 0.00000 -0.00002 0.00005 0.00004 1.86064 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11327 0.00001 0.00001 0.00006 0.00007 2.11333 A5 2.26034 -0.00001 -0.00001 -0.00005 -0.00007 2.26028 A6 1.78751 0.00000 -0.00001 0.00000 -0.00001 1.78750 A7 1.78649 0.00001 -0.00001 0.00001 0.00001 1.78649 A8 1.96494 0.00000 0.00001 0.00001 0.00002 1.96496 A9 2.01077 0.00000 0.00001 -0.00001 0.00001 2.01078 A10 2.12188 0.00000 0.00001 0.00000 0.00001 2.12188 A11 2.15051 0.00000 -0.00002 0.00001 -0.00001 2.15050 A12 1.93057 0.00000 0.00001 -0.00001 0.00000 1.93057 A13 2.14586 0.00001 0.00000 0.00003 0.00003 2.14588 A14 2.20670 -0.00001 -0.00001 -0.00002 -0.00003 2.20668 A15 1.97771 0.00000 0.00003 0.00001 0.00004 1.97775 A16 1.89242 0.00000 -0.00002 -0.00004 -0.00006 1.89236 A17 1.85830 0.00000 0.00000 0.00006 0.00006 1.85836 A18 1.92538 0.00000 -0.00003 -0.00002 -0.00005 1.92533 A19 1.91187 0.00000 0.00001 0.00000 0.00001 1.91188 A20 1.89549 0.00000 0.00002 -0.00001 0.00001 1.89550 A21 1.91642 0.00000 0.00003 0.00000 0.00003 1.91646 A22 1.92322 0.00000 -0.00002 0.00001 -0.00001 1.92321 A23 1.87037 0.00000 0.00000 -0.00002 -0.00002 1.87035 A24 1.90629 0.00000 -0.00003 0.00000 -0.00003 1.90627 A25 1.91835 0.00000 0.00001 -0.00001 0.00000 1.91835 A26 1.92902 0.00000 0.00001 0.00001 0.00002 1.92904 A27 1.95016 0.00000 0.00000 0.00002 0.00001 1.95017 A28 1.93441 0.00000 0.00001 -0.00001 -0.00001 1.93440 A29 1.88096 0.00000 -0.00001 0.00004 0.00003 1.88099 A30 1.91051 0.00000 0.00000 -0.00004 -0.00005 1.91047 A31 1.89752 0.00000 0.00000 0.00001 0.00002 1.89754 A32 1.88870 0.00000 0.00001 -0.00002 -0.00001 1.88870 A33 1.92683 -0.00001 -0.00002 -0.00003 -0.00004 1.92679 A34 1.92360 0.00000 0.00002 0.00002 0.00003 1.92364 A35 1.93219 0.00001 0.00000 0.00003 0.00003 1.93222 A36 1.89560 0.00000 0.00000 -0.00001 -0.00001 1.89559 A37 1.89635 0.00000 0.00000 -0.00002 -0.00002 1.89633 A38 1.88831 0.00000 0.00000 0.00000 0.00001 1.88831 A39 1.98019 0.00000 -0.00001 0.00002 0.00001 1.98020 A40 2.14055 0.00001 -0.00005 0.00002 -0.00002 2.14053 A41 2.16207 -0.00002 0.00006 -0.00004 0.00002 2.16209 A42 1.93134 0.00000 0.00000 0.00002 0.00003 1.93137 A43 2.10354 0.00000 -0.00001 -0.00002 -0.00002 2.10352 A44 2.24807 0.00000 0.00000 0.00000 0.00000 2.24807 A45 1.98890 0.00000 -0.00001 -0.00002 -0.00003 1.98887 A46 2.08806 0.00000 -0.00001 -0.00001 -0.00001 2.08805 A47 2.20615 0.00001 0.00001 0.00003 0.00005 2.20619 A48 2.11526 0.00000 0.00001 0.00001 0.00002 2.11527 A49 2.09638 0.00000 0.00000 0.00001 0.00001 2.09639 A50 2.07155 0.00000 -0.00001 -0.00002 -0.00003 2.07152 A51 2.11041 0.00000 0.00001 0.00001 0.00001 2.11043 A52 2.09813 0.00000 0.00001 0.00002 0.00003 2.09816 A53 2.07452 0.00000 -0.00001 -0.00003 -0.00004 2.07448 A54 2.09176 0.00000 0.00001 0.00001 0.00002 2.09178 A55 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A56 2.09316 0.00000 -0.00001 -0.00001 -0.00001 2.09314 A57 2.09554 0.00000 0.00001 0.00000 0.00001 2.09555 A58 2.09699 0.00000 0.00001 0.00001 0.00002 2.09702 A59 2.09065 0.00000 -0.00002 -0.00002 -0.00003 2.09062 A60 2.09187 0.00000 0.00001 0.00001 0.00002 2.09189 A61 2.09296 0.00000 -0.00001 -0.00001 -0.00001 2.09294 A62 2.09836 0.00000 0.00000 -0.00001 -0.00001 2.09835 A63 2.11010 0.00000 0.00001 0.00000 0.00001 2.11011 A64 2.08356 0.00000 0.00000 0.00001 0.00001 2.08357 A65 2.08949 0.00000 0.00000 -0.00002 -0.00002 2.08947 A66 2.10479 0.00000 0.00001 -0.00001 0.00000 2.10479 A67 2.13959 0.00000 -0.00001 0.00001 0.00000 2.13959 A68 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 A69 2.09412 0.00000 0.00000 -0.00001 -0.00001 2.09411 A70 2.09049 0.00000 0.00001 -0.00001 0.00000 2.09049 A71 2.09858 0.00000 0.00000 0.00001 0.00001 2.09859 A72 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07502 0.00000 -0.00001 -0.00001 -0.00002 2.07500 A74 2.14019 0.00000 0.00001 0.00001 0.00002 2.14021 A75 2.06048 0.00000 -0.00001 0.00000 -0.00001 2.06047 A76 2.10194 0.00000 0.00001 0.00000 0.00001 2.10194 A77 2.12077 0.00000 0.00000 0.00000 0.00000 2.12077 A78 2.08082 0.00000 0.00000 0.00000 0.00000 2.08083 A79 2.12040 0.00000 0.00000 0.00001 0.00001 2.12041 A80 2.08196 0.00000 -0.00001 -0.00001 -0.00001 2.08195 A81 2.08067 0.00000 0.00000 0.00001 0.00001 2.08068 A82 2.05051 0.00000 0.00000 -0.00001 -0.00001 2.05050 A83 2.15201 0.00000 0.00000 0.00001 0.00000 2.15201 A84 3.14142 0.00000 -0.00001 -0.00003 -0.00005 3.14137 A85 3.14195 0.00000 -0.00005 0.00002 -0.00003 3.14193 D1 0.00100 0.00000 0.00001 0.00000 0.00001 0.00101 D2 3.11446 0.00000 0.00000 0.00001 0.00001 3.11448 D3 0.00609 0.00000 -0.00002 -0.00004 -0.00006 0.00604 D4 -3.11440 0.00000 -0.00006 -0.00008 -0.00014 -3.11454 D5 1.27461 0.00000 -0.00018 -0.00008 -0.00026 1.27435 D6 -0.82589 0.00000 -0.00016 -0.00009 -0.00024 -0.82614 D7 -2.92558 0.00000 -0.00016 -0.00010 -0.00026 -2.92584 D8 0.00009 0.00000 0.00000 0.00004 0.00004 0.00013 D9 3.12520 0.00000 -0.00001 0.00010 0.00009 3.12529 D10 -0.00075 0.00000 -0.00001 0.00007 0.00006 -0.00069 D11 -3.13159 0.00000 0.00000 -0.00006 -0.00006 -3.13165 D12 -3.12404 0.00000 0.00000 0.00000 0.00000 -3.12404 D13 0.02830 0.00000 0.00000 -0.00013 -0.00012 0.02818 D14 -1.53696 0.00000 0.00021 0.00018 0.00040 -1.53656 D15 2.60249 0.00000 0.00025 0.00023 0.00047 2.60297 D16 0.56585 0.00000 0.00024 0.00023 0.00047 0.56632 D17 1.58448 0.00000 0.00020 0.00025 0.00046 1.58494 D18 -0.55925 0.00000 0.00024 0.00030 0.00054 -0.55872 D19 -2.59589 0.00000 0.00023 0.00030 0.00053 -2.59537 D20 0.00060 0.00000 0.00002 -0.00015 -0.00013 0.00047 D21 3.13445 0.00000 -0.00001 0.00004 0.00002 3.13447 D22 -0.00103 0.00000 -0.00002 0.00019 0.00017 -0.00087 D23 -3.13474 0.00000 0.00001 0.00000 0.00001 -3.13473 D24 0.00103 0.00000 0.00002 -0.00015 -0.00013 0.00090 D25 3.13140 0.00000 0.00001 -0.00001 0.00000 3.13140 D26 -0.00783 0.00000 0.00000 0.00004 0.00005 -0.00779 D27 -3.12090 0.00000 0.00001 0.00003 0.00004 -3.12086 D28 0.01284 0.00000 -0.00002 -0.00008 -0.00009 0.01274 D29 -3.14107 0.00000 -0.00001 -0.00004 -0.00005 -3.14111 D30 0.94318 0.00000 0.00000 0.00039 0.00039 0.94357 D31 3.05392 0.00000 -0.00002 0.00040 0.00038 3.05430 D32 -1.11017 0.00000 -0.00002 0.00041 0.00039 -1.10978 D33 3.06858 0.00000 -0.00003 0.00033 0.00030 3.06889 D34 -1.10387 0.00000 -0.00005 0.00034 0.00030 -1.10357 D35 1.01523 0.00000 -0.00005 0.00036 0.00031 1.01554 D36 -1.12897 0.00000 -0.00002 0.00030 0.00029 -1.12868 D37 0.98176 0.00000 -0.00004 0.00032 0.00028 0.98204 D38 3.10086 0.00000 -0.00004 0.00033 0.00029 3.10115 D39 -1.06223 0.00000 -0.00001 0.00010 0.00009 -1.06214 D40 1.07370 0.00000 -0.00001 0.00005 0.00003 1.07373 D41 3.13738 0.00000 -0.00001 0.00004 0.00004 3.13742 D42 3.11437 0.00000 -0.00002 0.00009 0.00007 3.11444 D43 -1.03289 0.00000 -0.00002 0.00004 0.00002 -1.03287 D44 1.03079 0.00000 -0.00001 0.00003 0.00002 1.03081 D45 1.00176 0.00000 -0.00001 0.00009 0.00007 1.00183 D46 3.13769 0.00000 -0.00002 0.00003 0.00002 3.13770 D47 -1.08182 0.00000 -0.00001 0.00003 0.00002 -1.08179 D48 -0.00834 0.00000 -0.00003 -0.00006 -0.00009 -0.00843 D49 -3.13794 0.00000 -0.00003 -0.00007 -0.00010 -3.13804 D50 2.07342 0.00000 0.00001 -0.00007 -0.00006 2.07336 D51 -1.05618 0.00000 0.00000 -0.00008 -0.00007 -1.05625 D52 -2.10433 0.00000 -0.00002 -0.00006 -0.00008 -2.10441 D53 1.04926 0.00000 -0.00002 -0.00007 -0.00009 1.04917 D54 1.01110 0.00000 -0.00002 -0.00006 -0.00008 1.01103 D55 3.10522 0.00000 -0.00002 -0.00007 -0.00010 3.10513 D56 -1.08950 0.00000 -0.00001 -0.00004 -0.00005 -1.08955 D57 -1.13844 0.00000 -0.00003 -0.00002 -0.00005 -1.13849 D58 0.95567 0.00000 -0.00003 -0.00004 -0.00007 0.95561 D59 3.04414 0.00000 -0.00002 0.00000 -0.00002 3.04412 D60 3.08487 0.00000 -0.00004 0.00002 -0.00002 3.08485 D61 -1.10419 0.00000 -0.00004 0.00000 -0.00004 -1.10423 D62 0.98427 0.00000 -0.00003 0.00003 0.00001 0.98428 D63 2.35965 0.00000 0.00008 -0.00003 0.00005 2.35970 D64 -0.81302 0.00000 0.00007 -0.00001 0.00006 -0.81296 D65 -1.76469 0.00000 0.00008 -0.00005 0.00003 -1.76465 D66 1.34582 0.00000 0.00007 -0.00003 0.00004 1.34586 D67 0.30068 0.00000 0.00009 -0.00006 0.00002 0.30070 D68 -2.87199 0.00000 0.00007 -0.00005 0.00003 -2.87197 D69 -0.01181 0.00000 0.00002 0.00007 0.00010 -0.01171 D70 -3.14011 0.00000 0.00002 0.00003 0.00005 -3.14006 D71 3.10646 0.00000 0.00008 0.00012 0.00019 3.10665 D72 -0.02184 0.00000 0.00007 0.00007 0.00014 -0.02170 D73 2.88401 0.00000 0.00047 0.00082 0.00129 2.88530 D74 -0.25943 0.00000 0.00046 0.00081 0.00127 -0.25816 D75 -0.27156 0.00001 0.00048 0.00087 0.00135 -0.27022 D76 2.86819 0.00000 0.00047 0.00086 0.00133 2.86951 D77 3.13065 0.00000 0.00002 0.00002 0.00004 3.13069 D78 -0.02833 0.00000 0.00004 0.00006 0.00010 -0.02823 D79 -0.00913 0.00000 0.00002 0.00004 0.00006 -0.00907 D80 3.11508 0.00000 0.00005 0.00007 0.00012 3.11520 D81 -3.13367 0.00000 -0.00001 -0.00001 -0.00003 -3.13370 D82 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D83 0.00613 0.00000 -0.00002 -0.00003 -0.00005 0.00608 D84 3.13899 0.00000 -0.00001 -0.00002 -0.00002 3.13897 D85 0.00598 0.00000 -0.00001 -0.00003 -0.00004 0.00594 D86 3.13868 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11846 0.00000 -0.00004 -0.00006 -0.00010 -3.11856 D88 0.01424 0.00000 -0.00002 -0.00004 -0.00005 0.01419 D89 3.13871 0.00000 0.00001 0.00002 0.00003 3.13874 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00598 0.00000 -0.00001 0.00000 -0.00001 0.00596 D92 -3.13244 0.00000 -0.00002 -0.00002 -0.00004 -3.13248 D93 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14151 D94 0.00350 0.00000 -0.00001 -0.00002 -0.00002 0.00347 D95 -0.00324 0.00000 0.00001 0.00001 0.00001 -0.00323 D96 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D97 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D98 -3.13286 0.00000 -0.00001 -0.00001 -0.00001 -3.13288 D99 3.13799 0.00000 0.00001 0.00001 0.00002 3.13801 D100 0.00516 0.00000 0.00000 0.00000 0.00000 0.00515 D101 -3.13019 0.00000 0.00000 -0.00003 -0.00004 -3.13022 D102 0.01215 0.00000 -0.00001 -0.00006 -0.00007 0.01208 D103 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D104 -3.14077 0.00000 -0.00001 -0.00005 -0.00005 -3.14082 D105 -0.00855 0.00000 0.00003 -0.00003 0.00000 -0.00855 D106 3.13084 0.00000 0.00000 0.00004 0.00004 3.13088 D107 -3.13857 0.00000 0.00003 -0.00004 -0.00002 -3.13859 D108 0.00082 0.00000 -0.00001 0.00003 0.00003 0.00084 D109 3.14079 0.00000 0.00000 0.00002 0.00002 3.14082 D110 -0.00092 0.00000 0.00001 0.00000 0.00001 -0.00091 D111 -0.00154 0.00000 0.00001 0.00005 0.00005 -0.00149 D112 3.13992 0.00000 0.00002 0.00002 0.00004 3.13996 D113 -3.14086 0.00000 -0.00001 0.00000 -0.00001 -3.14087 D114 0.00062 0.00000 0.00001 -0.00001 -0.00001 0.00061 D115 0.00085 0.00000 -0.00002 0.00002 0.00000 0.00086 D116 -3.14085 0.00000 -0.00001 0.00001 0.00000 -3.14084 D117 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00004 D118 -3.14102 0.00000 0.00001 0.00000 0.00001 -3.14101 D119 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14145 D120 0.00069 0.00000 -0.00001 0.00001 0.00001 0.00069 D121 3.13853 0.00000 -0.00003 0.00006 0.00003 3.13856 D122 -0.00089 0.00000 0.00000 -0.00001 -0.00001 -0.00090 D123 -0.00358 0.00000 -0.00003 0.00004 0.00002 -0.00357 D124 3.14018 0.00000 0.00000 -0.00003 -0.00003 3.14015 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004784 0.000006 NO RMS Displacement 0.000817 0.000004 NO Predicted change in Energy=-1.635948D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977754 7.979480 6.708521 2 9 0 -1.990286 10.824751 2.785834 3 9 0 2.388349 9.337826 -0.083478 4 8 0 1.104497 8.426364 4.470083 5 7 0 1.120953 11.246571 5.075951 6 7 0 2.165733 10.971615 5.905151 7 7 0 2.660933 12.731295 4.558718 8 7 0 -0.490500 7.369290 6.505058 9 7 0 3.757306 4.164237 12.008634 10 6 0 3.056966 11.886972 5.553663 11 6 0 1.439040 12.294887 4.285796 12 6 0 -0.095058 10.449011 5.110123 13 6 0 -0.041745 9.199341 4.173089 14 6 0 -1.346624 8.339335 4.380171 15 6 0 -1.372188 7.107089 3.451821 16 6 0 -1.471381 7.889645 5.817212 17 6 0 -2.190821 7.268669 8.071110 18 6 0 -0.870362 7.016489 7.790872 19 6 0 2.974133 4.648955 11.296385 20 6 0 0.117901 6.414507 8.703380 21 6 0 -0.126850 6.324390 10.085845 22 6 0 0.802335 5.744747 10.938197 23 6 0 2.010629 5.244776 10.420653 24 6 0 2.270319 5.335452 9.042596 25 6 0 1.331378 5.914501 8.198674 26 6 0 0.080594 9.646780 2.713071 27 6 0 1.194118 9.282678 1.947350 28 6 0 1.298542 9.706734 0.628708 29 6 0 0.330697 10.491728 0.015792 30 6 0 -0.784743 10.862565 0.766030 31 6 0 -0.886548 10.438569 2.083836 32 1 0 4.022811 11.951693 6.036201 33 1 0 0.761418 12.702900 3.549678 34 1 0 0.928741 7.982277 5.324172 35 1 0 -2.204644 8.973327 4.145056 36 1 0 -2.741529 7.063262 8.976925 37 1 0 -1.043643 6.724126 10.504956 38 1 0 0.603202 5.683656 12.002266 39 1 0 3.201178 4.950362 8.641165 40 1 0 1.530377 5.975918 7.135567 41 1 0 1.970694 8.670546 2.385864 42 1 0 0.448073 10.802032 -1.015939 43 1 0 -1.573835 11.473750 0.343174 44 1 0 -0.934980 11.089490 4.839509 45 1 0 -0.223402 10.125065 6.143054 46 1 0 -0.493223 6.482171 3.624416 47 1 0 -2.267595 6.509702 3.641634 48 1 0 -1.382567 7.413485 2.403416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945516 0.000000 3 F 8.761931 5.442090 0.000000 4 O 4.677081 4.262234 4.818087 0.000000 5 N 5.489861 3.886177 5.645291 2.884599 0.000000 6 N 6.004477 5.198481 6.211481 3.108688 1.361888 7 N 7.680898 5.330279 5.756729 4.578513 2.200790 8 N 2.569078 5.293600 7.454645 2.793304 4.435363 9 N 9.381274 12.745874 13.223435 9.057200 10.255336 10 C 7.281486 5.853541 6.222745 4.118505 2.094390 11 C 6.633280 4.021376 5.360592 3.887331 1.350737 12 C 4.118665 3.022481 5.863065 2.437146 1.454631 13 C 4.066525 2.891928 4.903356 1.414062 2.521543 14 C 2.865536 3.022168 5.905182 2.454314 3.876218 15 C 3.734301 3.827087 5.622826 2.985183 5.097927 16 C 1.752616 4.251278 7.198117 2.956006 4.305649 17 C 1.726605 6.373388 9.578493 5.016650 5.980178 18 C 2.557330 6.388074 8.832508 4.112840 5.406452 19 C 8.219845 11.628215 12.321929 8.022640 9.255086 20 C 4.001460 7.675418 9.534653 4.789754 6.124801 21 C 4.719459 8.775865 10.900558 6.121380 7.133296 22 C 6.096989 10.003309 11.700556 7.008486 8.045963 23 C 6.792828 10.268102 11.279739 6.808294 8.085723 24 C 6.323058 9.350520 9.965850 5.640989 7.210870 25 C 5.005329 8.027630 9.023879 4.501479 6.182770 26 C 5.300660 2.383580 3.638939 2.371684 3.037249 27 C 6.463095 3.636135 2.356585 2.665612 3.694641 28 C 7.631136 4.088954 1.353138 4.053784 4.709630 29 C 7.877173 3.629187 2.361203 4.970433 5.176823 30 C 6.959503 2.352525 3.621465 4.819162 4.728061 31 C 5.639856 1.363883 4.078460 3.702351 3.692652 32 H 8.077029 6.927641 6.852316 4.837067 3.136886 33 H 6.802234 3.418008 5.212528 4.387893 2.140015 34 H 4.144531 4.800369 5.762869 0.978556 3.279357 35 H 2.856008 2.306774 6.253715 3.369752 4.134465 36 H 2.457828 7.283047 10.657401 6.079604 6.901916 37 H 4.441804 8.791820 11.433501 6.628108 7.389999 38 H 6.791008 10.867367 12.751664 8.031658 8.898760 39 H 7.147718 9.784919 9.799486 5.820359 7.528635 40 H 4.951755 7.404487 8.009567 3.645664 5.673573 41 H 6.606820 4.526581 2.591785 2.270218 3.820279 42 H 8.909005 4.516591 2.603470 6.014244 6.145040 43 H 7.395847 2.561488 4.521406 5.787176 5.450933 44 H 4.163928 2.324078 6.192628 3.374638 2.075437 45 H 3.536912 3.857767 6.797845 2.729053 2.050311 46 H 4.233974 4.669306 5.496063 2.654760 5.235650 47 H 3.474243 4.407827 6.599437 3.966224 5.998121 48 H 4.625895 3.486015 4.909943 3.388588 5.301189 6 7 8 9 10 6 N 0.000000 7 N 2.270370 0.000000 8 N 4.515774 6.516969 0.000000 9 N 9.280410 11.406041 7.655427 0.000000 10 C 1.325035 1.363686 5.822295 10.089487 0.000000 11 C 2.213920 1.325882 5.736703 11.450941 2.095606 12 C 2.452827 3.620546 3.403954 10.095967 3.492809 13 C 3.318728 4.464066 2.998091 10.058868 4.327974 14 C 4.646624 5.948253 2.487787 10.083402 5.775328 15 C 5.785350 7.008779 3.188790 10.401496 6.847074 16 C 4.768110 6.488559 1.306150 8.919166 6.045991 17 C 6.114144 8.106584 2.313813 7.779576 7.430042 18 C 5.330745 7.454923 1.386391 6.880419 6.644593 19 C 8.348350 10.527035 6.508511 1.164306 9.239838 20 C 5.726337 7.971640 2.472727 5.406818 6.964674 21 C 6.658141 8.908945 3.747811 4.842524 7.849820 22 C 7.383127 9.641784 4.895231 3.517911 8.473695 23 C 7.294554 9.530643 5.108923 2.596175 8.300674 24 C 6.451421 8.657727 4.265878 3.518558 7.464173 25 C 5.615229 7.841280 2.881663 4.844001 6.756045 26 C 4.036380 4.424794 4.460076 11.401051 4.684679 27 C 4.411432 4.567686 5.222232 11.575742 4.822659 28 C 5.494797 5.142866 6.572352 12.894476 5.665746 29 C 6.187260 5.575289 7.248073 13.985958 6.328291 30 C 5.926868 5.454295 6.725028 13.852579 6.223309 31 C 4.919655 4.895535 5.396716 12.626727 5.448750 32 H 2.103916 2.155329 6.448893 9.817582 1.081613 33 H 3.243100 2.151076 6.224867 12.387011 3.154558 34 H 3.286918 5.112689 1.945377 8.201234 4.452938 35 H 5.117742 6.161760 3.328788 10.977615 6.177220 36 H 6.985145 8.990759 3.357217 7.735015 8.283082 37 H 7.035586 9.228635 4.089179 5.644749 8.245318 38 H 8.220635 10.455137 5.852934 3.501006 9.278285 39 H 6.694282 8.803474 4.903331 3.502444 7.594078 40 H 5.184071 7.318021 2.534358 5.655809 6.306620 41 H 4.209315 4.656974 4.971771 10.774809 4.643311 42 H 7.133064 6.300446 8.320459 14.988357 7.151440 43 H 6.721019 6.106186 7.482582 14.762554 6.983142 44 H 3.280839 3.962948 4.100184 11.016942 4.132992 45 H 2.545823 4.197851 2.792254 9.261886 3.769949 46 H 5.694463 7.062095 3.014148 9.681679 6.748163 47 H 6.684802 7.989973 3.477953 10.573898 7.805244 48 H 6.124775 7.019567 4.197762 11.368206 7.045963 11 12 13 14 15 11 C 0.000000 12 C 2.537760 0.000000 13 C 3.433341 1.562866 0.000000 14 C 4.838928 2.559293 1.576452 0.000000 15 C 5.959175 3.943282 2.582213 1.543023 0.000000 16 C 5.497448 2.990752 2.542106 1.510918 2.493453 17 C 7.264115 4.824339 4.851864 3.934721 4.694049 18 C 6.743914 4.423768 4.305787 3.689123 4.368913 19 C 10.486426 9.018338 8.974568 8.951082 9.298930 20 C 7.472571 5.406854 5.320180 4.953780 5.502627 21 C 8.469912 6.463074 6.575201 6.172728 6.795127 22 C 9.357573 7.543333 7.642865 7.372762 7.913934 23 C 9.363079 7.727854 7.673519 7.571980 7.967200 24 C 8.470649 6.870796 6.632298 6.621465 6.903862 25 C 7.485420 5.668831 5.374102 5.256660 5.591435 26 C 3.366201 2.533828 1.531934 2.554522 3.017674 27 C 3.821219 3.609077 2.547198 3.641962 3.685451 28 C 4.482474 4.751439 3.823147 4.789588 4.675566 29 C 4.765788 5.112269 4.369450 5.147232 5.114869 30 C 4.402899 4.417900 3.863472 4.443469 4.654263 31 C 3.701743 3.128095 2.571839 3.145092 3.634005 32 H 3.139676 4.480236 5.250451 6.679999 7.697741 33 H 1.080517 2.872029 3.648101 4.916732 5.989570 34 H 4.465113 2.679321 1.935996 2.489160 3.092883 35 H 4.932444 2.749428 2.174856 1.092438 2.157870 36 H 8.176414 5.780940 5.910034 4.970339 5.692433 37 H 8.710628 6.624108 6.871901 6.341426 7.071160 38 H 10.195632 8.408199 8.606510 8.303661 8.890356 39 H 8.718739 7.319055 6.966640 7.093921 7.245442 40 H 6.932453 5.172333 4.651699 4.631964 4.824356 41 H 4.126529 3.853810 2.742938 3.884785 3.841291 42 H 5.596341 6.160215 5.452940 6.197081 6.076745 43 H 5.029509 5.095162 4.710466 5.116007 5.363961 44 H 2.719476 1.090373 2.194230 2.818473 4.239852 45 H 3.304732 1.090120 2.184199 2.749221 4.203644 46 H 6.161066 4.254607 2.808538 2.179110 1.092195 47 H 6.900902 4.732286 3.531432 2.177426 1.093003 48 H 5.944148 4.265953 2.849355 2.183129 1.092310 16 17 18 19 20 16 C 0.000000 17 C 2.446071 0.000000 18 C 2.240303 1.373222 0.000000 19 C 7.764406 6.628880 5.716116 0.000000 20 C 3.609960 2.541566 1.473675 4.242512 0.000000 21 C 4.741204 3.034929 2.509724 3.726739 1.406852 22 C 5.999572 4.416051 3.784297 2.458814 2.431345 23 C 6.349126 5.221942 4.284254 1.431869 2.810644 24 C 5.561233 4.958112 3.775788 2.458901 2.431528 25 C 4.174686 3.775702 2.495664 3.727743 1.406151 26 C 3.889966 6.286757 5.797138 10.345245 6.806818 27 C 4.901149 7.281105 6.598821 10.585098 7.418125 28 C 6.155880 8.573748 7.952242 11.924264 8.799602 29 C 6.608690 9.035170 8.600679 12.976036 9.599124 30 C 5.901200 8.261800 8.009247 12.791657 9.143386 31 C 4.558195 6.899047 6.654408 11.545369 7.811552 32 H 6.836251 8.042436 7.167862 9.060863 7.281660 33 H 5.770140 7.660935 7.279127 11.391822 8.155895 34 H 2.451990 4.217413 3.202206 7.138766 3.812402 35 H 2.123239 4.280181 4.347584 9.831654 5.720147 36 H 3.504279 1.079802 2.215891 6.624014 2.944834 37 H 4.849364 2.745205 2.735280 4.590776 2.165808 38 H 6.886594 5.076694 4.656574 2.681453 3.413548 39 H 6.200556 5.896878 4.644278 2.681900 3.413823 40 H 3.796177 4.048921 2.697363 4.599747 2.155339 41 H 4.922584 7.183696 6.326264 9.827383 6.959422 42 H 7.671913 10.100637 9.676183 13.994094 10.668859 43 H 6.543806 8.819545 8.708057 13.683372 9.917205 44 H 3.388604 5.159366 5.030313 9.922343 6.155771 45 H 2.580838 3.968266 3.577304 8.171219 4.521061 46 H 2.783187 4.824262 4.217473 8.616399 5.116045 47 H 2.696542 4.494684 4.407410 9.462204 5.596510 48 H 3.447988 5.726867 5.426292 10.281457 6.552779 21 22 23 24 25 21 C 0.000000 22 C 1.387759 0.000000 23 C 2.417950 1.406342 0.000000 24 C 2.795135 2.432242 1.405241 0.000000 25 C 2.419887 2.795298 2.418080 1.388925 0.000000 26 C 8.089444 9.132331 9.083474 7.965258 6.751755 27 C 8.759653 9.669839 9.421689 8.190319 7.102288 28 C 10.144429 11.055729 10.784171 9.531315 8.466787 29 C 10.907887 11.918691 11.773437 10.575089 9.429311 30 C 10.386858 11.497125 11.514574 10.410761 9.176355 31 C 9.029715 10.162874 10.240686 9.188686 7.923233 32 H 8.079965 8.539743 8.261660 7.475579 6.954694 33 H 9.175831 10.149275 10.217360 9.312798 8.247446 34 H 5.151348 6.044816 5.885449 4.757330 3.563786 35 H 6.828401 8.100149 8.429338 7.566064 6.188027 36 H 2.934651 4.259582 5.289069 5.301722 4.302777 37 H 1.084414 2.134131 3.394726 3.879337 3.408101 38 H 2.148531 1.084264 2.162167 3.414699 3.879542 39 H 3.879539 3.414946 2.161172 1.084408 2.149771 40 H 3.401761 3.878593 3.399560 2.143472 1.083314 41 H 8.318283 9.114152 8.734720 7.451491 6.464771 42 H 11.984549 12.984722 12.810946 11.592161 10.467916 43 H 11.114374 12.276897 12.377565 11.319725 10.052581 44 H 7.133252 8.293283 8.601539 7.813375 6.572737 45 H 5.477230 6.575159 6.863379 6.129141 4.936776 46 H 6.473730 7.464158 7.347738 6.189410 4.957343 47 H 6.793010 7.952953 8.115315 7.151358 5.837249 48 H 7.860195 8.966659 8.971799 7.857513 6.572478 26 27 28 29 30 26 C 0.000000 27 C 1.399584 0.000000 28 C 2.414863 1.389081 0.000000 29 C 2.837569 2.436845 1.388742 0.000000 30 C 2.453143 2.794182 2.386395 1.394483 0.000000 31 C 1.399368 2.384090 2.725362 2.400274 1.388074 32 H 5.647733 5.643035 6.457745 7.211693 7.216196 33 H 3.240880 3.801658 4.218718 4.190841 3.677791 34 H 3.210572 3.628277 5.015764 5.902025 5.657628 35 H 2.779646 4.059211 5.017460 5.077826 4.123489 36 H 7.339946 8.356438 9.643798 10.074465 9.256485 37 H 8.397576 9.207952 10.579322 11.229701 10.584913 38 H 10.112795 10.695956 12.084142 12.917715 12.449920 39 H 8.181484 8.222190 9.510130 10.646288 10.623534 40 H 5.927526 6.161601 7.504129 8.516041 8.355244 41 H 2.152342 1.081697 2.147806 3.409330 3.875725 42 H 3.921118 3.412639 2.151241 1.083760 2.167698 43 H 3.419264 3.877595 3.384439 2.167669 1.083984 44 H 2.763067 4.020225 4.963011 5.022698 4.082560 45 H 3.476486 4.508094 5.735794 6.163181 5.456318 46 H 3.342838 3.674577 4.752104 5.456882 5.238627 47 H 4.027093 4.747995 5.658275 5.979496 5.423594 48 H 2.687811 3.215771 3.949293 4.255772 3.864528 31 32 33 34 35 31 C 0.000000 32 H 6.481708 0.000000 33 H 3.160962 4.169387 0.000000 34 H 4.452912 5.082963 5.045900 0.000000 35 H 2.851831 7.157393 4.802261 3.491503 0.000000 36 H 7.896096 8.848780 8.575031 5.259094 5.223366 37 H 9.205272 8.542024 9.347720 5.684520 6.845082 38 H 11.099721 9.304619 10.988224 7.070118 8.968928 39 H 9.477789 7.515287 9.590490 5.035764 8.100750 40 H 7.160780 6.567398 7.661735 2.769222 5.646060 41 H 3.373567 5.319969 4.367687 3.192653 4.540911 42 H 3.394396 7.989565 4.955436 6.955507 6.084155 43 H 2.138660 7.997589 4.152817 6.577509 4.593947 44 H 2.831921 5.172538 2.672923 3.655561 2.563681 45 H 4.124961 4.623668 3.786912 2.567011 3.040364 46 H 4.263940 7.491791 6.346430 2.676092 3.066902 47 H 4.446349 8.655543 6.894859 3.900766 2.515322 48 H 3.082093 7.937919 5.821382 3.767822 2.478352 36 37 38 39 40 36 H 0.000000 37 H 2.309265 0.000000 38 H 4.716272 2.456952 0.000000 39 H 6.316078 4.963715 4.310940 0.000000 40 H 4.777248 4.305599 4.962846 2.471875 0.000000 41 H 8.260175 8.876623 10.162024 7.381236 5.478556 42 H 11.135946 12.312008 13.989121 11.622447 9.534663 43 H 9.765121 11.229508 13.198451 11.584990 9.273559 44 H 6.049161 7.153006 9.104621 8.321615 6.123601 45 H 4.873030 5.591544 7.398632 6.689234 4.612618 46 H 5.834543 6.906760 8.486939 6.415824 4.084045 47 H 5.384828 6.974899 8.878288 7.571944 5.188168 48 H 6.721641 8.137877 9.953568 8.123251 5.739782 41 42 43 44 45 41 H 0.000000 42 H 4.293468 0.000000 43 H 4.959256 2.527154 0.000000 44 H 4.507172 6.023433 4.557721 0.000000 45 H 4.587609 7.222212 6.105836 1.770788 0.000000 46 H 3.520495 6.409379 6.070432 4.785289 4.437005 47 H 4.920295 6.891439 6.000243 4.917848 4.848368 48 H 3.581182 5.150289 4.557075 4.432594 4.762481 46 47 48 46 H 0.000000 47 H 1.774670 0.000000 48 H 1.774577 1.770109 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268758 0.0712246 0.0648105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0467344719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= -0.000915 -0.000153 0.000272 Rot= 1.000000 0.000009 -0.000010 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 5.66D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3665 3403. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3698 3508. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399386 A.U. after 7 cycles NFock= 7 Conv=0.38D-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 0.000003452 0.000000701 0.000000706 2 9 -0.000000471 0.000002855 0.000005203 3 9 -0.000005440 0.000000397 0.000001327 4 8 0.000002714 0.000005101 -0.000000200 5 7 0.000001099 -0.000010996 0.000005647 6 7 -0.000006911 0.000006890 0.000005692 7 7 -0.000003621 -0.000000334 0.000016353 8 7 0.000005030 -0.000003970 -0.000005212 9 7 0.000000563 -0.000003869 -0.000001338 10 6 0.000018397 0.000000068 -0.000017444 11 6 -0.000000136 -0.000004685 -0.000012043 12 6 0.000003607 0.000010741 -0.000004964 13 6 -0.000001305 -0.000005640 0.000008360 14 6 0.000009087 0.000007956 -0.000000660 15 6 -0.000005126 -0.000002941 -0.000002564 16 6 -0.000016319 0.000006523 0.000002909 17 6 0.000003978 0.000001984 0.000006507 18 6 -0.000005365 0.000000093 0.000004499 19 6 -0.000002877 -0.000001104 -0.000004637 20 6 -0.000000917 0.000001237 -0.000002363 21 6 0.000000437 -0.000003294 0.000006003 22 6 -0.000006806 0.000002553 -0.000000060 23 6 0.000005190 -0.000004227 -0.000001726 24 6 -0.000002111 -0.000001046 -0.000002553 25 6 0.000005120 -0.000000840 -0.000003707 26 6 0.000003610 -0.000002174 -0.000005002 27 6 -0.000003452 -0.000001352 0.000002880 28 6 0.000001941 0.000000677 -0.000008219 29 6 -0.000000016 0.000000306 0.000001148 30 6 -0.000003438 0.000002235 0.000003749 31 6 -0.000000442 0.000001076 -0.000007922 32 1 0.000001591 -0.000004319 0.000000359 33 1 0.000005861 0.000000861 0.000001278 34 1 -0.000007133 -0.000001394 -0.000001534 35 1 0.000001156 -0.000001028 0.000000631 36 1 0.000000849 0.000002478 0.000000083 37 1 0.000002819 -0.000001735 0.000000353 38 1 0.000000730 -0.000000803 -0.000000844 39 1 -0.000000751 -0.000002360 -0.000002624 40 1 -0.000000228 -0.000002533 0.000001671 41 1 -0.000002279 0.000000295 0.000000332 42 1 -0.000000711 0.000000299 0.000001203 43 1 0.000000333 0.000001502 0.000002453 44 1 0.000000458 -0.000000243 0.000006146 45 1 0.000000561 -0.000003010 -0.000002091 46 1 -0.000002182 0.000001757 0.000000338 47 1 0.000000709 0.000004914 0.000000797 48 1 -0.000001255 0.000000397 0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018397 RMS 0.000004697 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 0.000011139 RMS 0.000002395 Search for a local minimum. Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.74D-08 DEPred=-1.64D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.14D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00122 0.00230 0.00273 0.00410 0.00713 Eigenvalues --- 0.00905 0.01010 0.01259 0.01526 0.01577 Eigenvalues --- 0.01738 0.01810 0.01968 0.02013 0.02023 Eigenvalues --- 0.02083 0.02090 0.02115 0.02128 0.02130 Eigenvalues --- 0.02131 0.02161 0.02163 0.02166 0.02172 Eigenvalues --- 0.02188 0.02195 0.02215 0.02225 0.02232 Eigenvalues --- 0.02287 0.02429 0.02442 0.02837 0.03531 Eigenvalues --- 0.04358 0.04583 0.04772 0.05097 0.05441 Eigenvalues --- 0.05520 0.05567 0.05950 0.06593 0.06653 Eigenvalues --- 0.07261 0.08345 0.08378 0.09715 0.12731 Eigenvalues --- 0.15582 0.15794 0.15934 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16014 0.16138 0.16156 0.17195 0.18173 Eigenvalues --- 0.18646 0.19089 0.20694 0.22023 0.22074 Eigenvalues --- 0.22342 0.22838 0.23221 0.23349 0.23700 Eigenvalues --- 0.24054 0.24159 0.24661 0.24838 0.24993 Eigenvalues --- 0.25018 0.25074 0.25261 0.25770 0.25928 Eigenvalues --- 0.26830 0.28202 0.28663 0.29034 0.29912 Eigenvalues --- 0.31003 0.31979 0.33433 0.34398 0.34463 Eigenvalues --- 0.34544 0.34838 0.34929 0.35137 0.35322 Eigenvalues --- 0.35361 0.35388 0.35433 0.35469 0.35483 Eigenvalues --- 0.35705 0.35836 0.35933 0.36046 0.36602 Eigenvalues --- 0.37196 0.38125 0.40758 0.41240 0.41869 Eigenvalues --- 0.42419 0.42976 0.44783 0.45247 0.45763 Eigenvalues --- 0.46038 0.46189 0.46438 0.46762 0.47128 Eigenvalues --- 0.47421 0.48020 0.49193 0.49994 0.50698 Eigenvalues --- 0.51321 0.52068 0.52951 0.54215 0.58614 Eigenvalues --- 0.62499 0.63650 1.25805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.51172157D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89591 0.36615 -0.26385 -0.03450 0.03629 Iteration 1 RMS(Cart)= 0.00038817 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31196 0.00000 0.00001 0.00000 0.00001 3.31197 R2 3.26281 0.00000 0.00000 0.00001 0.00000 3.26282 R3 2.57736 0.00000 0.00000 0.00001 0.00001 2.57737 R4 2.55706 0.00000 0.00000 0.00000 0.00000 2.55706 R5 2.67219 -0.00001 0.00000 0.00000 0.00000 2.67218 R6 1.84920 0.00000 0.00000 0.00001 0.00001 1.84921 R7 2.57360 0.00000 0.00000 0.00000 0.00000 2.57360 R8 2.55252 0.00000 0.00000 0.00000 0.00000 2.55252 R9 2.74885 0.00000 0.00000 -0.00001 -0.00001 2.74884 R10 2.50395 0.00001 0.00000 0.00001 0.00001 2.50396 R11 2.57699 -0.00001 0.00000 -0.00002 -0.00001 2.57698 R12 2.50555 0.00000 -0.00001 0.00000 0.00000 2.50555 R13 2.46827 0.00000 -0.00001 0.00000 -0.00001 2.46825 R14 2.61990 0.00000 0.00000 0.00001 0.00001 2.61991 R15 2.20022 0.00000 0.00000 0.00000 0.00000 2.20022 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.95339 0.00000 -0.00001 0.00000 -0.00001 2.95338 R19 2.06051 0.00000 0.00001 -0.00001 0.00000 2.06051 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97906 0.00000 -0.00001 -0.00002 -0.00003 2.97904 R22 2.89494 0.00001 -0.00001 0.00002 0.00001 2.89495 R23 2.91589 0.00000 0.00000 0.00002 0.00001 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00001 2.85523 R25 2.06441 0.00000 0.00001 0.00000 0.00000 2.06441 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06548 0.00000 0.00000 -0.00001 0.00000 2.06547 R28 2.06417 0.00000 0.00001 0.00000 0.00000 2.06417 R29 2.59501 0.00000 0.00000 0.00000 0.00000 2.59502 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70584 0.00000 0.00000 0.00000 0.00000 2.70584 R33 2.65857 0.00000 0.00000 0.00001 0.00001 2.65857 R34 2.65724 0.00000 0.00000 0.00001 0.00000 2.65724 R35 2.62248 -0.00001 0.00000 -0.00001 -0.00001 2.62247 R36 2.04925 0.00000 0.00000 -0.00001 0.00000 2.04924 R37 2.65760 0.00000 0.00000 0.00001 0.00000 2.65761 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04897 R39 2.65552 0.00000 0.00000 0.00000 -0.00001 2.65552 R40 2.62469 0.00000 0.00000 0.00000 0.00000 2.62469 R41 2.04923 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04717 0.00000 0.00000 -0.00001 0.00000 2.04716 R43 2.64483 0.00000 0.00000 -0.00001 0.00000 2.64483 R44 2.64442 0.00000 -0.00001 0.00001 0.00001 2.64443 R45 2.62498 0.00000 0.00000 0.00001 0.00000 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62434 0.00000 0.00000 -0.00001 0.00000 2.62434 R48 2.63519 0.00000 0.00000 0.00001 0.00001 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62308 0.00000 0.00000 -0.00001 -0.00001 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55930 0.00000 0.00000 -0.00001 0.00000 1.55930 A2 1.86064 -0.00001 -0.00001 -0.00003 -0.00003 1.86060 A3 1.90943 0.00000 0.00000 -0.00001 -0.00001 1.90943 A4 2.11333 0.00000 0.00000 0.00004 0.00004 2.11337 A5 2.26028 0.00000 0.00000 -0.00003 -0.00003 2.26024 A6 1.78750 0.00000 -0.00001 0.00002 0.00001 1.78751 A7 1.78649 0.00001 -0.00001 0.00002 0.00002 1.78651 A8 1.96496 0.00000 0.00000 0.00001 0.00001 1.96497 A9 2.01078 0.00000 0.00001 -0.00002 -0.00001 2.01076 A10 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A11 2.15050 0.00000 -0.00001 0.00002 0.00001 2.15051 A12 1.93057 0.00000 0.00000 -0.00001 0.00000 1.93056 A13 2.14588 0.00000 0.00000 0.00002 0.00002 2.14591 A14 2.20668 0.00000 0.00000 -0.00002 -0.00002 2.20666 A15 1.97775 0.00000 0.00001 0.00001 0.00002 1.97777 A16 1.89236 0.00000 0.00000 -0.00001 -0.00001 1.89235 A17 1.85836 0.00000 0.00000 0.00002 0.00002 1.85838 A18 1.92533 0.00000 -0.00001 0.00001 0.00000 1.92533 A19 1.91188 0.00000 0.00000 -0.00003 -0.00002 1.91186 A20 1.89550 0.00000 0.00001 -0.00001 -0.00001 1.89549 A21 1.91646 0.00000 0.00002 -0.00001 0.00000 1.91646 A22 1.92321 0.00000 0.00000 -0.00001 -0.00001 1.92320 A23 1.87035 0.00000 0.00002 -0.00001 0.00001 1.87036 A24 1.90627 0.00000 -0.00001 0.00001 -0.00001 1.90626 A25 1.91835 0.00000 -0.00001 0.00003 0.00002 1.91837 A26 1.92904 0.00000 -0.00001 0.00000 -0.00001 1.92903 A27 1.95017 0.00000 -0.00001 0.00001 0.00000 1.95017 A28 1.93440 0.00000 0.00000 0.00000 0.00001 1.93441 A29 1.88099 0.00000 -0.00001 0.00001 0.00000 1.88100 A30 1.91047 0.00000 0.00000 -0.00003 -0.00003 1.91044 A31 1.89754 0.00000 0.00000 0.00001 0.00001 1.89755 A32 1.88870 0.00000 0.00001 0.00000 0.00001 1.88870 A33 1.92679 0.00000 -0.00001 -0.00001 -0.00002 1.92677 A34 1.92364 0.00000 0.00001 0.00000 0.00001 1.92364 A35 1.93222 0.00000 0.00000 0.00002 0.00002 1.93224 A36 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A37 1.89633 0.00000 0.00000 -0.00001 -0.00001 1.89632 A38 1.88831 0.00000 0.00000 0.00000 0.00001 1.88832 A39 1.98020 0.00000 0.00000 0.00000 0.00000 1.98020 A40 2.14053 0.00001 -0.00002 0.00003 0.00002 2.14055 A41 2.16209 -0.00001 0.00002 -0.00004 -0.00002 2.16207 A42 1.93137 0.00000 0.00000 0.00001 0.00001 1.93138 A43 2.10352 0.00000 0.00000 -0.00001 -0.00001 2.10351 A44 2.24807 0.00000 0.00000 0.00000 0.00001 2.24808 A45 1.98887 0.00000 0.00000 -0.00001 -0.00001 1.98886 A46 2.08805 0.00000 0.00000 0.00000 -0.00001 2.08804 A47 2.20619 0.00000 0.00000 0.00002 0.00002 2.20621 A48 2.11527 0.00000 0.00000 0.00000 0.00001 2.11528 A49 2.09639 0.00000 0.00000 0.00001 0.00001 2.09640 A50 2.07152 0.00000 0.00000 -0.00001 -0.00001 2.07151 A51 2.11043 0.00000 0.00000 0.00001 0.00001 2.11043 A52 2.09816 0.00000 0.00000 0.00001 0.00001 2.09817 A53 2.07448 0.00000 0.00000 -0.00002 -0.00002 2.07445 A54 2.09178 0.00000 0.00000 0.00000 0.00001 2.09178 A55 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A56 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09702 0.00000 0.00000 0.00001 0.00001 2.09702 A59 2.09062 0.00000 -0.00001 -0.00001 -0.00001 2.09060 A60 2.09189 0.00000 0.00000 0.00001 0.00001 2.09190 A61 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A62 2.09835 0.00000 0.00000 -0.00001 -0.00001 2.09834 A63 2.11011 0.00000 0.00000 0.00000 0.00000 2.11011 A64 2.08357 0.00000 0.00000 0.00001 0.00001 2.08358 A65 2.08947 0.00000 0.00000 -0.00001 -0.00001 2.08946 A66 2.10479 0.00001 0.00002 -0.00001 0.00001 2.10480 A67 2.13959 -0.00001 -0.00002 0.00001 -0.00001 2.13958 A68 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 A69 2.09411 0.00000 0.00000 0.00000 -0.00001 2.09411 A70 2.09049 0.00000 0.00000 -0.00001 0.00000 2.09048 A71 2.09859 0.00000 0.00000 0.00001 0.00001 2.09860 A72 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07500 0.00000 0.00000 0.00000 -0.00001 2.07500 A74 2.14021 0.00000 0.00000 0.00000 0.00001 2.14021 A75 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 A76 2.10194 0.00000 0.00000 0.00000 0.00000 2.10194 A77 2.12077 0.00000 0.00000 0.00000 0.00000 2.12077 A78 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A79 2.12041 0.00000 0.00000 0.00001 0.00001 2.12042 A80 2.08195 0.00000 0.00000 0.00000 -0.00001 2.08194 A81 2.08068 0.00000 -0.00001 0.00000 -0.00001 2.08067 A82 2.05050 0.00000 0.00001 0.00000 0.00000 2.05050 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14137 0.00000 -0.00003 0.00001 -0.00002 3.14135 A85 3.14193 0.00000 -0.00006 0.00006 0.00000 3.14193 D1 0.00101 0.00000 0.00000 0.00001 0.00001 0.00102 D2 3.11448 0.00000 0.00000 -0.00003 -0.00002 3.11446 D3 0.00604 0.00000 0.00000 -0.00003 -0.00003 0.00600 D4 -3.11454 0.00000 -0.00002 -0.00004 -0.00006 -3.11460 D5 1.27435 0.00000 -0.00008 0.00010 0.00002 1.27437 D6 -0.82614 0.00000 -0.00007 0.00011 0.00004 -0.82610 D7 -2.92584 0.00000 -0.00007 0.00012 0.00005 -2.92579 D8 0.00013 0.00000 -0.00001 -0.00007 -0.00008 0.00005 D9 3.12529 0.00000 -0.00001 -0.00002 -0.00002 3.12527 D10 -0.00069 0.00000 -0.00001 -0.00002 -0.00003 -0.00072 D11 -3.13165 0.00000 0.00000 0.00003 0.00003 -3.13162 D12 -3.12404 0.00000 -0.00002 -0.00008 -0.00009 -3.12414 D13 0.02818 0.00000 -0.00001 -0.00003 -0.00004 0.02815 D14 -1.53656 0.00000 0.00010 -0.00003 0.00007 -1.53649 D15 2.60297 0.00000 0.00011 -0.00004 0.00007 2.60303 D16 0.56632 0.00000 0.00010 -0.00004 0.00007 0.56639 D17 1.58494 0.00000 0.00010 0.00004 0.00014 1.58508 D18 -0.55872 0.00000 0.00012 0.00002 0.00014 -0.55858 D19 -2.59537 0.00000 0.00011 0.00003 0.00014 -2.59523 D20 0.00047 0.00001 0.00003 0.00013 0.00017 0.00063 D21 3.13447 0.00000 -0.00001 0.00000 -0.00001 3.13445 D22 -0.00087 -0.00001 -0.00004 -0.00014 -0.00018 -0.00105 D23 -3.13473 0.00000 0.00000 0.00000 0.00000 -3.13473 D24 0.00090 0.00001 0.00003 0.00009 0.00012 0.00102 D25 3.13140 0.00000 0.00002 0.00004 0.00006 3.13146 D26 -0.00779 0.00000 0.00000 0.00001 0.00001 -0.00778 D27 -3.12086 0.00000 0.00000 0.00005 0.00004 -3.12081 D28 0.01274 0.00000 0.00000 -0.00003 -0.00004 0.01271 D29 -3.14111 0.00000 0.00000 -0.00002 -0.00003 -3.14114 D30 0.94357 0.00000 -0.00002 0.00004 0.00002 0.94359 D31 3.05430 0.00000 -0.00003 0.00003 0.00000 3.05430 D32 -1.10978 0.00000 -0.00005 0.00004 -0.00001 -1.10979 D33 3.06889 0.00000 -0.00003 0.00005 0.00002 3.06890 D34 -1.10357 0.00000 -0.00004 0.00003 0.00000 -1.10357 D35 1.01554 0.00000 -0.00006 0.00005 -0.00001 1.01553 D36 -1.12868 0.00000 -0.00003 0.00002 -0.00001 -1.12869 D37 0.98204 0.00000 -0.00004 0.00001 -0.00003 0.98202 D38 3.10115 0.00000 -0.00006 0.00002 -0.00003 3.10112 D39 -1.06214 0.00000 -0.00001 0.00005 0.00004 -1.06210 D40 1.07373 0.00000 -0.00001 0.00002 0.00001 1.07375 D41 3.13742 0.00000 0.00000 0.00003 0.00003 3.13745 D42 3.11444 0.00000 -0.00002 0.00007 0.00005 3.11449 D43 -1.03287 0.00000 -0.00002 0.00004 0.00002 -1.03285 D44 1.03081 0.00000 -0.00001 0.00005 0.00004 1.03085 D45 1.00183 0.00000 0.00000 0.00003 0.00004 1.00187 D46 3.13770 0.00000 0.00001 0.00000 0.00001 3.13771 D47 -1.08179 0.00000 0.00001 0.00001 0.00002 -1.08177 D48 -0.00843 0.00000 0.00001 0.00000 0.00001 -0.00842 D49 -3.13804 0.00000 0.00000 -0.00001 -0.00001 -3.13805 D50 2.07336 0.00000 0.00003 -0.00001 0.00003 2.07338 D51 -1.05625 0.00000 0.00002 -0.00002 0.00001 -1.05625 D52 -2.10441 0.00000 0.00000 0.00002 0.00002 -2.10439 D53 1.04917 0.00000 0.00000 0.00000 0.00000 1.04917 D54 1.01103 0.00000 0.00001 -0.00001 0.00000 1.01103 D55 3.10513 0.00000 0.00001 -0.00002 -0.00001 3.10512 D56 -1.08955 0.00000 0.00001 0.00000 0.00001 -1.08953 D57 -1.13849 0.00000 0.00000 0.00001 0.00001 -1.13848 D58 0.95561 0.00000 0.00000 0.00000 0.00000 0.95561 D59 3.04412 0.00000 0.00001 0.00001 0.00002 3.04414 D60 3.08485 0.00000 0.00000 0.00002 0.00001 3.08486 D61 -1.10423 0.00000 -0.00001 0.00001 0.00000 -1.10423 D62 0.98428 0.00000 0.00000 0.00002 0.00002 0.98430 D63 2.35970 0.00000 0.00001 -0.00009 -0.00008 2.35962 D64 -0.81296 0.00000 0.00002 -0.00013 -0.00012 -0.81308 D65 -1.76465 0.00000 0.00001 -0.00010 -0.00009 -1.76475 D66 1.34586 0.00000 0.00001 -0.00014 -0.00013 1.34573 D67 0.30070 0.00000 0.00001 -0.00011 -0.00009 0.30061 D68 -2.87197 0.00000 0.00002 -0.00015 -0.00013 -2.87210 D69 -0.01171 0.00000 0.00000 0.00004 0.00004 -0.01167 D70 -3.14006 0.00000 0.00000 0.00003 0.00004 -3.14003 D71 3.10665 0.00000 0.00002 0.00006 0.00008 3.10673 D72 -0.02170 0.00000 0.00002 0.00005 0.00007 -0.02163 D73 2.88530 0.00000 0.00016 0.00055 0.00071 2.88601 D74 -0.25816 0.00000 0.00015 0.00053 0.00069 -0.25747 D75 -0.27022 0.00000 0.00015 0.00056 0.00072 -0.26950 D76 2.86951 0.00000 0.00015 0.00055 0.00070 2.87021 D77 3.13069 0.00000 0.00001 0.00001 0.00002 3.13071 D78 -0.02823 0.00000 0.00001 0.00004 0.00005 -0.02817 D79 -0.00907 0.00000 0.00001 0.00003 0.00004 -0.00903 D80 3.11520 0.00000 0.00001 0.00006 0.00007 3.11527 D81 -3.13370 0.00000 0.00000 -0.00001 -0.00001 -3.13371 D82 -0.00081 0.00000 0.00000 -0.00001 -0.00001 -0.00082 D83 0.00608 0.00000 -0.00001 -0.00002 -0.00003 0.00605 D84 3.13897 0.00000 0.00000 -0.00002 -0.00003 3.13894 D85 0.00594 0.00000 0.00000 -0.00002 -0.00002 0.00592 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11856 0.00000 -0.00001 -0.00004 -0.00006 -3.11862 D88 0.01419 0.00000 0.00000 -0.00003 -0.00003 0.01415 D89 3.13874 0.00000 0.00001 0.00001 0.00002 3.13875 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00596 D92 -3.13248 0.00000 -0.00001 -0.00002 -0.00002 -3.13251 D93 3.14151 0.00000 -0.00001 0.00000 -0.00001 3.14151 D94 0.00347 0.00000 0.00000 -0.00001 -0.00001 0.00346 D95 -0.00323 0.00000 0.00000 0.00001 0.00001 -0.00322 D96 -3.14127 0.00000 0.00000 0.00000 0.00001 -3.14126 D97 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D98 -3.13288 0.00000 0.00000 0.00001 0.00000 -3.13287 D99 3.13801 0.00000 0.00000 0.00001 0.00001 3.13802 D100 0.00515 0.00000 0.00000 0.00001 0.00001 0.00516 D101 -3.13022 0.00000 0.00000 -0.00002 -0.00002 -3.13024 D102 0.01208 0.00000 -0.00001 -0.00004 -0.00004 0.01204 D103 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00005 D104 -3.14082 0.00000 0.00000 -0.00002 -0.00002 -3.14084 D105 -0.00855 0.00000 0.00003 0.00000 0.00003 -0.00852 D106 3.13088 0.00000 0.00000 0.00002 0.00002 3.13090 D107 -3.13859 0.00000 0.00002 -0.00001 0.00001 -3.13858 D108 0.00084 0.00000 -0.00001 0.00001 0.00000 0.00084 D109 3.14082 0.00000 0.00000 0.00001 0.00000 3.14082 D110 -0.00091 0.00000 0.00001 0.00000 0.00000 -0.00091 D111 -0.00149 0.00000 0.00000 0.00002 0.00002 -0.00147 D112 3.13996 0.00000 0.00001 0.00001 0.00002 3.13999 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00061 0.00000 0.00000 -0.00001 0.00000 0.00061 D115 0.00086 0.00000 -0.00001 0.00001 0.00000 0.00086 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D117 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00003 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00001 0.00000 0.00069 D121 3.13856 0.00000 -0.00003 0.00002 -0.00001 3.13856 D122 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D123 -0.00357 0.00000 -0.00002 0.00001 -0.00001 -0.00358 D124 3.14015 0.00000 0.00001 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002517 0.000006 NO RMS Displacement 0.000388 0.000004 NO Predicted change in Energy=-8.474819D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977692 7.979864 6.708680 2 9 0 -1.990223 10.824775 2.785806 3 9 0 2.388245 9.337508 -0.083579 4 8 0 1.104509 8.426391 4.470124 5 7 0 1.121022 11.246655 5.075872 6 7 0 2.165860 10.971717 5.905007 7 7 0 2.660887 12.731508 4.558678 8 7 0 -0.490516 7.369394 6.505132 9 7 0 3.757207 4.163889 12.008523 10 6 0 3.057072 11.887078 5.553461 11 6 0 1.439019 12.295030 4.285758 12 6 0 -0.094986 10.449102 5.110070 13 6 0 -0.041707 9.199389 4.173095 14 6 0 -1.346592 8.339434 4.380240 15 6 0 -1.372172 7.107095 3.452000 16 6 0 -1.471359 7.889839 5.817313 17 6 0 -2.190773 7.269017 8.071261 18 6 0 -0.870360 7.016650 7.790972 19 6 0 2.974067 4.648688 11.296297 20 6 0 0.117880 6.414548 8.703428 21 6 0 -0.127159 6.323703 10.085799 22 6 0 0.802010 5.743974 10.938099 23 6 0 2.010585 5.244615 10.420613 24 6 0 2.270550 5.335994 9.042657 25 6 0 1.331626 5.915132 8.198779 26 6 0 0.080617 9.646731 2.713041 27 6 0 1.194102 9.282542 1.947307 28 6 0 1.298479 9.706499 0.628627 29 6 0 0.330636 10.491474 0.015690 30 6 0 -0.784766 10.862400 0.765946 31 6 0 -0.886529 10.438503 2.083783 32 1 0 4.022940 11.951813 6.035952 33 1 0 0.761350 12.703081 3.549703 34 1 0 0.928701 7.982342 5.324228 35 1 0 -2.204603 8.973420 4.145071 36 1 0 -2.741462 7.063758 8.977121 37 1 0 -1.044190 6.722906 10.504895 38 1 0 0.602644 5.682324 12.002094 39 1 0 3.201622 4.951375 8.641260 40 1 0 1.530863 5.977078 7.135750 41 1 0 1.970683 8.670439 2.385847 42 1 0 0.447984 10.801698 -1.016068 43 1 0 -1.573861 11.473579 0.343084 44 1 0 -0.934901 11.089583 4.839433 45 1 0 -0.223354 10.125180 6.143009 46 1 0 -0.493213 6.482188 3.624678 47 1 0 -2.267585 6.509734 3.641863 48 1 0 -1.382523 7.413375 2.403559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945457 0.000000 3 F 8.761921 5.442088 0.000000 4 O 4.677060 4.262222 4.818124 0.000000 5 N 5.489757 3.886158 5.645408 2.884630 0.000000 6 N 6.004432 5.198465 6.211542 3.108704 1.361890 7 N 7.680768 5.330247 5.757093 4.578667 2.200787 8 N 2.569076 5.293597 7.454653 2.793315 4.435424 9 N 9.381305 12.745935 13.223438 9.057217 10.255569 10 C 7.281430 5.853511 6.222849 4.118552 2.094403 11 C 6.633140 4.021343 5.360883 3.887448 1.350738 12 C 4.118578 3.022458 5.863111 2.437145 1.454625 13 C 4.066502 2.891914 4.903368 1.414059 2.521555 14 C 2.865556 3.022151 5.905154 2.454290 3.876204 15 C 3.734352 3.827132 5.622793 2.985141 5.097934 16 C 1.752621 4.251247 7.198112 2.955994 4.305622 17 C 1.726608 6.373356 9.578490 5.016631 5.980129 18 C 2.557340 6.388082 8.832522 4.112847 5.406506 19 C 8.219879 11.628270 12.321923 8.022650 9.255302 20 C 4.001475 7.675445 9.534660 4.789761 6.124926 21 C 4.719464 8.776135 10.900758 6.121610 7.133917 22 C 6.096995 10.003548 11.700727 7.008678 8.046550 23 C 6.792860 10.268151 11.279736 6.808303 8.085918 24 C 6.323096 9.350352 9.965648 5.640768 7.210597 25 C 5.005371 8.027425 9.023666 4.501208 6.182397 26 C 5.300644 2.383581 3.638935 2.371693 3.037296 27 C 6.463088 3.636136 2.356586 2.665638 3.694725 28 C 7.631117 4.088951 1.353138 4.053813 4.709730 29 C 7.877139 3.629190 2.361197 4.970456 5.176914 30 C 6.959456 2.352526 3.621462 4.819174 4.728122 31 C 5.639817 1.363885 4.078455 3.702357 3.692691 32 H 8.076992 6.927611 6.852406 4.837112 3.136899 33 H 6.802084 3.418000 5.212927 4.388053 2.140031 34 H 4.144468 4.800326 5.762909 0.978561 3.279391 35 H 2.856030 2.306746 6.253662 3.369736 4.134460 36 H 2.457820 7.282993 10.657397 6.079579 6.901822 37 H 4.441804 8.792306 11.433877 6.628516 7.390990 38 H 6.791004 10.867737 12.751950 8.031957 8.899609 39 H 7.147765 9.784602 9.799111 5.819966 7.528044 40 H 4.951829 7.404068 8.009139 3.645061 5.672699 41 H 6.606829 4.526578 2.591796 2.270248 3.820346 42 H 8.908969 4.516595 2.603460 6.014267 6.145136 43 H 7.395782 2.561483 4.521407 5.787182 5.450978 44 H 4.163824 2.324050 6.192666 3.374637 2.075426 45 H 3.536770 3.857728 6.797887 2.729038 2.050325 46 H 4.233998 4.669347 5.496073 2.654698 5.235633 47 H 3.474320 4.407872 6.599392 3.966183 5.998121 48 H 4.625964 3.486124 4.909871 3.388542 5.301228 6 7 8 9 10 6 N 0.000000 7 N 2.270356 0.000000 8 N 4.515885 6.517077 0.000000 9 N 9.280723 11.406411 7.655437 0.000000 10 C 1.325039 1.363678 5.822416 10.089879 0.000000 11 C 2.213916 1.325881 5.736778 11.451225 2.095613 12 C 2.452851 3.620532 3.404004 10.096135 3.492828 13 C 3.318737 4.464140 2.998118 10.058923 4.327991 14 C 4.646628 5.948281 2.487773 10.083385 5.775334 15 C 5.785345 7.008875 3.188689 10.401302 6.847085 16 C 4.768126 6.488558 1.306144 8.919175 6.046009 17 C 6.114155 8.106519 2.313808 7.779609 7.430053 18 C 5.330859 7.455001 1.386396 6.880433 6.644716 19 C 8.348646 10.527372 6.508520 1.164304 9.240202 20 C 5.726533 7.971814 2.472728 5.406831 6.964893 21 C 6.658903 8.909670 3.747889 4.842516 7.850640 22 C 7.383861 9.642513 4.895284 3.517906 8.474512 23 C 7.294827 9.530936 5.108932 2.596173 8.301001 24 C 6.451138 8.657485 4.265821 3.518571 7.463900 25 C 5.614836 7.840934 2.881583 4.844011 6.755665 26 C 4.036394 4.424932 4.460092 11.401091 4.684701 27 C 4.411464 4.567941 5.222245 11.575758 4.822718 28 C 5.494844 5.143164 6.572357 12.894491 5.665824 29 C 6.187304 5.575532 7.248071 13.985984 6.328354 30 C 5.926896 5.454439 6.725023 13.852621 6.223341 31 C 4.919670 4.895625 5.396720 12.626778 5.448763 32 H 2.103920 2.155331 6.449030 9.818044 1.081614 33 H 3.243105 2.151065 6.224945 12.387275 3.154560 34 H 3.286979 5.112838 1.945358 8.201270 4.453029 35 H 5.117764 6.161760 3.328795 10.977642 6.177231 36 H 6.985115 8.990628 3.357216 7.735072 8.283046 37 H 7.036746 9.229756 4.089328 5.644721 8.246558 38 H 8.221666 10.456185 5.853015 3.500994 9.279443 39 H 6.693609 8.802860 4.903238 3.502465 7.593377 40 H 5.183085 7.317143 2.534205 5.655810 6.305637 41 H 4.209330 4.657237 4.971793 10.774811 4.643358 42 H 7.133112 6.300706 8.320453 14.988376 7.151510 43 H 6.721039 6.106284 7.482567 14.762599 6.983162 44 H 3.280863 3.962882 4.100224 11.017122 4.133000 45 H 2.545901 4.197844 2.792287 9.262079 3.770019 46 H 5.694422 7.062202 3.013994 9.681396 6.748152 47 H 6.684800 7.990047 3.477830 10.573652 7.805255 48 H 6.124782 7.019704 4.197680 11.367995 7.045985 11 12 13 14 15 11 C 0.000000 12 C 2.537738 0.000000 13 C 3.433399 1.562863 0.000000 14 C 4.838935 2.559271 1.576439 0.000000 15 C 5.959246 3.943273 2.582211 1.543030 0.000000 16 C 5.497424 2.990723 2.542102 1.510921 2.493437 17 C 7.264037 4.824305 4.851857 3.934726 4.694028 18 C 6.743964 4.423818 4.305816 3.689126 4.368830 19 C 10.486685 9.018497 8.974618 8.951064 9.298739 20 C 7.472703 5.406955 5.320219 4.953769 5.502488 21 C 8.470545 6.463577 6.575480 6.172811 6.794928 22 C 9.358192 7.543789 7.643103 7.372816 7.913712 23 C 9.363306 7.728000 7.673566 7.571965 7.967022 24 C 8.470402 6.870580 6.632118 6.621367 6.903743 25 C 7.485076 5.668530 5.373874 5.256552 5.591352 26 C 3.366330 2.533847 1.531939 2.554507 3.017683 27 C 3.821441 3.609110 2.547208 3.641942 3.685435 28 C 4.482728 4.751477 3.823155 4.789558 4.675544 29 C 4.766005 5.112304 4.369455 5.147200 5.114861 30 C 4.403035 4.417920 3.863471 4.443437 4.654272 31 C 3.701832 3.128108 2.571838 3.145069 3.634026 32 H 3.139686 4.480259 5.250469 6.680011 7.697749 33 H 1.080517 2.872016 3.648201 4.916770 5.989701 34 H 4.465212 2.679310 1.935976 2.489094 3.092784 35 H 4.932430 2.749425 2.174849 1.092439 2.157882 36 H 8.176277 5.780871 5.910014 4.970344 5.692433 37 H 8.711634 6.624927 6.872382 6.341610 7.070962 38 H 10.196531 8.408856 8.606867 8.303759 8.890105 39 H 8.718168 7.318602 6.966298 7.093765 7.245354 40 H 6.931624 5.171631 4.651192 4.631772 4.824372 41 H 4.126740 3.853831 2.742947 3.884776 3.841277 42 H 5.596565 6.160251 5.452944 6.197046 6.076733 43 H 5.029602 5.095172 4.710459 5.115969 5.363974 44 H 2.719403 1.090375 2.194227 2.818451 4.239856 45 H 3.304711 1.090122 2.184180 2.749165 4.203587 46 H 6.161142 4.254571 2.808523 2.179103 1.092198 47 H 6.900953 4.732275 3.531428 2.177436 1.093002 48 H 5.944268 4.265980 2.849367 2.183150 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.446070 0.000000 18 C 2.240310 1.373223 0.000000 19 C 7.764414 6.628918 5.716132 0.000000 20 C 3.609962 2.541580 1.473676 4.242527 0.000000 21 C 4.741268 3.034878 2.509731 3.726739 1.406856 22 C 5.999616 4.416024 3.784301 2.458818 2.431349 23 C 6.349135 5.221979 4.284269 1.431869 2.810658 24 C 5.561191 4.958184 3.775796 2.458906 2.431531 25 C 4.174634 3.775786 2.495674 3.727748 1.406153 26 C 3.889962 6.286753 5.797161 10.345278 6.806845 27 C 4.901148 7.281104 6.598840 10.585106 7.418141 28 C 6.155869 8.573739 7.952253 11.924270 8.799612 29 C 6.608670 9.035151 8.600686 12.976053 9.599135 30 C 5.901173 8.261773 8.009252 12.791690 9.143401 31 C 4.558175 6.899028 6.654423 11.545413 7.811578 32 H 6.836283 8.042468 7.168007 9.061291 7.281911 33 H 5.770125 7.660846 7.279171 11.392061 8.156015 34 H 2.451933 4.217362 3.202188 7.138793 3.812401 35 H 2.123249 4.280204 4.347614 9.831681 5.720172 36 H 3.504277 1.079802 2.215895 6.624078 2.944863 37 H 4.849498 2.745080 2.735303 4.590761 2.165819 38 H 6.886662 5.076634 4.656577 2.681455 3.413552 39 H 6.200484 5.896973 4.644286 2.681906 3.413826 40 H 3.796085 4.049057 2.697387 4.599740 2.155346 41 H 4.922596 7.183706 6.326288 9.827378 6.959436 42 H 7.671890 10.100615 9.676186 13.994104 10.668864 43 H 6.543767 8.819504 8.708052 13.683408 9.917214 44 H 3.388569 5.159326 5.030361 9.922512 6.155872 45 H 2.580764 3.968194 3.577340 8.171404 4.521170 46 H 2.783145 4.824200 4.217332 8.616118 5.115830 47 H 2.696525 4.494661 4.407302 9.461964 5.596333 48 H 3.447989 5.726863 5.426225 10.281253 6.552650 21 22 23 24 25 21 C 0.000000 22 C 1.387753 0.000000 23 C 2.417950 1.406345 0.000000 24 C 2.795125 2.432233 1.405238 0.000000 25 C 2.419881 2.795293 2.418083 1.388924 0.000000 26 C 8.089700 9.132552 9.083506 7.965068 6.751532 27 C 8.759880 9.670033 9.421699 8.190114 7.102060 28 C 10.144646 11.055917 10.784178 9.531114 8.466567 29 C 10.908115 11.918891 11.773452 10.574893 9.429095 30 C 10.387101 11.497341 11.514604 10.410575 9.176142 31 C 9.029976 10.163104 10.240726 9.188507 7.923021 32 H 8.080854 8.540650 8.262042 7.475306 6.954316 33 H 9.176407 10.149838 10.217569 9.312582 8.247143 34 H 5.151551 6.044989 5.885470 4.757145 3.563530 35 H 6.828544 8.100263 8.429366 7.565990 6.187938 36 H 2.934523 4.259514 5.289131 5.301861 4.302930 37 H 1.084413 2.134111 3.394716 3.879326 3.408104 38 H 2.148526 1.084266 2.162168 3.414692 3.879538 39 H 3.879531 3.414941 2.161170 1.084411 2.149768 40 H 3.401760 3.878585 3.399553 2.143460 1.083312 41 H 8.318495 9.114330 8.734719 7.451279 6.464541 42 H 11.984768 12.984915 12.810955 11.591963 10.467700 43 H 11.114615 12.277112 12.377594 11.319541 10.052369 44 H 7.133751 8.293740 8.601692 7.813181 6.572464 45 H 5.477780 6.575654 6.863549 6.128933 4.936462 46 H 6.473422 7.463825 7.347470 6.189236 4.957216 47 H 6.792668 7.952601 8.115092 7.151288 5.837239 48 H 7.860034 8.966463 8.971614 7.857358 6.572360 26 27 28 29 30 26 C 0.000000 27 C 1.399582 0.000000 28 C 2.414858 1.389083 0.000000 29 C 2.837569 2.436849 1.388740 0.000000 30 C 2.453144 2.794187 2.386393 1.394486 0.000000 31 C 1.399371 2.384092 2.725356 2.400271 1.388070 32 H 5.647748 5.643079 6.457808 7.211744 7.216219 33 H 3.241091 3.801977 4.219087 4.191177 3.678026 34 H 3.210567 3.628299 5.015787 5.902034 5.657618 35 H 2.779620 4.059177 5.017406 5.077766 4.123430 36 H 7.339930 8.356431 9.643783 10.074436 9.256443 37 H 8.398032 9.208366 10.579726 11.230123 10.585360 38 H 10.113137 10.696267 12.084449 12.918041 12.450265 39 H 8.181127 8.221810 9.509756 10.645925 10.623186 40 H 5.927050 6.161123 7.503681 8.515607 8.354814 41 H 2.152336 1.081696 2.147813 3.409335 3.875729 42 H 3.921117 3.412641 2.151238 1.083759 2.167701 43 H 3.419264 3.877601 3.384441 2.167677 1.083984 44 H 2.763085 4.020253 4.963043 5.022729 4.082578 45 H 3.476491 4.508118 5.735824 6.163206 5.456325 46 H 3.342858 3.674587 4.752122 5.456913 5.238665 47 H 4.027097 4.747974 5.658243 5.979476 5.423592 48 H 2.687831 3.215734 3.949249 4.255763 3.864565 31 32 33 34 35 31 C 0.000000 32 H 6.481715 0.000000 33 H 3.161129 4.169389 0.000000 34 H 4.452894 5.083066 5.046020 0.000000 35 H 2.851788 7.157412 4.802261 3.491452 0.000000 36 H 7.896061 8.848768 8.574877 5.259041 5.223383 37 H 9.205740 8.543344 9.348645 5.684873 6.845343 38 H 11.100079 9.305900 10.989046 7.070381 8.969099 39 H 9.477450 7.514541 9.589986 5.035438 8.100607 40 H 7.160339 6.566389 7.661005 2.768627 5.645877 41 H 3.373567 5.320003 4.367979 3.192693 4.540890 42 H 3.394394 7.989622 4.955776 6.955516 6.084092 43 H 2.138654 7.997602 4.152985 6.577488 4.593881 44 H 2.831934 5.172552 2.672835 3.655541 2.563674 45 H 4.124959 4.623750 3.786878 2.566979 3.040338 46 H 4.263975 7.491774 6.346578 2.675962 3.066904 47 H 4.446364 8.655553 6.894960 3.900663 2.515339 48 H 3.082152 7.937929 5.821582 3.767730 2.478390 36 37 38 39 40 36 H 0.000000 37 H 2.308897 0.000000 38 H 4.716128 2.456924 0.000000 39 H 6.316266 4.963706 4.310937 0.000000 40 H 4.777476 4.305612 4.962839 2.471855 0.000000 41 H 8.260183 8.877009 10.162311 7.380843 5.478066 42 H 11.135914 12.312421 13.989440 11.622082 9.534239 43 H 9.765060 11.229953 13.198800 11.584650 9.273141 44 H 6.049081 7.153829 9.105284 8.321197 6.122971 45 H 4.872921 5.592432 7.399332 6.688795 4.611894 46 H 5.834508 6.906439 8.486564 6.415707 4.084072 47 H 5.384838 6.974478 8.877853 7.571967 5.188369 48 H 6.721656 8.137743 9.953356 8.123100 5.739721 41 42 43 44 45 41 H 0.000000 42 H 4.293472 0.000000 43 H 4.959261 2.527167 0.000000 44 H 4.507189 6.023465 4.557727 0.000000 45 H 4.587628 7.222240 6.105831 1.770786 0.000000 46 H 3.520501 6.409410 6.070473 4.785269 4.436914 47 H 4.920279 6.891414 6.000246 4.917848 4.848305 48 H 3.581133 5.150275 4.557129 4.432646 4.762462 46 47 48 46 H 0.000000 47 H 1.774669 0.000000 48 H 1.774574 1.770113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268740 0.0712232 0.0648102 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0408050896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= -0.000692 -0.000025 0.000109 Rot= 1.000000 0.000003 -0.000009 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3689. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2765 2748. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3689. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2734 2669. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399387 A.U. after 6 cycles NFock= 6 Conv=0.48D-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 0.000006128 0.000001650 0.000001802 2 9 0.000000358 0.000002428 0.000003306 3 9 -0.000004608 0.000000229 0.000001475 4 8 0.000002614 0.000004011 0.000005123 5 7 0.000005264 -0.000003308 0.000004260 6 7 -0.000001548 -0.000008191 -0.000003647 7 7 0.000006760 -0.000008542 -0.000005311 8 7 0.000008338 -0.000005683 -0.000000408 9 7 0.000004194 -0.000005952 0.000001048 10 6 0.000000378 0.000011234 0.000003000 11 6 -0.000000009 0.000003234 -0.000003616 12 6 0.000000963 0.000008344 -0.000001336 13 6 0.000001172 -0.000003510 0.000002619 14 6 0.000000656 0.000002485 -0.000001714 15 6 -0.000001026 -0.000001929 -0.000002110 16 6 -0.000019862 0.000007101 0.000000368 17 6 0.000002680 0.000000593 0.000004908 18 6 -0.000003953 0.000001902 0.000001852 19 6 -0.000007406 0.000001701 -0.000007084 20 6 -0.000001032 0.000000387 -0.000001515 21 6 -0.000001124 -0.000001059 0.000003955 22 6 -0.000003862 0.000000428 0.000003786 23 6 0.000004024 -0.000003902 -0.000001909 24 6 0.000001967 -0.000003031 -0.000002794 25 6 0.000002468 -0.000000122 -0.000003089 26 6 0.000000776 -0.000000247 -0.000002077 27 6 -0.000004314 0.000000750 0.000002840 28 6 0.000004015 -0.000000646 -0.000007655 29 6 -0.000002778 0.000000968 0.000002861 30 6 -0.000003320 0.000002896 0.000001403 31 6 0.000000427 0.000000722 -0.000003745 32 1 0.000001072 -0.000004626 -0.000000710 33 1 0.000003880 -0.000000632 0.000002488 34 1 -0.000002546 -0.000001278 -0.000005454 35 1 0.000001583 -0.000001816 0.000001416 36 1 0.000000341 0.000002654 -0.000000456 37 1 0.000003156 -0.000001827 -0.000000146 38 1 0.000000703 -0.000000743 -0.000002121 39 1 -0.000002086 -0.000001884 -0.000002225 40 1 -0.000000915 -0.000002206 0.000001146 41 1 -0.000001600 -0.000001236 -0.000000334 42 1 -0.000000820 0.000000418 0.000000675 43 1 0.000001271 0.000001211 0.000001917 44 1 0.000001507 -0.000000917 0.000006501 45 1 0.000002204 -0.000000982 -0.000002399 46 1 -0.000003985 0.000001952 -0.000000411 47 1 -0.000000070 0.000005396 0.000000976 48 1 -0.000002034 0.000001575 0.000002544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019862 RMS 0.000003731 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 0.000009059 RMS 0.000001818 Search for a local minimum. Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -8.13D-09 DEPred=-8.47D-09 R= 9.59D-01 Trust test= 9.59D-01 RLast= 1.52D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00097 0.00231 0.00255 0.00411 0.00663 Eigenvalues --- 0.00905 0.00914 0.01221 0.01513 0.01576 Eigenvalues --- 0.01737 0.01809 0.01913 0.02009 0.02021 Eigenvalues --- 0.02082 0.02090 0.02115 0.02129 0.02130 Eigenvalues --- 0.02140 0.02161 0.02163 0.02166 0.02188 Eigenvalues --- 0.02190 0.02196 0.02216 0.02229 0.02235 Eigenvalues --- 0.02291 0.02436 0.02448 0.03020 0.04335 Eigenvalues --- 0.04489 0.04714 0.05076 0.05372 0.05528 Eigenvalues --- 0.05568 0.05748 0.05946 0.06605 0.06703 Eigenvalues --- 0.07353 0.08380 0.08471 0.09718 0.12724 Eigenvalues --- 0.15608 0.15785 0.15929 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16024 0.16099 0.16394 0.17328 0.18138 Eigenvalues --- 0.18762 0.19108 0.20249 0.22001 0.22194 Eigenvalues --- 0.22465 0.22861 0.23153 0.23462 0.23717 Eigenvalues --- 0.24119 0.24293 0.24599 0.24801 0.24974 Eigenvalues --- 0.25028 0.25096 0.25169 0.25773 0.26062 Eigenvalues --- 0.26749 0.28226 0.28737 0.29019 0.29768 Eigenvalues --- 0.31319 0.32029 0.33290 0.34362 0.34466 Eigenvalues --- 0.34560 0.34803 0.34929 0.35138 0.35346 Eigenvalues --- 0.35380 0.35390 0.35432 0.35475 0.35499 Eigenvalues --- 0.35707 0.35831 0.35932 0.35980 0.36693 Eigenvalues --- 0.37685 0.38337 0.40912 0.41247 0.41875 Eigenvalues --- 0.42421 0.42873 0.44797 0.45207 0.45898 Eigenvalues --- 0.45980 0.46164 0.46365 0.46680 0.47116 Eigenvalues --- 0.47424 0.48132 0.48736 0.49765 0.50953 Eigenvalues --- 0.51584 0.52324 0.53033 0.54256 0.58572 Eigenvalues --- 0.62511 0.65064 1.26753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.01008440D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.16344 0.05506 -0.24789 -0.01917 0.04856 Iteration 1 RMS(Cart)= 0.00046508 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31197 0.00000 0.00000 -0.00001 0.00000 3.31197 R2 3.26282 0.00000 0.00000 0.00000 0.00000 3.26282 R3 2.57737 0.00000 0.00000 0.00000 0.00000 2.57737 R4 2.55706 0.00000 0.00000 0.00000 0.00000 2.55706 R5 2.67218 0.00000 0.00000 0.00000 0.00000 2.67218 R6 1.84921 0.00000 0.00001 0.00000 0.00001 1.84922 R7 2.57360 0.00000 0.00000 0.00000 0.00000 2.57360 R8 2.55252 0.00000 0.00000 0.00000 0.00000 2.55253 R9 2.74884 0.00000 -0.00001 0.00000 -0.00001 2.74883 R10 2.50396 0.00000 0.00000 0.00001 0.00001 2.50397 R11 2.57698 0.00000 -0.00001 -0.00001 -0.00002 2.57696 R12 2.50555 0.00000 -0.00001 0.00001 0.00000 2.50555 R13 2.46825 0.00001 -0.00001 0.00000 -0.00001 2.46825 R14 2.61991 0.00000 0.00000 0.00001 0.00001 2.61992 R15 2.20022 0.00001 0.00000 0.00000 0.00000 2.20022 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.95338 0.00000 -0.00001 0.00000 -0.00001 2.95338 R19 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 -0.00003 -0.00003 2.97901 R22 2.89495 0.00000 0.00001 0.00000 0.00001 2.89496 R23 2.91590 0.00000 0.00001 0.00000 0.00001 2.91592 R24 2.85523 0.00000 0.00000 0.00002 0.00001 2.85524 R25 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06547 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59502 0.00000 0.00000 0.00000 0.00000 2.59502 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70584 0.00000 0.00000 -0.00001 0.00000 2.70584 R33 2.65857 0.00000 0.00000 0.00001 0.00001 2.65858 R34 2.65724 0.00000 0.00000 0.00000 0.00001 2.65725 R35 2.62247 0.00000 -0.00001 -0.00001 -0.00001 2.62246 R36 2.04924 0.00000 0.00000 -0.00001 -0.00001 2.04924 R37 2.65761 0.00000 0.00000 0.00001 0.00001 2.65761 R38 2.04897 0.00000 0.00000 0.00000 0.00000 2.04897 R39 2.65552 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62469 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04716 0.00000 0.00000 0.00000 -0.00001 2.04716 R43 2.64483 0.00000 0.00000 0.00000 -0.00001 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62499 0.00000 0.00000 0.00001 0.00001 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62434 0.00000 0.00000 0.00000 -0.00001 2.62433 R48 2.63520 0.00000 0.00000 0.00001 0.00001 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 0.00000 0.00000 -0.00001 -0.00001 2.62306 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55930 0.00000 -0.00001 0.00001 0.00000 1.55930 A2 1.86060 0.00000 0.00001 -0.00005 -0.00004 1.86057 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11337 0.00000 0.00002 0.00001 0.00003 2.11340 A5 2.26024 0.00000 -0.00002 -0.00001 -0.00003 2.26021 A6 1.78751 0.00000 0.00000 0.00000 0.00000 1.78752 A7 1.78651 0.00000 0.00001 0.00000 0.00001 1.78652 A8 1.96497 0.00000 0.00000 0.00001 0.00001 1.96498 A9 2.01076 0.00000 0.00000 0.00000 0.00000 2.01076 A10 2.12188 0.00000 0.00000 -0.00001 -0.00001 2.12187 A11 2.15051 0.00000 0.00000 0.00001 0.00002 2.15053 A12 1.93056 0.00000 0.00000 0.00000 -0.00001 1.93056 A13 2.14591 0.00000 0.00001 0.00002 0.00003 2.14594 A14 2.20666 0.00000 -0.00001 -0.00001 -0.00002 2.20663 A15 1.97777 0.00000 0.00001 0.00000 0.00001 1.97778 A16 1.89235 0.00000 -0.00001 0.00002 0.00001 1.89236 A17 1.85838 0.00000 0.00002 -0.00001 0.00001 1.85839 A18 1.92533 0.00000 -0.00001 0.00002 0.00002 1.92535 A19 1.91186 0.00000 -0.00001 -0.00003 -0.00003 1.91182 A20 1.89549 0.00000 0.00000 -0.00001 -0.00001 1.89548 A21 1.91646 0.00000 0.00000 -0.00001 -0.00001 1.91645 A22 1.92320 0.00000 0.00000 0.00001 0.00001 1.92321 A23 1.87036 0.00000 0.00000 0.00001 0.00002 1.87037 A24 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A25 1.91837 0.00000 0.00000 0.00002 0.00001 1.91838 A26 1.92903 0.00000 0.00000 -0.00002 -0.00003 1.92900 A27 1.95017 0.00000 0.00000 0.00000 0.00000 1.95018 A28 1.93441 0.00000 0.00000 0.00003 0.00003 1.93443 A29 1.88100 0.00000 0.00001 -0.00002 -0.00001 1.88099 A30 1.91044 0.00000 -0.00001 -0.00001 -0.00003 1.91041 A31 1.89755 0.00000 0.00000 -0.00001 0.00000 1.89754 A32 1.88870 0.00000 0.00000 0.00001 0.00001 1.88871 A33 1.92677 0.00000 -0.00001 0.00000 -0.00002 1.92675 A34 1.92364 0.00000 0.00001 -0.00001 0.00000 1.92364 A35 1.93224 0.00000 0.00001 0.00000 0.00002 1.93226 A36 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A37 1.89632 0.00000 -0.00001 0.00000 -0.00001 1.89632 A38 1.88832 0.00000 0.00000 0.00001 0.00001 1.88833 A39 1.98020 0.00000 0.00000 -0.00001 -0.00001 1.98019 A40 2.14055 0.00001 0.00001 0.00002 0.00003 2.14058 A41 2.16207 -0.00001 -0.00002 -0.00001 -0.00003 2.16205 A42 1.93138 0.00000 0.00001 0.00000 0.00000 1.93138 A43 2.10351 0.00000 0.00000 -0.00001 -0.00002 2.10349 A44 2.24808 0.00000 0.00000 0.00002 0.00002 2.24809 A45 1.98886 0.00000 -0.00001 -0.00001 -0.00001 1.98885 A46 2.08804 0.00000 0.00000 0.00000 -0.00001 2.08803 A47 2.20621 0.00000 0.00001 0.00001 0.00002 2.20623 A48 2.11528 0.00000 0.00000 0.00000 0.00001 2.11528 A49 2.09640 0.00000 0.00000 0.00001 0.00001 2.09641 A50 2.07151 0.00000 -0.00001 -0.00001 -0.00001 2.07149 A51 2.11043 0.00000 0.00000 0.00001 0.00001 2.11044 A52 2.09817 0.00000 0.00001 0.00001 0.00002 2.09819 A53 2.07445 0.00000 -0.00001 -0.00001 -0.00003 2.07443 A54 2.09178 0.00000 0.00000 0.00000 0.00000 2.09179 A55 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A56 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09702 0.00000 0.00000 0.00000 0.00001 2.09703 A59 2.09060 0.00000 -0.00001 0.00000 -0.00001 2.09059 A60 2.09190 0.00000 0.00001 0.00000 0.00001 2.09191 A61 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A62 2.09834 0.00000 0.00000 -0.00001 -0.00001 2.09833 A63 2.11011 0.00000 0.00000 0.00000 0.00000 2.11012 A64 2.08358 0.00000 0.00001 0.00001 0.00001 2.08360 A65 2.08946 0.00000 -0.00001 -0.00001 -0.00002 2.08944 A66 2.10480 0.00000 0.00001 0.00001 0.00002 2.10482 A67 2.13958 0.00000 -0.00001 -0.00002 -0.00002 2.13956 A68 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 A69 2.09411 0.00000 0.00000 0.00000 -0.00001 2.09410 A70 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A71 2.09860 0.00000 0.00001 0.00001 0.00001 2.09861 A72 2.06798 0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07500 0.00000 0.00000 0.00000 0.00000 2.07499 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 A76 2.10194 0.00000 0.00000 0.00000 0.00000 2.10194 A77 2.12077 0.00000 0.00000 0.00000 0.00000 2.12078 A78 2.08083 0.00000 0.00000 0.00000 0.00000 2.08082 A79 2.12042 0.00000 0.00001 0.00000 0.00001 2.12042 A80 2.08194 0.00000 0.00000 0.00000 0.00000 2.08194 A81 2.08067 0.00000 0.00000 -0.00001 -0.00001 2.08066 A82 2.05050 0.00000 0.00000 0.00001 0.00001 2.05051 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15202 A84 3.14135 0.00000 -0.00001 0.00001 -0.00001 3.14135 A85 3.14193 0.00000 0.00001 -0.00001 0.00000 3.14192 D1 0.00102 0.00000 -0.00001 0.00000 -0.00001 0.00101 D2 3.11446 0.00000 0.00000 -0.00003 -0.00002 3.11443 D3 0.00600 0.00000 -0.00001 0.00000 -0.00001 0.00599 D4 -3.11460 0.00000 -0.00003 -0.00004 -0.00007 -3.11467 D5 1.27437 0.00000 -0.00003 0.00017 0.00015 1.27451 D6 -0.82610 0.00000 -0.00003 0.00018 0.00015 -0.82595 D7 -2.92579 0.00000 -0.00002 0.00019 0.00017 -2.92562 D8 0.00005 0.00000 -0.00001 0.00005 0.00005 0.00010 D9 3.12527 0.00000 0.00002 0.00004 0.00006 3.12533 D10 -0.00072 0.00000 0.00001 -0.00001 0.00000 -0.00072 D11 -3.13162 0.00000 -0.00001 -0.00001 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1.34553 D67 0.30061 0.00000 -0.00005 -0.00015 -0.00020 0.30041 D68 -2.87210 0.00000 -0.00004 -0.00018 -0.00022 -2.87232 D69 -0.01167 0.00000 0.00002 0.00001 0.00003 -0.01164 D70 -3.14003 0.00000 0.00001 0.00002 0.00003 -3.14000 D71 3.10673 0.00000 0.00004 0.00005 0.00009 3.10681 D72 -0.02163 0.00000 0.00003 0.00006 0.00009 -0.02154 D73 2.88601 0.00000 0.00032 0.00051 0.00083 2.88684 D74 -0.25747 0.00000 0.00031 0.00050 0.00081 -0.25665 D75 -0.26950 0.00000 0.00033 0.00050 0.00083 -0.26867 D76 2.87021 0.00000 0.00032 0.00049 0.00081 2.87102 D77 3.13071 0.00000 0.00001 0.00002 0.00003 3.13074 D78 -0.02817 0.00000 0.00002 0.00005 0.00007 -0.02810 D79 -0.00903 0.00000 0.00001 0.00003 0.00005 -0.00898 D80 3.11527 0.00000 0.00003 0.00006 0.00009 3.11536 D81 -3.13371 0.00000 0.00000 -0.00002 -0.00002 -3.13373 D82 -0.00082 0.00000 0.00000 -0.00002 -0.00002 -0.00084 D83 0.00605 0.00000 -0.00001 -0.00003 -0.00004 0.00601 D84 3.13894 0.00000 -0.00001 -0.00003 -0.00003 3.13891 D85 0.00592 0.00000 -0.00001 -0.00001 -0.00002 0.00589 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11862 0.00000 -0.00002 -0.00004 -0.00007 -3.11868 D88 0.01415 0.00000 -0.00001 -0.00003 -0.00004 0.01411 D89 3.13875 0.00000 0.00001 0.00000 0.00001 3.13877 D90 0.00029 0.00000 0.00000 -0.00001 -0.00001 0.00028 D91 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00595 D92 -3.13251 0.00000 -0.00001 -0.00002 -0.00003 -3.13254 D93 3.14151 0.00000 -0.00001 0.00000 -0.00001 3.14150 D94 0.00346 0.00000 -0.00001 0.00000 -0.00001 0.00345 D95 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00320 D96 -3.14126 0.00000 0.00000 0.00001 0.00001 -3.14125 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13287 0.00000 0.00000 0.00001 0.00001 -3.13287 D99 3.13802 0.00000 0.00000 0.00001 0.00001 3.13803 D100 0.00516 0.00000 0.00000 0.00001 0.00001 0.00517 D101 -3.13024 0.00000 -0.00001 -0.00001 -0.00002 -3.13026 D102 0.01204 0.00000 -0.00003 -0.00001 -0.00004 0.01200 D103 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00006 D104 -3.14084 0.00000 -0.00002 0.00001 -0.00001 -3.14086 D105 -0.00852 0.00000 0.00001 0.00004 0.00005 -0.00847 D106 3.13090 0.00000 0.00001 0.00000 0.00001 3.13091 D107 -3.13858 0.00000 0.00000 0.00002 0.00002 -3.13856 D108 0.00084 0.00000 0.00000 -0.00002 -0.00001 0.00083 D109 3.14082 0.00000 0.00001 -0.00001 0.00000 3.14082 D110 -0.00091 0.00000 0.00000 0.00000 0.00001 -0.00090 D111 -0.00147 0.00000 0.00002 0.00000 0.00002 -0.00145 D112 3.13999 0.00000 0.00001 0.00001 0.00002 3.14001 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14088 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 0.00086 0.00000 0.00000 -0.00001 -0.00001 0.00085 D116 -3.14084 0.00000 0.00000 -0.00001 -0.00001 -3.14085 D117 0.00003 0.00000 0.00000 0.00001 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 -0.00001 0.00000 0.00069 D121 3.13856 0.00000 0.00001 -0.00003 -0.00002 3.13853 D122 -0.00090 0.00000 0.00000 0.00001 0.00001 -0.00089 D123 -0.00358 0.00000 0.00000 -0.00002 -0.00002 -0.00359 D124 3.14016 0.00000 0.00000 0.00002 0.00001 3.14017 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003044 0.000006 NO RMS Displacement 0.000465 0.000004 NO Predicted change in Energy=-6.575659D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977560 7.980411 6.708923 2 9 0 -1.990153 10.824790 2.785804 3 9 0 2.388092 9.337126 -0.083712 4 8 0 1.104587 8.426542 4.470229 5 7 0 1.121074 11.246845 5.075736 6 7 0 2.165896 10.972058 5.904940 7 7 0 2.660909 12.731673 4.558387 8 7 0 -0.490514 7.369484 6.505240 9 7 0 3.757056 4.163325 12.008373 10 6 0 3.057069 11.887443 5.553337 11 6 0 1.439062 12.295122 4.285485 12 6 0 -0.094925 10.449293 5.109986 13 6 0 -0.041637 9.199499 4.173126 14 6 0 -1.346506 8.339565 4.380348 15 6 0 -1.372074 7.107125 3.452231 16 6 0 -1.471302 7.890079 5.817461 17 6 0 -2.190686 7.269465 8.071480 18 6 0 -0.870340 7.016829 7.791118 19 6 0 2.973949 4.648242 11.296191 20 6 0 0.117854 6.414547 8.703506 21 6 0 -0.127513 6.322866 10.085768 22 6 0 0.801625 5.743005 10.938001 23 6 0 2.010505 5.244317 10.420570 24 6 0 2.270784 5.336501 9.042730 25 6 0 1.331890 5.915774 8.198912 26 6 0 0.080648 9.646690 2.713016 27 6 0 1.194078 9.282396 1.947259 28 6 0 1.298378 9.706213 0.628524 29 6 0 0.330518 10.491146 0.015565 30 6 0 -0.784835 10.862173 0.765850 31 6 0 -0.886525 10.438410 2.083731 32 1 0 4.022910 11.952278 6.035870 33 1 0 0.761433 12.703055 3.549331 34 1 0 0.928693 7.982478 5.324312 35 1 0 -2.204512 8.973524 4.145099 36 1 0 -2.741358 7.064404 8.977394 37 1 0 -1.044804 6.721478 10.504852 38 1 0 0.601992 5.680713 12.001910 39 1 0 3.202084 4.952396 8.641365 40 1 0 1.531394 5.978322 7.135971 41 1 0 1.970677 8.670337 2.385827 42 1 0 0.447815 10.801262 -1.016230 43 1 0 -1.573945 11.473327 0.342980 44 1 0 -0.934851 11.089746 4.839317 45 1 0 -0.223298 10.125428 6.142943 46 1 0 -0.493130 6.482227 3.625026 47 1 0 -2.267502 6.509802 3.642126 48 1 0 -1.382363 7.413279 2.403752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945334 0.000000 3 F 8.761894 5.442086 0.000000 4 O 4.677041 4.262193 4.818187 0.000000 5 N 5.489599 3.886084 5.645552 2.884618 0.000000 6 N 6.004289 5.198407 6.211789 3.108766 1.361888 7 N 7.680601 5.330163 5.757297 4.578653 2.200785 8 N 2.569069 5.293605 7.454682 2.793383 4.435609 9 N 9.381331 12.746030 13.223494 9.057275 10.256028 10 C 7.281280 5.853453 6.223180 4.118634 2.094408 11 C 6.632974 4.021247 5.360996 3.887405 1.350739 12 C 4.118442 3.022368 5.863172 2.437137 1.454620 13 C 4.066459 2.891876 4.903386 1.414058 2.521553 14 C 2.865588 3.022118 5.905098 2.454281 3.876183 15 C 3.734468 3.827164 5.622691 2.985135 5.097925 16 C 1.752620 4.251197 7.198105 2.956016 4.305630 17 C 1.726609 6.373298 9.578497 5.016639 5.980117 18 C 2.557345 6.388092 8.832560 4.112898 5.406669 19 C 8.219905 11.628359 12.321974 8.022707 9.255743 20 C 4.001485 7.675489 9.534708 4.789823 6.125216 21 C 4.719461 8.776458 10.901026 6.121912 7.134772 22 C 6.096993 10.003843 11.700973 7.008940 8.047389 23 C 6.792888 10.268232 11.279788 6.808363 8.086327 24 C 6.323134 9.350188 9.965476 5.640580 7.210482 25 C 5.005413 8.027213 9.023474 4.500967 6.182152 26 C 5.300603 2.383576 3.638931 2.371710 3.037338 27 C 6.463062 3.636133 2.356589 2.665684 3.694828 28 C 7.631074 4.088949 1.353138 4.053863 4.709849 29 C 7.877068 3.629194 2.361193 4.970493 5.177005 30 C 6.959361 2.352531 3.621463 4.819194 4.728169 31 C 5.639733 1.363888 4.078450 3.702365 3.692711 32 H 8.076838 6.927559 6.852805 4.837215 3.136900 33 H 6.801946 3.417905 5.212917 4.387980 2.140047 34 H 4.144390 4.800252 5.762954 0.978565 3.279466 35 H 2.856058 2.306690 6.253565 3.369723 4.134441 36 H 2.457809 7.282898 10.657400 6.079577 6.901749 37 H 4.441794 8.792870 11.434338 6.629012 7.392245 38 H 6.790988 10.868180 12.752324 8.032335 8.900739 39 H 7.147811 9.784269 9.798746 5.819585 7.527576 40 H 4.951908 7.403614 8.008703 3.644466 5.671884 41 H 6.606830 4.526568 2.591808 2.270303 3.820448 42 H 8.908893 4.516603 2.603451 6.014305 6.145231 43 H 7.395663 2.561487 4.521411 5.787193 5.450999 44 H 4.163659 2.323957 6.192725 3.374639 2.075429 45 H 3.536579 3.857624 6.797942 2.729004 2.050328 46 H 4.234072 4.669393 5.496056 2.654699 5.235628 47 H 3.474495 4.407872 6.599257 3.966186 5.998105 48 H 4.626099 3.486227 4.909684 3.388503 5.301220 6 7 8 9 10 6 N 0.000000 7 N 2.270350 0.000000 8 N 4.516128 6.517267 0.000000 9 N 9.281300 11.407033 7.655441 0.000000 10 C 1.325045 1.363668 5.822664 10.090563 0.000000 11 C 2.213916 1.325882 5.736940 11.451734 2.095614 12 C 2.452865 3.620517 3.404180 10.096479 3.492836 13 C 3.318787 4.464128 2.998200 10.059036 4.328049 14 C 4.646651 5.948251 2.487759 10.083356 5.775363 15 C 5.785389 7.008858 3.188549 10.401033 6.847145 16 C 4.768171 6.488564 1.306141 8.919182 6.046059 17 C 6.114155 8.106511 2.313806 7.779644 7.430054 18 C 5.331063 7.455180 1.386404 6.880444 6.644929 19 C 8.349203 10.527956 6.508523 1.164304 9.240850 20 C 5.726897 7.972153 2.472729 5.406841 6.965281 21 C 6.659882 8.910670 3.747981 4.842509 7.851689 22 C 7.384845 9.643542 4.895348 3.517905 8.475598 23 C 7.295346 9.531459 5.108937 2.596170 8.301589 24 C 6.451064 8.657373 4.265752 3.518577 7.463843 25 C 5.614613 7.840676 2.881486 4.844016 6.755453 26 C 4.036488 4.424959 4.460141 11.401181 4.684813 27 C 4.411647 4.568052 5.222286 11.575826 4.822946 28 C 5.495045 5.143319 6.572384 12.894560 5.666087 29 C 6.187457 5.575654 7.248086 13.986061 6.328557 30 C 5.926984 5.454496 6.725035 13.852713 6.223459 31 C 4.919725 4.895638 5.396746 12.626878 5.448834 32 H 2.103919 2.155332 6.449287 9.818821 1.081614 33 H 3.243110 2.151052 6.225090 12.387742 3.154554 34 H 3.287155 5.112932 1.945380 8.201356 4.453222 35 H 5.117777 6.161722 3.328813 10.977676 6.177240 36 H 6.985046 8.990553 3.357218 7.735145 8.282972 37 H 7.038126 9.231208 4.089504 5.644694 8.248034 38 H 8.222966 10.457591 5.853110 3.500990 9.280894 39 H 6.693134 8.802314 4.903124 3.502480 7.592880 40 H 5.182223 7.316249 2.534022 5.655800 6.304771 41 H 4.209535 4.657348 4.971845 10.774864 4.643612 42 H 7.133272 6.300844 8.320461 14.988447 7.151727 43 H 6.721092 6.106315 7.482566 14.762692 6.983237 44 H 3.280859 3.962870 4.100376 11.017471 4.132986 45 H 2.545913 4.197854 2.792470 9.262459 3.770032 46 H 5.694472 7.062203 3.013780 9.681006 6.748234 47 H 6.684839 7.990022 3.477666 10.573331 7.805307 48 H 6.124816 7.019674 4.197561 11.367699 7.046034 11 12 13 14 15 11 C 0.000000 12 C 2.537716 0.000000 13 C 3.433362 1.562860 0.000000 14 C 4.838886 2.559253 1.576423 0.000000 15 C 5.959204 3.943266 2.582205 1.543037 0.000000 16 C 5.497415 2.990737 2.542117 1.510929 2.493427 17 C 7.264025 4.824310 4.851867 3.934745 4.694033 18 C 6.744122 4.423974 4.305887 3.689135 4.368734 19 C 10.487166 9.018831 8.974728 8.951038 9.298480 20 C 7.472995 5.407202 5.320314 4.953760 5.502312 21 C 8.471439 6.464276 6.575844 6.172912 6.794690 22 C 9.359089 7.544449 7.643427 7.372883 7.913441 23 C 9.363742 7.728319 7.673676 7.571946 7.966784 24 C 8.470275 6.870494 6.631974 6.621252 6.903564 25 C 7.484817 5.668339 5.373675 5.256425 5.591219 26 C 3.366324 2.533863 1.531945 2.554475 3.017654 27 C 3.821497 3.609157 2.547223 3.641897 3.685360 28 C 4.482812 4.751522 3.823166 4.789501 4.675457 29 C 4.766068 5.112326 4.369458 5.147139 5.114792 30 C 4.403055 4.417914 3.863464 4.443379 4.654232 31 C 3.701817 3.128093 2.571830 3.145025 3.634008 32 H 3.139691 4.480267 5.250538 6.680050 7.697828 33 H 1.080515 2.872010 3.648143 4.916711 5.989634 34 H 4.465259 2.679348 1.935952 2.488997 3.092646 35 H 4.932378 2.749410 2.174829 1.092438 2.157885 36 H 8.176205 5.780824 5.910001 4.970360 5.692468 37 H 8.712957 6.625968 6.872968 6.341828 7.070735 38 H 10.197760 8.409736 8.607321 8.303875 8.889803 39 H 8.717659 7.318250 6.965972 7.093578 7.245198 40 H 6.930784 5.170987 4.650684 4.631548 4.824341 41 H 4.126788 3.853885 2.742964 3.884742 3.841202 42 H 5.596639 6.160273 5.452946 6.196982 6.076659 43 H 5.029602 5.095143 4.710444 5.115910 5.363946 44 H 2.719398 1.090376 2.194238 2.818441 4.239864 45 H 3.304718 1.090123 2.184153 2.749117 4.203543 46 H 6.161114 4.254560 2.808527 2.179097 1.092199 47 H 6.900903 4.732261 3.531417 2.177439 1.092998 48 H 5.944220 4.265979 2.849353 2.183168 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.446074 0.000000 18 C 2.240322 1.373223 0.000000 19 C 7.764422 6.628953 5.716143 0.000000 20 C 3.609968 2.541593 1.473676 4.242538 0.000000 21 C 4.741347 3.034813 2.509740 3.726735 1.406862 22 C 5.999672 4.415987 3.784305 2.458821 2.431354 23 C 6.349146 5.222016 4.284283 1.431867 2.810672 24 C 5.561144 4.958264 3.775803 2.458908 2.431535 25 C 4.174576 3.775879 2.495683 3.727751 1.406156 26 C 3.889963 6.286756 5.797212 10.345364 6.806916 27 C 4.901149 7.281113 6.598886 10.585171 7.418200 28 C 6.155854 8.573734 7.952288 11.924334 8.799661 29 C 6.608638 9.035124 8.600707 12.976123 9.599177 30 C 5.901131 8.261731 8.009268 12.791773 9.143446 31 C 4.558146 6.898999 6.654453 11.545506 7.811637 32 H 6.836338 8.042463 7.168224 9.062021 7.282321 33 H 5.770118 7.660858 7.279328 11.392502 8.156289 34 H 2.451879 4.217327 3.202207 7.138875 3.812456 35 H 2.123262 4.280243 4.347657 9.831716 5.720211 36 H 3.504277 1.079800 2.215902 6.624152 2.944897 37 H 4.849656 2.744929 2.735328 4.590741 2.165832 38 H 6.886745 5.076560 4.656580 2.681458 3.413557 39 H 6.200399 5.897079 4.644291 2.681912 3.413828 40 H 3.795980 4.049210 2.697413 4.599729 2.155354 41 H 4.922614 7.183734 6.326344 9.827430 6.959497 42 H 7.671853 10.100582 9.676200 13.994167 10.668899 43 H 6.543710 8.819441 8.708053 13.683492 9.917249 44 H 3.388571 5.159317 5.030502 9.922848 6.156105 45 H 2.580743 3.968173 3.577503 8.171776 4.521449 46 H 2.783099 4.824148 4.217157 8.615736 5.115549 47 H 2.696513 4.494683 4.407185 9.461655 5.596121 48 H 3.447994 5.726886 5.426146 10.280971 6.552482 21 22 23 24 25 21 C 0.000000 22 C 1.387745 0.000000 23 C 2.417950 1.406349 0.000000 24 C 2.795116 2.432227 1.405236 0.000000 25 C 2.419878 2.795289 2.418085 1.388922 0.000000 26 C 8.090032 9.132850 9.083591 7.964904 6.751326 27 C 8.760180 9.670303 9.421764 8.189938 7.101852 28 C 10.144934 11.056180 10.784239 9.530940 8.466365 29 C 10.908407 11.919161 11.773517 10.574720 9.428889 30 C 10.387408 11.497625 11.514680 10.410408 9.175936 31 C 9.030305 10.163404 10.240814 9.188348 7.922818 32 H 8.081953 8.541817 8.262693 7.475270 6.954115 33 H 9.177257 10.150683 10.217969 9.312449 8.246892 34 H 5.151830 6.045238 5.885549 4.756998 3.563308 35 H 6.828723 8.100409 8.429406 7.565910 6.187841 36 H 2.934375 4.259436 5.289203 5.302026 4.303108 37 H 1.084410 2.134086 3.394704 3.879315 3.408107 38 H 2.148520 1.084267 2.162171 3.414688 3.879535 39 H 3.879524 3.414939 2.161169 1.084412 2.149764 40 H 3.401762 3.878578 3.399544 2.143446 1.083308 41 H 8.318781 9.114584 8.734775 7.451099 6.464335 42 H 11.985049 12.985176 12.811012 11.591786 10.467494 43 H 11.114915 12.277394 12.377668 11.319373 10.052161 44 H 7.134437 8.294392 8.602009 7.813105 6.572290 45 H 5.478551 6.576373 6.863906 6.128868 4.936275 46 H 6.473041 7.463407 7.347110 6.188976 4.957016 47 H 6.792277 7.952189 8.114807 7.151167 5.837191 48 H 7.859837 8.966217 8.971362 7.857132 6.572182 26 27 28 29 30 26 C 0.000000 27 C 1.399578 0.000000 28 C 2.414853 1.389087 0.000000 29 C 2.837566 2.436853 1.388737 0.000000 30 C 2.453144 2.794194 2.386394 1.394489 0.000000 31 C 1.399373 2.384093 2.725351 2.400267 1.388065 32 H 5.647877 5.643341 6.458117 7.211985 7.216360 33 H 3.241027 3.801937 4.219062 4.191148 3.677983 34 H 3.210553 3.628319 5.015811 5.902035 5.657596 35 H 2.779564 4.059103 5.017308 5.077658 4.123324 36 H 7.339915 8.356431 9.643768 10.074391 9.256375 37 H 8.398584 9.208870 10.580218 11.230630 10.585891 38 H 10.113571 10.696667 12.084846 12.918453 12.450697 39 H 8.180775 8.221438 9.509390 10.645566 10.622840 40 H 5.926561 6.160635 7.503222 8.515155 8.354362 41 H 2.152330 1.081695 2.147822 3.409341 3.875734 42 H 3.921112 3.412642 2.151233 1.083758 2.167705 43 H 3.419262 3.877607 3.384444 2.167685 1.083984 44 H 2.763115 4.020305 4.963089 5.022754 4.082576 45 H 3.476488 4.508151 5.735857 6.163215 5.456303 46 H 3.342875 3.674577 4.752117 5.456926 5.238693 47 H 4.027049 4.747882 5.658122 5.979361 5.423504 48 H 2.687783 3.215592 3.949095 4.255663 3.864535 31 32 33 34 35 31 C 0.000000 32 H 6.481801 0.000000 33 H 3.161070 4.169386 0.000000 34 H 4.452862 5.083287 5.046027 0.000000 35 H 2.851705 7.157428 4.802205 3.491374 0.000000 36 H 7.896006 8.848683 8.574835 5.259006 5.223410 37 H 9.206298 8.544869 9.349922 5.685315 6.845662 38 H 11.100524 9.307461 10.990214 7.070726 8.969311 39 H 9.477111 7.514034 9.589490 5.035131 8.100442 40 H 7.159878 6.565518 7.660214 2.768032 5.645666 41 H 3.373565 5.320301 4.367932 3.192737 4.540833 42 H 3.394390 7.989884 4.955756 6.955520 6.083978 43 H 2.138647 7.997697 4.152939 6.577453 4.593772 44 H 2.831930 5.172533 2.672866 3.655562 2.563664 45 H 4.124928 4.623756 3.786909 2.566997 3.040308 46 H 4.264005 7.491878 6.346524 2.675800 3.066899 47 H 4.446308 8.655624 6.894886 3.900537 2.515328 48 H 3.082156 7.937995 5.821507 3.767578 2.478424 36 37 38 39 40 36 H 0.000000 37 H 2.308467 0.000000 38 H 4.715960 2.456890 0.000000 39 H 6.316486 4.963697 4.310938 0.000000 40 H 4.777742 4.305628 4.962833 2.471829 0.000000 41 H 8.260208 8.877485 10.162686 7.380461 5.477571 42 H 11.135863 12.312915 13.989844 11.621720 9.533797 43 H 9.764966 11.230481 13.199232 11.584308 9.272698 44 H 6.049011 7.154869 9.106166 8.320870 6.122389 45 H 4.872844 5.593567 7.400276 6.688469 4.611240 46 H 5.834493 6.906055 8.486100 6.415500 4.084036 47 H 5.384906 6.974009 8.877351 7.571940 5.188548 48 H 6.721708 8.137589 9.953095 8.122864 5.739598 41 42 43 44 45 41 H 0.000000 42 H 4.293477 0.000000 43 H 4.959266 2.527179 0.000000 44 H 4.507244 6.023489 4.557699 0.000000 45 H 4.587672 7.222250 6.105788 1.770779 0.000000 46 H 3.520480 6.409422 6.070508 4.785275 4.436849 47 H 4.920199 6.891288 6.000164 4.917837 4.848258 48 H 3.580977 5.150170 4.557134 4.432681 4.762430 46 47 48 46 H 0.000000 47 H 1.774669 0.000000 48 H 1.774572 1.770116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268742 0.0712203 0.0648095 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0321906230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= -0.000959 -0.000004 0.000116 Rot= 1.000000 0.000003 -0.000012 0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3701. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3685 3543. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3701. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2960 922. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399388 A.U. after 6 cycles NFock= 6 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 0.000005192 0.000002120 0.000001574 2 9 -0.000000410 0.000002300 -0.000000483 3 9 -0.000004624 0.000000259 0.000001759 4 8 -0.000000922 0.000001857 0.000010576 5 7 0.000006656 0.000001352 -0.000002468 6 7 -0.000004289 -0.000001709 0.000003691 7 7 0.000003399 0.000002596 -0.000003033 8 7 0.000010151 -0.000005496 0.000003544 9 7 0.000005770 -0.000007061 0.000002219 10 6 0.000001322 -0.000005116 -0.000001253 11 6 0.000006293 0.000001828 -0.000003928 12 6 -0.000000489 0.000002590 0.000003254 13 6 0.000002623 0.000001016 -0.000003869 14 6 -0.000009029 -0.000004707 -0.000001474 15 6 0.000002920 -0.000000247 -0.000000362 16 6 -0.000017071 0.000008320 -0.000001092 17 6 0.000000920 0.000001757 0.000001894 18 6 -0.000000632 0.000002277 -0.000003442 19 6 -0.000008628 0.000002971 -0.000007864 20 6 -0.000000776 -0.000000700 -0.000000184 21 6 -0.000001827 0.000000817 0.000000650 22 6 0.000000376 -0.000001933 0.000005518 23 6 0.000001518 -0.000003150 -0.000001630 24 6 0.000004637 -0.000004453 -0.000002271 25 6 -0.000000194 0.000000198 -0.000001687 26 6 -0.000001623 0.000000857 0.000000902 27 6 -0.000004781 0.000002513 0.000002044 28 6 0.000006654 -0.000002086 -0.000005600 29 6 -0.000005784 0.000001191 0.000003960 30 6 -0.000002393 0.000003326 -0.000001139 31 6 0.000002077 0.000001564 0.000001273 32 1 0.000001253 -0.000003712 -0.000001456 33 1 0.000001281 -0.000002264 0.000002753 34 1 0.000003295 -0.000001513 -0.000008279 35 1 0.000001123 -0.000001952 0.000002910 36 1 -0.000000037 0.000002886 -0.000000637 37 1 0.000002755 -0.000001421 -0.000000330 38 1 0.000000818 -0.000000873 -0.000002705 39 1 -0.000002909 -0.000001711 -0.000001685 40 1 -0.000001819 -0.000001424 0.000000145 41 1 -0.000000599 -0.000002602 -0.000000936 42 1 -0.000001029 0.000000656 0.000000074 43 1 0.000001630 0.000001297 0.000001104 44 1 0.000003343 -0.000001403 0.000005654 45 1 0.000003348 0.000000770 -0.000001222 46 1 -0.000005079 0.000001340 -0.000001256 47 1 -0.000001510 0.000004468 0.000001093 48 1 -0.000002904 0.000002408 0.000003692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017071 RMS 0.000003661 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 0.000010180 RMS 0.000002072 Search for a local minimum. Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -8.21D-09 DEPred=-6.58D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.79D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00081 0.00231 0.00244 0.00409 0.00519 Eigenvalues --- 0.00801 0.00913 0.01224 0.01511 0.01575 Eigenvalues --- 0.01739 0.01811 0.01905 0.02007 0.02023 Eigenvalues --- 0.02082 0.02090 0.02114 0.02129 0.02130 Eigenvalues --- 0.02142 0.02161 0.02165 0.02169 0.02188 Eigenvalues --- 0.02196 0.02214 0.02222 0.02229 0.02243 Eigenvalues --- 0.02298 0.02436 0.02452 0.03085 0.04334 Eigenvalues --- 0.04467 0.04753 0.05095 0.05411 0.05523 Eigenvalues --- 0.05627 0.05970 0.06372 0.06613 0.06712 Eigenvalues --- 0.07337 0.08380 0.08445 0.09752 0.12834 Eigenvalues --- 0.15738 0.15873 0.15929 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16009 Eigenvalues --- 0.16051 0.16079 0.16578 0.17628 0.18185 Eigenvalues --- 0.18894 0.19162 0.20922 0.21964 0.22164 Eigenvalues --- 0.22587 0.22855 0.23043 0.23602 0.23685 Eigenvalues --- 0.24094 0.24389 0.24587 0.24770 0.24968 Eigenvalues --- 0.25012 0.25177 0.25235 0.25777 0.26636 Eigenvalues --- 0.26774 0.28263 0.28835 0.29027 0.29842 Eigenvalues --- 0.31489 0.32253 0.33971 0.34437 0.34482 Eigenvalues --- 0.34565 0.34787 0.34929 0.35223 0.35344 Eigenvalues --- 0.35384 0.35397 0.35451 0.35480 0.35557 Eigenvalues --- 0.35683 0.35833 0.35918 0.36040 0.36945 Eigenvalues --- 0.38223 0.39389 0.40920 0.41191 0.41873 Eigenvalues --- 0.42423 0.43440 0.44800 0.45132 0.45867 Eigenvalues --- 0.46032 0.46228 0.46335 0.46763 0.47359 Eigenvalues --- 0.47563 0.48295 0.48919 0.49752 0.50913 Eigenvalues --- 0.51776 0.52807 0.54189 0.55517 0.58438 Eigenvalues --- 0.62611 0.66692 1.27249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.92267909D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.39662 -0.03988 -0.31704 -0.22620 0.18649 Iteration 1 RMS(Cart)= 0.00045520 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31197 -0.00001 -0.00001 -0.00001 -0.00001 3.31196 R2 3.26282 0.00000 0.00001 -0.00001 0.00000 3.26282 R3 2.57737 0.00000 0.00000 0.00000 0.00000 2.57738 R4 2.55706 0.00000 0.00000 0.00000 0.00000 2.55706 R5 2.67218 0.00000 0.00000 0.00001 0.00001 2.67219 R6 1.84922 -0.00001 0.00001 -0.00001 0.00000 1.84922 R7 2.57360 -0.00001 0.00000 -0.00001 -0.00001 2.57358 R8 2.55253 0.00000 0.00000 0.00000 0.00000 2.55253 R9 2.74883 0.00000 -0.00001 0.00000 -0.00001 2.74883 R10 2.50397 0.00000 0.00001 0.00000 0.00001 2.50398 R11 2.57696 0.00000 -0.00001 0.00000 -0.00001 2.57695 R12 2.50555 0.00000 0.00000 0.00000 0.00000 2.50556 R13 2.46825 0.00001 0.00000 0.00000 0.00000 2.46825 R14 2.61992 0.00000 0.00001 0.00000 0.00001 2.61993 R15 2.20022 0.00001 0.00000 0.00000 0.00000 2.20022 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R19 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97901 0.00001 -0.00001 0.00000 -0.00001 2.97900 R22 2.89496 0.00000 0.00001 0.00000 0.00001 2.89497 R23 2.91592 0.00000 0.00001 -0.00001 0.00001 2.91592 R24 2.85524 0.00000 0.00001 0.00000 0.00000 2.85525 R25 2.06441 0.00000 0.00000 0.00000 -0.00001 2.06440 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06547 0.00000 -0.00001 0.00000 -0.00001 2.06546 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59502 0.00000 0.00000 0.00000 0.00000 2.59502 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78485 R32 2.70584 0.00000 0.00000 0.00000 -0.00001 2.70583 R33 2.65858 0.00000 0.00001 0.00000 0.00001 2.65859 R34 2.65725 0.00000 0.00001 0.00000 0.00000 2.65725 R35 2.62246 0.00000 -0.00001 0.00000 -0.00001 2.62245 R36 2.04924 0.00000 0.00000 0.00000 -0.00001 2.04923 R37 2.65761 0.00000 0.00001 0.00000 0.00001 2.65762 R38 2.04897 0.00000 0.00000 0.00000 0.00000 2.04897 R39 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04716 0.00000 -0.00001 0.00000 -0.00001 2.04715 R43 2.64482 0.00000 -0.00001 0.00000 -0.00001 2.64481 R44 2.64443 0.00000 0.00001 0.00000 0.00001 2.64444 R45 2.62499 0.00000 0.00001 0.00000 0.00001 2.62500 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63521 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62306 0.00000 -0.00001 0.00000 -0.00001 2.62306 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55930 0.00000 0.00000 0.00000 0.00000 1.55930 A2 1.86057 0.00001 -0.00003 0.00004 0.00001 1.86058 A3 1.90943 0.00000 0.00000 0.00001 0.00001 1.90944 A4 2.11340 -0.00001 0.00002 -0.00002 0.00000 2.11340 A5 2.26021 0.00000 -0.00002 0.00001 -0.00001 2.26021 A6 1.78752 0.00000 0.00001 -0.00002 -0.00001 1.78751 A7 1.78652 0.00000 0.00001 -0.00002 0.00000 1.78652 A8 1.96498 0.00000 0.00000 0.00000 0.00000 1.96498 A9 2.01076 0.00000 -0.00001 0.00002 0.00001 2.01077 A10 2.12187 0.00000 -0.00001 -0.00001 -0.00002 2.12185 A11 2.15053 0.00000 0.00002 -0.00001 0.00001 2.15054 A12 1.93056 0.00000 -0.00001 0.00000 0.00000 1.93055 A13 2.14594 0.00000 0.00002 0.00000 0.00002 2.14595 A14 2.20663 0.00000 -0.00002 0.00000 -0.00001 2.20662 A15 1.97778 -0.00001 0.00000 -0.00002 -0.00002 1.97776 A16 1.89236 0.00000 0.00001 0.00002 0.00003 1.89239 A17 1.85839 0.00000 0.00001 -0.00002 -0.00001 1.85838 A18 1.92535 0.00000 0.00002 0.00002 0.00004 1.92538 A19 1.91182 0.00000 -0.00003 0.00000 -0.00003 1.91179 A20 1.89548 0.00000 -0.00001 0.00000 -0.00001 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0.00001 0.00007 D104 -3.14086 0.00000 -0.00001 0.00002 0.00001 -3.14085 D105 -0.00847 0.00000 0.00002 0.00000 0.00002 -0.00846 D106 3.13091 0.00000 0.00001 0.00000 0.00001 3.13092 D107 -3.13856 0.00000 0.00000 -0.00001 -0.00001 -3.13856 D108 0.00083 0.00000 0.00000 -0.00001 -0.00001 0.00082 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D111 -0.00145 0.00000 0.00001 -0.00001 0.00000 -0.00145 D112 3.14001 0.00000 0.00001 -0.00001 0.00000 3.14002 D113 -3.14088 0.00000 0.00000 -0.00001 -0.00001 -3.14088 D114 0.00061 0.00000 0.00000 0.00001 0.00000 0.00061 D115 0.00085 0.00000 0.00000 -0.00001 -0.00001 0.00084 D116 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14086 D117 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 D118 -3.14101 0.00000 0.00000 0.00001 0.00001 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D122 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D123 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D124 3.14017 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002916 0.000006 NO RMS Displacement 0.000455 0.000004 NO Predicted change in Energy=-5.675849D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977444 7.981016 6.709219 2 9 0 -1.990142 10.824772 2.785707 3 9 0 2.388109 9.336816 -0.083646 4 8 0 1.104615 8.426723 4.470396 5 7 0 1.121052 11.247043 5.075599 6 7 0 2.165792 10.972520 5.904983 7 7 0 2.660912 12.731734 4.557938 8 7 0 -0.490557 7.369527 6.505322 9 7 0 3.756992 4.162781 12.008114 10 6 0 3.056998 11.887794 5.553154 11 6 0 1.439090 12.295092 4.285063 12 6 0 -0.094933 10.449479 5.109961 13 6 0 -0.041633 9.199612 4.173200 14 6 0 -1.346485 8.339674 4.380465 15 6 0 -1.372018 7.107146 3.452457 16 6 0 -1.471304 7.890294 5.817612 17 6 0 -2.190587 7.269994 8.071745 18 6 0 -0.870332 7.017013 7.791260 19 6 0 2.973890 4.647807 11.296000 20 6 0 0.117826 6.414539 8.703561 21 6 0 -0.127821 6.322064 10.085726 22 6 0 0.801304 5.742073 10.937874 23 6 0 2.010461 5.244019 10.420463 24 6 0 2.271006 5.336961 9.042726 25 6 0 1.332121 5.916366 8.198990 26 6 0 0.080665 9.646672 2.713045 27 6 0 1.194092 9.282295 1.947330 28 6 0 1.298395 9.705978 0.628548 29 6 0 0.330540 10.490853 0.015512 30 6 0 -0.784820 10.861955 0.765753 31 6 0 -0.886511 10.438324 2.083672 32 1 0 4.022791 11.952768 6.035759 33 1 0 0.761531 12.702809 3.548728 34 1 0 0.928636 7.982538 5.324400 35 1 0 -2.204500 8.973590 4.145145 36 1 0 -2.741217 7.065195 8.977742 37 1 0 -1.045348 6.720111 10.504819 38 1 0 0.601442 5.679170 12.001702 39 1 0 3.202509 4.953341 8.641367 40 1 0 1.531849 5.979488 7.136129 41 1 0 1.970687 8.670280 2.385967 42 1 0 0.447843 10.800862 -1.016314 43 1 0 -1.573927 11.473065 0.342818 44 1 0 -0.934904 11.089884 4.839325 45 1 0 -0.223226 10.125663 6.142942 46 1 0 -0.493089 6.482259 3.625357 47 1 0 -2.267459 6.509855 3.642372 48 1 0 -1.382251 7.413198 2.403949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945267 0.000000 3 F 8.761870 5.442084 0.000000 4 O 4.676985 4.262199 4.818188 0.000000 5 N 5.489382 3.886057 5.645548 2.884570 0.000000 6 N 6.004062 5.198413 6.211975 3.108893 1.361882 7 N 7.680390 5.330067 5.757100 4.578520 2.200784 8 N 2.569066 5.293676 7.454626 2.793414 4.435822 9 N 9.381356 12.746155 13.223280 9.057234 10.256448 10 C 7.281064 5.853409 6.223216 4.118637 2.094399 11 C 6.632764 4.021137 5.360752 3.887223 1.350741 12 C 4.118229 3.022387 5.863197 2.437109 1.454616 13 C 4.066369 2.891880 4.903387 1.414061 2.521534 14 C 2.865616 3.022128 5.905064 2.454294 3.876177 15 C 3.734640 3.827189 5.622634 2.985163 5.097915 16 C 1.752613 4.251212 7.198079 2.956029 4.305654 17 C 1.726608 6.373290 9.578446 5.016582 5.980031 18 C 2.557349 6.388158 8.832501 4.112886 5.406809 19 C 8.219928 11.628482 12.321781 8.022671 9.256150 20 C 4.001493 7.675590 9.534616 4.789814 6.125493 21 C 4.719457 8.776839 10.901136 6.122125 7.135579 22 C 6.096993 10.004190 11.701027 7.009109 8.048180 23 C 6.792914 10.268355 11.279624 6.808337 8.086712 24 C 6.323172 9.350066 9.965100 5.640327 7.210379 25 C 5.005452 8.027049 9.023118 4.500673 6.181929 26 C 5.300552 2.383578 3.638927 2.371715 3.037310 27 C 6.463020 3.636132 2.356590 2.665684 3.694812 28 C 7.631045 4.088949 1.353136 4.053868 4.709840 29 C 7.877040 3.629193 2.361191 4.970495 5.176989 30 C 6.959325 2.352530 3.621464 4.819201 4.728151 31 C 5.639685 1.363890 4.078447 3.702375 3.692690 32 H 8.076612 6.927523 6.852920 4.837263 3.136885 33 H 6.801761 3.417737 5.212467 4.387720 2.140056 34 H 4.144295 4.800262 5.762907 0.978566 3.279622 35 H 2.856068 2.306707 6.253532 3.369732 4.134444 36 H 2.457789 7.282845 10.657345 6.079502 6.901572 37 H 4.441785 8.793496 11.434657 6.629413 7.393432 38 H 6.790972 10.868675 12.752498 8.032608 8.901804 39 H 7.147855 9.783971 9.798161 5.819153 7.527141 40 H 4.951979 7.403200 8.008120 3.643847 5.671127 41 H 6.606783 4.526565 2.591815 2.270296 3.820432 42 H 8.908871 4.516603 2.603446 6.014306 6.145217 43 H 7.395629 2.561489 4.521411 5.787201 5.450983 44 H 4.163356 2.324039 6.192844 3.374637 2.075447 45 H 3.536368 3.857690 6.797923 2.728914 2.050317 46 H 4.234206 4.669433 5.496044 2.654749 5.235630 47 H 3.474759 4.407867 6.599184 3.966219 5.998091 48 H 4.626274 3.486275 4.909588 3.388502 5.301190 6 7 8 9 10 6 N 0.000000 7 N 2.270355 0.000000 8 N 4.516431 6.517463 0.000000 9 N 9.281846 11.407606 7.655430 0.000000 10 C 1.325050 1.363662 5.822929 10.091201 0.000000 11 C 2.213919 1.325883 5.737097 11.452191 2.095608 12 C 2.452857 3.620511 3.404358 10.096752 3.492826 13 C 3.318885 4.464041 2.998256 10.059080 4.328060 14 C 4.646733 5.948187 2.487733 10.083300 5.775380 15 C 5.785508 7.008752 3.188386 10.400735 6.847168 16 C 4.768251 6.488570 1.306143 8.919179 6.046112 17 C 6.114049 8.106448 2.313804 7.779683 7.429975 18 C 5.331240 7.455340 1.386409 6.880452 6.645115 19 C 8.349735 10.528500 6.508513 1.164305 9.241461 20 C 5.727250 7.972480 2.472729 5.406849 6.965653 21 C 6.660782 8.911641 3.748073 4.842504 7.852683 22 C 7.385756 9.644537 4.895409 3.517907 8.476630 23 C 7.295848 9.531955 5.108933 2.596167 8.302149 24 C 6.451048 8.657253 4.265674 3.518576 7.463800 25 C 5.614460 7.840420 2.881379 4.844015 6.755264 26 C 4.036595 4.424807 4.460162 11.401173 4.684805 27 C 4.411811 4.567874 5.222261 11.575718 4.822967 28 C 5.495205 5.143128 6.572353 12.894427 5.666105 29 C 6.187570 5.575466 7.248069 13.985978 6.328546 30 C 5.927059 5.454339 6.725050 13.852713 6.223433 31 C 4.919791 4.895502 5.396785 12.626920 5.448810 32 H 2.103910 2.155332 6.449566 9.819551 1.081613 33 H 3.243114 2.151044 6.225196 12.388142 3.154543 34 H 3.287495 5.113033 1.945371 8.201352 4.453457 35 H 5.117832 6.161678 3.328822 10.977684 6.177251 36 H 6.984824 8.990402 3.357223 7.735237 8.282787 37 H 7.039382 9.232626 4.089683 5.644670 8.249435 38 H 8.224155 10.458953 5.853201 3.500996 9.282271 39 H 6.692764 8.801768 4.902997 3.502488 7.592422 40 H 5.181503 7.315373 2.533822 5.655786 6.303965 41 H 4.209732 4.657175 4.971797 10.774699 4.643656 42 H 7.133384 6.300653 8.320437 14.988339 7.151714 43 H 6.721140 6.106173 7.482591 14.762726 6.983199 44 H 3.280811 3.962921 4.100493 11.017721 4.132976 45 H 2.545820 4.197868 2.792682 9.262740 3.769990 46 H 5.694628 7.062108 3.013545 9.680587 6.748283 47 H 6.684946 7.989924 3.477485 10.573004 7.805329 48 H 6.124919 7.019521 4.197415 11.367367 7.046023 11 12 13 14 15 11 C 0.000000 12 C 2.537709 0.000000 13 C 3.433228 1.562860 0.000000 14 C 4.838788 2.559263 1.576418 0.000000 15 C 5.959056 3.943280 2.582210 1.543041 0.000000 16 C 5.497395 2.990752 2.542118 1.510931 2.493418 17 C 7.263961 4.824216 4.851813 3.934752 4.694081 18 C 6.744255 4.424074 4.305908 3.689129 4.368641 19 C 10.487603 9.019099 8.974775 8.950986 9.298195 20 C 7.473270 5.407400 5.320360 4.953737 5.502130 21 C 8.472306 6.464896 6.576145 6.172998 6.794456 22 C 9.359953 7.545030 7.643686 7.372933 7.913167 23 C 9.364146 7.728578 7.673728 7.571905 7.966524 24 C 8.470126 6.870382 6.631791 6.621118 6.903353 25 C 7.484545 5.668130 5.373443 5.256281 5.591056 26 C 3.366109 2.533879 1.531950 2.554465 3.017650 27 C 3.821252 3.609174 2.547223 3.641869 3.685322 28 C 4.482567 4.751549 3.823171 4.789474 4.675414 29 C 4.765840 5.112353 4.369460 5.147116 5.114760 30 C 4.402863 4.417944 3.863470 4.443367 4.654221 31 C 3.701639 3.128122 2.571839 3.145023 3.634011 32 H 3.139687 4.480249 5.250575 6.680089 7.697888 33 H 1.080513 2.872015 3.647934 4.916550 5.989386 34 H 4.465300 2.679454 1.935963 2.488922 3.092489 35 H 4.932312 2.749435 2.174826 1.092435 2.157882 36 H 8.176064 5.780651 5.909917 4.970365 5.692560 37 H 8.714254 6.626913 6.873483 6.342033 7.070524 38 H 10.198951 8.410522 8.607701 8.303973 8.889502 39 H 8.717129 7.317888 6.965615 7.093369 7.244996 40 H 6.929938 5.170358 4.650161 4.631304 4.824261 41 H 4.126551 3.853891 2.742958 3.884707 3.841154 42 H 5.596418 6.160302 5.452948 6.196958 6.076623 43 H 5.029443 5.095175 4.710450 5.115903 5.363942 44 H 2.719482 1.090374 2.194262 2.818441 4.239891 45 H 3.304759 1.090122 2.184132 2.749144 4.203556 46 H 6.160971 4.254576 2.808550 2.179097 1.092198 47 H 6.900763 4.732265 3.531412 2.177432 1.092995 48 H 5.944027 4.265993 2.849348 2.183175 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.446070 0.000000 18 C 2.240329 1.373224 0.000000 19 C 7.764419 6.628990 5.716151 0.000000 20 C 3.609971 2.541607 1.473677 4.242544 0.000000 21 C 4.741423 3.034748 2.509752 3.726729 1.406867 22 C 5.999724 4.415954 3.784312 2.458821 2.431359 23 C 6.349149 5.222054 4.284295 1.431863 2.810682 24 C 5.561093 4.958350 3.775811 2.458907 2.431541 25 C 4.174512 3.775973 2.495690 3.727749 1.406158 26 C 3.889962 6.286721 5.797221 10.345362 6.806933 27 C 4.901130 7.281062 6.598853 10.585073 7.418155 28 C 6.155836 8.573692 7.952255 11.924215 8.799611 29 C 6.608624 9.035093 8.600693 12.976051 9.599155 30 C 5.901127 8.261712 8.009285 12.791780 9.143472 31 C 4.558152 6.898982 6.654487 11.545552 7.811688 32 H 6.836401 8.042369 7.168412 9.062714 7.282713 33 H 5.770068 7.660820 7.279445 11.392884 8.156531 34 H 2.451831 4.217248 3.202175 7.138873 3.812449 35 H 2.123265 4.280260 4.347684 9.831727 5.720236 36 H 3.504267 1.079799 2.215913 6.624239 2.944938 37 H 4.849812 2.744775 2.735358 4.590718 2.165844 38 H 6.886822 5.076486 4.656583 2.681461 3.413559 39 H 6.200308 5.897189 4.644293 2.681919 3.413830 40 H 3.795866 4.049360 2.697430 4.599715 2.155359 41 H 4.922587 7.183667 6.326284 9.827278 6.959414 42 H 7.671836 10.100553 9.676180 13.994073 10.668867 43 H 6.543710 8.819433 8.708084 13.683529 9.917295 44 H 3.388532 5.159152 5.030544 9.923088 6.156250 45 H 2.580778 3.968078 3.577626 8.172054 4.521673 46 H 2.783064 4.824147 4.216992 8.615330 5.115267 47 H 2.696505 4.494783 4.407090 9.461342 5.595919 48 H 3.447991 5.726939 5.426062 10.280658 6.552302 21 22 23 24 25 21 C 0.000000 22 C 1.387739 0.000000 23 C 2.417949 1.406354 0.000000 24 C 2.795111 2.432226 1.405234 0.000000 25 C 2.419875 2.795287 2.418085 1.388922 0.000000 26 C 8.090297 9.133073 9.083598 7.964676 6.751068 27 C 8.760360 9.670436 9.421683 8.189630 7.101534 28 C 10.145107 11.056303 10.784142 9.530618 8.466043 29 C 10.908626 11.919334 11.773462 10.574431 9.428595 30 C 10.387693 11.497870 11.514696 10.410183 9.175691 31 C 9.030619 10.163680 10.240866 9.188158 7.922598 32 H 8.082985 8.542918 8.263318 7.475260 6.953950 33 H 9.178082 10.151497 10.218322 9.312263 8.246594 34 H 5.152039 6.045410 5.885549 4.756783 3.563024 35 H 6.828887 8.100539 8.429425 7.565813 6.187728 36 H 2.934231 4.259370 5.289288 5.302207 4.303295 37 H 1.084406 2.134062 3.394692 3.879307 3.408110 38 H 2.148511 1.084266 2.162177 3.414688 3.879532 39 H 3.879520 3.414941 2.161170 1.084413 2.149759 40 H 3.401762 3.878572 3.399534 2.143433 1.083305 41 H 8.318903 9.114656 8.734641 7.450748 6.463980 42 H 11.985254 12.985334 12.810938 11.591481 10.467191 43 H 11.115228 12.277671 12.377713 11.319173 10.051938 44 H 7.135000 8.294926 8.602233 7.812974 6.572065 45 H 5.479235 6.576998 6.864182 6.128753 4.936053 46 H 6.472670 7.462991 7.346731 6.188684 4.956788 47 H 6.791917 7.951801 8.114521 7.151026 5.837121 48 H 7.859636 8.965961 8.971083 7.856870 6.571973 26 27 28 29 30 26 C 0.000000 27 C 1.399574 0.000000 28 C 2.414852 1.389091 0.000000 29 C 2.837563 2.436854 1.388735 0.000000 30 C 2.453146 2.794198 2.386397 1.394491 0.000000 31 C 1.399377 2.384094 2.725350 2.400262 1.388062 32 H 5.647908 5.643423 6.458199 7.212024 7.216368 33 H 3.240666 3.801513 4.218610 4.190719 3.677621 34 H 3.210540 3.628282 5.015774 5.902004 5.657582 35 H 2.779556 4.059078 5.017282 5.077635 4.123312 36 H 7.339855 8.356367 9.643715 10.074343 9.256329 37 H 8.399072 9.209261 10.580608 11.231079 10.586414 38 H 10.113923 10.696922 12.085097 12.918763 12.451086 39 H 8.180358 8.220931 9.508863 10.645075 10.622420 40 H 5.926031 6.160053 7.502656 8.514620 8.353869 41 H 2.152324 1.081695 2.147829 3.409344 3.875739 42 H 3.921109 3.412642 2.151228 1.083758 2.167707 43 H 3.419264 3.877610 3.384445 2.167686 1.083983 44 H 2.763207 4.020403 4.963211 5.022884 4.082704 45 H 3.476489 4.508129 5.735853 6.163232 5.456343 46 H 3.342905 3.674582 4.752120 5.456938 5.238719 47 H 4.027028 4.747833 5.658061 5.979302 5.423461 48 H 2.687763 3.215520 3.949019 4.255613 3.864522 31 32 33 34 35 31 C 0.000000 32 H 6.481804 0.000000 33 H 3.160747 4.169377 0.000000 34 H 4.452860 5.083558 5.045977 0.000000 35 H 2.851703 7.157450 4.802096 3.491327 0.000000 36 H 7.895957 8.848472 8.574737 5.258921 5.223412 37 H 9.206848 8.546300 9.351186 5.685691 6.845966 38 H 11.100940 9.308929 10.991356 7.070992 8.969504 39 H 9.476734 7.513590 9.588931 5.034760 8.100257 40 H 7.159400 6.564731 7.659365 2.767389 5.645436 41 H 3.373565 5.320418 4.367535 3.192686 4.540802 42 H 3.394385 7.989923 4.955342 6.955484 6.083955 43 H 2.138645 7.997684 4.152649 6.577443 4.593766 44 H 2.832048 5.172501 2.673024 3.655636 2.563681 45 H 4.124970 4.623686 3.787000 2.567057 3.040380 46 H 4.264039 7.491975 6.346273 2.675609 3.066894 47 H 4.446283 8.655684 6.894652 3.900389 2.515300 48 H 3.082163 7.938025 5.821195 3.767411 2.478444 36 37 38 39 40 36 H 0.000000 37 H 2.308034 0.000000 38 H 4.715801 2.456855 0.000000 39 H 6.316720 4.963690 4.310943 0.000000 40 H 4.778012 4.305641 4.962827 2.471806 0.000000 41 H 8.260135 8.877802 10.162870 7.379908 5.476950 42 H 11.135819 12.313353 13.990142 11.621209 9.533260 43 H 9.764927 11.231039 13.199660 11.583914 9.272233 44 H 6.048750 7.155763 9.106911 8.320509 6.121792 45 H 4.872662 5.594608 7.401112 6.688102 4.610584 46 H 5.834545 6.905690 8.485641 6.415247 4.083953 47 H 5.385074 6.973589 8.876882 7.571872 5.188677 48 H 6.721804 8.137443 9.952827 8.122580 5.739428 41 42 43 44 45 41 H 0.000000 42 H 4.293478 0.000000 43 H 4.959269 2.527182 0.000000 44 H 4.507317 6.023623 4.557824 0.000000 45 H 4.587620 7.222270 6.105844 1.770769 0.000000 46 H 3.520470 6.409430 6.070537 4.785304 4.436830 47 H 4.920149 6.891224 6.000125 4.917832 4.848279 48 H 3.580890 5.150118 4.557140 4.432742 4.762445 46 47 48 46 H 0.000000 47 H 1.774667 0.000000 48 H 1.774569 1.770117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268753 0.0712187 0.0648095 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0336068583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= -0.000875 0.000024 0.000094 Rot= 1.000000 0.000002 -0.000011 0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3700. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1373 739. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3700. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3695 3603. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399389 A.U. after 6 cycles NFock= 6 Conv=0.45D-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 0.000004203 0.000003511 0.000001408 2 9 0.000000627 0.000001728 -0.000000710 3 9 -0.000003913 0.000000101 0.000001126 4 8 -0.000003231 -0.000001249 0.000009660 5 7 -0.000000752 0.000007597 -0.000004130 6 7 0.000002615 -0.000001532 -0.000003856 7 7 0.000003455 0.000001181 -0.000006107 8 7 0.000006236 -0.000005360 0.000007510 9 7 0.000004720 -0.000006605 0.000001557 10 6 0.000001540 -0.000007036 0.000010237 11 6 0.000008861 0.000001197 -0.000002204 12 6 -0.000002371 -0.000003215 0.000005354 13 6 0.000005233 0.000003680 -0.000006251 14 6 -0.000013342 -0.000009969 -0.000000283 15 6 0.000004812 0.000003032 0.000000852 16 6 -0.000008977 0.000009290 -0.000002089 17 6 -0.000000975 0.000001276 -0.000000843 18 6 0.000002707 0.000002832 -0.000005618 19 6 -0.000006067 0.000001748 -0.000006247 20 6 -0.000000370 -0.000000986 0.000001258 21 6 -0.000001629 0.000001594 -0.000002749 22 6 0.000004418 -0.000003737 0.000004471 23 6 -0.000001382 -0.000002094 -0.000000884 24 6 0.000004668 -0.000004723 -0.000001293 25 6 -0.000002269 0.000000095 -0.000000342 26 6 -0.000005898 0.000001306 0.000001961 27 6 -0.000003138 0.000003081 -0.000000794 28 6 0.000006626 -0.000002763 -0.000001995 29 6 -0.000006638 0.000001377 0.000002935 30 6 -0.000000417 0.000002967 -0.000002691 31 6 0.000001836 0.000000558 0.000006448 32 1 0.000002642 -0.000002413 -0.000002057 33 1 -0.000000718 -0.000002544 0.000002486 34 1 0.000003609 0.000000756 -0.000007924 35 1 0.000000668 0.000000216 0.000002497 36 1 -0.000000099 0.000002367 -0.000000255 37 1 0.000001845 -0.000000717 -0.000000231 38 1 0.000001146 -0.000001140 -0.000002347 39 1 -0.000002905 -0.000001891 -0.000001165 40 1 -0.000002419 -0.000000874 -0.000000841 41 1 -0.000000471 -0.000002630 -0.000001579 42 1 -0.000001230 0.000000951 -0.000000337 43 1 0.000001155 0.000001682 0.000000773 44 1 0.000003071 -0.000000175 0.000002182 45 1 0.000003455 0.000001442 0.000000189 46 1 -0.000004680 0.000000399 -0.000001532 47 1 -0.000002990 0.000002887 0.000001147 48 1 -0.000003271 0.000002801 0.000003305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013342 RMS 0.000003824 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 0.000009625 RMS 0.000001986 Search for a local minimum. Step number 18 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -7.91D-09 DEPred=-5.68D-09 R= 1.39D+00 Trust test= 1.39D+00 RLast= 2.03D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00077 0.00213 0.00231 0.00402 0.00443 Eigenvalues --- 0.00800 0.00915 0.01237 0.01529 0.01574 Eigenvalues --- 0.01739 0.01814 0.01941 0.02005 0.02025 Eigenvalues --- 0.02082 0.02090 0.02115 0.02129 0.02130 Eigenvalues --- 0.02139 0.02162 0.02165 0.02170 0.02188 Eigenvalues --- 0.02196 0.02215 0.02228 0.02241 0.02264 Eigenvalues --- 0.02337 0.02439 0.02480 0.03096 0.04345 Eigenvalues --- 0.04480 0.04768 0.05094 0.05417 0.05519 Eigenvalues --- 0.05625 0.06011 0.06597 0.06629 0.06758 Eigenvalues --- 0.07350 0.08372 0.08387 0.09755 0.12902 Eigenvalues --- 0.15745 0.15917 0.15946 0.15999 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16024 Eigenvalues --- 0.16039 0.16110 0.16669 0.17598 0.18202 Eigenvalues --- 0.18901 0.19083 0.21473 0.21965 0.22120 Eigenvalues --- 0.22512 0.22875 0.23013 0.23641 0.23712 Eigenvalues --- 0.24043 0.24477 0.24703 0.24821 0.24977 Eigenvalues --- 0.25013 0.25233 0.25621 0.25778 0.26705 Eigenvalues --- 0.26857 0.28280 0.28861 0.29137 0.30490 Eigenvalues --- 0.31389 0.32330 0.34020 0.34468 0.34508 Eigenvalues --- 0.34617 0.34829 0.34930 0.35190 0.35349 Eigenvalues --- 0.35387 0.35405 0.35451 0.35485 0.35613 Eigenvalues --- 0.35658 0.35842 0.35936 0.36119 0.37126 Eigenvalues --- 0.38161 0.38736 0.40641 0.41196 0.41872 Eigenvalues --- 0.42423 0.43407 0.44794 0.45156 0.45841 Eigenvalues --- 0.46053 0.46240 0.46543 0.46744 0.47360 Eigenvalues --- 0.47462 0.48434 0.49484 0.49896 0.50849 Eigenvalues --- 0.51796 0.52901 0.54222 0.56189 0.59399 Eigenvalues --- 0.62768 0.65968 1.26442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.62118400D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.43186 -0.18151 -0.42217 0.02525 0.14658 Iteration 1 RMS(Cart)= 0.00034809 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31196 -0.00001 -0.00001 -0.00001 -0.00002 3.31194 R2 3.26282 0.00000 0.00000 -0.00001 -0.00001 3.26281 R3 2.57738 0.00000 0.00000 0.00000 0.00000 2.57738 R4 2.55706 0.00000 0.00000 -0.00001 -0.00001 2.55705 R5 2.67219 0.00000 0.00000 0.00000 0.00000 2.67219 R6 1.84922 -0.00001 0.00000 -0.00001 -0.00001 1.84921 R7 2.57358 0.00000 -0.00001 0.00000 0.00000 2.57358 R8 2.55253 0.00000 0.00000 0.00000 0.00000 2.55253 R9 2.74883 0.00000 0.00000 0.00001 0.00001 2.74883 R10 2.50398 0.00000 0.00001 0.00000 0.00000 2.50398 R11 2.57695 0.00001 -0.00001 0.00001 0.00000 2.57695 R12 2.50556 0.00000 0.00000 0.00000 0.00001 2.50556 R13 2.46825 0.00001 0.00001 0.00000 0.00001 2.46826 R14 2.61993 0.00000 0.00001 0.00000 0.00000 2.61994 R15 2.20022 0.00001 0.00000 0.00000 0.00000 2.20022 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00001 2.95338 R19 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97900 0.00001 0.00000 0.00002 0.00001 2.97901 R22 2.89497 0.00000 0.00000 0.00000 0.00000 2.89497 R23 2.91592 0.00000 0.00000 0.00000 0.00000 2.91592 R24 2.85525 0.00000 0.00001 -0.00001 -0.00001 2.85524 R25 2.06440 0.00000 -0.00001 0.00000 -0.00001 2.06440 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 -0.00001 0.00000 0.00000 2.06546 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59502 0.00000 0.00000 0.00001 0.00000 2.59502 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00001 0.00001 2.78485 R32 2.70583 0.00000 -0.00001 0.00000 -0.00001 2.70582 R33 2.65859 0.00000 0.00001 0.00000 0.00001 2.65860 R34 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-3.14085 0.00000 0.00001 0.00000 0.00001 -3.14084 D105 -0.00846 0.00000 0.00001 -0.00002 -0.00001 -0.00847 D106 3.13092 0.00000 0.00000 0.00000 0.00000 3.13092 D107 -3.13856 0.00000 0.00000 -0.00001 -0.00001 -3.13857 D108 0.00082 0.00000 -0.00001 0.00002 0.00000 0.00082 D109 3.14082 0.00000 -0.00001 0.00001 0.00000 3.14082 D110 -0.00090 0.00000 0.00000 -0.00001 -0.00001 -0.00091 D111 -0.00145 0.00000 -0.00001 -0.00001 -0.00001 -0.00146 D112 3.14002 0.00000 0.00000 -0.00002 -0.00002 3.14000 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 0.00084 0.00000 -0.00001 0.00001 0.00001 0.00085 D116 -3.14086 0.00000 0.00000 0.00001 0.00001 -3.14085 D117 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13853 0.00000 -0.00001 0.00002 0.00001 3.13854 D122 -0.00088 0.00000 0.00001 -0.00001 0.00000 -0.00088 D123 -0.00359 0.00000 -0.00001 0.00001 0.00001 -0.00359 D124 3.14018 0.00000 0.00001 -0.00001 0.00000 3.14017 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001953 0.000006 NO RMS Displacement 0.000348 0.000004 NO Predicted change in Energy=-3.385206D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977265 7.981624 6.709483 2 9 0 -1.990235 10.824669 2.785542 3 9 0 2.388113 9.336660 -0.083633 4 8 0 1.104669 8.426992 4.470512 5 7 0 1.120981 11.247256 5.075510 6 7 0 2.165533 10.972942 5.905199 7 7 0 2.661014 12.731735 4.557746 8 7 0 -0.490534 7.369571 6.505390 9 7 0 3.756906 4.162210 12.007901 10 6 0 3.056846 11.888094 5.553317 11 6 0 1.439244 12.295038 4.284710 12 6 0 -0.095018 10.449707 5.109857 13 6 0 -0.041643 9.199752 4.173212 14 6 0 -1.346442 8.339735 4.380548 15 6 0 -1.371885 7.107114 3.452664 16 6 0 -1.471241 7.890511 5.817742 17 6 0 -2.190442 7.270499 8.071970 18 6 0 -0.870268 7.017199 7.791380 19 6 0 2.973818 4.647352 11.295847 20 6 0 0.117840 6.414532 8.703613 21 6 0 -0.127972 6.321556 10.085719 22 6 0 0.801125 5.741423 10.937797 23 6 0 2.010419 5.243704 10.420379 24 6 0 2.271120 5.337112 9.042704 25 6 0 1.332262 5.916664 8.199039 26 6 0 0.080636 9.646674 2.713012 27 6 0 1.194084 9.282280 1.947339 28 6 0 1.298378 9.705837 0.628514 29 6 0 0.330480 10.490597 0.015397 30 6 0 -0.784902 10.861719 0.765593 31 6 0 -0.886578 10.438216 2.083554 32 1 0 4.022528 11.953180 6.036128 33 1 0 0.761860 12.702548 3.548103 34 1 0 0.928659 7.982729 5.324462 35 1 0 -2.204497 8.973564 4.145159 36 1 0 -2.741043 7.065921 8.978030 37 1 0 -1.045622 6.719289 10.504832 38 1 0 0.601126 5.678136 12.001575 39 1 0 3.202720 4.953744 8.641334 40 1 0 1.532113 5.980140 7.136225 41 1 0 1.970703 8.670337 2.386037 42 1 0 0.447772 10.800508 -1.016460 43 1 0 -1.574035 11.472743 0.342586 44 1 0 -0.934992 11.090076 4.839150 45 1 0 -0.223342 10.125967 6.142856 46 1 0 -0.492930 6.482285 3.625629 47 1 0 -2.267299 6.509801 3.642627 48 1 0 -1.382127 7.413067 2.404129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945144 0.000000 3 F 8.761840 5.442083 0.000000 4 O 4.676914 4.262207 4.818191 0.000000 5 N 5.489066 3.886155 5.645596 2.884472 0.000000 6 N 6.003602 5.198524 6.212332 3.108958 1.361881 7 N 7.680086 5.330265 5.757031 4.578278 2.200785 8 N 2.569065 5.293777 7.454614 2.793482 4.435987 9 N 9.381377 12.746368 13.223227 9.057316 10.256901 10 C 7.280640 5.853587 6.223522 4.118579 2.094408 11 C 6.632542 4.021295 5.360482 3.886932 1.350741 12 C 4.117959 3.022397 5.863204 2.437086 1.454620 13 C 4.066250 2.891885 4.903385 1.414063 2.521530 14 C 2.865618 3.022153 5.905055 2.454312 3.876187 15 C 3.734821 3.827221 5.622620 2.985199 5.097920 16 C 1.752602 4.251221 7.198068 2.956036 4.305608 17 C 1.726604 6.373266 9.578416 5.016545 5.979874 18 C 2.557353 6.388237 8.832484 4.112913 5.406885 19 C 8.219946 11.628687 12.321738 8.022755 9.256583 20 C 4.001502 7.675732 9.534604 4.789882 6.125737 21 C 4.719457 8.777165 10.901250 6.122321 7.136147 22 C 6.096998 10.004517 11.701119 7.009294 8.048784 23 C 6.792934 10.268551 11.279593 6.808423 8.087111 24 C 6.323204 9.350107 9.964944 5.640293 7.210496 25 C 5.005483 8.027045 9.022962 4.500607 6.181932 26 C 5.300465 2.383577 3.638926 2.371724 3.037364 27 C 6.462962 3.636130 2.356589 2.665692 3.694852 28 C 7.631004 4.088952 1.353133 4.053876 4.709906 29 C 7.876986 3.629191 2.361193 4.970501 5.177081 30 C 6.959255 2.352529 3.621466 4.819211 4.728257 31 C 5.639595 1.363889 4.078447 3.702384 3.692782 32 H 8.076124 6.927710 6.853390 4.837257 3.136892 33 H 6.801654 3.417887 5.211853 4.387338 2.140050 34 H 4.144216 4.800279 5.762867 0.978561 3.279650 35 H 2.856023 2.306742 6.253527 3.369744 4.134494 36 H 2.457768 7.282775 10.657310 6.079452 6.901338 37 H 4.441781 8.793969 11.434893 6.629708 7.394201 38 H 6.790964 10.869095 12.752662 8.032850 8.902569 39 H 7.147890 9.783907 9.797887 5.819023 7.527087 40 H 4.952024 7.403029 8.007828 3.643600 5.670810 41 H 6.606731 4.526564 2.591812 2.270301 3.820445 42 H 8.908826 4.516600 2.603448 6.014312 6.145315 43 H 7.395562 2.561495 4.521409 5.787212 5.451103 44 H 4.163112 2.324067 6.192842 3.374630 2.075475 45 H 3.536011 3.857675 6.797932 2.728894 2.050298 46 H 4.234394 4.669472 5.496044 2.654813 5.235629 47 H 3.475043 4.407884 6.599167 3.966255 5.998089 48 H 4.626424 3.486302 4.909570 3.388529 5.301210 6 7 8 9 10 6 N 0.000000 7 N 2.270348 0.000000 8 N 4.516548 6.517543 0.000000 9 N 9.282323 11.408003 7.655426 0.000000 10 C 1.325051 1.363662 5.823005 10.091631 0.000000 11 C 2.213914 1.325887 5.737219 11.452604 2.095615 12 C 2.452842 3.620524 3.404582 10.097175 3.492830 13 C 3.318977 4.463981 2.998353 10.059232 4.328106 14 C 4.646752 5.948173 2.487720 10.083273 5.775394 15 C 5.785575 7.008697 3.188229 10.400435 6.847202 16 C 4.768140 6.488495 1.306149 8.919183 6.046003 17 C 6.113714 8.106262 2.313801 7.779715 7.429658 18 C 5.331198 7.455351 1.386410 6.880462 6.645055 19 C 8.350180 10.528869 6.508509 1.164307 9.241855 20 C 5.727414 7.972640 2.472732 5.406854 6.965773 21 C 6.661254 8.912200 3.748138 4.842503 7.853156 22 C 7.386302 9.645139 4.895455 3.517908 8.477173 23 C 7.296238 9.532279 5.108934 2.596165 8.302483 24 C 6.451176 8.657211 4.265628 3.518572 7.463816 25 C 5.614445 7.840267 2.881314 4.844011 6.755147 26 C 4.036811 4.424816 4.460220 11.401284 4.684989 27 C 4.412109 4.567806 5.222281 11.575754 4.823197 28 C 5.495535 5.143121 6.572367 12.894441 5.666404 29 C 6.187879 5.575574 7.248094 13.986030 6.328873 30 C 5.927309 5.454515 6.725104 13.852831 6.223727 31 C 4.919987 4.895637 5.396856 12.627068 5.449035 32 H 2.103910 2.155338 6.449605 9.819972 1.081612 33 H 3.243106 2.151051 6.225325 12.388537 3.154549 34 H 3.287627 5.112921 1.945420 8.201445 4.453474 35 H 5.117853 6.161759 3.328836 10.977712 6.177307 36 H 6.984383 8.990138 3.357223 7.735309 8.282363 37 H 7.040008 9.233444 4.089808 5.644656 8.250108 38 H 8.224850 10.459779 5.853266 3.501003 9.283004 39 H 6.692753 8.801493 4.902918 3.502488 7.592255 40 H 5.181189 7.314848 2.533688 5.655776 6.303517 41 H 4.210041 4.657016 4.971795 10.774693 4.643849 42 H 7.133708 6.300782 8.320455 14.988374 7.152069 43 H 6.721371 6.106413 7.482656 14.762872 6.983501 44 H 3.280768 3.963015 4.100738 11.018177 4.132993 45 H 2.545696 4.197869 2.792945 9.263235 3.769917 46 H 5.694723 7.061999 3.013354 9.680203 6.748308 47 H 6.684972 7.989879 3.477285 10.572608 7.805337 48 H 6.125038 7.019493 4.197282 11.367065 7.046114 11 12 13 14 15 11 C 0.000000 12 C 2.537730 0.000000 13 C 3.433111 1.562864 0.000000 14 C 4.838765 2.559284 1.576425 0.000000 15 C 5.958968 3.943299 2.582221 1.543040 0.000000 16 C 5.497360 2.990748 2.542113 1.510928 2.493427 17 C 7.263879 4.824134 4.851769 3.934742 4.694115 18 C 6.744343 4.424216 4.305960 3.689121 4.368542 19 C 10.487996 9.019510 8.974925 8.950961 9.297908 20 C 7.473497 5.407682 5.320472 4.953728 5.501947 21 C 8.472919 6.465440 6.576412 6.173062 6.794251 22 C 9.360590 7.545588 7.643946 7.372977 7.912920 23 C 9.364507 7.728970 7.673875 7.571887 7.966262 24 C 8.470139 6.870555 6.631803 6.621042 6.903111 25 C 7.484455 5.668214 5.373412 5.256196 5.590855 26 C 3.365989 2.533887 1.531952 2.554470 3.017659 27 C 3.821010 3.609182 2.547222 3.641863 3.685315 28 C 4.482362 4.751561 3.823174 4.789474 4.675413 29 C 4.765752 5.112362 4.369460 5.147117 5.114763 30 C 4.402887 4.417955 3.863475 4.443380 4.654240 31 C 3.701664 3.128132 2.571843 3.145040 3.634036 32 H 3.139696 4.480245 5.250648 6.680102 7.697944 33 H 1.080511 2.872039 3.647734 4.916506 5.989228 34 H 4.465175 2.679543 1.935977 2.488877 3.092383 35 H 4.932394 2.749462 2.174831 1.092431 2.157876 36 H 8.175924 5.780504 5.909846 4.970348 5.692624 37 H 8.715128 6.627626 6.873870 6.342176 7.070356 38 H 10.199796 8.411200 8.608031 8.304046 8.889243 39 H 8.716916 7.317924 6.965528 7.093244 7.244744 40 H 6.929480 5.170179 4.649952 4.631147 4.824096 41 H 4.126241 3.853902 2.742956 3.884691 3.841127 42 H 5.596342 6.160312 5.452948 6.196959 6.076625 43 H 5.029548 5.095191 4.710458 5.115924 5.363969 44 H 2.719620 1.090372 2.194282 2.818507 4.239954 45 H 3.304810 1.090120 2.184122 2.749129 4.203542 46 H 6.160826 4.254610 2.808582 2.179107 1.092195 47 H 6.900702 4.732275 3.531416 2.177421 1.092993 48 H 5.943934 4.266005 2.849349 2.183167 1.092308 16 17 18 19 20 16 C 0.000000 17 C 2.446060 0.000000 18 C 2.240332 1.373226 0.000000 19 C 7.764423 6.629017 5.716158 0.000000 20 C 3.609979 2.541618 1.473681 4.242548 0.000000 21 C 4.741479 3.034710 2.509764 3.726724 1.406870 22 C 5.999766 4.415939 3.784323 2.458818 2.431364 23 C 6.349158 5.222083 4.284306 1.431859 2.810689 24 C 5.561069 4.958411 3.775821 2.458904 2.431549 25 C 4.174479 3.776037 2.495696 3.727745 1.406160 26 C 3.889959 6.286687 5.797256 10.345472 6.807013 27 C 4.901122 7.281029 6.598860 10.585113 7.418188 28 C 6.155833 8.573667 7.952260 11.924234 8.799635 29 C 6.608619 9.035067 8.600709 12.976105 9.599199 30 C 5.901131 8.261691 8.009326 12.791896 9.143554 31 C 4.558156 6.898957 6.654539 11.545696 7.811790 32 H 6.836262 8.041962 7.168282 9.063088 7.282766 33 H 5.770069 7.660849 7.279590 11.393265 8.156788 34 H 2.451805 4.217209 3.202197 7.138967 3.812523 35 H 2.123253 4.280241 4.347695 9.831755 5.720262 36 H 3.504251 1.079797 2.215923 6.624303 2.944967 37 H 4.849921 2.744680 2.735384 4.590700 2.165851 38 H 6.886879 5.076443 4.656591 2.681462 3.413561 39 H 6.200256 5.897264 4.644298 2.681924 3.413834 40 H 3.795794 4.049452 2.697435 4.599706 2.155359 41 H 4.922571 7.183627 6.326272 9.827277 6.959420 42 H 7.671832 10.100529 9.676192 13.994111 10.668901 43 H 6.543721 8.819420 8.708139 13.683671 9.917395 44 H 3.388572 5.159113 5.030723 9.923529 6.156561 45 H 2.580740 3.967954 3.577790 8.172538 4.522017 46 H 2.783083 4.824186 4.216870 8.614962 5.115032 47 H 2.696515 4.494847 4.406960 9.460962 5.595672 48 H 3.447992 5.726964 5.425973 10.280374 6.552135 21 22 23 24 25 21 C 0.000000 22 C 1.387737 0.000000 23 C 2.417949 1.406356 0.000000 24 C 2.795112 2.432228 1.405232 0.000000 25 C 2.419872 2.795284 2.418083 1.388923 0.000000 26 C 8.090534 9.133301 9.083706 7.964643 6.751002 27 C 8.760533 9.670596 9.421725 8.189539 7.101423 28 C 10.145272 11.056453 10.784166 9.530508 8.465921 29 C 10.908825 11.919521 11.773518 10.574344 9.428490 30 C 10.387944 11.498115 11.514808 10.410145 9.175623 31 C 9.030892 10.163947 10.241005 9.188149 7.922552 32 H 8.083379 8.543403 8.263613 7.475245 6.953793 33 H 9.178740 10.152162 10.218680 9.312258 8.246501 34 H 5.152235 6.045597 5.885646 4.756765 3.562963 35 H 6.829008 8.100644 8.429457 7.565770 6.187668 36 H 2.934143 4.259335 5.289351 5.302334 4.303421 37 H 1.084403 2.134046 3.394682 3.879305 3.408111 38 H 2.148506 1.084264 2.162180 3.414689 3.879528 39 H 3.879519 3.414944 2.161171 1.084411 2.149757 40 H 3.401759 3.878567 3.399527 2.143427 1.083302 41 H 8.319033 9.114771 8.734646 7.450628 6.463847 42 H 11.985444 12.985510 12.810980 11.591379 10.467075 43 H 11.115505 12.277944 12.377849 11.319153 10.051886 44 H 7.135583 8.295522 8.602652 7.813169 6.572175 45 H 5.479854 6.577630 6.864647 6.128996 4.936195 46 H 6.472387 7.462657 7.346391 6.188383 4.956544 47 H 6.791583 7.951424 8.114172 7.150753 5.836912 48 H 7.859461 8.965739 8.970828 7.856620 6.571766 26 27 28 29 30 26 C 0.000000 27 C 1.399573 0.000000 28 C 2.414855 1.389092 0.000000 29 C 2.837561 2.436851 1.388736 0.000000 30 C 2.453147 2.794198 2.386401 1.394490 0.000000 31 C 1.399377 2.384093 2.725353 2.400260 1.388062 32 H 5.648149 5.643757 6.458624 7.212459 7.216732 33 H 3.240341 3.800987 4.218071 4.190326 3.677430 34 H 3.210534 3.628256 5.015748 5.901982 5.657576 35 H 2.779561 4.059074 5.017285 5.077641 4.123330 36 H 7.339797 8.356321 9.643677 10.074297 9.256279 37 H 8.399435 9.209555 10.580901 11.231415 10.586807 38 H 10.114228 10.697155 12.085324 12.919036 12.451422 39 H 8.180220 8.220730 9.508637 10.644871 10.622269 40 H 5.925797 6.159783 7.502383 8.514360 8.353641 41 H 2.152324 1.081696 2.147828 3.409341 3.875739 42 H 3.921107 3.412639 2.151226 1.083758 2.167705 43 H 3.419266 3.877609 3.384445 2.167681 1.083982 44 H 2.763218 4.020406 4.963216 5.022887 4.082713 45 H 3.476487 4.508134 5.735862 6.163232 5.456340 46 H 3.342934 3.674595 4.752133 5.456954 5.238749 47 H 4.027027 4.747821 5.658054 5.979296 5.423468 48 H 2.687765 3.215505 3.949013 4.255614 3.864540 31 32 33 34 35 31 C 0.000000 32 H 6.482073 0.000000 33 H 3.160609 4.169386 0.000000 34 H 4.452862 5.083599 5.045787 0.000000 35 H 2.851724 7.157494 4.802194 3.491300 0.000000 36 H 7.895899 8.847937 8.574731 5.258879 5.223373 37 H 9.207260 8.546876 9.352137 5.685974 6.846181 38 H 11.101295 9.309604 10.992242 7.071228 8.969651 39 H 9.476616 7.513407 9.588679 5.034654 8.100157 40 H 7.159189 6.564266 7.658895 2.767129 5.645292 41 H 3.373565 5.320734 4.366970 3.192649 4.540788 42 H 3.394382 7.990403 4.954962 6.955460 6.083960 43 H 2.138648 7.998047 4.152609 6.577444 4.593794 44 H 2.832062 5.172496 2.673233 3.655725 2.563765 45 H 4.124962 4.623582 3.787101 2.567167 3.040363 46 H 4.264076 7.492033 6.346036 2.675496 3.066895 47 H 4.446295 8.655700 6.894552 3.900286 2.515275 48 H 3.082184 7.938157 5.820993 3.767306 2.478433 36 37 38 39 40 36 H 0.000000 37 H 2.307755 0.000000 38 H 4.715704 2.456831 0.000000 39 H 6.316881 4.963687 4.310947 0.000000 40 H 4.778183 4.305645 4.962820 2.471795 0.000000 41 H 8.260090 8.878043 10.163050 7.379680 5.476660 42 H 11.135777 12.313681 13.990406 11.620988 9.532996 43 H 9.764880 11.231464 13.200031 11.583780 9.272021 44 H 6.048634 7.156534 9.107639 8.320567 6.121651 45 H 4.872466 5.595394 7.401860 6.688212 4.610454 46 H 5.834625 6.905438 8.485287 6.414948 4.083776 47 H 5.385187 6.973252 8.876460 7.571624 5.188574 48 H 6.721856 8.137319 9.952601 8.122304 5.739234 41 42 43 44 45 41 H 0.000000 42 H 4.293475 0.000000 43 H 4.959268 2.527174 0.000000 44 H 4.507323 6.023625 4.557839 0.000000 45 H 4.587634 7.222272 6.105842 1.770763 0.000000 46 H 3.520461 6.409443 6.070571 4.785372 4.436838 47 H 4.920121 6.891216 6.000139 4.917888 4.848254 48 H 3.580855 5.150117 4.557165 4.432793 4.762425 46 47 48 46 H 0.000000 47 H 1.774663 0.000000 48 H 1.774567 1.770112 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268770 0.0712162 0.0648092 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0275524144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= -0.000748 0.000076 0.000019 Rot= 1.000000 0.000000 -0.000010 0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3695 3543. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 6.28D-15 for 3667 731. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399389 A.U. after 6 cycles NFock= 6 Conv=0.52D-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 0.000002289 0.000002839 0.000001610 2 9 0.000000751 0.000001548 -0.000000116 3 9 -0.000002672 -0.000000183 -0.000000110 4 8 -0.000004901 -0.000002416 0.000004890 5 7 0.000001652 0.000004240 -0.000007003 6 7 0.000002663 -0.000000294 0.000002352 7 7 0.000002340 0.000001799 -0.000008049 8 7 0.000002322 -0.000002166 0.000005983 9 7 0.000001796 -0.000004877 -0.000000634 10 6 -0.000002995 -0.000010888 0.000005146 11 6 0.000008513 0.000003707 0.000003751 12 6 -0.000000635 -0.000006199 0.000004551 13 6 0.000004891 0.000005006 -0.000005510 14 6 -0.000009786 -0.000006757 0.000001518 15 6 0.000003519 0.000005052 0.000002240 16 6 -0.000001136 0.000003499 -0.000002210 17 6 -0.000001850 0.000001930 -0.000000477 18 6 0.000003414 0.000001851 -0.000005433 19 6 -0.000001469 -0.000001194 -0.000003076 20 6 -0.000000156 -0.000000955 0.000001448 21 6 -0.000000535 0.000001373 -0.000004334 22 6 0.000005452 -0.000003925 0.000001356 23 6 -0.000002573 -0.000001452 -0.000000276 24 6 0.000001837 -0.000003481 -0.000000585 25 6 -0.000003354 -0.000000165 0.000000164 26 6 -0.000004990 0.000001268 0.000002642 27 6 -0.000001525 0.000001873 -0.000002174 28 6 0.000002964 -0.000002431 0.000000680 29 6 -0.000004255 0.000001499 0.000001344 30 6 0.000000710 0.000001897 -0.000001816 31 6 0.000000661 0.000000545 0.000006926 32 1 0.000002938 -0.000001926 -0.000002215 33 1 -0.000000384 -0.000001383 0.000000988 34 1 0.000002529 0.000000518 -0.000004955 35 1 -0.000000187 0.000002795 0.000001028 36 1 0.000000120 0.000002209 0.000001103 37 1 0.000000832 0.000000193 0.000000074 38 1 0.000001377 -0.000001349 -0.000001252 39 1 -0.000002058 -0.000002295 -0.000001108 40 1 -0.000002289 -0.000000323 -0.000001806 41 1 -0.000000507 -0.000001928 -0.000001363 42 1 -0.000001317 0.000001072 -0.000000386 43 1 0.000000104 0.000002152 0.000000935 44 1 0.000002917 0.000001454 0.000000211 45 1 0.000002985 0.000001698 0.000001777 46 1 -0.000003284 0.000000075 -0.000000825 47 1 -0.000003783 0.000001570 0.000001271 48 1 -0.000002936 0.000002927 0.000001726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010888 RMS 0.000003116 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 0.000006884 RMS 0.000001506 Search for a local minimum. Step number 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.33D-09 DEPred=-3.39D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.61D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00071 0.00207 0.00232 0.00377 0.00431 Eigenvalues --- 0.00797 0.00917 0.01256 0.01534 0.01574 Eigenvalues --- 0.01739 0.01814 0.01942 0.02001 0.02023 Eigenvalues --- 0.02082 0.02091 0.02115 0.02129 0.02130 Eigenvalues --- 0.02135 0.02162 0.02165 0.02166 0.02188 Eigenvalues --- 0.02195 0.02215 0.02227 0.02238 0.02287 Eigenvalues --- 0.02401 0.02437 0.02629 0.03170 0.04371 Eigenvalues --- 0.04548 0.04792 0.05115 0.05474 0.05514 Eigenvalues --- 0.05601 0.06011 0.06603 0.06640 0.06805 Eigenvalues --- 0.07357 0.08378 0.08446 0.09775 0.12832 Eigenvalues --- 0.15729 0.15853 0.15947 0.15962 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16029 0.16145 0.16405 0.17225 0.18169 Eigenvalues --- 0.18976 0.19154 0.21346 0.22022 0.22102 Eigenvalues --- 0.22334 0.22870 0.22997 0.23522 0.23683 Eigenvalues --- 0.24002 0.24390 0.24653 0.24846 0.24984 Eigenvalues --- 0.25006 0.25271 0.25542 0.25781 0.26332 Eigenvalues --- 0.26851 0.28277 0.28823 0.29322 0.30373 Eigenvalues --- 0.31403 0.32129 0.34000 0.34454 0.34483 Eigenvalues --- 0.34629 0.34876 0.34962 0.35184 0.35361 Eigenvalues --- 0.35389 0.35410 0.35462 0.35486 0.35539 Eigenvalues --- 0.35704 0.35878 0.35950 0.36453 0.36862 Eigenvalues --- 0.37635 0.38353 0.40721 0.41235 0.41876 Eigenvalues --- 0.42423 0.43287 0.44794 0.45186 0.45813 Eigenvalues --- 0.46055 0.46228 0.46610 0.46997 0.47310 Eigenvalues --- 0.47432 0.48534 0.49703 0.50474 0.50786 Eigenvalues --- 0.51811 0.52952 0.53885 0.54568 0.59700 Eigenvalues --- 0.63115 0.63493 1.25812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.00027070D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19360 0.09316 -0.53322 0.05669 0.18977 Iteration 1 RMS(Cart)= 0.00012994 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 3.31194 0.00000 -0.00001 0.00000 -0.00001 3.31192 R2 3.26281 0.00000 0.00000 0.00000 -0.00001 3.26280 R3 2.57738 0.00000 0.00000 0.00000 0.00000 2.57737 R4 2.55705 0.00000 0.00000 0.00000 -0.00001 2.55705 R5 2.67219 0.00000 0.00000 -0.00001 0.00000 2.67219 R6 1.84921 0.00000 -0.00001 -0.00001 -0.00001 1.84920 R7 2.57358 0.00000 0.00000 0.00000 0.00000 2.57358 R8 2.55253 0.00000 0.00000 0.00000 0.00000 2.55253 R9 2.74883 0.00000 0.00000 0.00000 0.00001 2.74884 R10 2.50398 0.00000 0.00000 -0.00001 -0.00001 2.50398 R11 2.57695 0.00001 0.00000 0.00001 0.00001 2.57696 R12 2.50556 0.00000 0.00000 0.00000 0.00000 2.50556 R13 2.46826 0.00000 0.00001 0.00000 0.00001 2.46827 R14 2.61994 0.00000 0.00000 0.00000 -0.00001 2.61993 R15 2.20022 0.00000 0.00000 0.00000 0.00000 2.20022 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00000 2.95339 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97901 0.00000 0.00001 0.00001 0.00002 2.97903 R22 2.89497 0.00000 0.00000 -0.00001 -0.00001 2.89496 R23 2.91592 0.00000 0.00000 -0.00001 -0.00001 2.91591 R24 2.85524 0.00000 0.00000 0.00000 -0.00001 2.85523 R25 2.06440 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59502 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.70582 0.00000 0.00000 0.00000 0.00000 2.70582 R33 2.65860 0.00000 0.00000 0.00000 0.00000 2.65860 R34 2.65726 0.00000 0.00000 0.00000 0.00000 2.65726 R35 2.62244 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65763 0.00000 0.00000 0.00000 0.00000 2.65763 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62469 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64481 0.00000 0.00000 0.00000 0.00000 2.64481 R44 2.64444 0.00000 0.00000 -0.00001 -0.00001 2.64443 R45 2.62500 0.00000 0.00000 0.00000 0.00000 2.62500 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62306 0.00000 0.00000 0.00000 0.00000 2.62306 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55930 0.00000 0.00000 0.00000 0.00000 1.55930 A2 1.86060 0.00000 0.00002 0.00000 0.00002 1.86062 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11338 -0.00001 -0.00002 -0.00001 -0.00003 2.11335 A5 2.26023 0.00001 0.00002 0.00001 0.00003 2.26026 A6 1.78752 0.00000 0.00000 0.00000 0.00000 1.78751 A7 1.78652 0.00000 0.00000 0.00000 -0.00001 1.78652 A8 1.96498 0.00000 -0.00001 0.00000 0.00000 1.96497 A9 2.01076 0.00000 0.00000 0.00000 0.00001 2.01076 A10 2.12185 0.00000 0.00000 0.00001 0.00000 2.12185 A11 2.15055 0.00000 0.00000 -0.00001 -0.00001 2.15055 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14595 0.00000 -0.00001 -0.00001 -0.00002 2.14593 A14 2.20663 0.00000 0.00001 0.00001 0.00002 2.20665 A15 1.97775 0.00000 -0.00001 0.00001 -0.00001 1.97774 A16 1.89243 0.00000 0.00002 -0.00001 0.00000 1.89243 A17 1.85835 0.00000 -0.00002 0.00000 -0.00002 1.85833 A18 1.92541 0.00000 0.00001 -0.00001 0.00000 1.92541 A19 1.91178 0.00000 0.00000 0.00001 0.00001 1.91179 A20 1.89546 0.00000 0.00000 0.00000 0.00000 1.89547 A21 1.91639 0.00000 -0.00002 0.00001 0.00000 1.91638 A22 1.92323 0.00000 0.00001 -0.00001 0.00000 1.92323 A23 1.87038 0.00000 0.00000 0.00001 0.00000 1.87038 A24 1.90628 0.00000 0.00001 -0.00001 0.00000 1.90629 A25 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A26 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A27 1.95019 0.00000 0.00000 -0.00001 -0.00001 1.95018 A28 1.93443 0.00000 -0.00001 -0.00001 -0.00002 1.93441 A29 1.88100 0.00000 0.00000 -0.00001 0.00000 1.88099 A30 1.91041 0.00000 0.00001 0.00002 0.00003 1.91044 A31 1.89754 0.00000 0.00000 0.00000 0.00000 1.89754 A32 1.88871 0.00000 0.00000 0.00001 0.00000 1.88871 A33 1.92676 0.00000 0.00001 0.00001 0.00002 1.92678 A34 1.92362 0.00000 -0.00001 0.00000 -0.00001 1.92361 A35 1.93226 0.00000 -0.00001 -0.00001 -0.00002 1.93224 A36 1.89560 0.00000 0.00000 0.00000 0.00000 1.89560 A37 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A38 1.88833 0.00000 0.00000 0.00000 0.00000 1.88833 A39 1.98020 0.00000 0.00000 0.00000 0.00000 1.98020 A40 2.14064 0.00000 0.00000 -0.00001 0.00000 2.14064 A41 2.16198 0.00000 -0.00001 0.00001 0.00000 2.16198 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10344 0.00000 0.00000 0.00000 -0.00001 2.10343 A44 2.24813 0.00000 0.00001 0.00000 0.00001 2.24814 A45 1.98883 0.00000 0.00000 0.00000 0.00000 1.98883 A46 2.08802 0.00000 0.00000 0.00000 0.00000 2.08802 A47 2.20626 0.00000 0.00000 0.00000 0.00000 2.20626 A48 2.11530 0.00000 0.00000 0.00001 0.00001 2.11531 A49 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A50 2.07147 0.00000 0.00000 -0.00001 0.00000 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A53 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07438 A54 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A55 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A56 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A59 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A60 2.09191 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A62 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A63 2.11013 0.00000 0.00000 0.00000 0.00000 2.11014 A64 2.08361 0.00000 0.00000 -0.00001 -0.00001 2.08360 A65 2.08942 0.00000 0.00000 0.00000 0.00000 2.08942 A66 2.10482 0.00000 -0.00001 0.00000 0.00000 2.10481 A67 2.13956 0.00000 0.00001 -0.00001 0.00000 2.13956 A68 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 A69 2.09410 0.00000 0.00000 0.00000 0.00001 2.09411 A70 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A71 2.09861 0.00000 0.00000 0.00000 -0.00001 2.09860 A72 2.06797 0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07500 0.00000 0.00000 0.00000 0.00001 2.07501 A74 2.14021 0.00000 0.00000 0.00000 -0.00001 2.14020 A75 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 A76 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A77 2.12078 0.00000 0.00000 0.00000 0.00000 2.12077 A78 2.08081 0.00000 0.00000 0.00000 0.00000 2.08082 A79 2.12042 0.00000 0.00000 0.00000 0.00000 2.12042 A80 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A81 2.08065 0.00000 0.00000 0.00000 0.00000 2.08066 A82 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A83 2.15202 0.00000 0.00000 0.00000 0.00000 2.15202 A84 3.14136 0.00000 0.00001 0.00000 0.00000 3.14136 A85 3.14191 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00101 0.00000 0.00000 -0.00001 -0.00001 0.00100 D2 3.11443 0.00000 0.00001 0.00002 0.00003 3.11446 D3 0.00596 0.00000 0.00000 0.00000 0.00000 0.00597 D4 -3.11479 0.00000 0.00000 -0.00002 -0.00002 -3.11481 D5 1.27498 0.00000 0.00008 0.00001 0.00008 1.27507 D6 -0.82549 0.00000 0.00007 0.00002 0.00009 -0.82540 D7 -2.92516 0.00000 0.00006 0.00002 0.00008 -2.92508 D8 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00007 D9 3.12529 0.00000 -0.00002 -0.00002 -0.00004 3.12525 D10 -0.00075 0.00000 0.00000 0.00006 0.00006 -0.00069 D11 -3.13164 0.00000 0.00000 0.00002 0.00002 -3.13162 D12 -3.12412 0.00000 0.00003 0.00003 0.00006 -3.12406 D13 0.02817 0.00000 0.00003 -0.00001 0.00002 0.02819 D14 -1.53703 0.00000 -0.00011 -0.00002 -0.00014 -1.53717 D15 2.60236 0.00000 -0.00013 -0.00001 -0.00014 2.60222 D16 0.56572 0.00000 -0.00013 -0.00001 -0.00014 0.56558 D17 1.58449 0.00000 -0.00014 0.00001 -0.00013 1.58436 D18 -0.55930 0.00000 -0.00016 0.00002 -0.00014 -0.55944 D19 -2.59594 0.00000 -0.00016 0.00003 -0.00013 -2.59608 D20 0.00056 0.00000 0.00000 0.00002 0.00002 0.00057 D21 3.13444 0.00000 0.00000 0.00002 0.00002 3.13446 D22 -0.00099 0.00000 0.00001 0.00001 0.00002 -0.00097 D23 -3.13474 0.00000 0.00000 0.00002 0.00001 -3.13472 D24 0.00100 0.00000 0.00000 -0.00004 -0.00005 0.00096 D25 3.13144 0.00000 -0.00001 0.00000 -0.00001 3.13143 D26 -0.00771 0.00000 0.00000 0.00001 0.00001 -0.00770 D27 -3.12074 0.00000 -0.00001 -0.00001 -0.00002 -3.12076 D28 0.01261 0.00000 0.00000 -0.00001 -0.00001 0.01259 D29 -3.14122 0.00000 0.00000 -0.00001 -0.00001 -3.14124 D30 0.94349 0.00000 -0.00001 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0.00585 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11881 0.00000 0.00000 -0.00002 -0.00002 -3.11883 D88 0.01403 0.00000 0.00000 -0.00001 -0.00002 0.01401 D89 3.13877 0.00000 -0.00001 0.00000 -0.00001 3.13876 D90 0.00026 0.00000 0.00000 0.00000 -0.00001 0.00025 D91 0.00590 0.00000 -0.00001 -0.00001 -0.00001 0.00589 D92 -3.13260 0.00000 0.00000 -0.00001 -0.00001 -3.13261 D93 3.14151 0.00000 0.00001 0.00001 0.00001 3.14152 D94 0.00345 0.00000 0.00000 0.00000 0.00001 0.00346 D95 -0.00317 0.00000 0.00000 0.00001 0.00001 -0.00316 D96 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13806 0.00000 0.00000 0.00000 0.00001 3.13807 D100 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D101 -3.13028 0.00000 0.00001 0.00001 0.00002 -3.13026 D102 0.01200 0.00000 0.00001 0.00001 0.00003 0.01203 D103 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D104 -3.14084 0.00000 0.00001 0.00000 0.00001 -3.14083 D105 -0.00847 0.00000 -0.00001 -0.00001 -0.00002 -0.00849 D106 3.13092 0.00000 0.00000 -0.00001 -0.00001 3.13091 D107 -3.13857 0.00000 -0.00001 0.00000 -0.00001 -3.13857 D108 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D109 3.14082 0.00000 0.00000 0.00000 -0.00001 3.14081 D110 -0.00091 0.00000 0.00000 0.00000 -0.00001 -0.00091 D111 -0.00146 0.00000 -0.00001 0.00000 -0.00002 -0.00148 D112 3.14000 0.00000 -0.00001 0.00000 -0.00002 3.13998 D113 -3.14088 0.00000 0.00000 0.00001 0.00001 -3.14087 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 0.00085 0.00000 0.00000 0.00001 0.00001 0.00086 D116 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13854 0.00000 0.00001 0.00000 0.00001 3.13855 D122 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00089 D123 -0.00359 0.00000 0.00001 0.00000 0.00001 -0.00358 D124 3.14017 0.00000 0.00000 0.00000 -0.00001 3.14017 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000801 0.000006 NO RMS Displacement 0.000130 0.000004 NO Predicted change in Energy=-1.466903D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977158 7.981930 6.709600 2 9 0 -1.990298 10.824578 2.785464 3 9 0 2.388180 9.336691 -0.083583 4 8 0 1.104680 8.427079 4.470548 5 7 0 1.120904 11.247343 5.075474 6 7 0 2.165357 10.973140 5.905323 7 7 0 2.661019 12.731713 4.557640 8 7 0 -0.490519 7.369537 6.505397 9 7 0 3.756873 4.161962 12.007817 10 6 0 3.056727 11.888208 5.553383 11 6 0 1.439256 12.295022 4.284572 12 6 0 -0.095084 10.449771 5.109820 13 6 0 -0.041655 9.199787 4.173211 14 6 0 -1.346429 8.339721 4.380565 15 6 0 -1.371810 7.107082 3.452714 16 6 0 -1.471206 7.890562 5.817776 17 6 0 -2.190350 7.270777 8.072077 18 6 0 -0.870225 7.017281 7.791424 19 6 0 2.973790 4.647152 11.295788 20 6 0 0.117855 6.414527 8.703635 21 6 0 -0.127975 6.321452 10.085730 22 6 0 0.801107 5.741252 10.937782 23 6 0 2.010402 5.243559 10.420346 24 6 0 2.271118 5.337051 9.042679 25 6 0 1.332273 5.916672 8.199044 26 6 0 0.080622 9.646670 2.713003 27 6 0 1.194103 9.282304 1.947360 28 6 0 1.298413 9.705835 0.628529 29 6 0 0.330489 10.490538 0.015376 30 6 0 -0.784922 10.861633 0.765539 31 6 0 -0.886608 10.438159 2.083512 32 1 0 4.022367 11.953342 6.036271 33 1 0 0.761936 12.702433 3.547852 34 1 0 0.928665 7.982769 5.324466 35 1 0 -2.204505 8.973511 4.145150 36 1 0 -2.740930 7.066345 8.978183 37 1 0 -1.045633 6.719145 10.504861 38 1 0 0.601092 5.677891 12.001552 39 1 0 3.202717 4.953700 8.641294 40 1 0 1.532131 5.980217 7.136235 41 1 0 1.970734 8.670393 2.386081 42 1 0 0.447788 10.800430 -1.016487 43 1 0 -1.574069 11.472615 0.342498 44 1 0 -0.935066 11.090112 4.839077 45 1 0 -0.223407 10.126072 6.142831 46 1 0 -0.492835 6.482284 3.625682 47 1 0 -2.267204 6.509741 3.642687 48 1 0 -1.382071 7.413025 2.404178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945036 0.000000 3 F 8.761824 5.442086 0.000000 4 O 4.676848 4.262206 4.818182 0.000000 5 N 5.488844 3.886188 5.645568 2.884457 0.000000 6 N 6.003304 5.198563 6.212455 3.109026 1.361880 7 N 7.679871 5.330341 5.756871 4.578172 2.200786 8 N 2.569066 5.293822 7.454613 2.793504 4.436073 9 N 9.381387 12.746459 13.223203 9.057360 10.257112 10 C 7.280358 5.853644 6.223550 4.118548 2.094401 11 C 6.632363 4.021365 5.360313 3.886839 1.350743 12 C 4.117753 3.022407 5.863188 2.437086 1.454623 13 C 4.066156 2.891885 4.903380 1.414062 2.521529 14 C 2.865606 3.022156 5.905071 2.454316 3.876197 15 C 3.734944 3.827209 5.622639 2.985194 5.097915 16 C 1.752595 4.251214 7.198068 2.956021 4.305581 17 C 1.726600 6.373209 9.578399 5.016499 5.979725 18 C 2.557353 6.388247 8.832474 4.112906 5.406885 19 C 8.219954 11.628773 12.321721 8.022800 9.256782 20 C 4.001503 7.675780 9.534601 4.789907 6.125828 21 C 4.719458 8.777259 10.901267 6.122366 7.136299 22 C 6.097003 10.004621 11.701131 7.009347 8.048973 23 C 6.792942 10.268631 11.279582 6.808467 8.087292 24 C 6.323215 9.350153 9.964913 5.640322 7.210636 25 C 5.005490 8.027071 9.022936 4.500624 6.182024 26 C 5.300393 2.383575 3.638929 2.371721 3.037369 27 C 6.462919 3.636129 2.356587 2.665687 3.694839 28 C 7.630975 4.088958 1.353130 4.053870 4.709891 29 C 7.876946 3.629191 2.361196 4.970493 5.177075 30 C 6.959199 2.352531 3.621468 4.819206 4.728264 31 C 5.639517 1.363887 4.078451 3.702379 3.692793 32 H 8.075817 6.927770 6.853470 4.837243 3.136885 33 H 6.801516 3.417948 5.211545 4.387197 2.140041 34 H 4.144158 4.800287 5.762837 0.978555 3.279695 35 H 2.855981 2.306746 6.253546 3.369744 4.134509 36 H 2.457757 7.282687 10.657290 6.079398 6.901134 37 H 4.441781 8.794093 11.434936 6.629768 7.394370 38 H 6.790966 10.869220 12.752685 8.032910 8.902783 39 H 7.147899 9.783933 9.797834 5.819041 7.527215 40 H 4.952026 7.403010 8.007778 3.643588 5.670843 41 H 6.606696 4.526565 2.591805 2.270298 3.820434 42 H 8.908794 4.516600 2.603452 6.014305 6.145308 43 H 7.395507 2.561500 4.521407 5.787209 5.451118 44 H 4.162907 2.324081 6.192820 3.374630 2.075480 45 H 3.535776 3.857684 6.797921 2.728905 2.050286 46 H 4.234542 4.669462 5.496047 2.654822 5.235631 47 H 3.475246 4.407870 6.599191 3.966250 5.998086 48 H 4.626512 3.486260 4.909606 3.388528 5.301198 6 7 8 9 10 6 N 0.000000 7 N 2.270355 0.000000 8 N 4.516605 6.517583 0.000000 9 N 9.282538 11.408184 7.655423 0.000000 10 C 1.325048 1.363668 5.823029 10.091819 0.000000 11 C 2.213917 1.325885 5.737290 11.452796 2.095613 12 C 2.452821 3.620534 3.404680 10.097351 3.492816 13 C 3.319019 4.463937 2.998397 10.059301 4.328100 14 C 4.646765 5.948159 2.487720 10.083270 5.775383 15 C 5.785607 7.008641 3.188171 10.400332 6.847183 16 C 4.768075 6.488449 1.306154 8.919186 6.045928 17 C 6.113469 8.106101 2.313799 7.779733 7.429422 18 C 5.331130 7.455319 1.386407 6.880469 6.644976 19 C 8.350378 10.529036 6.508507 1.164308 9.242023 20 C 5.727457 7.972691 2.472734 5.406859 6.965791 21 C 6.661334 8.912335 3.748160 4.842506 7.853233 22 C 7.386439 9.645312 4.895472 3.517909 8.477302 23 C 7.296406 9.532422 5.108934 2.596166 8.302619 24 C 6.451333 8.657288 4.265611 3.518571 7.463915 25 C 5.614539 7.840292 2.881289 4.844011 6.755184 26 C 4.036898 4.424774 4.460245 11.401333 4.685024 27 C 4.412225 4.567695 5.222292 11.575772 4.823226 28 C 5.495653 5.143010 6.572377 12.894447 5.666446 29 C 6.187982 5.575519 7.248109 13.986052 6.328932 30 C 5.927390 5.454516 6.725130 13.852881 6.223791 31 C 4.920054 4.895647 5.396888 12.627129 5.449086 32 H 2.103908 2.155337 6.449611 9.820155 1.081612 33 H 3.243102 2.151058 6.225391 12.388717 3.154550 34 H 3.287723 5.112881 1.945439 8.201494 4.453483 35 H 5.117852 6.161782 3.328851 10.977730 6.177308 36 H 6.984065 8.989920 3.357223 7.735345 8.282056 37 H 7.040077 9.233617 4.089850 5.644654 8.250194 38 H 8.224998 10.459996 5.853289 3.501005 9.283160 39 H 6.692930 8.801543 4.902888 3.502487 7.592359 40 H 5.181255 7.314796 2.533630 5.655779 6.303505 41 H 4.210176 4.656875 4.971796 10.774695 4.643869 42 H 7.133815 6.300726 8.320468 14.988389 7.152134 43 H 6.721443 6.106450 7.482690 14.762935 6.983575 44 H 3.280729 3.963065 4.100845 11.018366 4.132989 45 H 2.545610 4.197870 2.793078 9.263439 3.769861 46 H 5.694781 7.061919 3.013300 9.680088 6.748291 47 H 6.684986 7.989835 3.477207 10.572463 7.805313 48 H 6.125086 7.019432 4.197232 11.366972 7.046111 11 12 13 14 15 11 C 0.000000 12 C 2.537752 0.000000 13 C 3.433071 1.562866 0.000000 14 C 4.838767 2.559295 1.576435 0.000000 15 C 5.958927 3.943299 2.582217 1.543033 0.000000 16 C 5.497342 2.990730 2.542101 1.510923 2.493439 17 C 7.263765 4.824014 4.851713 3.934731 4.694179 18 C 6.744350 4.424232 4.305963 3.689116 4.368530 19 C 10.488178 9.019678 8.974992 8.950959 9.297812 20 C 7.473583 5.407776 5.320512 4.953729 5.501900 21 C 8.473086 6.465585 6.576484 6.173083 6.794207 22 C 9.360788 7.545758 7.644026 7.372995 7.912857 23 C 9.364671 7.729127 7.673941 7.571888 7.966177 24 C 8.470239 6.870677 6.631845 6.621026 6.903018 25 C 7.484510 5.668302 5.373439 5.256177 5.590777 26 C 3.365930 2.533885 1.531948 2.554477 3.017654 27 C 3.820881 3.609174 2.547218 3.641875 3.685321 28 C 4.482229 4.751552 3.823172 4.789492 4.675429 29 C 4.765665 5.112351 4.369454 5.147130 5.114772 30 C 4.402858 4.417950 3.863471 4.443393 4.654246 31 C 3.701655 3.128128 2.571839 3.145049 3.634035 32 H 3.139691 4.480227 5.250650 6.680090 7.697932 33 H 1.080510 2.872057 3.647651 4.916490 5.989146 34 H 4.465156 2.679596 1.935986 2.488859 3.092324 35 H 4.932430 2.749471 2.174835 1.092430 2.157871 36 H 8.175757 5.780338 5.909773 4.970333 5.692711 37 H 8.715336 6.627789 6.873962 6.342220 7.070338 38 H 10.200035 8.411389 8.608123 8.304072 8.889182 39 H 8.716985 7.318033 6.965555 7.093214 7.244633 40 H 6.929457 5.170213 4.649940 4.631100 4.824006 41 H 4.126097 3.853900 2.742954 3.884698 3.841125 42 H 5.596252 6.160301 5.452943 6.196973 6.076637 43 H 5.029555 5.095190 4.710457 5.115939 5.363975 44 H 2.719685 1.090371 2.194286 2.818530 4.239963 45 H 3.304833 1.090119 2.184133 2.749147 4.203553 46 H 6.160766 4.254624 2.808589 2.179114 1.092194 47 H 6.900677 4.732275 3.531412 2.177410 1.092994 48 H 5.943876 4.265989 2.849336 2.183149 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446053 0.000000 18 C 2.240331 1.373229 0.000000 19 C 7.764426 6.629032 5.716164 0.000000 20 C 3.609983 2.541622 1.473684 4.242551 0.000000 21 C 4.741499 3.034701 2.509772 3.726724 1.406870 22 C 5.999784 4.415941 3.784333 2.458816 2.431368 23 C 6.349163 5.222098 4.284313 1.431858 2.810694 24 C 5.561062 4.958434 3.775825 2.458903 2.431553 25 C 4.174467 3.776056 2.495695 3.727745 1.406160 26 C 3.889948 6.286641 5.797253 10.345520 6.807040 27 C 4.901116 7.280997 6.598853 10.585133 7.418201 28 C 6.155834 8.573645 7.952256 11.924243 8.799646 29 C 6.608618 9.035039 8.600707 12.976129 9.599215 30 C 5.901131 8.261657 8.009330 12.791944 9.143584 31 C 4.558150 6.898910 6.654542 11.545755 7.811823 32 H 6.836173 8.041690 7.168173 9.063247 7.282754 33 H 5.770058 7.660776 7.279615 11.393435 8.156880 34 H 2.451782 4.217173 3.202194 7.139016 3.812555 35 H 2.123248 4.280217 4.347694 9.831772 5.720274 36 H 3.504241 1.079796 2.215929 6.624335 2.944977 37 H 4.849959 2.744652 2.735397 4.590695 2.165852 38 H 6.886902 5.076437 4.656599 2.681459 3.413562 39 H 6.200239 5.897290 4.644298 2.681924 3.413836 40 H 3.795759 4.049471 2.697423 4.599709 2.155352 41 H 4.922561 7.183599 6.326259 9.827281 6.959423 42 H 7.671833 10.100506 9.676191 13.994129 10.668916 43 H 6.543726 8.819390 8.708151 13.683732 9.917432 44 H 3.388572 5.159007 5.030756 9.923710 6.156667 45 H 2.580729 3.967816 3.577822 8.172735 4.522139 46 H 2.783115 4.824283 4.216876 8.614855 5.114991 47 H 2.696534 4.494950 4.406945 9.460825 5.595602 48 H 3.447991 5.727009 5.425958 10.280287 6.552094 21 22 23 24 25 21 C 0.000000 22 C 1.387739 0.000000 23 C 2.417950 1.406355 0.000000 24 C 2.795112 2.432227 1.405232 0.000000 25 C 2.419868 2.795282 2.418082 1.388925 0.000000 26 C 8.090592 9.133366 9.083753 7.964665 6.751011 27 C 8.760571 9.670636 9.421746 8.189539 7.101417 28 C 10.145309 11.056489 10.784179 9.530496 8.465908 29 C 10.908873 11.919571 11.773543 10.574341 9.428481 30 C 10.388012 11.498188 11.514855 10.410161 9.175628 31 C 9.030963 10.164026 10.241061 9.188174 7.922563 32 H 8.083417 8.543500 8.263734 7.475337 6.953817 33 H 9.178927 10.152371 10.218837 9.312337 8.246540 34 H 5.152290 6.045658 5.885695 4.756796 3.562983 35 H 6.829047 8.100682 8.429476 7.565767 6.187658 36 H 2.934119 4.259334 5.289380 5.302381 4.303463 37 H 1.084401 2.134044 3.394680 3.879304 3.408107 38 H 2.148507 1.084263 2.162178 3.414687 3.879524 39 H 3.879517 3.414942 2.161170 1.084410 2.149758 40 H 3.401752 3.878564 3.399528 2.143430 1.083302 41 H 8.319056 9.114795 8.734653 7.450617 6.463833 42 H 11.985490 12.985556 12.811000 11.591371 10.467063 43 H 11.115585 12.278031 12.377907 11.319177 10.051897 44 H 7.135747 8.295711 8.602821 7.813297 6.572267 45 H 5.480027 6.577829 6.864836 6.129152 4.936315 46 H 6.472342 7.462588 7.346298 6.188284 4.956468 47 H 6.791507 7.951322 8.114049 7.150628 5.836810 48 H 7.859423 8.965685 8.970753 7.856536 6.571698 26 27 28 29 30 26 C 0.000000 27 C 1.399575 0.000000 28 C 2.414860 1.389091 0.000000 29 C 2.837559 2.436847 1.388738 0.000000 30 C 2.453145 2.794194 2.386405 1.394489 0.000000 31 C 1.399375 2.384092 2.725361 2.400262 1.388064 32 H 5.648203 5.643822 6.458706 7.212555 7.216819 33 H 3.240193 3.800740 4.217802 4.190109 3.677306 34 H 3.210527 3.628236 5.015726 5.901963 5.657567 35 H 2.779567 4.059085 5.017306 5.077657 4.123347 36 H 7.339735 8.356281 9.643647 10.074256 9.256225 37 H 8.399518 9.209617 10.580965 11.231493 10.586906 38 H 10.114308 10.697207 12.085373 12.919103 12.451514 39 H 8.180224 8.220712 9.508605 10.644846 10.622262 40 H 5.925769 6.159746 7.502340 8.514317 8.353606 41 H 2.152328 1.081697 2.147824 3.409337 3.875736 42 H 3.921106 3.412635 2.151227 1.083758 2.167703 43 H 3.419265 3.877604 3.384446 2.167677 1.083981 44 H 2.763212 4.020393 4.963201 5.022869 4.082702 45 H 3.476489 4.508132 5.735857 6.163225 5.456337 46 H 3.342928 3.674593 4.752134 5.456948 5.238743 47 H 4.027024 4.747829 5.658073 5.979309 5.423477 48 H 2.687753 3.215518 3.949038 4.255623 3.864534 31 32 33 34 35 31 C 0.000000 32 H 6.482138 0.000000 33 H 3.160526 4.169386 0.000000 34 H 4.452858 5.083612 5.045730 0.000000 35 H 2.851736 7.157490 4.802228 3.491290 0.000000 36 H 7.895830 8.847585 8.574617 5.258841 5.223336 37 H 9.207360 8.546914 9.352380 5.686043 6.846245 38 H 11.101392 9.309725 10.992502 7.071296 8.969700 39 H 9.476622 7.513518 9.588713 5.034671 8.100138 40 H 7.159159 6.564253 7.658844 2.767109 5.645250 41 H 3.373566 5.320793 4.366721 3.192623 4.540795 42 H 3.394384 7.990508 4.954745 6.955440 6.083978 43 H 2.138652 7.998140 4.152549 6.577440 4.593815 44 H 2.832054 5.172483 2.673322 3.655774 2.563789 45 H 4.124961 4.623513 3.787143 2.567243 3.040373 46 H 4.264070 7.492026 6.345924 2.675441 3.066899 47 H 4.446295 8.655676 6.894499 3.900227 2.515266 48 H 3.082166 7.938169 5.820875 3.767253 2.478406 36 37 38 39 40 36 H 0.000000 37 H 2.307667 0.000000 38 H 4.715683 2.456826 0.000000 39 H 6.316937 4.963684 4.310944 0.000000 40 H 4.778231 4.305639 4.962815 2.471800 0.000000 41 H 8.260058 8.878087 10.163083 7.379653 5.476622 42 H 11.135742 12.313759 13.990470 11.620956 9.532950 43 H 9.764827 11.231578 13.200139 11.583779 9.271989 44 H 6.048475 7.156724 9.107852 8.320677 6.121685 45 H 4.872276 5.595580 7.402075 6.688354 4.610519 46 H 5.834751 6.905418 8.485217 6.414829 4.083692 47 H 5.385327 6.973201 8.876357 7.571484 5.188470 48 H 6.721922 8.137305 9.952548 8.122203 5.739153 41 42 43 44 45 41 H 0.000000 42 H 4.293471 0.000000 43 H 4.959265 2.527167 0.000000 44 H 4.507317 6.023606 4.557835 0.000000 45 H 4.587638 7.222264 6.105844 1.770764 0.000000 46 H 3.520454 6.409438 6.070565 4.785392 4.436870 47 H 4.920120 6.891233 6.000150 4.917900 4.848265 48 H 3.580866 5.150131 4.557154 4.432778 4.762421 46 47 48 46 H 0.000000 47 H 1.774662 0.000000 48 H 1.774568 1.770109 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268799 0.0712151 0.0648094 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0289642321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= -0.000237 0.000050 -0.000014 Rot= 1.000000 -0.000001 -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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3667 731. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 5.96D-15 for 3667 731. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399389 A.U. after 5 cycles NFock= 5 Conv=0.65D-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 0.000000899 0.000002121 0.000001625 2 9 0.000000613 0.000002004 0.000000376 3 9 -0.000001793 -0.000000631 -0.000001125 4 8 -0.000002746 -0.000000303 0.000000520 5 7 -0.000002465 0.000004365 -0.000000207 6 7 0.000005746 -0.000002235 -0.000003462 7 7 0.000001025 0.000001547 -0.000000893 8 7 -0.000000895 -0.000000151 0.000001961 9 7 -0.000000732 -0.000003223 -0.000002711 10 6 0.000001046 -0.000006352 0.000003482 11 6 0.000006692 -0.000003560 -0.000001094 12 6 0.000000093 -0.000003123 0.000002319 13 6 0.000002539 0.000003567 -0.000002542 14 6 -0.000004051 -0.000002238 0.000002242 15 6 -0.000000183 0.000004003 0.000001898 16 6 0.000001896 0.000001591 -0.000000313 17 6 -0.000001362 0.000001838 0.000000299 18 6 0.000002146 0.000001235 -0.000002285 19 6 0.000001724 -0.000003693 -0.000000658 20 6 -0.000000055 -0.000000761 0.000000936 21 6 0.000000587 0.000000263 -0.000002802 22 6 0.000002998 -0.000002296 -0.000001149 23 6 -0.000001973 -0.000001278 -0.000000740 24 6 -0.000000724 -0.000001980 -0.000001148 25 6 -0.000002067 -0.000000984 -0.000000019 26 6 -0.000002022 0.000001171 0.000001652 27 6 -0.000000603 0.000000359 -0.000001578 28 6 -0.000001174 -0.000000919 0.000001685 29 6 -0.000001738 0.000001370 0.000000159 30 6 0.000000600 0.000001237 -0.000000131 31 6 -0.000000252 0.000000972 0.000003798 32 1 0.000003362 -0.000001839 -0.000001587 33 1 0.000000900 -0.000000354 0.000000019 34 1 0.000000909 -0.000000679 -0.000000677 35 1 -0.000000656 0.000002973 0.000000881 36 1 0.000000381 0.000001743 0.000001708 37 1 0.000000450 0.000000560 0.000000509 38 1 0.000001146 -0.000001344 -0.000000350 39 1 -0.000001088 -0.000002700 -0.000001592 40 1 -0.000001498 -0.000000559 -0.000001845 41 1 -0.000001041 -0.000001007 -0.000000931 42 1 -0.000001466 0.000001074 -0.000000087 43 1 -0.000000587 0.000002416 0.000001077 44 1 0.000001368 0.000001376 -0.000000107 45 1 0.000002261 0.000000778 0.000001489 46 1 -0.000002347 0.000000421 -0.000000078 47 1 -0.000003390 0.000001102 0.000001061 48 1 -0.000002475 0.000002121 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006692 RMS 0.000001972 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 0.000002662 RMS 0.000000722 Search for a local minimum. Step number 20 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.08D-09 DEPred=-1.47D-09 R= 1.42D+00 Trust test= 1.42D+00 RLast= 7.11D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00066 0.00223 0.00234 0.00363 0.00428 Eigenvalues --- 0.00796 0.00909 0.01249 0.01535 0.01581 Eigenvalues --- 0.01739 0.01814 0.01931 0.01997 0.02020 Eigenvalues --- 0.02082 0.02091 0.02117 0.02128 0.02129 Eigenvalues --- 0.02134 0.02163 0.02164 0.02167 0.02188 Eigenvalues --- 0.02195 0.02216 0.02224 0.02237 0.02312 Eigenvalues --- 0.02422 0.02438 0.03036 0.03630 0.04363 Eigenvalues --- 0.04617 0.04794 0.05122 0.05445 0.05538 Eigenvalues --- 0.05568 0.05932 0.06607 0.06701 0.06842 Eigenvalues --- 0.07366 0.08384 0.08484 0.09751 0.12442 Eigenvalues --- 0.14662 0.15758 0.15927 0.15965 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16038 0.16106 0.16271 0.17107 0.18173 Eigenvalues --- 0.18991 0.19207 0.20294 0.21995 0.22014 Eigenvalues --- 0.22216 0.22848 0.23036 0.23365 0.23660 Eigenvalues --- 0.23929 0.24230 0.24659 0.24838 0.24982 Eigenvalues --- 0.24998 0.25153 0.25302 0.25781 0.26323 Eigenvalues --- 0.26995 0.28209 0.28705 0.29377 0.29772 Eigenvalues --- 0.31642 0.32100 0.33906 0.34384 0.34482 Eigenvalues --- 0.34587 0.34835 0.34949 0.35218 0.35354 Eigenvalues --- 0.35387 0.35406 0.35467 0.35476 0.35511 Eigenvalues --- 0.35715 0.35870 0.35950 0.36216 0.37182 Eigenvalues --- 0.37384 0.38395 0.40849 0.41279 0.41881 Eigenvalues --- 0.42425 0.43343 0.44797 0.45186 0.45791 Eigenvalues --- 0.46001 0.46192 0.46449 0.46976 0.47232 Eigenvalues --- 0.47434 0.48469 0.49479 0.49757 0.50955 Eigenvalues --- 0.51419 0.51862 0.53102 0.54325 0.58889 Eigenvalues --- 0.63194 0.63562 1.26270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.02445284D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.85465 0.42001 -0.38794 -0.08510 0.19837 Iteration 1 RMS(Cart)= 0.00004863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31192 0.00000 0.00000 0.00000 0.00000 3.31192 R2 3.26280 0.00000 0.00000 0.00000 0.00000 3.26280 R3 2.57737 0.00000 0.00000 0.00000 0.00000 2.57737 R4 2.55705 0.00000 0.00000 0.00000 0.00000 2.55704 R5 2.67219 0.00000 0.00000 0.00000 0.00000 2.67219 R6 1.84920 0.00000 0.00000 0.00000 0.00000 1.84920 R7 2.57358 0.00000 0.00000 0.00000 0.00000 2.57358 R8 2.55253 0.00000 0.00000 0.00000 0.00000 2.55253 R9 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R10 2.50398 0.00000 0.00000 0.00000 -0.00001 2.50397 R11 2.57696 0.00000 0.00000 0.00000 0.00001 2.57697 R12 2.50556 0.00000 0.00000 0.00000 0.00000 2.50556 R13 2.46827 0.00000 0.00000 0.00000 0.00000 2.46828 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R15 2.20022 0.00000 0.00000 0.00000 0.00000 2.20022 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95339 0.00000 0.00000 -0.00001 0.00000 2.95339 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97903 0.00000 0.00001 0.00000 0.00001 2.97904 R22 2.89496 0.00000 0.00000 0.00000 -0.00001 2.89496 R23 2.91591 0.00000 0.00000 -0.00001 -0.00001 2.91590 R24 2.85523 0.00000 0.00000 0.00000 -0.00001 2.85522 R25 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.70582 0.00000 0.00000 0.00000 0.00000 2.70582 R33 2.65860 0.00000 0.00000 0.00000 0.00000 2.65860 R34 2.65726 0.00000 0.00000 0.00000 0.00000 2.65725 R35 2.62245 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65763 0.00000 0.00000 0.00000 0.00000 2.65762 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65550 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62469 0.00000 0.00000 0.00000 0.00000 2.62469 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04715 R43 2.64481 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62500 0.00000 0.00000 0.00000 0.00000 2.62500 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62434 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62306 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55930 0.00000 0.00000 0.00000 0.00000 1.55930 A2 1.86062 0.00000 0.00001 0.00001 0.00001 1.86064 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11335 0.00000 -0.00001 -0.00001 -0.00001 2.11333 A5 2.26026 0.00000 0.00001 0.00000 0.00001 2.26028 A6 1.78751 0.00000 0.00000 -0.00001 0.00000 1.78751 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96497 0.00000 0.00000 0.00000 0.00000 1.96497 A9 2.01076 0.00000 0.00000 0.00001 0.00000 2.01076 A10 2.12185 0.00000 0.00000 0.00000 0.00001 2.12186 A11 2.15055 0.00000 0.00000 -0.00001 -0.00001 2.15054 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93056 A13 2.14593 0.00000 -0.00001 0.00000 -0.00001 2.14592 A14 2.20665 0.00000 0.00001 0.00000 0.00001 2.20666 A15 1.97774 0.00000 0.00000 0.00000 -0.00001 1.97773 A16 1.89243 0.00000 0.00000 -0.00001 0.00000 1.89243 A17 1.85833 0.00000 -0.00001 0.00000 -0.00001 1.85833 A18 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A19 1.91179 0.00000 0.00000 0.00001 0.00001 1.91180 A20 1.89547 0.00000 0.00000 0.00000 0.00001 1.89547 A21 1.91638 0.00000 0.00000 0.00001 0.00000 1.91639 A22 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A23 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A24 1.90629 0.00000 0.00000 0.00000 0.00000 1.90628 A25 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A26 1.92899 0.00000 0.00001 0.00000 0.00001 1.92900 A27 1.95018 0.00000 0.00000 -0.00001 -0.00001 1.95018 A28 1.93441 0.00000 -0.00001 -0.00001 -0.00001 1.93440 A29 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A30 1.91044 0.00000 0.00001 0.00001 0.00001 1.91045 A31 1.89754 0.00000 0.00000 0.00000 0.00000 1.89754 A32 1.88871 0.00000 0.00000 0.00001 0.00000 1.88871 A33 1.92678 0.00000 0.00001 0.00000 0.00001 1.92679 A34 1.92361 0.00000 0.00000 0.00000 0.00000 1.92361 A35 1.93224 0.00000 0.00000 0.00000 -0.00001 1.93224 A36 1.89560 0.00000 0.00000 0.00000 0.00000 1.89560 A37 1.89632 0.00000 0.00000 0.00000 0.00000 1.89633 A38 1.88833 0.00000 0.00000 0.00000 0.00000 1.88833 A39 1.98020 0.00000 0.00000 0.00000 0.00000 1.98020 A40 2.14064 0.00000 -0.00001 0.00000 -0.00001 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-0.00358 D124 3.14017 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.400646D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977142 7.981965 6.709608 2 9 0 -1.990319 10.824544 2.785448 3 9 0 2.388236 9.336763 -0.083538 4 8 0 1.104670 8.427059 4.470541 5 7 0 1.120877 11.247331 5.075466 6 7 0 2.165352 10.973105 5.905280 7 7 0 2.660966 12.731733 4.557646 8 7 0 -0.490521 7.369502 6.505385 9 7 0 3.756879 4.161960 12.007813 10 6 0 3.056698 11.888202 5.553364 11 6 0 1.439217 12.295015 4.284566 12 6 0 -0.095101 10.449741 5.109831 13 6 0 -0.041664 9.199769 4.173210 14 6 0 -1.346440 8.339692 4.380556 15 6 0 -1.371806 7.107065 3.452697 16 6 0 -1.471206 7.890538 5.817766 17 6 0 -2.190337 7.270821 8.072088 18 6 0 -0.870221 7.017286 7.791422 19 6 0 2.973794 4.647149 11.295784 20 6 0 0.117855 6.414528 8.703635 21 6 0 -0.127941 6.321521 10.085740 22 6 0 0.801143 5.741316 10.937791 23 6 0 2.010403 5.243554 10.420343 24 6 0 2.271084 5.336978 9.042665 25 6 0 1.332238 5.916603 8.199032 26 6 0 0.080621 9.646669 2.713011 27 6 0 1.194121 9.282329 1.947380 28 6 0 1.298451 9.705880 0.628558 29 6 0 0.330525 10.490578 0.015398 30 6 0 -0.784904 10.861645 0.765547 31 6 0 -0.886608 10.438153 2.083515 32 1 0 4.022343 11.953345 6.036240 33 1 0 0.761875 12.702426 3.547865 34 1 0 0.928669 7.982738 5.324454 35 1 0 -2.204517 8.973481 4.145143 36 1 0 -2.740909 7.066424 8.978208 37 1 0 -1.045571 6.719270 10.504879 38 1 0 0.601155 5.678008 12.001569 39 1 0 3.202657 4.953574 8.641271 40 1 0 1.532065 5.980102 7.136214 41 1 0 1.970752 8.670419 2.386104 42 1 0 0.447837 10.800485 -1.016458 43 1 0 -1.574052 11.472619 0.342498 44 1 0 -0.935094 11.090072 4.839099 45 1 0 -0.223398 10.126041 6.142845 46 1 0 -0.492822 6.482276 3.625646 47 1 0 -2.267191 6.509708 3.642668 48 1 0 -1.382084 7.413025 2.404166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945008 0.000000 3 F 8.761826 5.442088 0.000000 4 O 4.676828 4.262210 4.818167 0.000000 5 N 5.488788 3.886190 5.645511 2.884464 0.000000 6 N 6.003258 5.198560 6.212346 3.108999 1.361881 7 N 7.679811 5.330339 5.756805 4.578195 2.200787 8 N 2.569066 5.293831 7.454614 2.793502 4.436083 9 N 9.381388 12.746463 13.223182 9.057359 10.257116 10 C 7.280303 5.853640 6.223451 4.118547 2.094398 11 C 6.632304 4.021363 5.360245 3.886849 1.350743 12 C 4.117689 3.022431 5.863170 2.437085 1.454624 13 C 4.066128 2.891891 4.903375 1.414061 2.521523 14 C 2.865596 3.022158 5.905090 2.454317 3.876199 15 C 3.734973 3.827196 5.622671 2.985184 5.097907 16 C 1.752594 4.251214 7.198073 2.956012 4.305573 17 C 1.726598 6.373188 9.578397 5.016483 5.979675 18 C 2.557351 6.388240 8.832469 4.112895 5.406863 19 C 8.219954 11.628777 12.321702 8.022798 9.256785 20 C 4.001501 7.675779 9.534595 4.789904 6.125819 21 C 4.719458 8.777239 10.901240 6.122343 7.136245 22 C 6.097005 10.004608 11.701103 7.009328 8.048931 23 C 6.792941 10.268634 11.279567 6.808466 8.087293 24 C 6.323210 9.350172 9.964918 5.640341 7.210681 25 C 5.005483 8.027090 9.022948 4.500647 6.182071 26 C 5.300372 2.383576 3.638930 2.371716 3.037342 27 C 6.462909 3.636130 2.356587 2.665676 3.694797 28 C 7.630973 4.088960 1.353129 4.053858 4.709840 29 C 7.876943 3.629190 2.361197 4.970483 5.177028 30 C 6.959190 2.352531 3.621468 4.819199 4.728230 31 C 5.639497 1.363887 4.078453 3.702375 3.692768 32 H 8.075770 6.927766 6.853356 4.837243 3.136885 33 H 6.801443 3.417937 5.211509 4.387209 2.140035 34 H 4.144154 4.800303 5.762820 0.978552 3.279711 35 H 2.855964 2.306748 6.253567 3.369745 4.134506 36 H 2.457756 7.282659 10.657289 6.079381 6.901070 37 H 4.441784 8.794057 11.434897 6.629730 7.394279 38 H 6.790970 10.869198 12.752645 8.032882 8.902717 39 H 7.147894 9.783964 9.797853 5.819075 7.527294 40 H 4.952009 7.403039 8.007810 3.643636 5.670931 41 H 6.606687 4.526568 2.591802 2.270287 3.820397 42 H 8.908795 4.516600 2.603454 6.014295 6.145258 43 H 7.395500 2.561500 4.521407 5.787203 5.451090 44 H 4.162822 2.324110 6.192816 3.374628 2.075480 45 H 3.535730 3.857724 6.797900 2.728902 2.050284 46 H 4.234588 4.669446 5.496057 2.654809 5.235624 47 H 3.475297 4.407868 6.599232 3.966240 5.998082 48 H 4.626525 3.486229 4.909659 3.388527 5.301185 6 7 8 9 10 6 N 0.000000 7 N 2.270357 0.000000 8 N 4.516608 6.517598 0.000000 9 N 9.282541 11.408200 7.655419 0.000000 10 C 1.325045 1.363672 5.823037 10.091828 0.000000 11 C 2.213918 1.325884 5.737300 11.452802 2.095612 12 C 2.452814 3.620539 3.404674 10.097331 3.492810 13 C 3.318992 4.463942 2.998398 10.059297 4.328087 14 C 4.646755 5.948167 2.487722 10.083271 5.775381 15 C 5.785579 7.008642 3.188172 10.400340 6.847169 16 C 4.768064 6.488445 1.306155 8.919184 6.045919 17 C 6.113427 8.106048 2.313800 7.779738 7.429371 18 C 5.331110 7.455299 1.386405 6.880472 6.644954 19 C 8.350380 10.529049 6.508503 1.164308 9.242030 20 C 5.727449 7.972686 2.472732 5.406861 6.965782 21 C 6.661282 8.912275 3.748155 4.842509 7.853171 22 C 7.386397 9.645264 4.895469 3.517909 8.477252 23 C 7.296407 9.532433 5.108931 2.596167 8.302624 24 C 6.451379 8.657356 4.265608 3.518573 7.463977 25 C 5.614588 7.840358 2.881286 4.844013 6.755244 26 C 4.036845 4.424758 4.460246 11.401326 4.684987 27 C 4.412141 4.567660 5.222292 11.575760 4.823162 28 C 5.495559 5.142954 6.572380 12.894431 5.666363 29 C 6.187902 5.575460 7.248114 13.986040 6.328857 30 C 5.927334 5.454472 6.725136 13.852873 6.223737 31 C 4.920012 4.895623 5.396891 12.627124 5.449051 32 H 2.103909 2.155336 6.449624 9.820174 1.081612 33 H 3.243101 2.151062 6.225392 12.388718 3.154552 34 H 3.287710 5.112905 1.945445 8.201488 4.453488 35 H 5.117845 6.161781 3.328854 10.977730 6.177302 36 H 6.984013 8.989847 3.357224 7.735352 8.281989 37 H 7.039990 9.233510 4.089845 5.644658 8.250089 38 H 8.224932 10.459916 5.853285 3.501004 9.283078 39 H 6.693012 8.801658 4.902885 3.502487 7.592466 40 H 5.181345 7.314913 2.533621 5.655785 6.303615 41 H 4.210087 4.656852 4.971794 10.774681 4.643807 42 H 7.133731 6.300659 8.320474 14.988376 7.152052 43 H 6.721399 6.106408 7.482699 14.762931 6.983528 44 H 3.280731 3.963070 4.100828 11.018339 4.132988 45 H 2.545600 4.197862 2.793080 9.263407 3.769844 46 H 5.694750 7.061921 3.013316 9.680111 6.748276 47 H 6.684966 7.989839 3.477204 10.572463 7.805303 48 H 6.125053 7.019430 4.197234 11.366987 7.046094 11 12 13 14 15 11 C 0.000000 12 C 2.537761 0.000000 13 C 3.433068 1.562865 0.000000 14 C 4.838768 2.559297 1.576441 0.000000 15 C 5.958917 3.943293 2.582214 1.543028 0.000000 16 C 5.497334 2.990712 2.542094 1.510920 2.493444 17 C 7.263712 4.823952 4.851690 3.934725 4.694208 18 C 6.744328 4.424193 4.305949 3.689112 4.368545 19 C 10.488182 9.019657 8.974988 8.950960 9.297820 20 C 7.473574 5.407747 5.320505 4.953729 5.501913 21 C 8.473030 6.465520 6.576456 6.173077 6.794228 22 C 9.360743 7.545703 7.644003 7.372991 7.912877 23 C 9.364674 7.729105 7.673936 7.571888 7.966185 24 C 8.470289 6.870689 6.631859 6.621030 6.903014 25 C 7.484560 5.668316 5.373456 5.256181 5.590774 26 C 3.365904 2.533881 1.531944 2.554486 3.017659 27 C 3.820836 3.609161 2.547214 3.641890 3.685341 28 C 4.482168 4.751539 3.823167 4.789510 4.675454 29 C 4.765604 5.112344 4.369451 5.147147 5.114793 30 C 4.402812 4.417951 3.863470 4.443406 4.654256 31 C 3.701625 3.128131 2.571838 3.145056 3.634037 32 H 3.139688 4.480223 5.250639 6.680090 7.697920 33 H 1.080511 2.872061 3.647648 4.916484 5.989134 34 H 4.465172 2.679603 1.935994 2.488871 3.092324 35 H 4.932426 2.749473 2.174840 1.092431 2.157869 36 H 8.175689 5.780266 5.909745 4.970328 5.692747 37 H 8.715240 6.627696 6.873918 6.342210 7.070367 38 H 10.199964 8.411317 8.608090 8.304067 8.889207 39 H 8.717073 7.318069 6.965584 7.093220 7.244622 40 H 6.929549 5.170258 4.649976 4.631102 4.823983 41 H 4.126062 3.853885 2.742950 3.884712 3.841145 42 H 5.596187 6.160294 5.452940 6.196991 6.076660 43 H 5.029515 5.095197 4.710458 5.115951 5.363982 44 H 2.719697 1.090371 2.194282 2.818520 4.239950 45 H 3.304836 1.090120 2.184141 2.749169 4.203565 46 H 6.160754 4.254618 2.808583 2.179116 1.092193 47 H 6.900672 4.732273 3.531413 2.177408 1.092995 48 H 5.943860 4.265981 2.849333 2.183140 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446052 0.000000 18 C 2.240328 1.373230 0.000000 19 C 7.764424 6.629036 5.716166 0.000000 20 C 3.609981 2.541621 1.473684 4.242553 0.000000 21 C 4.741495 3.034706 2.509773 3.726727 1.406868 22 C 5.999782 4.415947 3.784336 2.458816 2.431368 23 C 6.349161 5.222100 4.284314 1.431859 2.810695 24 C 5.561059 4.958432 3.775823 2.458905 2.431553 25 C 4.174464 3.776051 2.495691 3.727747 1.406158 26 C 3.889944 6.286622 5.797242 10.345513 6.807033 27 C 4.901116 7.280987 6.598845 10.585122 7.418195 28 C 6.155838 8.573639 7.952250 11.924229 8.799641 29 C 6.608624 9.035033 8.600702 12.976118 9.599212 30 C 5.901135 8.261646 8.009325 12.791938 9.143581 31 C 4.558149 6.898892 6.654532 11.545750 7.811818 32 H 6.836169 8.041647 7.168160 9.063264 7.282755 33 H 5.770040 7.660711 7.279583 11.393434 8.156862 34 H 2.451786 4.217170 3.202192 7.139011 3.812554 35 H 2.123247 4.280204 4.347688 9.831771 5.720271 36 H 3.504241 1.079796 2.215931 6.624341 2.944977 37 H 4.849955 2.744662 2.735400 4.590699 2.165850 38 H 6.886900 5.076445 4.656603 2.681458 3.413562 39 H 6.200236 5.897286 4.644296 2.681923 3.413836 40 H 3.795749 4.049456 2.697411 4.599714 2.155348 41 H 4.922560 7.183590 6.326250 9.827269 6.959417 42 H 7.671840 10.100503 9.676188 13.994118 10.668914 43 H 6.543733 8.819381 8.708148 13.683729 9.917432 44 H 3.388542 5.158927 5.030706 9.923681 6.156627 45 H 2.580731 3.967759 3.577784 8.172703 4.522105 46 H 2.783133 4.824335 4.216913 8.614879 5.115026 47 H 2.696541 4.494993 4.406962 9.460826 5.595613 48 H 3.447989 5.727027 5.425969 10.280303 6.552108 21 22 23 24 25 21 C 0.000000 22 C 1.387742 0.000000 23 C 2.417951 1.406353 0.000000 24 C 2.795112 2.432225 1.405233 0.000000 25 C 2.419865 2.795280 2.418083 1.388925 0.000000 26 C 8.090565 9.133342 9.083746 7.964677 6.751027 27 C 8.760544 9.670610 9.421737 8.189550 7.101433 28 C 10.145283 11.056463 10.784168 9.530504 8.465922 29 C 10.908849 11.919548 11.773535 10.574351 9.428496 30 C 10.387989 11.498168 11.514850 10.410172 9.175643 31 C 9.030937 10.164004 10.241056 9.188187 7.922578 32 H 8.083362 8.543455 8.263749 7.475413 6.953890 33 H 9.178864 10.152320 10.218833 9.312377 8.246579 34 H 5.152272 6.045642 5.885692 4.756808 3.563002 35 H 6.829037 8.100676 8.429474 7.565770 6.187662 36 H 2.934129 4.259344 5.289383 5.302378 4.303456 37 H 1.084402 2.134047 3.394681 3.879304 3.408105 38 H 2.148509 1.084263 2.162175 3.414685 3.879523 39 H 3.879516 3.414939 2.161170 1.084409 2.149759 40 H 3.401748 3.878563 3.399531 2.143435 1.083303 41 H 8.319028 9.114768 8.734643 7.450627 6.463849 42 H 11.985468 12.985534 12.810992 11.591381 10.467079 43 H 11.115566 12.278014 12.377905 11.319190 10.051913 44 H 7.135672 8.295647 8.602791 7.813299 6.572270 45 H 5.479955 6.577766 6.864804 6.129153 4.936322 46 H 6.472386 7.462629 7.346324 6.188294 4.956479 47 H 6.791537 7.951347 8.114051 7.150608 5.836789 48 H 7.859442 8.965704 8.970767 7.856544 6.571704 26 27 28 29 30 26 C 0.000000 27 C 1.399577 0.000000 28 C 2.414862 1.389090 0.000000 29 C 2.837560 2.436845 1.388740 0.000000 30 C 2.453144 2.794191 2.386405 1.394488 0.000000 31 C 1.399373 2.384092 2.725364 2.400264 1.388066 32 H 5.648166 5.643753 6.458615 7.212471 7.216760 33 H 3.240176 3.800717 4.217767 4.190066 3.677267 34 H 3.210527 3.628227 5.015714 5.901958 5.657567 35 H 2.779576 4.059100 5.017326 5.077678 4.123364 36 H 7.339713 8.356269 9.643640 10.074248 9.256211 37 H 8.399475 9.209576 10.580926 11.231456 10.586869 38 H 10.114273 10.697170 12.085336 12.919069 12.451483 39 H 8.180252 8.220737 9.508627 10.644869 10.622287 40 H 5.925802 6.159782 7.502372 8.514347 8.353634 41 H 2.152330 1.081697 2.147820 3.409335 3.875734 42 H 3.921107 3.412634 2.151229 1.083759 2.167702 43 H 3.419264 3.877602 3.384446 2.167675 1.083981 44 H 2.763212 4.020390 4.963201 5.022875 4.082715 45 H 3.476491 4.508119 5.735845 6.163223 5.456348 46 H 3.342921 3.674596 4.752138 5.456947 5.238736 47 H 4.027035 4.747854 5.658107 5.979343 5.423501 48 H 2.687760 3.215553 3.949080 4.255651 3.864541 31 32 33 34 35 31 C 0.000000 32 H 6.482101 0.000000 33 H 3.160498 4.169387 0.000000 34 H 4.452861 5.083618 5.045745 0.000000 35 H 2.851747 7.157487 4.802214 3.491303 0.000000 36 H 7.895807 8.847527 8.574534 5.258836 5.223322 37 H 9.207319 8.546814 9.352276 5.686016 6.846230 38 H 11.101360 9.309646 10.992424 7.071273 8.969691 39 H 9.476648 7.513645 9.588791 5.034693 8.100145 40 H 7.159187 6.564377 7.658922 2.767149 5.645252 41 H 3.373566 5.320725 4.366710 3.192608 4.540808 42 H 3.394387 7.990415 4.954699 6.955434 6.084000 43 H 2.138654 7.998089 4.152512 6.577444 4.593831 44 H 2.832065 5.172482 2.673327 3.655777 2.563779 45 H 4.124976 4.623496 3.787142 2.567249 3.040402 46 H 4.264059 7.492014 6.345911 2.675439 3.066901 47 H 4.446307 8.655669 6.894490 3.900223 2.515271 48 H 3.082160 7.938154 5.820857 3.767258 2.478391 36 37 38 39 40 36 H 0.000000 37 H 2.307686 0.000000 38 H 4.715698 2.456830 0.000000 39 H 6.316933 4.963683 4.310941 0.000000 40 H 4.778216 4.305633 4.962815 2.471807 0.000000 41 H 8.260048 8.878046 10.163045 7.379678 5.476660 42 H 11.135738 12.313724 13.990436 11.620979 9.532980 43 H 9.764814 11.231545 13.200112 11.583805 9.272016 44 H 6.048382 7.156618 9.107770 8.320703 6.121716 45 H 4.872207 5.595480 7.401994 6.688378 4.610558 46 H 5.834813 6.905472 8.485264 6.414826 4.083679 47 H 5.385380 6.973249 8.876393 7.571447 5.188419 48 H 6.721946 8.137327 9.952571 8.122206 5.739148 41 42 43 44 45 41 H 0.000000 42 H 4.293470 0.000000 43 H 4.959263 2.527165 0.000000 44 H 4.507311 6.023613 4.557853 0.000000 45 H 4.587618 7.222261 6.105863 1.770769 0.000000 46 H 3.520460 6.409439 6.070556 4.785380 4.436880 47 H 4.920142 6.891271 6.000171 4.917892 4.848282 48 H 3.580904 5.150162 4.557152 4.432761 4.762429 46 47 48 46 H 0.000000 47 H 1.774663 0.000000 48 H 1.774569 1.770109 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268814 0.0712152 0.0648095 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0324078033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= 0.000051 0.000012 -0.000016 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3698. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3667 731. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3698. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3688 3594. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399389 A.U. after 5 cycles NFock= 5 Conv=0.31D-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 0.000000176 0.000002093 0.000001506 2 9 0.000000714 0.000002152 0.000001249 3 9 -0.000001614 -0.000000805 -0.000001298 4 8 -0.000000863 0.000000014 -0.000001366 5 7 0.000000435 -0.000001014 -0.000001961 6 7 0.000002945 0.000001224 -0.000000121 7 7 0.000002980 -0.000002823 -0.000001390 8 7 -0.000001401 0.000000466 0.000000403 9 7 -0.000000980 -0.000003003 -0.000002990 10 6 0.000003743 -0.000003283 0.000000579 11 6 0.000001279 0.000000084 0.000002650 12 6 0.000001355 -0.000001347 -0.000000375 13 6 0.000000278 0.000001138 0.000000239 14 6 -0.000000631 0.000000404 0.000001507 15 6 -0.000002268 0.000002413 0.000000987 16 6 0.000001202 0.000001560 0.000000765 17 6 -0.000000321 0.000001659 0.000000823 18 6 0.000000681 0.000000549 -0.000000191 19 6 0.000001256 -0.000003713 -0.000000935 20 6 -0.000000077 -0.000000419 0.000000334 21 6 0.000000867 -0.000000452 -0.000000792 22 6 0.000001062 -0.000001262 -0.000001541 23 6 -0.000000732 -0.000001632 -0.000001149 24 6 -0.000001350 -0.000001550 -0.000001484 25 6 -0.000000492 -0.000001477 -0.000000504 26 6 -0.000000703 0.000000580 0.000000606 27 6 -0.000000328 -0.000000324 -0.000000966 28 6 -0.000002604 0.000000126 0.000001092 29 6 -0.000000827 0.000001023 -0.000000131 30 6 0.000000141 0.000001234 0.000000708 31 6 -0.000000713 0.000001297 0.000001475 32 1 0.000003279 -0.000002427 -0.000001332 33 1 0.000001973 0.000000231 0.000000190 34 1 -0.000000681 -0.000000595 0.000000512 35 1 -0.000000503 0.000002490 0.000001051 36 1 0.000000601 0.000001579 0.000001544 37 1 0.000000706 0.000000430 0.000000584 38 1 0.000000940 -0.000001253 -0.000000260 39 1 -0.000000866 -0.000002750 -0.000001911 40 1 -0.000001046 -0.000001012 -0.000001265 41 1 -0.000001456 -0.000000544 -0.000000735 42 1 -0.000001488 0.000000986 0.000000258 43 1 -0.000000582 0.000002346 0.000001297 44 1 0.000001184 0.000001378 0.000000398 45 1 0.000001733 0.000000301 0.000000726 46 1 -0.000002114 0.000000755 0.000000211 47 1 -0.000002659 0.000001541 0.000000869 48 1 -0.000002233 0.000001631 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003743 RMS 0.000001427 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 0.000001891 RMS 0.000000367 Search for a local minimum. Step number 21 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -4.97D-10 DEPred=-5.40D-10 R= 9.19D-01 Trust test= 9.19D-01 RLast= 1.91D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 ITU= 0 Eigenvalues --- 0.00070 0.00211 0.00231 0.00375 0.00430 Eigenvalues --- 0.00790 0.00906 0.01282 0.01501 0.01581 Eigenvalues --- 0.01739 0.01814 0.01929 0.01999 0.02020 Eigenvalues --- 0.02082 0.02090 0.02119 0.02129 0.02131 Eigenvalues --- 0.02137 0.02162 0.02165 0.02167 0.02188 Eigenvalues --- 0.02195 0.02216 0.02227 0.02242 0.02327 Eigenvalues --- 0.02421 0.02440 0.03108 0.04336 0.04454 Eigenvalues --- 0.04806 0.05080 0.05218 0.05478 0.05525 Eigenvalues --- 0.05597 0.05889 0.06611 0.06807 0.06873 Eigenvalues --- 0.07378 0.08382 0.08460 0.09689 0.12020 Eigenvalues --- 0.14288 0.15760 0.15923 0.15964 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16047 0.16066 0.16366 0.17099 0.18193 Eigenvalues --- 0.19001 0.19191 0.19898 0.21997 0.22145 Eigenvalues --- 0.22249 0.22902 0.23007 0.23379 0.23692 Eigenvalues --- 0.23920 0.24098 0.24648 0.24804 0.24956 Eigenvalues --- 0.24997 0.25211 0.25345 0.25779 0.26395 Eigenvalues --- 0.27009 0.28134 0.28734 0.29440 0.29516 Eigenvalues --- 0.31792 0.32266 0.33989 0.34333 0.34498 Eigenvalues --- 0.34551 0.34794 0.34946 0.35213 0.35343 Eigenvalues --- 0.35385 0.35409 0.35465 0.35480 0.35513 Eigenvalues --- 0.35707 0.35880 0.35946 0.36041 0.37068 Eigenvalues --- 0.37706 0.38652 0.40764 0.41231 0.41871 Eigenvalues --- 0.42430 0.43347 0.44807 0.45173 0.45180 Eigenvalues --- 0.45906 0.46176 0.46282 0.46796 0.47185 Eigenvalues --- 0.47438 0.48330 0.48772 0.49755 0.50908 Eigenvalues --- 0.51713 0.51980 0.53349 0.54349 0.58394 Eigenvalues --- 0.63645 0.64050 1.26445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.82423494D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.74421 0.34424 -0.08241 -0.11625 0.11022 Iteration 1 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31192 0.00000 0.00000 0.00000 0.00000 3.31192 R2 3.26280 0.00000 0.00000 0.00000 0.00000 3.26280 R3 2.57737 0.00000 0.00000 0.00000 0.00000 2.57737 R4 2.55704 0.00000 0.00000 0.00000 0.00000 2.55705 R5 2.67219 0.00000 0.00000 0.00000 0.00000 2.67219 R6 1.84920 0.00000 0.00000 0.00000 0.00000 1.84920 R7 2.57358 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55253 0.00000 0.00000 0.00000 0.00000 2.55253 R9 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R10 2.50397 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50556 0.00000 0.00000 0.00000 0.00000 2.50556 R13 2.46828 0.00000 0.00000 0.00000 0.00000 2.46827 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61992 R15 2.20022 0.00000 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3.14016 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.081920D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977142 7.981952 6.709600 2 9 0 -1.990325 10.824539 2.785439 3 9 0 2.388235 9.336769 -0.083543 4 8 0 1.104672 8.427065 4.470536 5 7 0 1.120873 11.247333 5.075474 6 7 0 2.165351 10.973091 5.905282 7 7 0 2.660973 12.731730 4.557670 8 7 0 -0.490516 7.369509 6.505387 9 7 0 3.756875 4.161959 12.007814 10 6 0 3.056705 11.888181 5.553374 11 6 0 1.439214 12.295034 4.284598 12 6 0 -0.095106 10.449743 5.109824 13 6 0 -0.041664 9.199771 4.173204 14 6 0 -1.346438 8.339690 4.380554 15 6 0 -1.371802 7.107061 3.452699 16 6 0 -1.471200 7.890541 5.817765 17 6 0 -2.190339 7.270811 8.072082 18 6 0 -0.870219 7.017288 7.791421 19 6 0 2.973793 4.647149 11.295785 20 6 0 0.117856 6.414531 8.703635 21 6 0 -0.127932 6.321543 10.085741 22 6 0 0.801151 5.741337 10.937793 23 6 0 2.010402 5.243557 10.420344 24 6 0 2.271077 5.336965 9.042663 25 6 0 1.332231 5.916590 8.199030 26 6 0 0.080619 9.646670 2.713006 27 6 0 1.194121 9.282334 1.947375 28 6 0 1.298449 9.705883 0.628554 29 6 0 0.330521 10.490577 0.015392 30 6 0 -0.784910 10.861640 0.765540 31 6 0 -0.886613 10.438149 2.083509 32 1 0 4.022356 11.953310 6.036242 33 1 0 0.761871 12.702463 3.547907 34 1 0 0.928680 7.982756 5.324458 35 1 0 -2.204517 8.973477 4.145141 36 1 0 -2.740914 7.066403 8.978198 37 1 0 -1.045555 6.719308 10.504882 38 1 0 0.601169 5.678042 12.001573 39 1 0 3.202643 4.953547 8.641269 40 1 0 1.532053 5.980079 7.136210 41 1 0 1.970755 8.670429 2.386100 42 1 0 0.447831 10.800484 -1.016466 43 1 0 -1.574061 11.472610 0.342490 44 1 0 -0.935096 11.090075 4.839081 45 1 0 -0.223413 10.126044 6.142838 46 1 0 -0.492811 6.482279 3.625644 47 1 0 -2.267180 6.509694 3.642677 48 1 0 -1.382089 7.413017 2.404166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945012 0.000000 3 F 8.761826 5.442087 0.000000 4 O 4.676830 4.262211 4.818167 0.000000 5 N 5.488789 3.886202 5.645522 2.884463 0.000000 6 N 6.003256 5.198570 6.212347 3.108985 1.361883 7 N 7.679814 5.330362 5.756823 4.578189 2.200788 8 N 2.569066 5.293833 7.454618 2.793505 4.436073 9 N 9.381387 12.746470 13.223190 9.057366 10.257113 10 C 7.280302 5.853658 6.223455 4.118531 2.094403 11 C 6.632308 4.021389 5.360282 3.886859 1.350742 12 C 4.117694 3.022432 5.863170 2.437085 1.454625 13 C 4.066131 2.891893 4.903374 1.414060 2.521525 14 C 2.865594 3.022161 5.905093 2.454317 3.876200 15 C 3.734965 3.827199 5.622676 2.985185 5.097910 16 C 1.752594 4.251216 7.198073 2.956011 4.305565 17 C 1.726597 6.373193 9.578400 5.016489 5.979675 18 C 2.557350 6.388243 8.832473 4.112899 5.406856 19 C 8.219953 11.628783 12.321709 8.022805 9.256782 20 C 4.001499 7.675783 9.534600 4.789909 6.125812 21 C 4.719458 8.777237 10.901240 6.122342 7.136225 22 C 6.097006 10.004607 11.701104 7.009328 8.048913 23 C 6.792939 10.268639 11.279573 6.808471 8.087287 24 C 6.323206 9.350180 9.964928 5.640351 7.210687 25 C 5.005479 8.027098 9.022958 4.500659 6.182078 26 C 5.300373 2.383576 3.638931 2.371715 3.037351 27 C 6.462911 3.636131 2.356587 2.665676 3.694805 28 C 7.630973 4.088959 1.353130 4.053857 4.709851 29 C 7.876945 3.629190 2.361197 4.970483 5.177042 30 C 6.959191 2.352530 3.621467 4.819198 4.728245 31 C 5.639498 1.363886 4.078453 3.702374 3.692781 32 H 8.075770 6.927783 6.853350 4.837223 3.136891 33 H 6.801451 3.417973 5.211563 4.387230 2.140034 34 H 4.144161 4.800306 5.762823 0.978553 3.279694 35 H 2.855963 2.306750 6.253569 3.369745 4.134508 36 H 2.457757 7.282667 10.657293 6.079387 6.901074 37 H 4.441786 8.794050 11.434893 6.629725 7.394248 38 H 6.790971 10.869195 12.752644 8.032880 8.902693 39 H 7.147890 9.783977 9.797869 5.819091 7.527310 40 H 4.952003 7.403050 8.007824 3.643654 5.670949 41 H 6.606689 4.526569 2.591802 2.270286 3.820402 42 H 8.908796 4.516599 2.603454 6.014295 6.145274 43 H 7.395500 2.561499 4.521406 5.787203 5.451106 44 H 4.162838 2.324104 6.192805 3.374626 2.075480 45 H 3.535728 3.857720 6.797903 2.728908 2.050283 46 H 4.234584 4.669445 5.496054 2.654804 5.235620 47 H 3.475285 4.407879 6.599240 3.966238 5.998086 48 H 4.626515 3.486231 4.909671 3.388533 5.301196 6 7 8 9 10 6 N 0.000000 7 N 2.270354 0.000000 8 N 4.516588 6.517584 0.000000 9 N 9.282531 11.408182 7.655418 0.000000 10 C 1.325044 1.363673 5.823016 10.091806 0.000000 11 C 2.213916 1.325884 5.737296 11.452796 2.095614 12 C 2.452817 3.620541 3.404671 10.097339 3.492815 13 C 3.318987 4.463944 2.998400 10.059302 4.328084 14 C 4.646747 5.948171 2.487723 10.083270 5.775376 15 C 5.785569 7.008648 3.188173 10.400334 6.847162 16 C 4.768048 6.488437 1.306154 8.919182 6.045905 17 C 6.113423 8.106045 2.313800 7.779737 7.429366 18 C 5.331096 7.455287 1.386404 6.880471 6.644937 19 C 8.350368 10.529031 6.508502 1.164308 9.242008 20 C 5.727433 7.972671 2.472730 5.406861 6.965761 21 C 6.661253 8.912243 3.748151 4.842509 7.853136 22 C 7.386370 9.645232 4.895465 3.517909 8.477216 23 C 7.296393 9.532414 5.108929 2.596167 8.302601 24 C 6.451376 8.657351 4.265607 3.518573 7.463966 25 C 5.614586 7.840356 2.881286 4.844014 6.755236 26 C 4.036846 4.424772 4.460248 11.401332 4.684992 27 C 4.412139 4.567672 5.222296 11.575767 4.823161 28 C 5.495562 5.142974 6.572382 12.894438 5.666369 29 C 6.187910 5.575489 7.248117 13.986047 6.328872 30 C 5.927344 5.454503 6.725139 13.852880 6.223756 31 C 4.920020 4.895647 5.396893 12.627129 5.449065 32 H 2.103912 2.155336 6.449600 9.820148 1.081612 33 H 3.243100 2.151062 6.225396 12.388716 3.154555 34 H 3.287677 5.112882 1.945452 8.201490 4.453453 35 H 5.117842 6.161789 3.328855 10.977729 6.177304 36 H 6.984015 8.989849 3.357224 7.735349 8.281990 37 H 7.039952 9.233467 4.089840 5.644659 8.250045 38 H 8.224900 10.459876 5.853281 3.501004 9.283036 39 H 6.693019 8.801665 4.902886 3.502487 7.592466 40 H 5.181354 7.314925 2.533622 5.655787 6.303619 41 H 4.210079 4.656854 4.971798 10.774689 4.643796 42 H 7.133741 6.300691 8.320478 14.988384 7.152070 43 H 6.721412 6.106443 7.482701 14.762937 6.983552 44 H 3.280738 3.963072 4.100834 11.018354 4.132997 45 H 2.545608 4.197862 2.793076 9.263420 3.769851 46 H 5.694732 7.061917 3.013320 9.680108 6.748258 47 H 6.684956 7.989847 3.477200 10.572446 7.805296 48 H 6.125053 7.019448 4.197238 11.366987 7.046098 11 12 13 14 15 11 C 0.000000 12 C 2.537762 0.000000 13 C 3.433083 1.562863 0.000000 14 C 4.838782 2.559295 1.576442 0.000000 15 C 5.958937 3.943291 2.582215 1.543028 0.000000 16 C 5.497333 2.990707 2.542094 1.510919 2.493444 17 C 7.263712 4.823959 4.851695 3.934723 4.694201 18 C 6.744323 4.424195 4.305952 3.689111 4.368541 19 C 10.488175 9.019664 8.974993 8.950959 9.297815 20 C 7.473566 5.407750 5.320509 4.953728 5.501910 21 C 8.473005 6.465513 6.576453 6.173073 6.794226 22 C 9.360720 7.545700 7.644002 7.372989 7.912874 23 C 9.364665 7.729110 7.673940 7.571887 7.966180 24 C 8.470295 6.870701 6.631868 6.621029 6.903007 25 C 7.484568 5.668329 5.373466 5.256181 5.590767 26 C 3.365934 2.533879 1.531944 2.554488 3.017663 27 C 3.820869 3.609160 2.547213 3.641893 3.685346 28 C 4.482206 4.751538 3.823166 4.789512 4.675459 29 C 4.765646 5.112345 4.369451 5.147150 5.114799 30 C 4.402853 4.417952 3.863470 4.443408 4.654260 31 C 3.701660 3.128131 2.571837 3.145058 3.634040 32 H 3.139690 4.480229 5.250632 6.680082 7.697907 33 H 1.080512 2.872062 3.647672 4.916508 5.989169 34 H 4.465165 2.679595 1.935995 2.488879 3.092336 35 H 4.932440 2.749471 2.174841 1.092431 2.157870 36 H 8.175692 5.780277 5.909753 4.970327 5.692738 37 H 8.715202 6.627681 6.873910 6.342205 7.070366 38 H 10.199932 8.411309 8.608087 8.304063 8.889205 39 H 8.717092 7.318088 6.965597 7.093221 7.244613 40 H 6.929572 5.170278 4.649990 4.631102 4.823973 41 H 4.126087 3.853883 2.742950 3.884715 3.841151 42 H 5.596230 6.160295 5.452940 6.196994 6.076666 43 H 5.029555 5.095198 4.710458 5.115952 5.363985 44 H 2.719692 1.090372 2.194279 2.818522 4.239949 45 H 3.304831 1.090120 2.184141 2.749162 4.203559 46 H 6.160768 4.254612 2.808579 2.179115 1.092194 47 H 6.900694 4.732274 3.531416 2.177410 1.092996 48 H 5.943893 4.265983 2.849338 2.183141 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446052 0.000000 18 C 2.240327 1.373230 0.000000 19 C 7.764423 6.629036 5.716166 0.000000 20 C 3.609979 2.541621 1.473683 4.242553 0.000000 21 C 4.741492 3.034708 2.509773 3.726728 1.406867 22 C 5.999779 4.415949 3.784335 2.458816 2.431367 23 C 6.349158 5.222099 4.284313 1.431860 2.810694 24 C 5.561057 4.958429 3.775822 2.458905 2.431553 25 C 4.174462 3.776047 2.495690 3.727747 1.406158 26 C 3.889944 6.286626 5.797244 10.345519 6.807037 27 C 4.901117 7.280991 6.598849 10.585128 7.418200 28 C 6.155838 8.573642 7.952253 11.924235 8.799644 29 C 6.608625 9.035037 8.600706 12.976125 9.599216 30 C 5.901136 8.261649 8.009327 12.791943 9.143584 31 C 4.558149 6.898895 6.654534 11.545755 7.811820 32 H 6.836153 8.041643 7.168141 9.063236 7.282731 33 H 5.770048 7.660715 7.279583 11.393432 8.156860 34 H 2.451792 4.217178 3.202198 7.139013 3.812559 35 H 2.123247 4.280203 4.347687 9.831771 5.720270 36 H 3.504242 1.079797 2.215931 6.624339 2.944976 37 H 4.849951 2.744668 2.735399 4.590700 2.165850 38 H 6.886897 5.076449 4.656602 2.681459 3.413561 39 H 6.200235 5.897282 4.644295 2.681923 3.413836 40 H 3.795746 4.049450 2.697408 4.599716 2.155348 41 H 4.922561 7.183595 6.326255 9.827276 6.959423 42 H 7.671842 10.100507 9.676192 13.994125 10.668919 43 H 6.543733 8.819383 8.708149 13.683734 9.917434 44 H 3.388547 5.158945 5.030717 9.923695 6.156638 45 H 2.580721 3.967762 3.577785 8.172715 4.522109 46 H 2.783135 4.824333 4.216914 8.614877 5.115027 47 H 2.696541 4.494978 4.406952 9.460810 5.595601 48 H 3.447989 5.727020 5.425967 10.280302 6.552108 21 22 23 24 25 21 C 0.000000 22 C 1.387742 0.000000 23 C 2.417951 1.406352 0.000000 24 C 2.795111 2.432224 1.405233 0.000000 25 C 2.419865 2.795279 2.418083 1.388925 0.000000 26 C 8.090562 9.133341 9.083750 7.964686 6.751036 27 C 8.760543 9.670611 9.421743 8.189559 7.101443 28 C 10.145281 11.056462 10.784173 9.530513 8.465931 29 C 10.908848 11.919548 11.773540 10.574361 9.428505 30 C 10.387986 11.498167 11.514854 10.410180 9.175651 31 C 9.030934 10.164003 10.241060 9.188194 7.922586 32 H 8.083325 8.543417 8.263721 7.475397 6.953877 33 H 9.178844 10.152302 10.218830 9.312390 8.246594 34 H 5.152270 6.045640 5.885693 4.756815 3.563013 35 H 6.829033 8.100673 8.429473 7.565771 6.187662 36 H 2.934133 4.259347 5.289381 5.302372 4.303450 37 H 1.084402 2.134049 3.394682 3.879304 3.408105 38 H 2.148510 1.084263 2.162175 3.414684 3.879522 39 H 3.879516 3.414938 2.161169 1.084409 2.149760 40 H 3.401747 3.878563 3.399532 2.143436 1.083303 41 H 8.319029 9.114769 8.734649 7.450638 6.463860 42 H 11.985467 12.985535 12.810998 11.591390 10.467088 43 H 11.115563 12.278012 12.377908 11.319198 10.051921 44 H 7.135675 8.295652 8.602803 7.813316 6.572288 45 H 5.479948 6.577764 6.864813 6.129171 4.936340 46 H 6.472390 7.462631 7.346322 6.188288 4.956474 47 H 6.791528 7.951336 8.114036 7.150588 5.836770 48 H 7.859441 8.965704 8.970766 7.856542 6.571702 26 27 28 29 30 26 C 0.000000 27 C 1.399577 0.000000 28 C 2.414862 1.389089 0.000000 29 C 2.837561 2.436845 1.388740 0.000000 30 C 2.453144 2.794191 2.386404 1.394487 0.000000 31 C 1.399373 2.384092 2.725363 2.400265 1.388067 32 H 5.648166 5.643745 6.458614 7.212481 7.216776 33 H 3.240221 3.800766 4.217823 4.190127 3.677326 34 H 3.210529 3.628230 5.015716 5.901961 5.657570 35 H 2.779577 4.059102 5.017328 5.077680 4.123366 36 H 7.339718 8.356274 9.643644 10.074253 9.256216 37 H 8.399468 9.209570 10.580920 11.231450 10.586862 38 H 10.114270 10.697168 12.085333 12.919067 12.451480 39 H 8.180265 8.220752 9.508641 10.644883 10.622299 40 H 5.925815 6.159797 7.502385 8.514360 8.353645 41 H 2.152331 1.081697 2.147820 3.409335 3.875734 42 H 3.921108 3.412635 2.151230 1.083759 2.167702 43 H 3.419265 3.877602 3.384446 2.167675 1.083981 44 H 2.763202 4.020379 4.963189 5.022863 4.082704 45 H 3.476490 4.508122 5.735847 6.163224 5.456347 46 H 3.342918 3.674593 4.752135 5.456945 5.238733 47 H 4.027043 4.747862 5.658116 5.979355 5.423512 48 H 2.687769 3.215566 3.949091 4.255661 3.864547 31 32 33 34 35 31 C 0.000000 32 H 6.482113 0.000000 33 H 3.160550 4.169389 0.000000 34 H 4.452864 5.083578 5.045750 0.000000 35 H 2.851748 7.157487 4.802237 3.491310 0.000000 36 H 7.895812 8.847530 8.574540 5.258844 5.223322 37 H 9.207311 8.546768 9.352243 5.686010 6.846224 38 H 11.101357 9.309601 10.992396 7.071269 8.969688 39 H 9.476660 7.513639 9.588816 5.034704 8.100147 40 H 7.159198 6.564376 7.658952 2.767168 5.645253 41 H 3.373566 5.320706 4.366749 3.192610 4.540811 42 H 3.394388 7.990427 4.954759 6.955438 6.084003 43 H 2.138654 7.998110 4.152567 6.577446 4.593833 44 H 2.832055 5.172494 2.673316 3.655774 2.563780 45 H 4.124973 4.623507 3.787134 2.567246 3.040391 46 H 4.264056 7.491989 6.345940 2.675450 3.066901 47 H 4.446317 8.655656 6.894528 3.900234 2.515278 48 H 3.082166 7.938152 5.820905 3.767275 2.478390 36 37 38 39 40 36 H 0.000000 37 H 2.307700 0.000000 38 H 4.715704 2.456831 0.000000 39 H 6.316925 4.963684 4.310940 0.000000 40 H 4.778207 4.305633 4.962815 2.471809 0.000000 41 H 8.260053 8.878042 10.163044 7.379694 5.476677 42 H 11.135742 12.313718 13.990434 11.620993 9.532993 43 H 9.764818 11.231537 13.200109 11.583817 9.272026 44 H 6.048405 7.156613 9.107772 8.320726 6.121738 45 H 4.872215 5.595462 7.401988 6.688403 4.610583 46 H 5.834809 6.905478 8.485268 6.414818 4.083668 47 H 5.385363 6.973246 8.876385 7.571425 5.188394 48 H 6.721937 8.137327 9.952571 8.122204 5.739143 41 42 43 44 45 41 H 0.000000 42 H 4.293470 0.000000 43 H 4.959263 2.527164 0.000000 44 H 4.507302 6.023601 4.557844 0.000000 45 H 4.587622 7.222262 6.105860 1.770771 0.000000 46 H 3.520458 6.409437 6.070553 4.785376 4.436875 47 H 4.920148 6.891283 6.000183 4.917898 4.848276 48 H 3.580918 5.150171 4.557155 4.432760 4.762427 46 47 48 46 H 0.000000 47 H 1.774663 0.000000 48 H 1.774569 1.770110 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268812 0.0712152 0.0648095 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0316348536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= 0.000016 0.000001 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3695. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3678 3464. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3695. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 3667 731. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399389 A.U. after 3 cycles NFock= 3 Conv=0.51D-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 0.000000038 0.000002252 0.000001516 2 9 0.000000540 0.000002058 0.000001486 3 9 -0.000001747 -0.000000748 -0.000001080 4 8 -0.000000531 -0.000000366 -0.000000958 5 7 0.000001550 0.000000114 -0.000000024 6 7 0.000002672 -0.000001720 -0.000000027 7 7 0.000002316 -0.000001469 -0.000000577 8 7 -0.000000674 0.000000610 0.000000344 9 7 -0.000000404 -0.000003327 -0.000002558 10 6 0.000001941 -0.000002190 -0.000000937 11 6 0.000002586 -0.000000943 0.000000092 12 6 0.000001303 0.000000034 0.000000385 13 6 0.000000133 0.000000624 0.000000673 14 6 -0.000000365 0.000001465 0.000000980 15 6 -0.000002220 0.000001814 0.000000649 16 6 -0.000000001 0.000001006 0.000000701 17 6 0.000000184 0.000001557 0.000001020 18 6 0.000000082 0.000000386 0.000000095 19 6 0.000000308 -0.000003157 -0.000001553 20 6 -0.000000083 -0.000000276 0.000000019 21 6 0.000000628 -0.000000466 -0.000000142 22 6 0.000000563 -0.000001146 -0.000000911 23 6 -0.000000215 -0.000001893 -0.000001231 24 6 -0.000000966 -0.000001789 -0.000001601 25 6 -0.000000215 -0.000001371 -0.000000872 26 6 -0.000000515 0.000000468 0.000000356 27 6 -0.000000689 -0.000000314 -0.000000612 28 6 -0.000002056 0.000000215 0.000000197 29 6 -0.000001024 0.000000858 0.000000094 30 6 -0.000000258 0.000001426 0.000000899 31 6 -0.000000410 0.000001573 0.000000861 32 1 0.000002782 -0.000002750 -0.000001236 33 1 0.000002265 0.000000132 0.000000377 34 1 -0.000000892 -0.000000443 -0.000000158 35 1 -0.000000314 0.000002236 0.000001167 36 1 0.000000698 0.000001722 0.000001296 37 1 0.000001020 0.000000266 0.000000443 38 1 0.000000961 -0.000001205 -0.000000455 39 1 -0.000001009 -0.000002649 -0.000001921 40 1 -0.000001053 -0.000001143 -0.000000918 41 1 -0.000001405 -0.000000623 -0.000000694 42 1 -0.000001408 0.000000913 0.000000370 43 1 -0.000000340 0.000002217 0.000001426 44 1 0.000001559 0.000001194 0.000000933 45 1 0.000001425 0.000000246 0.000000583 46 1 -0.000002236 0.000000848 0.000000166 47 1 -0.000002304 0.000002093 0.000000886 48 1 -0.000002219 0.000001663 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000001285 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 0.000000709 RMS 0.000000125 Search for a local minimum. Step number 22 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.48D-10 DEPred=-1.08D-10 R= 2.29D+00 Trust test= 2.29D+00 RLast= 1.08D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 ITU= 1 0 Eigenvalues --- 0.00076 0.00220 0.00231 0.00387 0.00445 Eigenvalues --- 0.00811 0.00907 0.01287 0.01482 0.01579 Eigenvalues --- 0.01740 0.01821 0.01963 0.02000 0.02021 Eigenvalues --- 0.02082 0.02090 0.02122 0.02129 0.02133 Eigenvalues --- 0.02138 0.02161 0.02165 0.02168 0.02188 Eigenvalues --- 0.02195 0.02215 0.02227 0.02240 0.02323 Eigenvalues --- 0.02421 0.02440 0.03109 0.04331 0.04631 Eigenvalues --- 0.04802 0.05096 0.05308 0.05511 0.05578 Eigenvalues --- 0.05699 0.05882 0.06614 0.06797 0.06989 Eigenvalues --- 0.07381 0.08312 0.08387 0.09699 0.12413 Eigenvalues --- 0.14603 0.15770 0.15872 0.15948 0.15971 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16013 0.16064 0.16203 0.17173 0.18197 Eigenvalues --- 0.19020 0.19455 0.20292 0.21979 0.22102 Eigenvalues --- 0.22352 0.22891 0.23012 0.23447 0.23672 Eigenvalues --- 0.23896 0.24129 0.24655 0.24824 0.24952 Eigenvalues --- 0.24994 0.25258 0.25341 0.25774 0.26482 Eigenvalues --- 0.26992 0.28132 0.28755 0.29376 0.29770 Eigenvalues --- 0.31865 0.33309 0.33994 0.34337 0.34475 Eigenvalues --- 0.34506 0.34773 0.34947 0.35205 0.35338 Eigenvalues --- 0.35384 0.35413 0.35468 0.35485 0.35504 Eigenvalues --- 0.35696 0.35840 0.36000 0.36156 0.36914 Eigenvalues --- 0.37719 0.38592 0.40542 0.41239 0.41837 Eigenvalues --- 0.42428 0.43400 0.44274 0.44825 0.45308 Eigenvalues --- 0.45894 0.46206 0.46248 0.46749 0.47102 Eigenvalues --- 0.47436 0.48482 0.48706 0.49780 0.50799 Eigenvalues --- 0.51697 0.51792 0.53071 0.54177 0.57955 Eigenvalues --- 0.63331 0.64898 1.25895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.39738217D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.88178 0.09240 0.03539 -0.01718 0.00761 Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31192 0.00000 0.00000 0.00000 0.00000 3.31192 R2 3.26280 0.00000 0.00000 0.00000 0.00000 3.26280 R3 2.57737 0.00000 0.00000 0.00000 0.00000 2.57737 R4 2.55705 0.00000 0.00000 0.00000 0.00000 2.55705 R5 2.67219 0.00000 0.00000 0.00000 0.00000 2.67219 R6 1.84920 0.00000 0.00000 0.00000 0.00000 1.84920 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55253 0.00000 0.00000 0.00000 0.00000 2.55253 R9 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R10 2.50397 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50556 0.00000 0.00000 0.00000 0.00000 2.50556 R13 2.46827 0.00000 0.00000 0.00000 0.00000 2.46827 R14 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R15 2.20022 0.00000 0.00000 0.00000 0.00000 2.20022 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00000 2.85522 R25 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.70582 0.00000 0.00000 0.00000 0.00000 2.70582 R33 2.65859 0.00000 0.00000 0.00000 0.00000 2.65859 R34 2.65725 0.00000 0.00000 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0.00000 0.00000 -3.13858 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D112 3.13997 0.00000 0.00000 0.00000 0.00000 3.13998 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D122 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.042448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977135 7.981977 6.709612 2 9 0 -1.990321 10.824537 2.785437 3 9 0 2.388236 9.336753 -0.083543 4 8 0 1.104674 8.427069 4.470542 5 7 0 1.120870 11.247347 5.075467 6 7 0 2.165351 10.973115 5.905276 7 7 0 2.660962 12.731749 4.557652 8 7 0 -0.490515 7.369513 6.505392 9 7 0 3.756866 4.161923 12.007805 10 6 0 3.056699 11.888208 5.553360 11 6 0 1.439205 12.295044 4.284583 12 6 0 -0.095105 10.449751 5.109823 13 6 0 -0.041660 9.199776 4.173207 14 6 0 -1.346435 8.339695 4.380560 15 6 0 -1.371798 7.107063 3.452709 16 6 0 -1.471197 7.890551 5.817772 17 6 0 -2.190333 7.270832 8.072093 18 6 0 -0.870216 7.017295 7.791427 19 6 0 2.973786 4.647121 11.295779 20 6 0 0.117856 6.414530 8.703639 21 6 0 -0.127941 6.321516 10.085742 22 6 0 0.801140 5.741302 10.937790 23 6 0 2.010398 5.243538 10.420341 24 6 0 2.271081 5.336970 9.042664 25 6 0 1.332238 5.916604 8.199033 26 6 0 0.080623 9.646668 2.713007 27 6 0 1.194125 9.282328 1.947377 28 6 0 1.298451 9.705871 0.628554 29 6 0 0.330522 10.490562 0.015388 30 6 0 -0.784907 10.861629 0.765536 31 6 0 -0.886609 10.438145 2.083507 32 1 0 4.022350 11.953346 6.036227 33 1 0 0.761860 12.702465 3.547890 34 1 0 0.928677 7.982760 5.324463 35 1 0 -2.204513 8.973483 4.145144 36 1 0 -2.740906 7.066433 8.978212 37 1 0 -1.045570 6.719267 10.504884 38 1 0 0.601151 5.677988 12.001568 39 1 0 3.202652 4.953564 8.641269 40 1 0 1.532066 5.980110 7.136216 41 1 0 1.970759 8.670426 2.386105 42 1 0 0.447831 10.800463 -1.016471 43 1 0 -1.574059 11.472597 0.342484 44 1 0 -0.935097 11.090079 4.839077 45 1 0 -0.223411 10.126056 6.142838 46 1 0 -0.492806 6.482283 3.625658 47 1 0 -2.267175 6.509695 3.642689 48 1 0 -1.382084 7.413014 2.404175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945008 0.000000 3 F 8.761825 5.442087 0.000000 4 O 4.676826 4.262210 4.818168 0.000000 5 N 5.488781 3.886196 5.645527 2.884469 0.000000 6 N 6.003251 5.198566 6.212351 3.108994 1.361883 7 N 7.679805 5.330351 5.756828 4.578197 2.200787 8 N 2.569066 5.293835 7.454617 2.793505 4.436085 9 N 9.381388 12.746477 13.223189 9.057369 10.257145 10 C 7.280296 5.853650 6.223459 4.118541 2.094402 11 C 6.632297 4.021378 5.360286 3.886865 1.350742 12 C 4.117685 3.022430 5.863173 2.437086 1.454625 13 C 4.066128 2.891892 4.903375 1.414060 2.521527 14 C 2.865594 3.022160 5.905091 2.454315 3.876200 15 C 3.734970 3.827198 5.622673 2.985182 5.097910 16 C 1.752594 4.251215 7.198072 2.956009 4.305567 17 C 1.726597 6.373191 9.578399 5.016485 5.979674 18 C 2.557350 6.388244 8.832471 4.112898 5.406866 19 C 8.219955 11.628791 12.321708 8.022808 9.256812 20 C 4.001500 7.675786 9.534599 4.789910 6.125830 21 C 4.719459 8.777250 10.901245 6.122349 7.136259 22 C 6.097006 10.004619 11.701108 7.009335 8.048950 23 C 6.792941 10.268645 11.279572 6.808474 8.087315 24 C 6.323208 9.350178 9.964920 5.640347 7.210700 25 C 5.005481 8.027095 9.022950 4.500652 6.182085 26 C 5.300371 2.383576 3.638931 2.371715 3.037351 27 C 6.462910 3.636131 2.356587 2.665676 3.694809 28 C 7.630971 4.088958 1.353130 4.053857 4.709854 29 C 7.876942 3.629190 2.361197 4.970484 5.177043 30 C 6.959188 2.352530 3.621467 4.819198 4.728242 31 C 5.639495 1.363886 4.078453 3.702374 3.692778 32 H 8.075766 6.927775 6.853355 4.837234 3.136890 33 H 6.801439 3.417960 5.211566 4.387233 2.140034 34 H 4.144153 4.800303 5.762824 0.978553 3.279705 35 H 2.855963 2.306748 6.253567 3.369744 4.134505 36 H 2.457757 7.282664 10.657291 6.079383 6.901070 37 H 4.441787 8.794070 11.434904 6.629737 7.394291 38 H 6.790971 10.869212 12.752652 8.032890 8.902738 39 H 7.147892 9.783970 9.797855 5.819082 7.527315 40 H 4.952006 7.403038 8.007808 3.643637 5.670939 41 H 6.606689 4.526569 2.591802 2.270288 3.820407 42 H 8.908794 4.516599 2.603454 6.014295 6.145274 43 H 7.395496 2.561498 4.521406 5.787203 5.451102 44 H 4.162826 2.324102 6.192809 3.374626 2.075479 45 H 3.535718 3.857719 6.797906 2.728908 2.050284 46 H 4.234589 4.669443 5.496050 2.654800 5.235621 47 H 3.475295 4.407879 6.599236 3.966236 5.998087 48 H 4.626521 3.486231 4.909666 3.388531 5.301197 6 7 8 9 10 6 N 0.000000 7 N 2.270355 0.000000 8 N 4.516605 6.517597 0.000000 9 N 9.282572 11.408230 7.655418 0.000000 10 C 1.325044 1.363673 5.823032 10.091857 0.000000 11 C 2.213917 1.325884 5.737305 11.452832 2.095614 12 C 2.452818 3.620540 3.404678 10.097357 3.492815 13 C 3.318990 4.463944 2.998403 10.059309 4.328085 14 C 4.646751 5.948170 2.487723 10.083270 5.775378 15 C 5.785574 7.008648 3.188168 10.400323 6.847165 16 C 4.768054 6.488439 1.306154 8.919182 6.045909 17 C 6.113427 8.106046 2.313800 7.779738 7.429369 18 C 5.331111 7.455300 1.386404 6.880472 6.644953 19 C 8.350407 10.529075 6.508503 1.164308 9.242056 20 C 5.727458 7.972694 2.472730 5.406861 6.965789 21 C 6.661296 8.912286 3.748154 4.842509 7.853183 22 C 7.386416 9.645281 4.895467 3.517909 8.477269 23 C 7.296429 9.532453 5.108929 2.596168 8.302644 24 C 6.451396 8.657372 4.265605 3.518573 7.463991 25 C 5.614598 7.840368 2.881283 4.844014 6.755251 26 C 4.036847 4.424769 4.460249 11.401336 4.684990 27 C 4.412143 4.567674 5.222296 11.575768 4.823164 28 C 5.495564 5.142975 6.572382 12.894438 5.666370 29 C 6.187910 5.575485 7.248117 13.986049 6.328870 30 C 5.927342 5.454494 6.725139 13.852884 6.223750 31 C 4.920017 4.895638 5.396894 12.627134 5.449059 32 H 2.103912 2.155336 6.449620 9.820209 1.081612 33 H 3.243101 2.151062 6.225403 12.388748 3.154554 34 H 3.287694 5.112896 1.945449 8.201495 4.453470 35 H 5.117842 6.161783 3.328856 10.977732 6.177302 36 H 6.984015 8.989846 3.357224 7.735351 8.281989 37 H 7.040003 9.233520 4.089846 5.644659 8.250100 38 H 8.224954 10.459935 5.853284 3.501004 9.283099 39 H 6.693030 8.801677 4.902883 3.502487 7.592481 40 H 5.181348 7.314918 2.533616 5.655787 6.303615 41 H 4.210085 4.656860 4.971798 10.774688 4.643802 42 H 7.133741 6.300687 8.320477 14.988385 7.152067 43 H 6.721408 6.106432 7.482700 14.762941 6.983544 44 H 3.280737 3.963069 4.100838 11.018373 4.132995 45 H 2.545609 4.197863 2.793085 9.263440 3.769852 46 H 5.694737 7.061918 3.013312 9.680092 6.748262 47 H 6.684961 7.989846 3.477193 10.572430 7.805300 48 H 6.125057 7.019446 4.197234 11.366975 7.046100 11 12 13 14 15 11 C 0.000000 12 C 2.537762 0.000000 13 C 3.433082 1.562863 0.000000 14 C 4.838779 2.559293 1.576442 0.000000 15 C 5.958934 3.943290 2.582215 1.543028 0.000000 16 C 5.497333 2.990706 2.542093 1.510919 2.493443 17 C 7.263710 4.823956 4.851693 3.934723 4.694201 18 C 6.744332 4.424200 4.305954 3.689111 4.368537 19 C 10.488209 9.019682 8.974999 8.950959 9.297804 20 C 7.473584 5.407760 5.320512 4.953728 5.501903 21 C 8.473041 6.465537 6.576465 6.173076 6.794217 22 C 9.360760 7.545724 7.644013 7.372991 7.912863 23 C 9.364695 7.729126 7.673945 7.571887 7.966170 24 C 8.470309 6.870705 6.631866 6.621026 6.902998 25 C 7.484575 5.668329 5.373462 5.256177 5.590760 26 C 3.365931 2.533880 1.531943 2.554487 3.017661 27 C 3.820870 3.609162 2.547214 3.641892 3.685344 28 C 4.482207 4.751539 3.823166 4.789510 4.675455 29 C 4.765643 5.112346 4.369451 5.147148 5.114795 30 C 4.402845 4.417952 3.863469 4.443406 4.654257 31 C 3.701651 3.128131 2.571837 3.145057 3.634037 32 H 3.139690 4.480229 5.250635 6.680086 7.697912 33 H 1.080512 2.872062 3.647670 4.916503 5.989163 34 H 4.465174 2.679597 1.935994 2.488873 3.092328 35 H 4.932433 2.749468 2.174840 1.092431 2.157871 36 H 8.175686 5.780271 5.909750 4.970327 5.692740 37 H 8.715247 6.627713 6.873928 6.342211 7.070359 38 H 10.199981 8.411340 8.608102 8.304067 8.889194 39 H 8.717097 7.318086 6.965591 7.093216 7.244605 40 H 6.929561 5.170265 4.649976 4.631096 4.823968 41 H 4.126091 3.853885 2.742951 3.884715 3.841150 42 H 5.596228 6.160296 5.452940 6.196992 6.076662 43 H 5.029545 5.095198 4.710457 5.115950 5.363981 44 H 2.719690 1.090372 2.194278 2.818518 4.239946 45 H 3.304832 1.090120 2.184141 2.749162 4.203559 46 H 6.160766 4.254610 2.808578 2.179114 1.092194 47 H 6.900691 4.732273 3.531416 2.177411 1.092996 48 H 5.943889 4.265983 2.849338 2.183142 1.092308 16 17 18 19 20 16 C 0.000000 17 C 2.446052 0.000000 18 C 2.240327 1.373231 0.000000 19 C 7.764423 6.629038 5.716167 0.000000 20 C 3.609979 2.541622 1.473684 4.242554 0.000000 21 C 4.741494 3.034707 2.509773 3.726728 1.406867 22 C 5.999781 4.415948 3.784335 2.458817 2.431367 23 C 6.349159 5.222100 4.284313 1.431860 2.810694 24 C 5.561055 4.958431 3.775822 2.458905 2.431553 25 C 4.174460 3.776050 2.495691 3.727747 1.406158 26 C 3.889943 6.286624 5.797245 10.345523 6.807039 27 C 4.901116 7.280990 6.598848 10.585129 7.418200 28 C 6.155837 8.573640 7.952252 11.924236 8.799644 29 C 6.608624 9.035035 8.600705 12.976126 9.599217 30 C 5.901135 8.261647 8.009327 12.791947 9.143585 31 C 4.558148 6.898893 6.654535 11.545760 7.811823 32 H 6.836160 8.041649 7.168161 9.063294 7.282763 33 H 5.770045 7.660711 7.279590 11.393462 8.156875 34 H 2.451785 4.217172 3.202195 7.139018 3.812559 35 H 2.123248 4.280204 4.347689 9.831774 5.720272 36 H 3.504242 1.079797 2.215931 6.624341 2.944977 37 H 4.849956 2.744664 2.735401 4.590700 2.165850 38 H 6.886899 5.076447 4.656603 2.681459 3.413561 39 H 6.200233 5.897286 4.644295 2.681923 3.413836 40 H 3.795743 4.049455 2.697409 4.599715 2.155348 41 H 4.922561 7.183593 6.326254 9.827275 6.959422 42 H 7.671840 10.100505 9.676191 13.994126 10.668919 43 H 6.543731 8.819380 8.708149 13.683738 9.917436 44 H 3.388544 5.158940 5.030720 9.923713 6.156648 45 H 2.580721 3.967759 3.577792 8.172735 4.522122 46 H 2.783133 4.824333 4.216907 8.614861 5.115016 47 H 2.696541 4.494980 4.406946 9.460795 5.595591 48 H 3.447989 5.727021 5.425964 10.280291 6.552102 21 22 23 24 25 21 C 0.000000 22 C 1.387742 0.000000 23 C 2.417951 1.406352 0.000000 24 C 2.795111 2.432224 1.405233 0.000000 25 C 2.419865 2.795279 2.418083 1.388925 0.000000 26 C 8.090572 9.133350 9.083754 7.964682 6.751030 27 C 8.760550 9.670617 9.421743 8.189553 7.101435 28 C 10.145287 11.056468 10.784173 9.530506 8.465923 29 C 10.908856 11.919556 11.773541 10.574355 9.428498 30 C 10.387996 11.498176 11.514857 10.410176 9.175645 31 C 9.030945 10.164013 10.241064 9.188191 7.922580 32 H 8.083377 8.543477 8.263772 7.475428 6.953898 33 H 9.178876 10.152337 10.218856 9.312400 8.246598 34 H 5.152276 6.045647 5.885697 4.756813 3.563007 35 H 6.829040 8.100678 8.429476 7.565769 6.187660 36 H 2.934128 4.259344 5.289383 5.302377 4.303455 37 H 1.084402 2.134048 3.394681 3.879304 3.408106 38 H 2.148509 1.084263 2.162175 3.414684 3.879522 39 H 3.879516 3.414938 2.161169 1.084409 2.149760 40 H 3.401747 3.878563 3.399532 2.143435 1.083303 41 H 8.319034 9.114774 8.734649 7.450631 6.463852 42 H 11.985474 12.985542 12.810999 11.591384 10.467081 43 H 11.115573 12.278022 12.377912 11.319193 10.051915 44 H 7.135698 8.295676 8.602819 7.813321 6.572288 45 H 5.479975 6.577791 6.864831 6.129177 4.936342 46 H 6.472376 7.462615 7.346308 6.188276 4.956465 47 H 6.791514 7.951320 8.114021 7.150578 5.836763 48 H 7.859434 8.965695 8.970757 7.856532 6.571695 26 27 28 29 30 26 C 0.000000 27 C 1.399578 0.000000 28 C 2.414861 1.389089 0.000000 29 C 2.837561 2.436846 1.388740 0.000000 30 C 2.453144 2.794191 2.386403 1.394487 0.000000 31 C 1.399373 2.384092 2.725363 2.400265 1.388067 32 H 5.648165 5.643748 6.458615 7.212478 7.216769 33 H 3.240217 3.800766 4.217823 4.190123 3.677317 34 H 3.210528 3.628229 5.015716 5.901960 5.657568 35 H 2.779576 4.059101 5.017326 5.077678 4.123364 36 H 7.339716 8.356273 9.643642 10.074251 9.256213 37 H 8.399484 9.209584 10.580932 11.231465 10.586879 38 H 10.114283 10.697179 12.085343 12.919079 12.451494 39 H 8.180256 8.220740 9.508628 10.644872 10.622289 40 H 5.925800 6.159781 7.502369 8.514345 8.353631 41 H 2.152331 1.081697 2.147820 3.409336 3.875734 42 H 3.921108 3.412635 2.151230 1.083759 2.167702 43 H 3.419264 3.877602 3.384445 2.167675 1.083981 44 H 2.763203 4.020382 4.963192 5.022866 4.082705 45 H 3.476491 4.508123 5.735848 6.163225 5.456347 46 H 3.342916 3.674590 4.752131 5.456942 5.238730 47 H 4.027042 4.747860 5.658113 5.979351 5.423510 48 H 2.687768 3.215564 3.949087 4.255657 3.864544 31 32 33 34 35 31 C 0.000000 32 H 6.482107 0.000000 33 H 3.160540 4.169388 0.000000 34 H 4.452861 5.083598 5.045756 0.000000 35 H 2.851746 7.157486 4.802227 3.491304 0.000000 36 H 7.895810 8.847532 8.574533 5.258838 5.223323 37 H 9.207329 8.546829 9.352284 5.686020 6.846235 38 H 11.101372 9.309673 10.992441 7.071278 8.969695 39 H 9.476652 7.513660 9.588818 5.034699 8.100144 40 H 7.159185 6.564376 7.658939 2.767153 5.645247 41 H 3.373566 5.320713 4.366752 3.192612 4.540811 42 H 3.394388 7.990424 4.954756 6.955437 6.084000 43 H 2.138654 7.998101 4.152556 6.577443 4.593829 44 H 2.832055 5.172492 2.673315 3.655774 2.563774 45 H 4.124973 4.623509 3.787136 2.567248 3.040391 46 H 4.264053 7.491996 6.345935 2.675441 3.066901 47 H 4.446316 8.655662 6.894522 3.900225 2.515281 48 H 3.082164 7.938156 5.820899 3.767268 2.478392 36 37 38 39 40 36 H 0.000000 37 H 2.307686 0.000000 38 H 4.715698 2.456830 0.000000 39 H 6.316932 4.963684 4.310940 0.000000 40 H 4.778215 4.305634 4.962814 2.471809 0.000000 41 H 8.260052 8.878054 10.163053 7.379682 5.476660 42 H 11.135740 12.313733 13.990446 11.620981 9.532978 43 H 9.764815 11.231554 13.200124 11.583807 9.272013 44 H 6.048397 7.156645 9.107802 8.320724 6.121725 45 H 4.872209 5.595498 7.402021 6.688403 4.610571 46 H 5.834811 6.905465 8.485251 6.414807 4.083663 47 H 5.385367 6.973231 8.876366 7.571417 5.188393 48 H 6.721940 8.137322 9.952562 8.122194 5.739137 41 42 43 44 45 41 H 0.000000 42 H 4.293470 0.000000 43 H 4.959263 2.527165 0.000000 44 H 4.507305 6.023604 4.557843 0.000000 45 H 4.587623 7.222264 6.105860 1.770772 0.000000 46 H 3.520456 6.409433 6.070549 4.785372 4.436874 47 H 4.920147 6.891278 6.000180 4.917895 4.848276 48 H 3.580917 5.150166 4.557152 4.432759 4.762428 46 47 48 46 H 0.000000 47 H 1.774662 0.000000 48 H 1.774569 1.770110 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268812 0.0712150 0.0648095 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0312632550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= -0.000034 0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3704 3603. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2833 2711. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399389 A.U. after 3 cycles NFock= 3 Conv=0.91D-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 0.000000245 0.000002191 0.000001512 2 9 0.000000451 0.000002159 0.000001471 3 9 -0.000001913 -0.000000685 -0.000000937 4 8 -0.000000517 -0.000000294 -0.000000420 5 7 0.000001713 -0.000000477 0.000000109 6 7 0.000002175 -0.000001375 -0.000000508 7 7 0.000002633 -0.000001409 -0.000000526 8 7 -0.000000492 0.000000450 0.000000023 9 7 -0.000000111 -0.000003525 -0.000002298 10 6 0.000002513 -0.000002233 -0.000000665 11 6 0.000002062 -0.000000881 0.000000054 12 6 0.000001326 0.000000460 0.000000344 13 6 0.000000038 0.000000491 0.000000371 14 6 -0.000000641 0.000001530 0.000000833 15 6 -0.000002081 0.000001579 0.000000586 16 6 -0.000000350 0.000001241 0.000000678 17 6 0.000000195 0.000001419 0.000001046 18 6 0.000000020 0.000000592 0.000000469 19 6 -0.000000171 -0.000002810 -0.000001946 20 6 -0.000000088 -0.000000327 -0.000000116 21 6 0.000000550 -0.000000383 -0.000000068 22 6 0.000000587 -0.000001195 -0.000000687 23 6 -0.000000073 -0.000002001 -0.000001190 24 6 -0.000000721 -0.000001953 -0.000001465 25 6 -0.000000433 -0.000001244 -0.000000938 26 6 -0.000000412 0.000000599 0.000000262 27 6 -0.000001041 -0.000000132 -0.000000358 28 6 -0.000001644 0.000000072 -0.000000081 29 6 -0.000001052 0.000000865 0.000000223 30 6 -0.000000497 0.000001560 0.000000844 31 6 -0.000000249 0.000001360 0.000000855 32 1 0.000002821 -0.000002787 -0.000001220 33 1 0.000002242 0.000000054 0.000000461 34 1 -0.000000453 -0.000000481 -0.000000296 35 1 -0.000000275 0.000002019 0.000001286 36 1 0.000000644 0.000001698 0.000001256 37 1 0.000001100 0.000000245 0.000000379 38 1 0.000000990 -0.000001170 -0.000000572 39 1 -0.000001118 -0.000002617 -0.000001923 40 1 -0.000001079 -0.000001160 -0.000000950 41 1 -0.000001392 -0.000000685 -0.000000734 42 1 -0.000001387 0.000000912 0.000000327 43 1 -0.000000281 0.000002203 0.000001393 44 1 0.000001562 0.000000994 0.000001052 45 1 0.000001494 0.000000303 0.000000434 46 1 -0.000002359 0.000000905 0.000000091 47 1 -0.000002285 0.000002220 0.000000907 48 1 -0.000002248 0.000001703 0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003525 RMS 0.000001271 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 0.000000180 RMS 0.000000046 Search for a local minimum. Step number 23 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= 6.87D-11 DEPred=-1.04D-11 R=-6.59D+00 Trust test=-6.59D+00 RLast= 5.96D-05 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 ITU= -1 1 0 Eigenvalues --- 0.00144 0.00228 0.00241 0.00374 0.00447 Eigenvalues --- 0.00810 0.00909 0.01270 0.01421 0.01578 Eigenvalues --- 0.01740 0.01822 0.01952 0.01996 0.02018 Eigenvalues --- 0.02082 0.02093 0.02105 0.02125 0.02132 Eigenvalues --- 0.02143 0.02159 0.02165 0.02168 0.02188 Eigenvalues --- 0.02195 0.02216 0.02226 0.02240 0.02415 Eigenvalues --- 0.02440 0.02517 0.03134 0.04373 0.04575 Eigenvalues --- 0.04843 0.05107 0.05346 0.05470 0.05548 Eigenvalues --- 0.05760 0.05898 0.06608 0.06871 0.07032 Eigenvalues --- 0.07383 0.08068 0.08385 0.09736 0.12416 Eigenvalues --- 0.14467 0.14775 0.15790 0.15927 0.15967 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16011 Eigenvalues --- 0.16024 0.16072 0.16155 0.17207 0.18047 Eigenvalues --- 0.19000 0.19684 0.20347 0.21761 0.22019 Eigenvalues --- 0.22254 0.22821 0.23018 0.23434 0.23514 Eigenvalues --- 0.23928 0.24170 0.24596 0.24858 0.24938 Eigenvalues --- 0.24987 0.25182 0.25345 0.25752 0.26430 Eigenvalues --- 0.27030 0.28122 0.28733 0.29414 0.29836 Eigenvalues --- 0.31850 0.33363 0.33991 0.34362 0.34390 Eigenvalues --- 0.34526 0.34804 0.34874 0.35124 0.35342 Eigenvalues --- 0.35384 0.35414 0.35463 0.35474 0.35522 Eigenvalues --- 0.35715 0.35870 0.36013 0.36188 0.36974 Eigenvalues --- 0.37524 0.38859 0.40557 0.41319 0.41658 Eigenvalues --- 0.42470 0.43307 0.43693 0.44825 0.45336 Eigenvalues --- 0.46091 0.46219 0.46310 0.46702 0.47020 Eigenvalues --- 0.47432 0.48543 0.48676 0.49785 0.50047 Eigenvalues --- 0.51352 0.51772 0.52826 0.54037 0.57738 Eigenvalues --- 0.63208 0.65403 1.25411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.73726450D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.72855 0.33881 -0.05452 -0.03452 0.02168 Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31192 0.00000 0.00000 0.00000 0.00000 3.31192 R2 3.26280 0.00000 0.00000 0.00000 0.00000 3.26280 R3 2.57737 0.00000 0.00000 0.00000 0.00000 2.57737 R4 2.55705 0.00000 0.00000 0.00000 0.00000 2.55705 R5 2.67219 0.00000 0.00000 0.00000 0.00000 2.67219 R6 1.84920 0.00000 0.00000 0.00000 0.00000 1.84920 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55253 0.00000 0.00000 0.00000 0.00000 2.55253 R9 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R10 2.50397 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50556 0.00000 0.00000 0.00000 0.00000 2.50556 R13 2.46827 0.00000 0.00000 0.00000 0.00000 2.46827 R14 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R15 2.20022 0.00000 0.00000 0.00000 0.00000 2.20022 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00000 2.85522 R25 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.70582 0.00000 0.00000 0.00000 0.00000 2.70582 R33 2.65859 0.00000 0.00000 0.00000 0.00000 2.65859 R34 2.65725 0.00000 0.00000 0.00000 0.00000 2.65725 R35 2.62245 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62469 0.00000 0.00000 0.00000 0.00000 2.62469 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62500 0.00000 0.00000 0.00000 0.00000 2.62500 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62434 0.00000 0.00000 0.00000 0.00000 2.62434 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55930 0.00000 0.00000 0.00000 0.00000 1.55930 A2 1.86064 0.00000 0.00000 0.00000 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0.00000 0.00000 2.12042 A80 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A81 2.08066 0.00000 0.00000 0.00000 0.00000 2.08066 A82 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D2 3.11447 0.00000 0.00000 0.00000 0.00000 3.11447 D3 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D4 -3.11481 0.00000 0.00000 0.00000 0.00000 -3.11481 D5 1.27505 0.00000 0.00000 0.00000 0.00000 1.27505 D6 -0.82542 0.00000 0.00000 0.00000 0.00000 -0.82542 D7 -2.92509 0.00000 -0.00001 0.00000 0.00000 -2.92510 D8 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D9 3.12525 0.00000 0.00000 0.00000 0.00000 3.12525 D10 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D11 -3.13163 0.00000 0.00000 0.00000 0.00000 -3.13163 D12 -3.12407 0.00000 0.00000 0.00000 0.00000 -3.12407 D13 0.02821 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10700 0.00000 0.00000 0.00000 0.00000 3.10700 D72 -0.02137 0.00000 0.00000 0.00000 0.00000 -0.02137 D73 2.88839 0.00000 -0.00001 -0.00003 -0.00004 2.88835 D74 -0.25511 0.00000 -0.00001 -0.00003 -0.00004 -0.25515 D75 -0.26710 0.00000 -0.00001 -0.00003 -0.00004 -0.26714 D76 2.87259 0.00000 -0.00001 -0.00003 -0.00004 2.87254 D77 3.13083 0.00000 0.00000 0.00000 0.00000 3.13083 D78 -0.02791 0.00000 0.00000 0.00000 -0.00001 -0.02792 D79 -0.00888 0.00000 0.00000 0.00000 0.00000 -0.00889 D80 3.11556 0.00000 0.00000 0.00000 -0.00001 3.11556 D81 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D82 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D83 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D84 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D85 0.00585 0.00000 0.00000 0.00000 0.00000 0.00585 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11882 D88 0.01401 0.00000 0.00000 0.00000 0.00000 0.01402 D89 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D92 -3.13261 0.00000 0.00000 0.00000 0.00000 -3.13261 D93 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D94 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D95 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D96 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13287 D99 3.13807 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D101 -3.13026 0.00000 0.00000 0.00000 0.00000 -3.13026 D102 0.01204 0.00000 0.00000 0.00000 0.00000 0.01204 D103 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D104 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D105 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D106 3.13091 0.00000 0.00000 0.00000 0.00000 3.13091 D107 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D112 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14085 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D122 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.082039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977139 7.981959 6.709603 2 9 0 -1.990320 10.824538 2.785440 3 9 0 2.388240 9.336763 -0.083541 4 8 0 1.104674 8.427066 4.470541 5 7 0 1.120864 11.247344 5.075475 6 7 0 2.165348 10.973110 5.905282 7 7 0 2.660953 12.731751 4.557666 8 7 0 -0.490516 7.369508 6.505387 9 7 0 3.756867 4.161933 12.007807 10 6 0 3.056693 11.888206 5.553369 11 6 0 1.439197 12.295045 4.284597 12 6 0 -0.095108 10.449744 5.109826 13 6 0 -0.041660 9.199773 4.173207 14 6 0 -1.346434 8.339691 4.380555 15 6 0 -1.371793 7.107061 3.452701 16 6 0 -1.471199 7.890542 5.817765 17 6 0 -2.190336 7.270818 8.072085 18 6 0 -0.870217 7.017289 7.791421 19 6 0 2.973788 4.647129 11.295780 20 6 0 0.117857 6.414530 8.703635 21 6 0 -0.127921 6.321561 10.085744 22 6 0 0.801161 5.741350 10.937794 23 6 0 2.010399 5.243545 10.420341 24 6 0 2.271064 5.336934 9.042657 25 6 0 1.332222 5.916564 8.199025 26 6 0 0.080625 9.646669 2.713008 27 6 0 1.194127 9.282332 1.947378 28 6 0 1.298453 9.705878 0.628556 29 6 0 0.330525 10.490571 0.015392 30 6 0 -0.784905 10.861635 0.765540 31 6 0 -0.886607 10.438147 2.083510 32 1 0 4.022345 11.953343 6.036235 33 1 0 0.761851 12.702470 3.547906 34 1 0 0.928674 7.982755 5.324461 35 1 0 -2.204513 8.973479 4.145138 36 1 0 -2.740908 7.066413 8.978203 37 1 0 -1.045534 6.719346 10.504888 38 1 0 0.601186 5.678071 12.001577 39 1 0 3.202621 4.953496 8.641259 40 1 0 1.532035 5.980038 7.136202 41 1 0 1.970762 8.670430 2.386105 42 1 0 0.447835 10.800475 -1.016466 43 1 0 -1.574057 11.472604 0.342490 44 1 0 -0.935101 11.090072 4.839080 45 1 0 -0.223416 10.126046 6.142840 46 1 0 -0.492800 6.482283 3.625651 47 1 0 -2.267169 6.509689 3.642677 48 1 0 -1.382077 7.413013 2.404167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945009 0.000000 3 F 8.761826 5.442087 0.000000 4 O 4.676827 4.262209 4.818170 0.000000 5 N 5.488783 3.886193 5.645531 2.884472 0.000000 6 N 6.003256 5.198563 6.212352 3.108995 1.361884 7 N 7.679807 5.330346 5.756833 4.578199 2.200787 8 N 2.569065 5.293831 7.454616 2.793502 4.436080 9 N 9.381387 12.746471 13.223189 9.057366 10.257133 10 C 7.280300 5.853646 6.223460 4.118542 2.094402 11 C 6.632299 4.021375 5.360294 3.886868 1.350741 12 C 4.117687 3.022428 5.863174 2.437086 1.454625 13 C 4.066130 2.891891 4.903375 1.414059 2.521527 14 C 2.865595 3.022159 5.905091 2.454315 3.876200 15 C 3.734969 3.827198 5.622671 2.985180 5.097910 16 C 1.752594 4.251214 7.198072 2.956009 4.305567 17 C 1.726598 6.373190 9.578399 5.016484 5.979672 18 C 2.557350 6.388241 8.832470 4.112895 5.406860 19 C 8.219954 11.628784 12.321708 8.022804 9.256800 20 C 4.001500 7.675781 9.534597 4.789905 6.125819 21 C 4.719459 8.777230 10.901232 6.122331 7.136217 22 C 6.097006 10.004601 11.701096 7.009319 8.048911 23 C 6.792939 10.268639 11.279571 6.808470 8.087302 24 C 6.323206 9.350185 9.964931 5.640357 7.210717 25 C 5.005479 8.027103 9.022961 4.500665 6.182107 26 C 5.300372 2.383576 3.638931 2.371714 3.037352 27 C 6.462911 3.636131 2.356587 2.665677 3.694812 28 C 7.630971 4.088958 1.353131 4.053858 4.709856 29 C 7.876943 3.629190 2.361197 4.970484 5.177044 30 C 6.959189 2.352530 3.621466 4.819198 4.728242 31 C 5.639496 1.363886 4.078453 3.702373 3.692777 32 H 8.075772 6.927771 6.853354 4.837234 3.136891 33 H 6.801440 3.417957 5.211577 4.387238 2.140035 34 H 4.144151 4.800300 5.762826 0.978554 3.279706 35 H 2.855965 2.306746 6.253566 3.369743 4.134504 36 H 2.457759 7.282664 10.657291 6.079382 6.901069 37 H 4.441788 8.794038 11.434881 6.629709 7.394225 38 H 6.790972 10.869186 12.752634 8.032868 8.902682 39 H 7.147890 9.783986 9.797877 5.819103 7.527353 40 H 4.952002 7.403060 8.007833 3.643670 5.670993 41 H 6.606690 4.526569 2.591803 2.270289 3.820410 42 H 8.908794 4.516599 2.603454 6.014296 6.145276 43 H 7.395496 2.561497 4.521406 5.787202 5.451100 44 H 4.162828 2.324099 6.192809 3.374626 2.075478 45 H 3.535720 3.857717 6.797907 2.728908 2.050284 46 H 4.234587 4.669443 5.496049 2.654796 5.235620 47 H 3.475294 4.407881 6.599233 3.966234 5.998088 48 H 4.626521 3.486234 4.909663 3.388530 5.301198 6 7 8 9 10 6 N 0.000000 7 N 2.270355 0.000000 8 N 4.516601 6.517593 0.000000 9 N 9.282558 11.408217 7.655418 0.000000 10 C 1.325044 1.363673 5.823028 10.091843 0.000000 11 C 2.213917 1.325883 5.737301 11.452820 2.095614 12 C 2.452819 3.620540 3.404672 10.097348 3.492815 13 C 3.318989 4.463944 2.998400 10.059304 4.328084 14 C 4.646751 5.948169 2.487722 10.083269 5.775377 15 C 5.785573 7.008647 3.188169 10.400326 6.847164 16 C 4.768055 6.488439 1.306154 8.919182 6.045910 17 C 6.113426 8.106043 2.313800 7.779736 7.429368 18 C 5.331106 7.455294 1.386404 6.880471 6.644948 19 C 8.350394 10.529062 6.508503 1.164308 9.242042 20 C 5.727447 7.972683 2.472730 5.406861 6.965778 21 C 6.661250 8.912239 3.748149 4.842510 7.853135 22 C 7.386373 9.645236 4.895463 3.517909 8.477222 23 C 7.296415 9.532439 5.108929 2.596168 8.302629 24 C 6.451417 8.657394 4.265609 3.518573 7.464014 25 C 5.614624 7.840395 2.881289 4.844013 6.755279 26 C 4.036845 4.424769 4.460247 11.401332 4.684989 27 C 4.412142 4.567677 5.222295 11.575766 4.823163 28 C 5.495563 5.142977 6.572380 12.894436 5.666370 29 C 6.187909 5.575485 7.248115 13.986047 6.328868 30 C 5.927340 5.454493 6.725136 13.852880 6.223747 31 C 4.920016 4.895636 5.396891 12.627130 5.449057 32 H 2.103912 2.155336 6.449617 9.820195 1.081612 33 H 3.243102 2.151061 6.225399 12.388737 3.154554 34 H 3.287694 5.112898 1.945445 8.201492 4.453472 35 H 5.117842 6.161781 3.328856 10.977731 6.177300 36 H 6.984015 8.989845 3.357224 7.735346 8.281990 37 H 7.039932 9.233445 4.089837 5.644660 8.250025 38 H 8.224892 10.459869 5.853279 3.501004 9.283031 39 H 6.693075 8.801726 4.902890 3.502486 7.592533 40 H 5.181410 7.314980 2.533627 5.655787 6.303680 41 H 4.210083 4.656863 4.971798 10.774686 4.643802 42 H 7.133740 6.300688 8.320475 14.988383 7.152065 43 H 6.721405 6.106429 7.482697 14.762936 6.983540 44 H 3.280739 3.963068 4.100833 11.018363 4.132995 45 H 2.545612 4.197864 2.793078 9.263430 3.769854 46 H 5.694734 7.061916 3.013312 9.680095 6.748259 47 H 6.684961 7.989846 3.477196 10.572435 7.805299 48 H 6.125056 7.019446 4.197235 11.366978 7.046099 11 12 13 14 15 11 C 0.000000 12 C 2.537761 0.000000 13 C 3.433082 1.562863 0.000000 14 C 4.838779 2.559293 1.576442 0.000000 15 C 5.958935 3.943289 2.582214 1.543028 0.000000 16 C 5.497332 2.990706 2.542094 1.510919 2.493443 17 C 7.263707 4.823954 4.851693 3.934724 4.694203 18 C 6.744325 4.424194 4.305951 3.689110 4.368539 19 C 10.488197 9.019672 8.974995 8.950959 9.297808 20 C 7.473574 5.407751 5.320508 4.953727 5.501906 21 C 8.472997 6.465503 6.576446 6.173071 6.794225 22 C 9.360718 7.545693 7.643996 7.372986 7.912871 23 C 9.364683 7.729116 7.673940 7.571886 7.966174 24 C 8.470328 6.870717 6.631874 6.621030 6.902997 25 C 7.484598 5.668345 5.373473 5.256182 5.590757 26 C 3.365933 2.533880 1.531943 2.554487 3.017661 27 C 3.820876 3.609163 2.547214 3.641892 3.685343 28 C 4.482212 4.751540 3.823166 4.789509 4.675453 29 C 4.765647 5.112347 4.369452 5.147147 5.114794 30 C 4.402846 4.417952 3.863469 4.443405 4.654256 31 C 3.701651 3.128130 2.571836 3.145056 3.634037 32 H 3.139689 4.480230 5.250634 6.680086 7.697911 33 H 1.080512 2.872063 3.647673 4.916504 5.989166 34 H 4.465176 2.679596 1.935992 2.488871 3.092326 35 H 4.932431 2.749467 2.174840 1.092432 2.157871 36 H 8.175684 5.780270 5.909750 4.970328 5.692741 37 H 8.715178 6.627660 6.873897 6.342201 7.070369 38 H 10.199921 8.411297 8.608078 8.304060 8.889204 39 H 8.717139 7.318113 6.965610 7.093224 7.244601 40 H 6.929617 5.170306 4.650005 4.631105 4.823959 41 H 4.126096 3.853886 2.742951 3.884715 3.841149 42 H 5.596231 6.160297 5.452941 6.196991 6.076661 43 H 5.029544 5.095196 4.710456 5.115948 5.363981 44 H 2.719688 1.090372 2.194278 2.818517 4.239945 45 H 3.304831 1.090120 2.184141 2.749161 4.203558 46 H 6.160765 4.254608 2.808576 2.179114 1.092194 47 H 6.900692 4.732273 3.531417 2.177412 1.092996 48 H 5.943891 4.265984 2.849339 2.183143 1.092308 16 17 18 19 20 16 C 0.000000 17 C 2.446052 0.000000 18 C 2.240327 1.373231 0.000000 19 C 7.764423 6.629036 5.716166 0.000000 20 C 3.609979 2.541621 1.473684 4.242553 0.000000 21 C 4.741491 3.034710 2.509773 3.726728 1.406867 22 C 5.999778 4.415950 3.784335 2.458817 2.431366 23 C 6.349158 5.222099 4.284313 1.431860 2.810694 24 C 5.561058 4.958427 3.775822 2.458905 2.431552 25 C 4.174464 3.776046 2.495690 3.727747 1.406159 26 C 3.889943 6.286623 5.797242 10.345519 6.807035 27 C 4.901116 7.280990 6.598846 10.585127 7.418198 28 C 6.155836 8.573639 7.952250 11.924234 8.799641 29 C 6.608623 9.035034 8.600703 12.976124 9.599214 30 C 5.901134 8.261647 8.009324 12.791943 9.143581 31 C 4.558147 6.898892 6.654531 11.545755 7.811818 32 H 6.836162 8.041650 7.168157 9.063280 7.282754 33 H 5.770045 7.660708 7.279584 11.393451 8.156866 34 H 2.451783 4.217169 3.202190 7.139015 3.812554 35 H 2.123248 4.280206 4.347689 9.831773 5.720272 36 H 3.504242 1.079797 2.215931 6.624337 2.944975 37 H 4.849949 2.744672 2.735399 4.590701 2.165850 38 H 6.886895 5.076450 4.656602 2.681460 3.413561 39 H 6.200238 5.897281 4.644295 2.681922 3.413836 40 H 3.795749 4.049448 2.697409 4.599715 2.155348 41 H 4.922562 7.183594 6.326253 9.827274 6.959420 42 H 7.671840 10.100504 9.676189 13.994124 10.668916 43 H 6.543729 8.819379 8.708145 13.683733 9.917431 44 H 3.388543 5.158938 5.030715 9.923704 6.156639 45 H 2.580720 3.967756 3.577784 8.172725 4.522111 46 H 2.783132 4.824333 4.216908 8.614865 5.115018 47 H 2.696541 4.494983 4.406950 9.460800 5.595596 48 H 3.447990 5.727023 5.425966 10.280294 6.552104 21 22 23 24 25 21 C 0.000000 22 C 1.387742 0.000000 23 C 2.417951 1.406352 0.000000 24 C 2.795111 2.432224 1.405233 0.000000 25 C 2.419865 2.795279 2.418083 1.388925 0.000000 26 C 8.090554 9.133334 9.083749 7.964690 6.751041 27 C 8.760535 9.670603 9.421741 8.189563 7.101447 28 C 10.145272 11.056454 10.784170 9.530516 8.465934 29 C 10.908841 11.919541 11.773539 10.574364 9.428508 30 C 10.387979 11.498160 11.514853 10.410184 9.175655 31 C 9.030927 10.163996 10.241059 9.188199 7.922590 32 H 8.083329 8.543429 8.263758 7.475455 6.953929 33 H 9.178835 10.152299 10.218845 9.312418 8.246620 34 H 5.152259 6.045632 5.885694 4.756822 3.563020 35 H 6.829033 8.100673 8.429475 7.565774 6.187666 36 H 2.934135 4.259347 5.289378 5.302368 4.303446 37 H 1.084403 2.134049 3.394682 3.879304 3.408106 38 H 2.148510 1.084263 2.162175 3.414684 3.879522 39 H 3.879516 3.414938 2.161169 1.084410 2.149760 40 H 3.401748 3.878563 3.399532 2.143436 1.083303 41 H 8.319020 9.114761 8.734647 7.450641 6.463864 42 H 11.985459 12.985528 12.810996 11.591393 10.467091 43 H 11.115555 12.278005 12.377907 11.319201 10.051924 44 H 7.135666 8.295647 8.602809 7.813332 6.572303 45 H 5.479938 6.577758 6.864820 6.129189 4.936359 46 H 6.472385 7.462624 7.346311 6.188273 4.956459 47 H 6.791530 7.951335 8.114027 7.150573 5.836755 48 H 7.859440 8.965700 8.970760 7.856532 6.571693 26 27 28 29 30 26 C 0.000000 27 C 1.399578 0.000000 28 C 2.414861 1.389088 0.000000 29 C 2.837561 2.436846 1.388740 0.000000 30 C 2.453144 2.794191 2.386403 1.394487 0.000000 31 C 1.399373 2.384092 2.725362 2.400265 1.388067 32 H 5.648162 5.643746 6.458613 7.212475 7.216765 33 H 3.240222 3.800776 4.217832 4.190131 3.677321 34 H 3.210527 3.628231 5.015717 5.901960 5.657567 35 H 2.779575 4.059100 5.017323 5.077676 4.123361 36 H 7.339716 8.356273 9.643641 10.074251 9.256214 37 H 8.399455 9.209558 10.580906 11.231438 10.586850 38 H 10.114260 10.697158 12.085322 12.919057 12.451470 39 H 8.180275 8.220761 9.508649 10.644892 10.622308 40 H 5.925826 6.159807 7.502393 8.514368 8.353654 41 H 2.152331 1.081697 2.147820 3.409336 3.875734 42 H 3.921108 3.412636 2.151230 1.083759 2.167702 43 H 3.419264 3.877602 3.384445 2.167675 1.083982 44 H 2.763203 4.020382 4.963191 5.022865 4.082704 45 H 3.476491 4.508125 5.735849 6.163226 5.456347 46 H 3.342914 3.674588 4.752129 5.456941 5.238729 47 H 4.027042 4.747858 5.658110 5.979350 5.423510 48 H 2.687768 3.215562 3.949084 4.255656 3.864545 31 32 33 34 35 31 C 0.000000 32 H 6.482104 0.000000 33 H 3.160543 4.169388 0.000000 34 H 4.452860 5.083600 5.045759 0.000000 35 H 2.851743 7.157485 4.802226 3.491303 0.000000 36 H 7.895810 8.847533 8.574531 5.258834 5.223326 37 H 9.207299 8.546753 9.352219 5.685993 6.846222 38 H 11.101347 9.309601 10.992386 7.071258 8.969687 39 H 9.476670 7.513718 9.588858 5.034719 8.100152 40 H 7.159209 6.564445 7.658991 2.767187 5.645258 41 H 3.373566 5.320711 4.366761 3.192614 4.540810 42 H 3.394388 7.990421 4.954764 6.955438 6.083997 43 H 2.138653 7.998097 4.152557 6.577442 4.593826 44 H 2.832053 5.172493 2.673312 3.655772 2.563773 45 H 4.124972 4.623512 3.787135 2.567246 3.040390 46 H 4.264053 7.491993 6.345937 2.675437 3.066901 47 H 4.446317 8.655661 6.894525 3.900222 2.515284 48 H 3.082166 7.938154 5.820903 3.767266 2.478394 36 37 38 39 40 36 H 0.000000 37 H 2.307708 0.000000 38 H 4.715705 2.456831 0.000000 39 H 6.316920 4.963684 4.310940 0.000000 40 H 4.778202 4.305634 4.962815 2.471810 0.000000 41 H 8.260052 8.878029 10.163033 7.379704 5.476688 42 H 11.135740 12.313706 13.990425 11.621001 9.533001 43 H 9.764815 11.231524 13.200099 11.583825 9.272034 44 H 6.048398 7.156593 9.107761 8.320750 6.121763 45 H 4.872207 5.595439 7.401976 6.688430 4.610614 46 H 5.834810 6.905477 8.485263 6.414800 4.083648 47 H 5.385369 6.973255 8.876387 7.571405 5.188371 48 H 6.721942 8.137329 9.952569 8.122192 5.739131 41 42 43 44 45 41 H 0.000000 42 H 4.293471 0.000000 43 H 4.959263 2.527166 0.000000 44 H 4.507305 6.023603 4.557841 0.000000 45 H 4.587625 7.222264 6.105859 1.770772 0.000000 46 H 3.520455 6.409433 6.070549 4.785370 4.436871 47 H 4.920146 6.891278 6.000180 4.917895 4.848276 48 H 3.580915 5.150165 4.557153 4.432759 4.762428 46 47 48 46 H 0.000000 47 H 1.774662 0.000000 48 H 1.774569 1.770110 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268811 0.0712151 0.0648096 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0315110430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= 0.000035 0.000003 -0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3701. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3522 3438. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3701. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 3667 731. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399389 A.U. after 3 cycles NFock= 3 Conv=0.86D-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 0.000002241 0.000001575 2 9 0.000000350 0.000002193 0.000001475 3 9 -0.000002095 -0.000000631 -0.000000766 4 8 -0.000000449 -0.000000397 0.000000028 5 7 0.000001767 -0.000000837 0.000000254 6 7 0.000001853 -0.000001479 -0.000000594 7 7 0.000002828 -0.000001561 -0.000000253 8 7 -0.000000211 0.000000304 0.000000050 9 7 0.000000111 -0.000003677 -0.000002112 10 6 0.000002747 -0.000001764 -0.000000906 11 6 0.000002127 -0.000000590 -0.000000241 12 6 0.000001269 0.000000751 0.000000467 13 6 -0.000000136 0.000000331 0.000000179 14 6 -0.000000879 0.000001526 0.000000543 15 6 -0.000001924 0.000001346 0.000000475 16 6 -0.000000503 0.000001376 0.000000792 17 6 0.000000448 0.000001342 0.000001013 18 6 -0.000000081 0.000000673 0.000000597 19 6 -0.000000284 -0.000002688 -0.000001978 20 6 -0.000000104 -0.000000340 -0.000000358 21 6 0.000000471 -0.000000286 -0.000000100 22 6 0.000000308 -0.000001162 -0.000000361 23 6 0.000000024 -0.000002075 -0.000001305 24 6 -0.000000420 -0.000002055 -0.000001577 25 6 -0.000000757 -0.000001042 -0.000000970 26 6 -0.000000419 0.000000728 0.000000207 27 6 -0.000001301 0.000000000 -0.000000133 28 6 -0.000001182 -0.000000012 -0.000000501 29 6 -0.000001185 0.000000847 0.000000414 30 6 -0.000000685 0.000001654 0.000000843 31 6 -0.000000082 0.000001315 0.000000751 32 1 0.000002717 -0.000002880 -0.000001195 33 1 0.000002181 -0.000000067 0.000000535 34 1 -0.000000191 -0.000000455 -0.000000495 35 1 -0.000000245 0.000001866 0.000001382 36 1 0.000000578 0.000001711 0.000001172 37 1 0.000001161 0.000000155 0.000000328 38 1 0.000001008 -0.000001217 -0.000000645 39 1 -0.000001167 -0.000002553 -0.000001898 40 1 -0.000001068 -0.000001137 -0.000000908 41 1 -0.000001341 -0.000000775 -0.000000759 42 1 -0.000001367 0.000000896 0.000000297 43 1 -0.000000186 0.000002158 0.000001374 44 1 0.000001620 0.000000875 0.000001141 45 1 0.000001503 0.000000330 0.000000398 46 1 -0.000002460 0.000000945 0.000000028 47 1 -0.000002266 0.000002364 0.000000937 48 1 -0.000002274 0.000001751 0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003677 RMS 0.000001274 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 0.000000492 RMS 0.000000089 Search for a local minimum. Step number 24 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -6.50D-11 DEPred=-9.08D-12 R= 7.16D+00 Trust test= 7.16D+00 RLast= 8.65D-05 DXMaxT set to 1.06D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 ITU= 1 -1 1 0 Eigenvalues --- 0.00146 0.00229 0.00253 0.00440 0.00590 Eigenvalues --- 0.00777 0.00914 0.01256 0.01379 0.01579 Eigenvalues --- 0.01738 0.01830 0.01934 0.01983 0.02020 Eigenvalues --- 0.02082 0.02088 0.02111 0.02123 0.02139 Eigenvalues --- 0.02145 0.02161 0.02165 0.02187 0.02194 Eigenvalues --- 0.02197 0.02216 0.02225 0.02236 0.02400 Eigenvalues --- 0.02443 0.02456 0.03143 0.04374 0.04508 Eigenvalues --- 0.04907 0.04994 0.05282 0.05470 0.05535 Eigenvalues --- 0.05696 0.05924 0.06596 0.06759 0.07065 Eigenvalues --- 0.07411 0.07840 0.08384 0.09721 0.12364 Eigenvalues --- 0.14160 0.14614 0.15818 0.15930 0.15969 Eigenvalues --- 0.16001 0.16002 0.16004 0.16004 0.16017 Eigenvalues --- 0.16022 0.16031 0.16160 0.17242 0.18029 Eigenvalues --- 0.18969 0.19431 0.20194 0.21699 0.22024 Eigenvalues --- 0.22389 0.22755 0.23053 0.23260 0.23572 Eigenvalues --- 0.23847 0.24095 0.24633 0.24784 0.24931 Eigenvalues --- 0.24992 0.25121 0.25352 0.25742 0.26481 Eigenvalues --- 0.27009 0.28087 0.28698 0.29435 0.29816 Eigenvalues --- 0.31857 0.33152 0.33801 0.34315 0.34375 Eigenvalues --- 0.34533 0.34755 0.34912 0.35186 0.35338 Eigenvalues --- 0.35383 0.35419 0.35464 0.35500 0.35511 Eigenvalues --- 0.35684 0.35812 0.35998 0.36073 0.36788 Eigenvalues --- 0.37233 0.38795 0.40078 0.41344 0.41722 Eigenvalues --- 0.42366 0.43129 0.43732 0.44827 0.45068 Eigenvalues --- 0.46018 0.46170 0.46295 0.46836 0.47220 Eigenvalues --- 0.47427 0.48142 0.48596 0.49518 0.49813 Eigenvalues --- 0.51284 0.51729 0.52739 0.54103 0.57740 Eigenvalues --- 0.63299 0.65565 1.25188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.79206551D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.39200 0.39518 0.18267 0.02260 0.00756 Iteration 1 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31192 0.00000 0.00000 0.00000 0.00000 3.31192 R2 3.26280 0.00000 0.00000 0.00000 0.00000 3.26280 R3 2.57737 0.00000 0.00000 0.00000 0.00000 2.57737 R4 2.55705 0.00000 0.00000 0.00000 0.00000 2.55705 R5 2.67219 0.00000 0.00000 0.00000 0.00000 2.67219 R6 1.84920 0.00000 0.00000 0.00000 0.00000 1.84920 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55253 0.00000 0.00000 0.00000 0.00000 2.55253 R9 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R10 2.50397 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50556 0.00000 0.00000 0.00000 0.00000 2.50556 R13 2.46827 0.00000 0.00000 0.00000 0.00000 2.46827 R14 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R15 2.20022 0.00000 0.00000 0.00000 0.00000 2.20022 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00000 2.85522 R25 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.70582 0.00000 0.00000 0.00000 0.00000 2.70582 R33 2.65859 0.00000 0.00000 0.00000 0.00000 2.65859 R34 2.65725 0.00000 0.00000 0.00000 0.00000 2.65725 R35 2.62245 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62469 0.00000 0.00000 0.00000 0.00000 2.62469 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62500 0.00000 0.00000 0.00000 0.00000 2.62500 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62434 0.00000 0.00000 0.00000 0.00000 2.62434 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55930 0.00000 0.00000 0.00000 0.00000 1.55930 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A5 2.26028 0.00000 0.00000 0.00000 0.00000 2.26028 A6 1.78751 0.00000 0.00000 0.00000 0.00000 1.78751 A7 1.78651 0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96497 0.00000 0.00000 0.00000 0.00000 1.96497 A9 2.01076 0.00000 0.00000 0.00000 0.00000 2.01076 A10 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A11 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A12 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97774 0.00000 0.00000 0.00000 0.00000 1.97774 A16 1.89243 0.00000 0.00000 0.00000 0.00000 1.89243 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A19 1.91181 0.00000 0.00000 0.00000 0.00000 1.91180 A20 1.89548 0.00000 0.00000 0.00000 0.00000 1.89547 A21 1.91639 0.00000 0.00000 0.00000 0.00000 1.91639 A22 1.92322 0.00000 0.00000 0.00000 0.00000 1.92322 A23 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A24 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A25 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A26 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A27 1.95018 0.00000 0.00000 0.00000 0.00000 1.95018 A28 1.93440 0.00000 0.00000 0.00000 0.00000 1.93440 A29 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A30 1.91045 0.00000 0.00000 0.00000 0.00000 1.91045 A31 1.89754 0.00000 0.00000 0.00000 0.00000 1.89754 A32 1.88871 0.00000 0.00000 0.00000 0.00000 1.88871 A33 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A34 1.92362 0.00000 0.00000 0.00000 0.00000 1.92362 A35 1.93224 0.00000 0.00000 0.00000 0.00000 1.93224 A36 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A37 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A38 1.88833 0.00000 0.00000 0.00000 0.00000 1.88833 A39 1.98020 0.00000 0.00000 0.00000 0.00000 1.98020 A40 2.14063 0.00000 0.00000 0.00000 0.00000 2.14063 A41 2.16199 0.00000 0.00000 0.00000 0.00000 2.16199 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10343 0.00000 0.00000 0.00000 0.00000 2.10343 A44 2.24814 0.00000 0.00000 0.00000 0.00000 2.24814 A45 1.98883 0.00000 0.00000 0.00000 0.00000 1.98883 A46 2.08803 0.00000 0.00000 0.00000 0.00000 2.08802 A47 2.20626 0.00000 0.00000 0.00000 0.00000 2.20626 A48 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A49 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A50 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A53 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A54 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A55 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A56 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A59 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A60 2.09190 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.508004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977140 7.981963 6.709605 2 9 0 -1.990320 10.824540 2.785440 3 9 0 2.388236 9.336758 -0.083543 4 8 0 1.104674 8.427067 4.470541 5 7 0 1.120869 11.247343 5.075472 6 7 0 2.165353 10.973107 5.905275 7 7 0 2.660960 12.731747 4.557659 8 7 0 -0.490517 7.369510 6.505389 9 7 0 3.756868 4.161936 12.007808 10 6 0 3.056701 11.888201 5.553361 11 6 0 1.439203 12.295043 4.284592 12 6 0 -0.095105 10.449746 5.109826 13 6 0 -0.041660 9.199774 4.173208 14 6 0 -1.346435 8.339693 4.380557 15 6 0 -1.371796 7.107062 3.452704 16 6 0 -1.471199 7.890545 5.817768 17 6 0 -2.190337 7.270820 8.072087 18 6 0 -0.870218 7.017291 7.791423 19 6 0 2.973788 4.647131 11.295781 20 6 0 0.117856 6.414530 8.703637 21 6 0 -0.127934 6.321536 10.085742 22 6 0 0.801148 5.741326 10.937792 23 6 0 2.010399 5.243546 10.420342 24 6 0 2.271074 5.336959 9.042662 25 6 0 1.332231 5.916589 8.199030 26 6 0 0.080624 9.646669 2.713008 27 6 0 1.194125 9.282330 1.947377 28 6 0 1.298451 9.705875 0.628555 29 6 0 0.330523 10.490568 0.015391 30 6 0 -0.784906 10.861634 0.765539 31 6 0 -0.886608 10.438147 2.083509 32 1 0 4.022353 11.953336 6.036226 33 1 0 0.761855 12.702469 3.547903 34 1 0 0.928676 7.982756 5.324461 35 1 0 -2.204514 8.973481 4.145141 36 1 0 -2.740909 7.066416 8.978205 37 1 0 -1.045556 6.719301 10.504884 38 1 0 0.601165 5.678027 12.001572 39 1 0 3.202641 4.953541 8.641267 40 1 0 1.532053 5.980081 7.136210 41 1 0 1.970759 8.670426 2.386104 42 1 0 0.447832 10.800471 -1.016468 43 1 0 -1.574058 11.472604 0.342489 44 1 0 -0.935098 11.090075 4.839082 45 1 0 -0.223411 10.126049 6.142840 46 1 0 -0.492805 6.482283 3.625653 47 1 0 -2.267174 6.509694 3.642681 48 1 0 -1.382080 7.413015 2.404170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945010 0.000000 3 F 8.761826 5.442087 0.000000 4 O 4.676829 4.262210 4.818169 0.000000 5 N 5.488786 3.886194 5.645528 2.884469 0.000000 6 N 6.003259 5.198564 6.212348 3.108991 1.361884 7 N 7.679810 5.330347 5.756829 4.578197 2.200787 8 N 2.569065 5.293833 7.454616 2.793504 4.436082 9 N 9.381387 12.746472 13.223188 9.057366 10.257133 10 C 7.280304 5.853647 6.223456 4.118538 2.094402 11 C 6.632302 4.021375 5.360291 3.886866 1.350742 12 C 4.117690 3.022429 5.863173 2.437086 1.454625 13 C 4.066131 2.891892 4.903375 1.414060 2.521526 14 C 2.865595 3.022160 5.905091 2.454316 3.876200 15 C 3.734968 3.827199 5.622671 2.985182 5.097910 16 C 1.752595 4.251215 7.198072 2.956010 4.305568 17 C 1.726598 6.373191 9.578399 5.016486 5.979676 18 C 2.557350 6.388242 8.832471 4.112897 5.406863 19 C 8.219954 11.628785 12.321708 8.022805 9.256800 20 C 4.001500 7.675783 9.534599 4.789907 6.125822 21 C 4.719459 8.777240 10.901240 6.122341 7.136238 22 C 6.097006 10.004609 11.701103 7.009327 8.048929 23 C 6.792940 10.268640 11.279572 6.808471 8.087304 24 C 6.323207 9.350179 9.964925 5.640349 7.210701 25 C 5.005480 8.027097 9.022955 4.500657 6.182089 26 C 5.300373 2.383576 3.638931 2.371715 3.037351 27 C 6.462911 3.636131 2.356587 2.665677 3.694809 28 C 7.630971 4.088958 1.353131 4.053857 4.709855 29 C 7.876943 3.629190 2.361197 4.970484 5.177043 30 C 6.959189 2.352530 3.621467 4.819198 4.728242 31 C 5.639497 1.363886 4.078453 3.702374 3.692777 32 H 8.075775 6.927772 6.853349 4.837230 3.136890 33 H 6.801442 3.417958 5.211576 4.387237 2.140035 34 H 4.144155 4.800302 5.762825 0.978553 3.279705 35 H 2.855965 2.306748 6.253566 3.369744 4.134505 36 H 2.457758 7.282665 10.657291 6.079384 6.901073 37 H 4.441787 8.794054 11.434894 6.629725 7.394261 38 H 6.790972 10.869198 12.752644 8.032880 8.902710 39 H 7.147891 9.783975 9.797864 5.819089 7.527324 40 H 4.952004 7.403046 8.007819 3.643650 5.670958 41 H 6.606690 4.526569 2.591802 2.270288 3.820407 42 H 8.908795 4.516599 2.603454 6.014296 6.145274 43 H 7.395497 2.561498 4.521406 5.787203 5.451101 44 H 4.162830 2.324101 6.192810 3.374626 2.075479 45 H 3.535725 3.857719 6.797906 2.728907 2.050284 46 H 4.234586 4.669444 5.496050 2.654799 5.235620 47 H 3.475292 4.407880 6.599233 3.966236 5.998087 48 H 4.626520 3.486233 4.909662 3.388530 5.301196 6 7 8 9 10 6 N 0.000000 7 N 2.270355 0.000000 8 N 4.516602 6.517595 0.000000 9 N 9.282558 11.408217 7.655418 0.000000 10 C 1.325044 1.363673 5.823030 10.091843 0.000000 11 C 2.213917 1.325884 5.737302 11.452820 2.095614 12 C 2.452818 3.620540 3.404674 10.097347 3.492815 13 C 3.318987 4.463943 2.998401 10.059304 4.328083 14 C 4.646750 5.948169 2.487722 10.083269 5.775377 15 C 5.785571 7.008647 3.188169 10.400326 6.847163 16 C 4.768056 6.488440 1.306154 8.919182 6.045911 17 C 6.113431 8.106048 2.313800 7.779737 7.429373 18 C 5.331109 7.455298 1.386404 6.880471 6.644951 19 C 8.350394 10.529063 6.508503 1.164308 9.242043 20 C 5.727451 7.972687 2.472730 5.406861 6.965782 21 C 6.661274 8.912263 3.748152 4.842510 7.853161 22 C 7.386394 9.645258 4.895465 3.517909 8.477245 23 C 7.296417 9.532441 5.108929 2.596168 8.302632 24 C 6.451398 8.657375 4.265607 3.518573 7.463993 25 C 5.614604 7.840375 2.881286 4.844013 6.755258 26 C 4.036844 4.424769 4.460248 11.401333 4.684987 27 C 4.412139 4.567675 5.222295 11.575766 4.823160 28 C 5.495560 5.142975 6.572381 12.894436 5.666367 29 C 6.187907 5.575484 7.248116 13.986047 6.328866 30 C 5.927339 5.454492 6.725137 13.852880 6.223747 31 C 4.920015 4.895637 5.396892 12.627130 5.449056 32 H 2.103912 2.155336 6.449618 9.820194 1.081612 33 H 3.243101 2.151061 6.225401 12.388737 3.154554 34 H 3.287691 5.112896 1.945448 8.201492 4.453469 35 H 5.117843 6.161783 3.328855 10.977731 6.177301 36 H 6.984020 8.989850 3.357224 7.735349 8.281995 37 H 7.039972 9.233486 4.089842 5.644659 8.250068 38 H 8.224925 10.459903 5.853282 3.501005 9.283067 39 H 6.693040 8.801691 4.902886 3.502486 7.592494 40 H 5.181368 7.314940 2.533621 5.655786 6.303637 41 H 4.210080 4.656861 4.971798 10.774687 4.643798 42 H 7.133737 6.300686 8.320476 14.988383 7.152063 43 H 6.721405 6.106429 7.482698 14.762937 6.983540 44 H 3.280739 3.963069 4.100834 11.018362 4.132996 45 H 2.545611 4.197863 2.793080 9.263429 3.769853 46 H 5.694733 7.061917 3.013313 9.680096 6.748259 47 H 6.684960 7.989845 3.477196 10.572436 7.805298 48 H 6.125053 7.019444 4.197234 11.366978 7.046096 11 12 13 14 15 11 C 0.000000 12 C 2.537761 0.000000 13 C 3.433082 1.562863 0.000000 14 C 4.838779 2.559293 1.576442 0.000000 15 C 5.958934 3.943289 2.582214 1.543028 0.000000 16 C 5.497333 2.990707 2.542094 1.510919 2.493443 17 C 7.263711 4.823957 4.851694 3.934724 4.694202 18 C 6.744328 4.424197 4.305952 3.689111 4.368539 19 C 10.488198 9.019672 8.974995 8.950958 9.297808 20 C 7.473577 5.407754 5.320509 4.953727 5.501905 21 C 8.473019 6.465520 6.576455 6.173074 6.794222 22 C 9.360738 7.545707 7.644004 7.372988 7.912868 23 C 9.364684 7.729117 7.673941 7.571886 7.966174 24 C 8.470312 6.870706 6.631867 6.621027 6.903000 25 C 7.484581 5.668332 5.373465 5.256179 5.590761 26 C 3.365932 2.533880 1.531944 2.554487 3.017661 27 C 3.820874 3.609162 2.547214 3.641892 3.685342 28 C 4.482210 4.751540 3.823166 4.789509 4.675453 29 C 4.765646 5.112347 4.369452 5.147147 5.114794 30 C 4.402846 4.417952 3.863470 4.443406 4.654256 31 C 3.701651 3.128131 2.571837 3.145056 3.634037 32 H 3.139690 4.480230 5.250633 6.680085 7.697909 33 H 1.080512 2.872062 3.647672 4.916504 5.989166 34 H 4.465175 2.679597 1.935993 2.488873 3.092328 35 H 4.932433 2.749469 2.174841 1.092431 2.157871 36 H 8.175689 5.780274 5.909752 4.970328 5.692740 37 H 8.715215 6.627688 6.873914 6.342206 7.070364 38 H 10.199951 8.411318 8.608090 8.304064 8.889199 39 H 8.717109 7.318092 6.965596 7.093219 7.244606 40 H 6.929581 5.170279 4.649987 4.631100 4.823966 41 H 4.126095 3.853886 2.742951 3.884715 3.841148 42 H 5.596230 6.160297 5.452941 6.196991 6.076661 43 H 5.029545 5.095197 4.710457 5.115949 5.363981 44 H 2.719689 1.090372 2.194278 2.818518 4.239946 45 H 3.304831 1.090120 2.184141 2.749162 4.203558 46 H 6.160766 4.254609 2.808577 2.179114 1.092194 47 H 6.900691 4.732273 3.531416 2.177411 1.092996 48 H 5.943889 4.265983 2.849338 2.183142 1.092308 16 17 18 19 20 16 C 0.000000 17 C 2.446052 0.000000 18 C 2.240327 1.373231 0.000000 19 C 7.764423 6.629037 5.716167 0.000000 20 C 3.609979 2.541621 1.473684 4.242553 0.000000 21 C 4.741493 3.034708 2.509773 3.726728 1.406867 22 C 5.999779 4.415949 3.784335 2.458817 2.431367 23 C 6.349158 5.222099 4.284313 1.431860 2.810694 24 C 5.561056 4.958429 3.775822 2.458905 2.431553 25 C 4.174462 3.776048 2.495690 3.727747 1.406158 26 C 3.889944 6.286625 5.797244 10.345519 6.807036 27 C 4.901117 7.280991 6.598848 10.585127 7.418199 28 C 6.155836 8.573640 7.952251 11.924234 8.799642 29 C 6.608623 9.035035 8.600704 12.976124 9.599215 30 C 5.901134 8.261648 8.009326 12.791943 9.143583 31 C 4.558148 6.898893 6.654533 11.545756 7.811820 32 H 6.836162 8.041654 7.168160 9.063280 7.282757 33 H 5.770046 7.660711 7.279586 11.393451 8.156868 34 H 2.451786 4.217172 3.202194 7.139015 3.812557 35 H 2.123248 4.280205 4.347689 9.831773 5.720272 36 H 3.504242 1.079797 2.215931 6.624339 2.944975 37 H 4.849953 2.744667 2.735400 4.590701 2.165850 38 H 6.886897 5.076448 4.656602 2.681459 3.413561 39 H 6.200235 5.897284 4.644295 2.681922 3.413836 40 H 3.795746 4.049452 2.697409 4.599715 2.155348 41 H 4.922562 7.183594 6.326254 9.827274 6.959421 42 H 7.671840 10.100505 9.676190 13.994124 10.668917 43 H 6.543730 8.819380 8.708147 13.683734 9.917433 44 H 3.388543 5.158940 5.030716 9.923703 6.156640 45 H 2.580722 3.967761 3.577787 8.172724 4.522114 46 H 2.783132 4.824332 4.216908 8.614865 5.115018 47 H 2.696540 4.494981 4.406950 9.460801 5.595596 48 H 3.447989 5.727022 5.425965 10.280294 6.552104 21 22 23 24 25 21 C 0.000000 22 C 1.387742 0.000000 23 C 2.417951 1.406352 0.000000 24 C 2.795111 2.432224 1.405233 0.000000 25 C 2.419865 2.795279 2.418083 1.388925 0.000000 26 C 8.090563 9.133342 9.083750 7.964684 6.751034 27 C 8.760544 9.670610 9.421741 8.189557 7.101440 28 C 10.145280 11.056462 10.784171 9.530510 8.465927 29 C 10.908849 11.919549 11.773539 10.574358 9.428502 30 C 10.387987 11.498168 11.514854 10.410178 9.175648 31 C 9.030936 10.164004 10.241060 9.188193 7.922583 32 H 8.083355 8.543453 8.263760 7.475432 6.953905 33 H 9.178855 10.152316 10.218846 9.312403 8.246604 34 H 5.152268 6.045640 5.885694 4.756815 3.563011 35 H 6.829036 8.100675 8.429475 7.565771 6.187662 36 H 2.934131 4.259345 5.289380 5.302373 4.303451 37 H 1.084402 2.134048 3.394681 3.879304 3.408106 38 H 2.148509 1.084263 2.162175 3.414685 3.879522 39 H 3.879516 3.414938 2.161169 1.084409 2.149760 40 H 3.401747 3.878563 3.399532 2.143435 1.083303 41 H 8.319028 9.114768 8.734647 7.450635 6.463857 42 H 11.985467 12.985535 12.810997 11.591387 10.467085 43 H 11.115563 12.278013 12.377908 11.319195 10.051918 44 H 7.135680 8.295658 8.602809 7.813320 6.572290 45 H 5.479955 6.577772 6.864820 6.129176 4.936344 46 H 6.472381 7.462621 7.346311 6.188277 4.956464 47 H 6.791523 7.951329 8.114028 7.150580 5.836763 48 H 7.859438 8.965698 8.970759 7.856534 6.571695 26 27 28 29 30 26 C 0.000000 27 C 1.399578 0.000000 28 C 2.414861 1.389089 0.000000 29 C 2.837561 2.436846 1.388740 0.000000 30 C 2.453144 2.794191 2.386403 1.394487 0.000000 31 C 1.399373 2.384092 2.725362 2.400265 1.388067 32 H 5.648160 5.643742 6.458609 7.212472 7.216764 33 H 3.240222 3.800775 4.217832 4.190131 3.677321 34 H 3.210528 3.628230 5.015716 5.901960 5.657568 35 H 2.779576 4.059100 5.017324 5.077677 4.123362 36 H 7.339717 8.356273 9.643642 10.074252 9.256214 37 H 8.399471 9.209572 10.580921 11.231452 10.586865 38 H 10.114272 10.697169 12.085333 12.919069 12.451482 39 H 8.180262 8.220749 9.508637 10.644880 10.622296 40 H 5.925811 6.159792 7.502379 8.514355 8.353640 41 H 2.152331 1.081697 2.147820 3.409336 3.875734 42 H 3.921108 3.412635 2.151230 1.083759 2.167702 43 H 3.419264 3.877602 3.384445 2.167675 1.083981 44 H 2.763204 4.020383 4.963193 5.022867 4.082706 45 H 3.476491 4.508123 5.735848 6.163226 5.456347 46 H 3.342915 3.674589 4.752130 5.456942 5.238730 47 H 4.027041 4.747858 5.658110 5.979349 5.423508 48 H 2.687767 3.215561 3.949084 4.255655 3.864544 31 32 33 34 35 31 C 0.000000 32 H 6.482103 0.000000 33 H 3.160543 4.169388 0.000000 34 H 4.452861 5.083596 5.045759 0.000000 35 H 2.851745 7.157486 4.802227 3.491305 0.000000 36 H 7.895811 8.847539 8.574534 5.258838 5.223325 37 H 9.207315 8.546797 9.352253 5.686009 6.846228 38 H 11.101359 9.309640 10.992412 7.071269 8.969691 39 H 9.476658 7.513674 9.588831 5.034705 8.100147 40 H 7.159194 6.564399 7.658959 2.767165 5.645252 41 H 3.373566 5.320707 4.366760 3.192612 4.540810 42 H 3.394388 7.990418 4.954764 6.955437 6.083998 43 H 2.138653 7.998097 4.152558 6.577443 4.593827 44 H 2.832056 5.172494 2.673314 3.655773 2.563775 45 H 4.124973 4.623511 3.787135 2.567246 3.040392 46 H 4.264054 7.491991 6.345938 2.675439 3.066901 47 H 4.446315 8.655659 6.894524 3.900225 2.515281 48 H 3.082165 7.938151 5.820902 3.767267 2.478393 36 37 38 39 40 36 H 0.000000 37 H 2.307696 0.000000 38 H 4.715701 2.456831 0.000000 39 H 6.316926 4.963684 4.310940 0.000000 40 H 4.778209 4.305634 4.962815 2.471809 0.000000 41 H 8.260053 8.878043 10.163044 7.379690 5.476672 42 H 11.135740 12.313721 13.990436 11.620989 9.532988 43 H 9.764815 11.231540 13.200111 11.583814 9.272021 44 H 6.048399 7.156619 9.107779 8.320729 6.121737 45 H 4.872212 5.595470 7.401997 6.688408 4.610584 46 H 5.834809 6.905471 8.485258 6.414807 4.083659 47 H 5.385367 6.973243 8.876378 7.571416 5.188387 48 H 6.721940 8.137325 9.952566 8.122195 5.739136 41 42 43 44 45 41 H 0.000000 42 H 4.293471 0.000000 43 H 4.959263 2.527165 0.000000 44 H 4.507306 6.023605 4.557844 0.000000 45 H 4.587623 7.222264 6.105860 1.770771 0.000000 46 H 3.520455 6.409433 6.070550 4.785371 4.436872 47 H 4.920145 6.891276 6.000179 4.917895 4.848277 48 H 3.580914 5.150165 4.557153 4.432759 4.762428 46 47 48 46 H 0.000000 47 H 1.774662 0.000000 48 H 1.774569 1.770110 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268812 0.0712151 0.0648095 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0314524577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= -0.000016 -0.000003 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3194 1688. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 3667 731. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399389 A.U. after 4 cycles NFock= 4 Conv=0.15D-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 0.000000204 0.000002253 0.000001482 2 9 0.000000419 0.000002128 0.000001453 3 9 -0.000002029 -0.000000652 -0.000000848 4 8 -0.000000577 -0.000000406 -0.000000325 5 7 0.000001838 -0.000000547 0.000000147 6 7 0.000001941 -0.000001379 -0.000000587 7 7 0.000002763 -0.000001458 -0.000000488 8 7 -0.000000357 0.000000505 0.000000153 9 7 -0.000000062 -0.000003563 -0.000002254 10 6 0.000002524 -0.000002090 -0.000000707 11 6 0.000002107 -0.000000748 0.000000042 12 6 0.000001340 0.000000443 0.000000487 13 6 -0.000000081 0.000000464 0.000000278 14 6 -0.000000685 0.000001412 0.000000775 15 6 -0.000001995 0.000001517 0.000000562 16 6 -0.000000312 0.000001266 0.000000746 17 6 0.000000310 0.000001469 0.000000997 18 6 0.000000006 0.000000479 0.000000376 19 6 -0.000000175 -0.000002787 -0.000001924 20 6 -0.000000052 -0.000000332 -0.000000235 21 6 0.000000568 -0.000000371 -0.000000109 22 6 0.000000580 -0.000001204 -0.000000626 23 6 -0.000000067 -0.000002006 -0.000001281 24 6 -0.000000634 -0.000001997 -0.000001401 25 6 -0.000000589 -0.000001165 -0.000000875 26 6 -0.000000445 0.000000610 0.000000270 27 6 -0.000001152 -0.000000065 -0.000000272 28 6 -0.000001397 0.000000024 -0.000000259 29 6 -0.000001122 0.000000841 0.000000302 30 6 -0.000000532 0.000001574 0.000000856 31 6 -0.000000161 0.000001392 0.000000925 32 1 0.000002803 -0.000002799 -0.000001213 33 1 0.000002175 0.000000003 0.000000454 34 1 -0.000000428 -0.000000396 -0.000000396 35 1 -0.000000274 0.000002041 0.000001286 36 1 0.000000589 0.000001714 0.000001243 37 1 0.000001067 0.000000242 0.000000373 38 1 0.000001005 -0.000001196 -0.000000588 39 1 -0.000001142 -0.000002603 -0.000001907 40 1 -0.000001085 -0.000001150 -0.000000963 41 1 -0.000001353 -0.000000729 -0.000000753 42 1 -0.000001386 0.000000915 0.000000292 43 1 -0.000000256 0.000002196 0.000001362 44 1 0.000001605 0.000001005 0.000001018 45 1 0.000001489 0.000000306 0.000000481 46 1 -0.000002385 0.000000903 0.000000067 47 1 -0.000002334 0.000002211 0.000000918 48 1 -0.000002265 0.000001731 0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003563 RMS 0.000001269 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 0.000000111 RMS 0.000000020 Search for a local minimum. Step number 25 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 DE= 2.73D-11 DEPred=-8.51D-12 R=-3.21D+00 Trust test=-3.21D+00 RLast= 4.61D-05 DXMaxT set to 5.30D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00176 0.00228 0.00235 0.00433 0.00678 Eigenvalues --- 0.00809 0.00927 0.01349 0.01439 0.01581 Eigenvalues --- 0.01742 0.01846 0.01899 0.02006 0.02021 Eigenvalues --- 0.02083 0.02098 0.02115 0.02128 0.02140 Eigenvalues --- 0.02147 0.02162 0.02165 0.02188 0.02195 Eigenvalues --- 0.02215 0.02226 0.02236 0.02250 0.02353 Eigenvalues --- 0.02412 0.02444 0.03124 0.04353 0.04717 Eigenvalues --- 0.04935 0.05103 0.05277 0.05509 0.05556 Eigenvalues --- 0.05783 0.05929 0.06614 0.06909 0.07079 Eigenvalues --- 0.07428 0.08291 0.08383 0.09690 0.12362 Eigenvalues --- 0.14647 0.15189 0.15895 0.15917 0.15963 Eigenvalues --- 0.15982 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16028 0.16032 0.16256 0.17122 0.18037 Eigenvalues --- 0.19017 0.20055 0.20651 0.22025 0.22070 Eigenvalues --- 0.22780 0.22906 0.23035 0.23327 0.23465 Eigenvalues --- 0.23878 0.24105 0.24615 0.24669 0.24929 Eigenvalues --- 0.24995 0.25110 0.25369 0.25732 0.26652 Eigenvalues --- 0.26952 0.28035 0.28279 0.29377 0.29833 Eigenvalues --- 0.31936 0.33534 0.34175 0.34205 0.34464 Eigenvalues --- 0.34565 0.34748 0.34966 0.35277 0.35346 Eigenvalues --- 0.35383 0.35420 0.35456 0.35478 0.35514 Eigenvalues --- 0.35730 0.35846 0.36028 0.36281 0.36899 Eigenvalues --- 0.37600 0.38705 0.40625 0.41625 0.41973 Eigenvalues --- 0.42549 0.43382 0.44340 0.44824 0.44988 Eigenvalues --- 0.45935 0.46235 0.46496 0.46897 0.47336 Eigenvalues --- 0.47508 0.48229 0.48828 0.49812 0.50418 Eigenvalues --- 0.51510 0.51731 0.52530 0.54238 0.57816 Eigenvalues --- 0.63238 0.65850 1.25926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.35762064D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.78184 0.17020 -0.07945 0.11080 0.01662 Iteration 1 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31192 0.00000 0.00000 0.00000 0.00000 3.31192 R2 3.26280 0.00000 0.00000 0.00000 0.00000 3.26280 R3 2.57737 0.00000 0.00000 0.00000 0.00000 2.57737 R4 2.55705 0.00000 0.00000 0.00000 0.00000 2.55705 R5 2.67219 0.00000 0.00000 0.00000 0.00000 2.67219 R6 1.84920 0.00000 0.00000 0.00000 0.00000 1.84920 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55253 0.00000 0.00000 0.00000 0.00000 2.55253 R9 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R10 2.50397 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50556 0.00000 0.00000 0.00000 0.00000 2.50556 R13 2.46827 0.00000 0.00000 0.00000 0.00000 2.46827 R14 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R15 2.20022 0.00000 0.00000 0.00000 0.00000 2.20022 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00000 2.85522 R25 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.70582 0.00000 0.00000 0.00000 0.00000 2.70582 R33 2.65859 0.00000 0.00000 0.00000 0.00000 2.65859 R34 2.65725 0.00000 0.00000 0.00000 0.00000 2.65725 R35 2.62245 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62469 0.00000 0.00000 0.00000 0.00000 2.62469 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62500 0.00000 0.00000 0.00000 0.00000 2.62500 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62434 0.00000 0.00000 0.00000 0.00000 2.62434 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55930 0.00000 0.00000 0.00000 0.00000 1.55930 A2 1.86064 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.186221D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977139 7.981964 6.709605 2 9 0 -1.990321 10.824539 2.785440 3 9 0 2.388237 9.336759 -0.083542 4 8 0 1.104675 8.427068 4.470542 5 7 0 1.120868 11.247344 5.075472 6 7 0 2.165352 10.973108 5.905276 7 7 0 2.660958 12.731748 4.557660 8 7 0 -0.490516 7.369509 6.505389 9 7 0 3.756867 4.161933 12.007808 10 6 0 3.056699 11.888203 5.553363 11 6 0 1.439201 12.295044 4.284592 12 6 0 -0.095106 10.449747 5.109826 13 6 0 -0.041660 9.199774 4.173208 14 6 0 -1.346434 8.339693 4.380557 15 6 0 -1.371795 7.107062 3.452703 16 6 0 -1.471199 7.890544 5.817768 17 6 0 -2.190336 7.270820 8.072087 18 6 0 -0.870218 7.017291 7.791423 19 6 0 2.973787 4.647129 11.295780 20 6 0 0.117856 6.414530 8.703636 21 6 0 -0.127931 6.321542 10.085743 22 6 0 0.801151 5.741331 10.937793 23 6 0 2.010398 5.243545 10.420341 24 6 0 2.271071 5.336952 9.042661 25 6 0 1.332229 5.916583 8.199029 26 6 0 0.080624 9.646670 2.713008 27 6 0 1.194125 9.282331 1.947378 28 6 0 1.298451 9.705876 0.628555 29 6 0 0.330523 10.490568 0.015391 30 6 0 -0.784907 10.861633 0.765539 31 6 0 -0.886609 10.438147 2.083509 32 1 0 4.022351 11.953338 6.036228 33 1 0 0.761854 12.702470 3.547904 34 1 0 0.928677 7.982757 5.324462 35 1 0 -2.204513 8.973480 4.145140 36 1 0 -2.740909 7.066417 8.978205 37 1 0 -1.045551 6.719311 10.504885 38 1 0 0.601170 5.678036 12.001573 39 1 0 3.202636 4.953529 8.641265 40 1 0 1.532049 5.980071 7.136209 41 1 0 1.970760 8.670428 2.386104 42 1 0 0.447832 10.800471 -1.016468 43 1 0 -1.574059 11.472602 0.342489 44 1 0 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6.373191 9.578399 5.016486 5.979675 18 C 2.557350 6.388242 8.832471 4.112897 5.406862 19 C 8.219954 11.628786 12.321708 8.022805 9.256802 20 C 4.001500 7.675783 9.534598 4.789907 6.125822 21 C 4.719459 8.777238 10.901238 6.122339 7.136234 22 C 6.097006 10.004608 11.701102 7.009326 8.048926 23 C 6.792940 10.268640 11.279572 6.808471 8.087305 24 C 6.323207 9.350181 9.964927 5.640352 7.210706 25 C 5.005480 8.027099 9.022956 4.500659 6.182095 26 C 5.300373 2.383576 3.638931 2.371715 3.037351 27 C 6.462911 3.636131 2.356587 2.665677 3.694810 28 C 7.630971 4.088958 1.353131 4.053857 4.709855 29 C 7.876943 3.629190 2.361197 4.970484 5.177043 30 C 6.959189 2.352530 3.621467 4.819198 4.728242 31 C 5.639496 1.363886 4.078453 3.702374 3.692777 32 H 8.075773 6.927772 6.853349 4.837229 3.136890 33 H 6.801441 3.417958 5.211577 4.387237 2.140035 34 H 4.144155 4.800303 5.762824 0.978553 3.279704 35 H 2.855965 2.306748 6.253566 3.369744 4.134506 36 H 2.457758 7.282665 10.657291 6.079384 6.901072 37 H 4.441787 8.794051 11.434891 6.629722 7.394253 38 H 6.790972 10.869196 12.752642 8.032878 8.902704 39 H 7.147890 9.783978 9.797868 5.819093 7.527333 40 H 4.952003 7.403050 8.007822 3.643655 5.670967 41 H 6.606690 4.526569 2.591802 2.270288 3.820407 42 H 8.908794 4.516599 2.603454 6.014296 6.145275 43 H 7.395497 2.561498 4.521406 5.787203 5.451101 44 H 4.162829 2.324101 6.192810 3.374626 2.075479 45 H 3.535723 3.857718 6.797906 2.728907 2.050284 46 H 4.234587 4.669444 5.496050 2.654800 5.235620 47 H 3.475294 4.407880 6.599233 3.966236 5.998087 48 H 4.626521 3.486234 4.909662 3.388530 5.301196 6 7 8 9 10 6 N 0.000000 7 N 2.270355 0.000000 8 N 4.516602 6.517595 0.000000 9 N 9.282559 11.408218 7.655418 0.000000 10 C 1.325044 1.363673 5.823030 10.091845 0.000000 11 C 2.213917 1.325884 5.737302 11.452822 2.095614 12 C 2.452818 3.620540 3.404674 10.097349 3.492815 13 C 3.318987 4.463943 2.998401 10.059305 4.328083 14 C 4.646750 5.948169 2.487722 10.083269 5.775377 15 C 5.785571 7.008647 3.188169 10.400325 6.847162 16 C 4.768056 6.488440 1.306154 8.919182 6.045911 17 C 6.113429 8.106046 2.313800 7.779737 7.429372 18 C 5.331109 7.455297 1.386404 6.880471 6.644950 19 C 8.350396 10.529064 6.508502 1.164308 9.242044 20 C 5.727451 7.972687 2.472730 5.406861 6.965782 21 C 6.661269 8.912258 3.748151 4.842510 7.853155 22 C 7.386390 9.645254 4.895465 3.517909 8.477241 23 C 7.296418 9.532442 5.108929 2.596168 8.302632 24 C 6.451403 8.657381 4.265607 3.518573 7.464000 25 C 5.614610 7.840381 2.881286 4.844013 6.755264 26 C 4.036843 4.424769 4.460248 11.401333 4.684987 27 C 4.412139 4.567675 5.222295 11.575767 4.823160 28 C 5.495560 5.142975 6.572381 12.894437 5.666367 29 C 6.187907 5.575485 7.248116 13.986047 6.328867 30 C 5.927339 5.454493 6.725137 13.852880 6.223747 31 C 4.920015 4.895637 5.396892 12.627131 5.449057 32 H 2.103912 2.155336 6.449617 9.820195 1.081612 33 H 3.243101 2.151061 6.225401 12.388739 3.154554 34 H 3.287690 5.112896 1.945449 8.201492 4.453468 35 H 5.117842 6.161783 3.328855 10.977731 6.177301 36 H 6.984019 8.989848 3.357224 7.735348 8.281993 37 H 7.039963 9.233477 4.089841 5.644659 8.250058 38 H 8.224918 10.459896 5.853281 3.501005 9.283060 39 H 6.693050 8.801701 4.902887 3.502486 7.592505 40 H 5.181379 7.314950 2.533622 5.655786 6.303648 41 H 4.210080 4.656861 4.971798 10.774687 4.643798 42 H 7.133738 6.300687 8.320476 14.988384 7.152064 43 H 6.721406 6.106430 7.482698 14.762938 6.983541 44 H 3.280739 3.963069 4.100834 11.018363 4.132996 45 H 2.545611 4.197863 2.793080 9.263430 3.769853 46 H 5.694733 7.061917 3.013312 9.680094 6.748259 47 H 6.684959 7.989846 3.477196 10.572435 7.805298 48 H 6.125053 7.019444 4.197234 11.366977 7.046096 11 12 13 14 15 11 C 0.000000 12 C 2.537761 0.000000 13 C 3.433082 1.562863 0.000000 14 C 4.838779 2.559294 1.576443 0.000000 15 C 5.958935 3.943289 2.582214 1.543028 0.000000 16 C 5.497333 2.990707 2.542094 1.510919 2.493443 17 C 7.263710 4.823956 4.851694 3.934724 4.694202 18 C 6.744328 4.424197 4.305952 3.689111 4.368539 19 C 10.488199 9.019673 8.974995 8.950958 9.297807 20 C 7.473577 5.407754 5.320509 4.953727 5.501905 21 C 8.473015 6.465516 6.576453 6.173073 6.794222 22 C 9.360734 7.545705 7.644003 7.372988 7.912868 23 C 9.364685 7.729118 7.673941 7.571886 7.966173 24 C 8.470317 6.870710 6.631869 6.621028 6.902998 25 C 7.484586 5.668336 5.373467 5.256180 5.590759 26 C 3.365932 2.533880 1.531944 2.554487 3.017661 27 C 3.820874 3.609162 2.547214 3.641891 3.685343 28 C 4.482211 4.751540 3.823166 4.789509 4.675453 29 C 4.765646 5.112347 4.369452 5.147147 5.114794 30 C 4.402847 4.417952 3.863470 4.443406 4.654256 31 C 3.701652 3.128131 2.571837 3.145056 3.634037 32 H 3.139690 4.480230 5.250632 6.680085 7.697909 33 H 1.080512 2.872062 3.647673 4.916505 5.989166 34 H 4.465175 2.679597 1.935994 2.488874 3.092328 35 H 4.932433 2.749469 2.174841 1.092431 2.157871 36 H 8.175687 5.780273 5.909751 4.970328 5.692741 37 H 8.715207 6.627682 6.873910 6.342205 7.070365 38 H 10.199945 8.411314 8.608088 8.304063 8.889200 39 H 8.717117 7.318099 6.965600 7.093220 7.244604 40 H 6.929591 5.170286 4.649992 4.631101 4.823964 41 H 4.126094 3.853886 2.742951 3.884715 3.841148 42 H 5.596231 6.160297 5.452941 6.196991 6.076661 43 H 5.029546 5.095197 4.710457 5.115949 5.363981 44 H 2.719689 1.090372 2.194278 2.818518 4.239946 45 H 3.304831 1.090120 2.184141 2.749162 4.203558 46 H 6.160766 4.254609 2.808577 2.179114 1.092194 47 H 6.900692 4.732273 3.531416 2.177411 1.092996 48 H 5.943890 4.265983 2.849338 2.183142 1.092308 16 17 18 19 20 16 C 0.000000 17 C 2.446052 0.000000 18 C 2.240327 1.373231 0.000000 19 C 7.764423 6.629036 5.716166 0.000000 20 C 3.609979 2.541621 1.473684 4.242553 0.000000 21 C 4.741492 3.034708 2.509773 3.726728 1.406867 22 C 5.999779 4.415949 3.784335 2.458817 2.431367 23 C 6.349158 5.222099 4.284313 1.431860 2.810694 24 C 5.561057 4.958429 3.775822 2.458905 2.431552 25 C 4.174462 3.776048 2.495690 3.727747 1.406158 26 C 3.889944 6.286624 5.797243 10.345520 6.807036 27 C 4.901117 7.280990 6.598847 10.585128 7.418199 28 C 6.155836 8.573640 7.952251 11.924234 8.799642 29 C 6.608623 9.035035 8.600704 12.976125 9.599215 30 C 5.901134 8.261647 8.009326 12.791944 9.143583 31 C 4.558148 6.898893 6.654533 11.545756 7.811820 32 H 6.836161 8.041652 7.168159 9.063281 7.282757 33 H 5.770046 7.660710 7.279586 11.393452 8.156868 34 H 2.451787 4.217172 3.202194 7.139015 3.812557 35 H 2.123248 4.280205 4.347689 9.831773 5.720272 36 H 3.504242 1.079797 2.215931 6.624338 2.944975 37 H 4.849952 2.744668 2.735400 4.590701 2.165850 38 H 6.886897 5.076448 4.656602 2.681460 3.413561 39 H 6.200236 5.897283 4.644295 2.681922 3.413836 40 H 3.795747 4.049451 2.697409 4.599715 2.155348 41 H 4.922562 7.183594 6.326254 9.827274 6.959421 42 H 7.671840 10.100504 9.676190 13.994124 10.668917 43 H 6.543730 8.819380 8.708147 13.683734 9.917432 44 H 3.388543 5.158939 5.030716 9.923704 6.156640 45 H 2.580722 3.967759 3.577787 8.172725 4.522114 46 H 2.783132 4.824332 4.216908 8.614864 5.115018 47 H 2.696540 4.494982 4.406950 9.460800 5.595596 48 H 3.447989 5.727023 5.425965 10.280293 6.552103 21 22 23 24 25 21 C 0.000000 22 C 1.387742 0.000000 23 C 2.417951 1.406352 0.000000 24 C 2.795111 2.432224 1.405233 0.000000 25 C 2.419865 2.795279 2.418083 1.388925 0.000000 26 C 8.090561 9.133341 9.083751 7.964686 6.751036 27 C 8.760542 9.670609 9.421742 8.189558 7.101442 28 C 10.145279 11.056460 10.784171 9.530512 8.465929 29 C 10.908847 11.919547 11.773540 10.574360 9.428504 30 C 10.387986 11.498166 11.514854 10.410180 9.175650 31 C 9.030934 10.164003 10.241060 9.188194 7.922585 32 H 8.083349 8.543448 8.263760 7.475438 6.953911 33 H 9.178851 10.152313 10.218847 9.312408 8.246609 34 H 5.152267 6.045638 5.885694 4.756817 3.563013 35 H 6.829035 8.100675 8.429475 7.565771 6.187663 36 H 2.934132 4.259345 5.289380 5.302371 4.303450 37 H 1.084402 2.134049 3.394681 3.879304 3.408106 38 H 2.148509 1.084263 2.162175 3.414685 3.879522 39 H 3.879516 3.414938 2.161169 1.084409 2.149760 40 H 3.401748 3.878563 3.399532 2.143435 1.083303 41 H 8.319026 9.114767 8.734648 7.450637 6.463859 42 H 11.985465 12.985533 12.810997 11.591389 10.467086 43 H 11.115562 12.278012 12.377908 11.319197 10.051919 44 H 7.135677 8.295656 8.602810 7.813323 6.572293 45 H 5.479952 6.577770 6.864822 6.129180 4.936348 46 H 6.472381 7.462621 7.346310 6.188275 4.956462 47 H 6.791524 7.951330 8.114027 7.150577 5.836760 48 H 7.859438 8.965698 8.970759 7.856532 6.571694 26 27 28 29 30 26 C 0.000000 27 C 1.399578 0.000000 28 C 2.414861 1.389089 0.000000 29 C 2.837561 2.436846 1.388740 0.000000 30 C 2.453144 2.794191 2.386403 1.394487 0.000000 31 C 1.399373 2.384092 2.725362 2.400265 1.388067 32 H 5.648160 5.643742 6.458609 7.212473 7.216765 33 H 3.240222 3.800775 4.217832 4.190132 3.677322 34 H 3.210528 3.628230 5.015716 5.901961 5.657568 35 H 2.779576 4.059100 5.017324 5.077676 4.123362 36 H 7.339717 8.356273 9.643642 10.074251 9.256214 37 H 8.399467 9.209569 10.580918 11.231449 10.586862 38 H 10.114270 10.697167 12.085331 12.919066 12.451480 39 H 8.180266 8.220752 9.508640 10.644883 10.622299 40 H 5.925815 6.159796 7.502383 8.514358 8.353644 41 H 2.152331 1.081697 2.147820 3.409336 3.875734 42 H 3.921108 3.412635 2.151230 1.083759 2.167702 43 H 3.419264 3.877602 3.384445 2.167675 1.083981 44 H 2.763204 4.020383 4.963193 5.022867 4.082706 45 H 3.476491 4.508123 5.735848 6.163226 5.456347 46 H 3.342916 3.674590 4.752131 5.456942 5.238730 47 H 4.027041 4.747858 5.658110 5.979349 5.423508 48 H 2.687768 3.215561 3.949084 4.255655 3.864544 31 32 33 34 35 31 C 0.000000 32 H 6.482104 0.000000 33 H 3.160544 4.169388 0.000000 34 H 4.452861 5.083595 5.045759 0.000000 35 H 2.851744 7.157486 4.802228 3.491305 0.000000 36 H 7.895811 8.847537 8.574533 5.258838 5.223325 37 H 9.207311 8.546787 9.352245 5.686006 6.846227 38 H 11.101357 9.309631 10.992407 7.071267 8.969690 39 H 9.476661 7.513686 9.588839 5.034708 8.100148 40 H 7.159198 6.564410 7.658967 2.767171 5.645253 41 H 3.373566 5.320707 4.366760 3.192612 4.540810 42 H 3.394388 7.990419 4.954765 6.955437 6.083998 43 H 2.138653 7.998098 4.152559 6.577444 4.593827 44 H 2.832056 5.172494 2.673314 3.655773 2.563775 45 H 4.124973 4.623511 3.787135 2.567246 3.040392 46 H 4.264054 7.491991 6.345939 2.675440 3.066901 47 H 4.446315 8.655659 6.894525 3.900225 2.515281 48 H 3.082165 7.938151 5.820903 3.767267 2.478393 36 37 38 39 40 36 H 0.000000 37 H 2.307698 0.000000 38 H 4.715702 2.456831 0.000000 39 H 6.316925 4.963684 4.310940 0.000000 40 H 4.778207 4.305634 4.962815 2.471809 0.000000 41 H 8.260052 8.878040 10.163042 7.379694 5.476676 42 H 11.135740 12.313717 13.990433 11.620992 9.532991 43 H 9.764815 11.231536 13.200108 11.583817 9.272024 44 H 6.048398 7.156613 9.107775 8.320735 6.121744 45 H 4.872210 5.595464 7.401993 6.688414 4.610592 46 H 5.834809 6.905472 8.485259 6.414804 4.083655 47 H 5.385368 6.973246 8.876380 7.571412 5.188383 48 H 6.721941 8.137326 9.952566 8.122193 5.739134 41 42 43 44 45 41 H 0.000000 42 H 4.293471 0.000000 43 H 4.959263 2.527165 0.000000 44 H 4.507305 6.023605 4.557844 0.000000 45 H 4.587623 7.222264 6.105860 1.770771 0.000000 46 H 3.520455 6.409433 6.070550 4.785372 4.436872 47 H 4.920145 6.891276 6.000179 4.917895 4.848277 48 H 3.580914 5.150165 4.557153 4.432760 4.762428 46 47 48 46 H 0.000000 47 H 1.774662 0.000000 48 H 1.774569 1.770110 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268812 0.0712151 0.0648095 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0314416450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= 0.000003 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3688. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 3678 3464. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3688. Iteration 1 A^-1*A deviation from orthogonality is 9.18D-15 for 3667 731. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399389 A.U. after 2 cycles NFock= 2 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 0.000000244 0.000002247 0.000001423 2 9 0.000000442 0.000002123 0.000001442 3 9 -0.000002011 -0.000000657 -0.000000866 4 8 -0.000000617 -0.000000415 -0.000000335 5 7 0.000002069 -0.000000517 0.000000203 6 7 0.000001763 -0.000001294 -0.000000754 7 7 0.000002841 -0.000001305 -0.000000613 8 7 -0.000000441 0.000000517 0.000000045 9 7 -0.000000124 -0.000003520 -0.000002307 10 6 0.000002535 -0.000002290 -0.000000509 11 6 0.000001833 -0.000000922 0.000000112 12 6 0.000001377 0.000000476 0.000000499 13 6 -0.000000120 0.000000518 0.000000243 14 6 -0.000000664 0.000001408 0.000000854 15 6 -0.000001986 0.000001556 0.000000592 16 6 -0.000000268 0.000001271 0.000000742 17 6 0.000000259 0.000001461 0.000001001 18 6 0.000000047 0.000000494 0.000000431 19 6 -0.000000042 -0.000002875 -0.000001807 20 6 -0.000000022 -0.000000333 -0.000000250 21 6 0.000000576 -0.000000399 -0.000000070 22 6 0.000000560 -0.000001208 -0.000000647 23 6 -0.000000115 -0.000001967 -0.000001340 24 6 -0.000000645 -0.000001973 -0.000001399 25 6 -0.000000572 -0.000001175 -0.000000869 26 6 -0.000000415 0.000000569 0.000000266 27 6 -0.000001189 -0.000000058 -0.000000246 28 6 -0.000001414 0.000000014 -0.000000213 29 6 -0.000001092 0.000000836 0.000000261 30 6 -0.000000545 0.000001578 0.000000885 31 6 -0.000000158 0.000001365 0.000000984 32 1 0.000002860 -0.000002769 -0.000001218 33 1 0.000002203 0.000000021 0.000000437 34 1 -0.000000422 -0.000000398 -0.000000405 35 1 -0.000000273 0.000002051 0.000001270 36 1 0.000000579 0.000001708 0.000001266 37 1 0.000001042 0.000000239 0.000000373 38 1 0.000001003 -0.000001211 -0.000000577 39 1 -0.000001127 -0.000002593 -0.000001903 40 1 -0.000001082 -0.000001129 -0.000000974 41 1 -0.000001356 -0.000000719 -0.000000769 42 1 -0.000001391 0.000000923 0.000000283 43 1 -0.000000266 0.000002209 0.000001351 44 1 0.000001615 0.000001005 0.000001012 45 1 0.000001497 0.000000318 0.000000462 46 1 -0.000002381 0.000000896 0.000000068 47 1 -0.000002342 0.000002194 0.000000917 48 1 -0.000002264 0.000001732 0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003520 RMS 0.000001271 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 0.000000287 RMS 0.000000042 Search for a local minimum. Step number 26 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 26 Trust test= 0.00D+00 RLast= 1.06D-05 DXMaxT set to 5.30D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00131 0.00226 0.00238 0.00415 0.00469 Eigenvalues --- 0.00819 0.00902 0.01224 0.01369 0.01578 Eigenvalues --- 0.01737 0.01860 0.01924 0.01999 0.02022 Eigenvalues --- 0.02082 0.02092 0.02112 0.02131 0.02139 Eigenvalues --- 0.02146 0.02162 0.02164 0.02188 0.02195 Eigenvalues --- 0.02214 0.02219 0.02226 0.02238 0.02340 Eigenvalues --- 0.02414 0.02451 0.03111 0.04278 0.04502 Eigenvalues --- 0.04828 0.05032 0.05255 0.05488 0.05541 Eigenvalues --- 0.05778 0.05901 0.06609 0.06792 0.07089 Eigenvalues --- 0.07443 0.08076 0.08385 0.09674 0.12393 Eigenvalues --- 0.14574 0.14733 0.15765 0.15915 0.15942 Eigenvalues --- 0.15982 0.16002 0.16003 0.16004 0.16010 Eigenvalues --- 0.16034 0.16154 0.16224 0.17040 0.18052 Eigenvalues --- 0.18819 0.19253 0.20196 0.21816 0.22018 Eigenvalues --- 0.22494 0.22972 0.23105 0.23358 0.23459 Eigenvalues --- 0.23893 0.24143 0.24606 0.24735 0.24922 Eigenvalues --- 0.24993 0.25138 0.25360 0.25744 0.26415 Eigenvalues --- 0.27003 0.28044 0.28242 0.29385 0.29982 Eigenvalues --- 0.32013 0.33355 0.33543 0.34216 0.34369 Eigenvalues --- 0.34538 0.34682 0.34939 0.35207 0.35345 Eigenvalues --- 0.35383 0.35409 0.35423 0.35479 0.35550 Eigenvalues --- 0.35744 0.35909 0.36050 0.36139 0.37241 Eigenvalues --- 0.37640 0.38407 0.40534 0.41556 0.41716 Eigenvalues --- 0.42343 0.43167 0.43646 0.44815 0.45077 Eigenvalues --- 0.45828 0.46215 0.46584 0.46902 0.47390 Eigenvalues --- 0.48271 0.48323 0.49126 0.49815 0.51138 Eigenvalues --- 0.51651 0.52389 0.53582 0.55256 0.59199 Eigenvalues --- 0.63618 0.65708 1.25618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-9.62161412D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.17639 0.75034 0.07244 -0.10081 0.10164 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31192 0.00000 0.00000 0.00000 0.00000 3.31192 R2 3.26280 0.00000 0.00000 0.00000 0.00000 3.26280 R3 2.57737 0.00000 0.00000 0.00000 0.00000 2.57737 R4 2.55705 0.00000 0.00000 0.00000 0.00000 2.55705 R5 2.67219 0.00000 0.00000 0.00000 0.00000 2.67219 R6 1.84920 0.00000 0.00000 0.00000 0.00000 1.84920 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55253 0.00000 0.00000 0.00000 0.00000 2.55253 R9 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R10 2.50397 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50556 0.00000 0.00000 0.00000 0.00000 2.50556 R13 2.46827 0.00000 0.00000 0.00000 0.00000 2.46827 R14 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R15 2.20022 0.00000 0.00000 0.00000 0.00000 2.20022 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00000 2.85522 R25 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.70582 0.00000 0.00000 0.00000 0.00000 2.70582 R33 2.65859 0.00000 0.00000 0.00000 0.00000 2.65859 R34 2.65725 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.449435D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977139 7.981962 6.709605 2 9 0 -1.990320 10.824540 2.785440 3 9 0 2.388236 9.336759 -0.083543 4 8 0 1.104674 8.427068 4.470541 5 7 0 1.120868 11.247343 5.075473 6 7 0 2.165352 10.973106 5.905277 7 7 0 2.660960 12.731747 4.557661 8 7 0 -0.490516 7.369510 6.505388 9 7 0 3.756868 4.161936 12.007808 10 6 0 3.056700 11.888200 5.553363 11 6 0 1.439202 12.295044 4.284593 12 6 0 -0.095106 10.449746 5.109826 13 6 0 -0.041660 9.199774 4.173207 14 6 0 -1.346435 8.339693 4.380557 15 6 0 -1.371795 7.107062 3.452703 16 6 0 -1.471199 7.890544 5.817767 17 6 0 -2.190337 7.270819 8.072086 18 6 0 -0.870218 7.017291 7.791423 19 6 0 2.973788 4.647131 11.295781 20 6 0 0.117856 6.414530 8.703636 21 6 0 -0.127931 6.321541 10.085742 22 6 0 0.801151 5.741331 10.937793 23 6 0 2.010399 5.243546 10.420342 24 6 0 2.271072 5.336954 9.042661 25 6 0 1.332229 5.916584 8.199029 26 6 0 0.080624 9.646670 2.713008 27 6 0 1.194125 9.282331 1.947377 28 6 0 1.298451 9.705876 0.628555 29 6 0 0.330522 10.490568 0.015391 30 6 0 -0.784907 10.861634 0.765539 31 6 0 -0.886609 10.438147 2.083509 32 1 0 4.022352 11.953335 6.036228 33 1 0 0.761855 12.702470 3.547905 34 1 0 0.928677 7.982757 5.324461 35 1 0 -2.204514 8.973480 4.145140 36 1 0 -2.740909 7.066415 8.978204 37 1 0 -1.045552 6.719310 10.504885 38 1 0 0.601169 5.678036 12.001573 39 1 0 3.202637 4.953533 8.641265 40 1 0 1.532050 5.980073 7.136209 41 1 0 1.970760 8.670428 2.386104 42 1 0 0.447832 10.800472 -1.016468 43 1 0 -1.574059 11.472603 0.342489 44 1 0 -0.935098 11.090075 4.839082 45 1 0 -0.223412 10.126048 6.142840 46 1 0 -0.492803 6.482282 3.625653 47 1 0 -2.267172 6.509693 3.642680 48 1 0 -1.382079 7.413015 2.404169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945010 0.000000 3 F 8.761825 5.442087 0.000000 4 O 4.676829 4.262209 4.818169 0.000000 5 N 5.488786 3.886195 5.645529 2.884468 0.000000 6 N 6.003258 5.198564 6.212348 3.108989 1.361883 7 N 7.679810 5.330348 5.756830 4.578196 2.200787 8 N 2.569065 5.293832 7.454616 2.793504 4.436081 9 N 9.381387 12.746471 13.223189 9.057366 10.257132 10 C 7.280303 5.853647 6.223456 4.118537 2.094402 11 C 6.632302 4.021376 5.360292 3.886865 1.350742 12 C 4.117690 3.022429 5.863174 2.437085 1.454625 13 C 4.066130 2.891892 4.903375 1.414060 2.521526 14 C 2.865595 3.022160 5.905091 2.454316 3.876200 15 C 3.734969 3.827199 5.622670 2.985182 5.097910 16 C 1.752594 4.251214 7.198072 2.956011 4.305568 17 C 1.726598 6.373191 9.578399 5.016486 5.979675 18 C 2.557350 6.388242 8.832471 4.112897 5.406862 19 C 8.219954 11.628785 12.321708 8.022805 9.256799 20 C 4.001500 7.675782 9.534598 4.789907 6.125821 21 C 4.719459 8.777238 10.901238 6.122340 7.136233 22 C 6.097006 10.004608 11.701102 7.009326 8.048925 23 C 6.792940 10.268640 11.279572 6.808471 8.087303 24 C 6.323207 9.350180 9.964926 5.640351 7.210703 25 C 5.005480 8.027098 9.022956 4.500659 6.182092 26 C 5.300373 2.383576 3.638931 2.371715 3.037351 27 C 6.462911 3.636131 2.356587 2.665677 3.694810 28 C 7.630971 4.088958 1.353131 4.053857 4.709855 29 C 7.876943 3.629190 2.361197 4.970484 5.177044 30 C 6.959189 2.352530 3.621467 4.819198 4.728243 31 C 5.639497 1.363886 4.078453 3.702374 3.692778 32 H 8.075773 6.927772 6.853349 4.837228 3.136890 33 H 6.801443 3.417959 5.211577 4.387237 2.140035 34 H 4.144156 4.800303 5.762824 0.978553 3.279704 35 H 2.855965 2.306748 6.253566 3.369744 4.134506 36 H 2.457758 7.282665 10.657291 6.079384 6.901073 37 H 4.441787 8.794051 11.434892 6.629722 7.394253 38 H 6.790972 10.869196 12.752642 8.032878 8.902704 39 H 7.147890 9.783978 9.797867 5.819092 7.527329 40 H 4.952004 7.403049 8.007822 3.643654 5.670964 41 H 6.606690 4.526568 2.591802 2.270288 3.820407 42 H 8.908794 4.516599 2.603454 6.014296 6.145275 43 H 7.395497 2.561498 4.521407 5.787203 5.451102 44 H 4.162830 2.324101 6.192810 3.374626 2.075479 45 H 3.535724 3.857718 6.797906 2.728907 2.050284 46 H 4.234587 4.669444 5.496049 2.654800 5.235620 47 H 3.475293 4.407880 6.599232 3.966236 5.998087 48 H 4.626521 3.486234 4.909662 3.388530 5.301196 6 7 8 9 10 6 N 0.000000 7 N 2.270355 0.000000 8 N 4.516600 6.517594 0.000000 9 N 9.282556 11.408215 7.655418 0.000000 10 C 1.325044 1.363673 5.823028 10.091841 0.000000 11 C 2.213917 1.325884 5.737302 11.452819 2.095614 12 C 2.452818 3.620540 3.404674 10.097347 3.492814 13 C 3.318987 4.463943 2.998401 10.059304 4.328083 14 C 4.646750 5.948169 2.487722 10.083269 5.775377 15 C 5.785571 7.008647 3.188169 10.400326 6.847162 16 C 4.768055 6.488440 1.306154 8.919182 6.045910 17 C 6.113429 8.106047 2.313800 7.779737 7.429372 18 C 5.331108 7.455296 1.386404 6.880471 6.644950 19 C 8.350393 10.529061 6.508503 1.164308 9.242040 20 C 5.727449 7.972686 2.472730 5.406861 6.965780 21 C 6.661269 8.912258 3.748152 4.842510 7.853154 22 C 7.386389 9.645252 4.895465 3.517909 8.477239 23 C 7.296416 9.532440 5.108929 2.596168 8.302629 24 C 6.451400 8.657378 4.265607 3.518573 7.463996 25 C 5.614606 7.840378 2.881286 4.844013 6.755260 26 C 4.036843 4.424769 4.460247 11.401333 4.684987 27 C 4.412139 4.567675 5.222295 11.575766 4.823160 28 C 5.495560 5.142976 6.572380 12.894437 5.666367 29 C 6.187907 5.575486 7.248116 13.986047 6.328867 30 C 5.927339 5.454494 6.725137 13.852880 6.223748 31 C 4.920015 4.895638 5.396892 12.627130 5.449057 32 H 2.103912 2.155336 6.449616 9.820191 1.081612 33 H 3.243101 2.151061 6.225400 12.388736 3.154554 34 H 3.287689 5.112895 1.945449 8.201491 4.453467 35 H 5.117842 6.161784 3.328855 10.977731 6.177301 36 H 6.984019 8.989849 3.357224 7.735348 8.281994 37 H 7.039963 9.233477 4.089841 5.644659 8.250058 38 H 8.224917 10.459895 5.853281 3.501005 9.283059 39 H 6.693046 8.801696 4.902887 3.502486 7.592500 40 H 5.181375 7.314947 2.533622 5.655786 6.303644 41 H 4.210079 4.656860 4.971798 10.774687 4.643798 42 H 7.133738 6.300688 8.320476 14.988383 7.152064 43 H 6.721406 6.106431 7.482698 14.762937 6.983542 44 H 3.280739 3.963069 4.100834 11.018362 4.132996 45 H 2.545611 4.197863 2.793079 9.263429 3.769853 46 H 5.694732 7.061917 3.013313 9.680095 6.748258 47 H 6.684959 7.989846 3.477196 10.572436 7.805297 48 H 6.125053 7.019444 4.197234 11.366977 7.046096 11 12 13 14 15 11 C 0.000000 12 C 2.537761 0.000000 13 C 3.433082 1.562863 0.000000 14 C 4.838779 2.559294 1.576443 0.000000 15 C 5.958935 3.943289 2.582214 1.543028 0.000000 16 C 5.497333 2.990707 2.542094 1.510919 2.493443 17 C 7.263710 4.823957 4.851694 3.934724 4.694202 18 C 6.744327 4.424196 4.305952 3.689111 4.368539 19 C 10.488196 9.019672 8.974995 8.950958 9.297807 20 C 7.473576 5.407753 5.320509 4.953727 5.501905 21 C 8.473014 6.465516 6.576453 6.173073 6.794222 22 C 9.360733 7.545704 7.644002 7.372988 7.912868 23 C 9.364683 7.729117 7.673941 7.571886 7.966173 24 C 8.470314 6.870708 6.631869 6.621028 6.902999 25 C 7.484584 5.668335 5.373467 5.256180 5.590760 26 C 3.365932 2.533880 1.531944 2.554487 3.017661 27 C 3.820874 3.609162 2.547214 3.641891 3.685342 28 C 4.482211 4.751540 3.823166 4.789509 4.675453 29 C 4.765647 5.112347 4.369452 5.147147 5.114794 30 C 4.402847 4.417952 3.863470 4.443406 4.654256 31 C 3.701652 3.128131 2.571837 3.145056 3.634037 32 H 3.139690 4.480230 5.250632 6.680084 7.697908 33 H 1.080512 2.872062 3.647673 4.916505 5.989167 34 H 4.465174 2.679596 1.935994 2.488874 3.092328 35 H 4.932433 2.749469 2.174841 1.092431 2.157871 36 H 8.175688 5.780273 5.909751 4.970328 5.692740 37 H 8.715207 6.627682 6.873910 6.342205 7.070365 38 H 10.199944 8.411314 8.608088 8.304063 8.889200 39 H 8.717114 7.318097 6.965599 7.093220 7.244605 40 H 6.929588 5.170285 4.649991 4.631101 4.823965 41 H 4.126094 3.853886 2.742951 3.884714 3.841148 42 H 5.596231 6.160297 5.452941 6.196991 6.076660 43 H 5.029546 5.095197 4.710457 5.115949 5.363981 44 H 2.719689 1.090372 2.194278 2.818518 4.239946 45 H 3.304831 1.090120 2.184141 2.749162 4.203558 46 H 6.160766 4.254609 2.808577 2.179114 1.092194 47 H 6.900692 4.732273 3.531416 2.177411 1.092996 48 H 5.943890 4.265983 2.849338 2.183142 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446052 0.000000 18 C 2.240327 1.373231 0.000000 19 C 7.764423 6.629036 5.716166 0.000000 20 C 3.609979 2.541621 1.473684 4.242553 0.000000 21 C 4.741492 3.034708 2.509773 3.726728 1.406867 22 C 5.999779 4.415949 3.784335 2.458817 2.431367 23 C 6.349158 5.222099 4.284313 1.431860 2.810694 24 C 5.561057 4.958429 3.775822 2.458905 2.431553 25 C 4.174462 3.776048 2.495690 3.727747 1.406159 26 C 3.889944 6.286624 5.797243 10.345519 6.807036 27 C 4.901116 7.280990 6.598847 10.585127 7.418199 28 C 6.155836 8.573640 7.952251 11.924234 8.799642 29 C 6.608623 9.035035 8.600704 12.976124 9.599215 30 C 5.901134 8.261647 8.009325 12.791943 9.143582 31 C 4.558148 6.898893 6.654533 11.545755 7.811819 32 H 6.836161 8.041652 7.168158 9.063277 7.282755 33 H 5.770046 7.660711 7.279586 11.393450 8.156868 34 H 2.451787 4.217173 3.202194 7.139015 3.812557 35 H 2.123248 4.280205 4.347689 9.831773 5.720272 36 H 3.504242 1.079797 2.215931 6.624338 2.944975 37 H 4.849952 2.744668 2.735400 4.590701 2.165850 38 H 6.886897 5.076448 4.656602 2.681459 3.413561 39 H 6.200236 5.897283 4.644295 2.681922 3.413836 40 H 3.795747 4.049451 2.697409 4.599715 2.155348 41 H 4.922562 7.183594 6.326254 9.827274 6.959421 42 H 7.671840 10.100504 9.676190 13.994124 10.668917 43 H 6.543730 8.819380 8.708147 13.683734 9.917432 44 H 3.388543 5.158940 5.030716 9.923703 6.156640 45 H 2.580722 3.967760 3.577787 8.172724 4.522113 46 H 2.783132 4.824332 4.216908 8.614865 5.115018 47 H 2.696540 4.494982 4.406950 9.460801 5.595596 48 H 3.447989 5.727022 5.425965 10.280294 6.552104 21 22 23 24 25 21 C 0.000000 22 C 1.387742 0.000000 23 C 2.417951 1.406352 0.000000 24 C 2.795111 2.432224 1.405233 0.000000 25 C 2.419865 2.795279 2.418083 1.388925 0.000000 26 C 8.090561 9.133341 9.083750 7.964685 6.751035 27 C 8.760542 9.670609 9.421741 8.189558 7.101441 28 C 10.145279 11.056460 10.784171 9.530511 8.465929 29 C 10.908847 11.919547 11.773539 10.574359 9.428503 30 C 10.387986 11.498166 11.514854 10.410179 9.175650 31 C 9.030934 10.164003 10.241060 9.188194 7.922585 32 H 8.083348 8.543446 8.263757 7.475434 6.953907 33 H 9.178850 10.152312 10.218845 9.312406 8.246607 34 H 5.152267 6.045638 5.885694 4.756816 3.563013 35 H 6.829035 8.100675 8.429475 7.565771 6.187663 36 H 2.934132 4.259345 5.289380 5.302372 4.303450 37 H 1.084402 2.134049 3.394681 3.879304 3.408106 38 H 2.148509 1.084263 2.162175 3.414685 3.879522 39 H 3.879516 3.414938 2.161169 1.084409 2.149760 40 H 3.401748 3.878563 3.399532 2.143435 1.083303 41 H 8.319027 9.114767 8.734647 7.450636 6.463859 42 H 11.985466 12.985533 12.810997 11.591389 10.467086 43 H 11.115562 12.278011 12.377908 11.319196 10.051919 44 H 7.135677 8.295656 8.602809 7.813322 6.572292 45 H 5.479952 6.577769 6.864820 6.129179 4.936347 46 H 6.472382 7.462621 7.346311 6.188276 4.956463 47 H 6.791525 7.951331 8.114028 7.150579 5.836762 48 H 7.859438 8.965698 8.970759 7.856533 6.571695 26 27 28 29 30 26 C 0.000000 27 C 1.399578 0.000000 28 C 2.414861 1.389089 0.000000 29 C 2.837561 2.436846 1.388740 0.000000 30 C 2.453144 2.794191 2.386403 1.394487 0.000000 31 C 1.399373 2.384092 2.725362 2.400265 1.388067 32 H 5.648160 5.643742 6.458610 7.212473 7.216766 33 H 3.240223 3.800775 4.217833 4.190133 3.677323 34 H 3.210528 3.628230 5.015716 5.901961 5.657568 35 H 2.779576 4.059100 5.017324 5.077676 4.123362 36 H 7.339717 8.356273 9.643642 10.074251 9.256214 37 H 8.399467 9.209569 10.580918 11.231449 10.586862 38 H 10.114270 10.697167 12.085331 12.919066 12.451480 39 H 8.180265 8.220751 9.508639 10.644882 10.622299 40 H 5.925814 6.159795 7.502382 8.514357 8.353643 41 H 2.152331 1.081697 2.147820 3.409336 3.875734 42 H 3.921108 3.412635 2.151230 1.083759 2.167702 43 H 3.419264 3.877602 3.384445 2.167675 1.083982 44 H 2.763204 4.020383 4.963193 5.022867 4.082706 45 H 3.476491 4.508123 5.735848 6.163226 5.456347 46 H 3.342916 3.674590 4.752130 5.456942 5.238730 47 H 4.027041 4.747857 5.658109 5.979349 5.423508 48 H 2.687768 3.215560 3.949083 4.255655 3.864544 31 32 33 34 35 31 C 0.000000 32 H 6.482104 0.000000 33 H 3.160545 4.169388 0.000000 34 H 4.452861 5.083594 5.045758 0.000000 35 H 2.851744 7.157486 4.802229 3.491305 0.000000 36 H 7.895811 8.847537 8.574534 5.258839 5.223325 37 H 9.207311 8.546787 9.352246 5.686006 6.846227 38 H 11.101357 9.309630 10.992406 7.071267 8.969690 39 H 9.476660 7.513680 9.588836 5.034708 8.100148 40 H 7.159197 6.564406 7.658965 2.767170 5.645253 41 H 3.373566 5.320706 4.366760 3.192612 4.540810 42 H 3.394388 7.990419 4.954766 6.955437 6.083998 43 H 2.138654 7.998098 4.152560 6.577444 4.593827 44 H 2.832055 5.172494 2.673314 3.655773 2.563775 45 H 4.124973 4.623511 3.787135 2.567246 3.040392 46 H 4.264054 7.491990 6.345939 2.675440 3.066901 47 H 4.446315 8.655659 6.894525 3.900226 2.515281 48 H 3.082165 7.938150 5.820904 3.767268 2.478393 36 37 38 39 40 36 H 0.000000 37 H 2.307698 0.000000 38 H 4.715702 2.456831 0.000000 39 H 6.316925 4.963684 4.310940 0.000000 40 H 4.778207 4.305634 4.962815 2.471809 0.000000 41 H 8.260052 8.878040 10.163042 7.379693 5.476675 42 H 11.135740 12.313717 13.990434 11.620992 9.532990 43 H 9.764815 11.231536 13.200108 11.583816 9.272024 44 H 6.048399 7.156613 9.107775 8.320733 6.121743 45 H 4.872211 5.595464 7.401993 6.688412 4.610590 46 H 5.834809 6.905472 8.485259 6.414805 4.083656 47 H 5.385368 6.973246 8.876380 7.571414 5.188384 48 H 6.721941 8.137326 9.952566 8.122194 5.739135 41 42 43 44 45 41 H 0.000000 42 H 4.293470 0.000000 43 H 4.959263 2.527166 0.000000 44 H 4.507305 6.023605 4.557844 0.000000 45 H 4.587623 7.222264 6.105860 1.770771 0.000000 46 H 3.520455 6.409433 6.070550 4.785372 4.436872 47 H 4.920145 6.891276 6.000179 4.917895 4.848276 48 H 3.580913 5.150164 4.557153 4.432760 4.762428 46 47 48 46 H 0.000000 47 H 1.774662 0.000000 48 H 1.774569 1.770110 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268812 0.0712151 0.0648095 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0314860992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 714. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3667 731. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3667 731. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399389 A.U. after 2 cycles NFock= 2 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 0.000000180 0.000002256 0.000001501 2 9 0.000000410 0.000002126 0.000001456 3 9 -0.000002027 -0.000000648 -0.000000840 4 8 -0.000000539 -0.000000428 -0.000000376 5 7 0.000001822 -0.000000522 0.000000050 6 7 0.000002022 -0.000001401 -0.000000474 7 7 0.000002656 -0.000001596 -0.000000445 8 7 -0.000000334 0.000000392 0.000000212 9 7 -0.000000123 -0.000003544 -0.000002304 10 6 0.000002515 -0.000001994 -0.000000772 11 6 0.000002228 -0.000000634 0.000000052 12 6 0.000001275 0.000000373 0.000000506 13 6 -0.000000110 0.000000459 0.000000281 14 6 -0.000000646 0.000001387 0.000000752 15 6 -0.000001984 0.000001571 0.000000595 16 6 -0.000000289 0.000001292 0.000000760 17 6 0.000000310 0.000001468 0.000000991 18 6 -0.000000008 0.000000537 0.000000358 19 6 -0.000000083 -0.000002837 -0.000001847 20 6 -0.000000006 -0.000000339 -0.000000210 21 6 0.000000570 -0.000000356 -0.000000145 22 6 0.000000548 -0.000001178 -0.000000660 23 6 -0.000000049 -0.000002012 -0.000001276 24 6 -0.000000658 -0.000001994 -0.000001413 25 6 -0.000000651 -0.000001156 -0.000000881 26 6 -0.000000498 0.000000618 0.000000287 27 6 -0.000001096 -0.000000089 -0.000000286 28 6 -0.000001405 0.000000034 -0.000000289 29 6 -0.000001151 0.000000851 0.000000317 30 6 -0.000000502 0.000001538 0.000000903 31 6 -0.000000165 0.000001425 0.000000845 32 1 0.000002791 -0.000002801 -0.000001218 33 1 0.000002166 -0.000000018 0.000000440 34 1 -0.000000472 -0.000000407 -0.000000372 35 1 -0.000000297 0.000002084 0.000001266 36 1 0.000000600 0.000001726 0.000001220 37 1 0.000001071 0.000000244 0.000000375 38 1 0.000001008 -0.000001202 -0.000000555 39 1 -0.000001118 -0.000002618 -0.000001913 40 1 -0.000001083 -0.000001147 -0.000000960 41 1 -0.000001339 -0.000000729 -0.000000749 42 1 -0.000001389 0.000000917 0.000000297 43 1 -0.000000249 0.000002190 0.000001360 44 1 0.000001587 0.000001038 0.000000990 45 1 0.000001496 0.000000299 0.000000531 46 1 -0.000002368 0.000000893 0.000000079 47 1 -0.000002349 0.000002192 0.000000924 48 1 -0.000002265 0.000001738 0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003544 RMS 0.000001269 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 0.000000129 RMS 0.000000026 Search for a local minimum. Step number 27 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 27 Trust test= 0.00D+00 RLast= 2.73D-06 DXMaxT set to 5.30D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00123 0.00221 0.00232 0.00442 0.00683 Eigenvalues --- 0.00789 0.00990 0.01151 0.01546 0.01587 Eigenvalues --- 0.01750 0.01838 0.01983 0.02023 0.02054 Eigenvalues --- 0.02085 0.02096 0.02114 0.02134 0.02146 Eigenvalues --- 0.02160 0.02163 0.02167 0.02188 0.02197 Eigenvalues --- 0.02215 0.02227 0.02240 0.02340 0.02380 Eigenvalues --- 0.02436 0.02524 0.03148 0.04273 0.04694 Eigenvalues --- 0.05082 0.05130 0.05160 0.05514 0.05580 Eigenvalues --- 0.05740 0.06001 0.06630 0.06952 0.07108 Eigenvalues --- 0.07532 0.08365 0.08535 0.09584 0.12135 Eigenvalues --- 0.14189 0.14890 0.15905 0.15925 0.15962 Eigenvalues --- 0.15992 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16035 0.16069 0.16323 0.17251 0.17882 Eigenvalues --- 0.19004 0.19598 0.20997 0.21912 0.22132 Eigenvalues --- 0.22528 0.22950 0.23048 0.23385 0.23519 Eigenvalues --- 0.23919 0.24120 0.24581 0.24724 0.24914 Eigenvalues --- 0.24998 0.25166 0.25436 0.25727 0.26612 Eigenvalues --- 0.27118 0.27834 0.28175 0.29457 0.29942 Eigenvalues --- 0.31842 0.33334 0.34122 0.34280 0.34486 Eigenvalues --- 0.34607 0.34685 0.34985 0.35309 0.35342 Eigenvalues --- 0.35384 0.35418 0.35470 0.35518 0.35539 Eigenvalues --- 0.35778 0.35903 0.36076 0.36446 0.36877 Eigenvalues --- 0.37908 0.38036 0.40696 0.41539 0.41935 Eigenvalues --- 0.42432 0.43287 0.44617 0.44879 0.45348 Eigenvalues --- 0.45886 0.46266 0.46676 0.47009 0.47429 Eigenvalues --- 0.48114 0.48730 0.49324 0.49818 0.51285 Eigenvalues --- 0.51715 0.52147 0.52738 0.54412 0.58065 Eigenvalues --- 0.63146 0.66162 1.26017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-6.85523629D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.14852 0.36655 0.61396 -0.00464 -0.12440 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31192 0.00000 0.00000 0.00000 0.00000 3.31192 R2 3.26280 0.00000 0.00000 0.00000 0.00000 3.26280 R3 2.57737 0.00000 0.00000 0.00000 0.00000 2.57737 R4 2.55705 0.00000 0.00000 0.00000 0.00000 2.55705 R5 2.67219 0.00000 0.00000 0.00000 0.00000 2.67219 R6 1.84920 0.00000 0.00000 0.00000 0.00000 1.84920 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55253 0.00000 0.00000 0.00000 0.00000 2.55253 R9 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R10 2.50397 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50556 0.00000 0.00000 0.00000 0.00000 2.50556 R13 2.46827 0.00000 0.00000 0.00000 0.00000 2.46827 R14 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R15 2.20022 0.00000 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-3.13858 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D112 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D122 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.895305D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977139 7.981964 6.709606 2 9 0 -1.990320 10.824539 2.785440 3 9 0 2.388237 9.336758 -0.083542 4 8 0 1.104675 8.427069 4.470542 5 7 0 1.120868 11.247345 5.075472 6 7 0 2.165352 10.973108 5.905275 7 7 0 2.660958 12.731749 4.557660 8 7 0 -0.490516 7.369510 6.505389 9 7 0 3.756867 4.161931 12.007807 10 6 0 3.056699 11.888203 5.553362 11 6 0 1.439200 12.295045 4.284593 12 6 0 -0.095106 10.449747 5.109826 13 6 0 -0.041660 9.199775 4.173208 14 6 0 -1.346434 8.339693 4.380557 15 6 0 -1.371794 7.107062 3.452704 16 6 0 -1.471199 7.890545 5.817768 17 6 0 -2.190336 7.270821 8.072087 18 6 0 -0.870218 7.017291 7.791423 19 6 0 2.973787 4.647128 11.295780 20 6 0 0.117856 6.414530 8.703636 21 6 0 -0.127931 6.321541 10.085743 22 6 0 0.801150 5.741330 10.937793 23 6 0 2.010398 5.243544 10.420341 24 6 0 2.271071 5.336953 9.042660 25 6 0 1.332229 5.916583 8.199029 26 6 0 0.080624 9.646670 2.713008 27 6 0 1.194126 9.282331 1.947378 28 6 0 1.298451 9.705875 0.628555 29 6 0 0.330522 10.490567 0.015391 30 6 0 -0.784907 10.861632 0.765539 31 6 0 -0.886609 10.438147 2.083509 32 1 0 4.022351 11.953338 6.036226 33 1 0 0.761853 12.702472 3.547905 34 1 0 0.928678 7.982758 5.324462 35 1 0 -2.204513 8.973480 4.145140 36 1 0 -2.740908 7.066417 8.978205 37 1 0 -1.045551 6.719310 10.504885 38 1 0 0.601169 5.678034 12.001573 39 1 0 3.202636 4.953530 8.641265 40 1 0 1.532049 5.980072 7.136209 41 1 0 1.970760 8.670428 2.386105 42 1 0 0.447832 10.800469 -1.016468 43 1 0 -1.574059 11.472601 0.342488 44 1 0 -0.935099 11.090075 4.839081 45 1 0 -0.223412 10.126050 6.142840 46 1 0 -0.492802 6.482283 3.625654 47 1 0 -2.267170 6.509692 3.642681 48 1 0 -1.382077 7.413014 2.404170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945010 0.000000 3 F 8.761825 5.442087 0.000000 4 O 4.676829 4.262209 4.818169 0.000000 5 N 5.488785 3.886194 5.645529 2.884468 0.000000 6 N 6.003257 5.198563 6.212347 3.108989 1.361883 7 N 7.679809 5.330347 5.756830 4.578196 2.200787 8 N 2.569065 5.293832 7.454616 2.793504 4.436082 9 N 9.381387 12.746472 13.223188 9.057366 10.257136 10 C 7.280302 5.853646 6.223455 4.118536 2.094402 11 C 6.632300 4.021375 5.360292 3.886866 1.350742 12 C 4.117689 3.022429 5.863174 2.437085 1.454625 13 C 4.066130 2.891892 4.903375 1.414060 2.521526 14 C 2.865595 3.022160 5.905090 2.454316 3.876200 15 C 3.734970 3.827199 5.622670 2.985182 5.097910 16 C 1.752594 4.251214 7.198072 2.956011 4.305568 17 C 1.726598 6.373191 9.578399 5.016486 5.979675 18 C 2.557350 6.388242 8.832470 4.112897 5.406862 19 C 8.219954 11.628786 12.321707 8.022805 9.256803 20 C 4.001500 7.675783 9.534598 4.789907 6.125823 21 C 4.719459 8.777238 10.901238 6.122339 7.136235 22 C 6.097006 10.004608 11.701101 7.009326 8.048927 23 C 6.792940 10.268640 11.279571 6.808471 8.087306 24 C 6.323207 9.350180 9.964926 5.640351 7.210706 25 C 5.005480 8.027098 9.022956 4.500659 6.182095 26 C 5.300373 2.383576 3.638931 2.371715 3.037351 27 C 6.462911 3.636131 2.356587 2.665677 3.694810 28 C 7.630971 4.088958 1.353131 4.053857 4.709855 29 C 7.876943 3.629190 2.361197 4.970484 5.177044 30 C 6.959188 2.352530 3.621467 4.819198 4.728243 31 C 5.639496 1.363886 4.078453 3.702374 3.692777 32 H 8.075773 6.927771 6.853348 4.837228 3.136890 33 H 6.801441 3.417958 5.211579 4.387238 2.140035 34 H 4.144155 4.800303 5.762824 0.978553 3.279704 35 H 2.855965 2.306748 6.253565 3.369744 4.134506 36 H 2.457758 7.282665 10.657291 6.079384 6.901072 37 H 4.441787 8.794051 11.434891 6.629722 7.394254 38 H 6.790972 10.869196 12.752642 8.032878 8.902706 39 H 7.147890 9.783978 9.797867 5.819092 7.527333 40 H 4.952004 7.403049 8.007821 3.643655 5.670967 41 H 6.606690 4.526568 2.591802 2.270288 3.820407 42 H 8.908794 4.516599 2.603454 6.014296 6.145276 43 H 7.395496 2.561498 4.521407 5.787202 5.451102 44 H 4.162828 2.324101 6.192811 3.374626 2.075479 45 H 3.535723 3.857718 6.797906 2.728906 2.050284 46 H 4.234587 4.669444 5.496049 2.654799 5.235620 47 H 3.475294 4.407880 6.599231 3.966236 5.998087 48 H 4.626522 3.486234 4.909661 3.388530 5.301196 6 7 8 9 10 6 N 0.000000 7 N 2.270355 0.000000 8 N 4.516602 6.517595 0.000000 9 N 9.282561 11.408220 7.655418 0.000000 10 C 1.325044 1.363673 5.823030 10.091846 0.000000 11 C 2.213916 1.325884 5.737302 11.452823 2.095614 12 C 2.452818 3.620540 3.404674 10.097350 3.492814 13 C 3.318986 4.463943 2.998401 10.059305 4.328082 14 C 4.646750 5.948169 2.487722 10.083269 5.775376 15 C 5.785570 7.008646 3.188168 10.400324 6.847162 16 C 4.768056 6.488440 1.306154 8.919182 6.045911 17 C 6.113430 8.106047 2.313800 7.779737 7.429372 18 C 5.331109 7.455297 1.386404 6.880471 6.644951 19 C 8.350397 10.529066 6.508503 1.164308 9.242045 20 C 5.727451 7.972688 2.472731 5.406861 6.965782 21 C 6.661271 8.912260 3.748152 4.842510 7.853156 22 C 7.386392 9.645255 4.895465 3.517910 8.477243 23 C 7.296419 9.532444 5.108929 2.596168 8.302634 24 C 6.451404 8.657382 4.265607 3.518573 7.464000 25 C 5.614610 7.840381 2.881286 4.844013 6.755264 26 C 4.036843 4.424769 4.460247 11.401333 4.684986 27 C 4.412138 4.567675 5.222295 11.575766 4.823159 28 C 5.495559 5.142976 6.572380 12.894436 5.666367 29 C 6.187907 5.575486 7.248115 13.986047 6.328866 30 C 5.927339 5.454494 6.725137 13.852880 6.223747 31 C 4.920015 4.895637 5.396891 12.627130 5.449056 32 H 2.103912 2.155336 6.449618 9.820197 1.081612 33 H 3.243101 2.151061 6.225401 12.388740 3.154554 34 H 3.287689 5.112896 1.945449 8.201492 4.453467 35 H 5.117842 6.161783 3.328855 10.977731 6.177301 36 H 6.984019 8.989848 3.357224 7.735348 8.281994 37 H 7.039965 9.233479 4.089841 5.644660 8.250060 38 H 8.224920 10.459898 5.853281 3.501005 9.283062 39 H 6.693050 8.801701 4.902887 3.502486 7.592505 40 H 5.181378 7.314950 2.533622 5.655786 6.303647 41 H 4.210078 4.656861 4.971798 10.774686 4.643797 42 H 7.133738 6.300688 8.320475 14.988383 7.152064 43 H 6.721405 6.106431 7.482698 14.762937 6.983541 44 H 3.280739 3.963069 4.100834 11.018364 4.132996 45 H 2.545612 4.197863 2.793080 9.263431 3.769854 46 H 5.694731 7.061916 3.013312 9.680093 6.748258 47 H 6.684958 7.989845 3.477195 10.572433 7.805297 48 H 6.125052 7.019444 4.197233 11.366975 7.046095 11 12 13 14 15 11 C 0.000000 12 C 2.537761 0.000000 13 C 3.433082 1.562863 0.000000 14 C 4.838779 2.559294 1.576443 0.000000 15 C 5.958935 3.943289 2.582214 1.543028 0.000000 16 C 5.497333 2.990707 2.542094 1.510919 2.493443 17 C 7.263710 4.823956 4.851694 3.934724 4.694202 18 C 6.744328 4.424197 4.305952 3.689110 4.368538 19 C 10.488200 9.019674 8.974995 8.950958 9.297805 20 C 7.473577 5.407754 5.320509 4.953727 5.501904 21 C 8.473016 6.465517 6.576453 6.173073 6.794221 22 C 9.360735 7.545706 7.644003 7.372988 7.912867 23 C 9.364686 7.729119 7.673941 7.571886 7.966172 24 C 8.470317 6.870710 6.631869 6.621027 6.902997 25 C 7.484586 5.668336 5.373467 5.256179 5.590758 26 C 3.365932 2.533880 1.531944 2.554487 3.017661 27 C 3.820874 3.609162 2.547214 3.641891 3.685342 28 C 4.482212 4.751540 3.823166 4.789508 4.675452 29 C 4.765648 5.112347 4.369452 5.147147 5.114793 30 C 4.402848 4.417952 3.863470 4.443405 4.654255 31 C 3.701652 3.128131 2.571837 3.145056 3.634037 32 H 3.139690 4.480229 5.250631 6.680084 7.697908 33 H 1.080512 2.872062 3.647673 4.916505 5.989167 34 H 4.465175 2.679597 1.935994 2.488874 3.092328 35 H 4.932433 2.749470 2.174841 1.092431 2.157871 36 H 8.175687 5.780273 5.909751 4.970328 5.692741 37 H 8.715208 6.627683 6.873910 6.342205 7.070364 38 H 10.199946 8.411315 8.608088 8.304063 8.889199 39 H 8.717118 7.318099 6.965600 7.093220 7.244603 40 H 6.929590 5.170286 4.649991 4.631100 4.823963 41 H 4.126095 3.853886 2.742951 3.884714 3.841148 42 H 5.596232 6.160297 5.452941 6.196990 6.076660 43 H 5.029546 5.095198 4.710457 5.115948 5.363980 44 H 2.719689 1.090372 2.194278 2.818518 4.239946 45 H 3.304831 1.090120 2.184140 2.749162 4.203558 46 H 6.160766 4.254609 2.808577 2.179114 1.092194 47 H 6.900691 4.732273 3.531416 2.177411 1.092996 48 H 5.943890 4.265984 2.849338 2.183142 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446052 0.000000 18 C 2.240327 1.373231 0.000000 19 C 7.764423 6.629036 5.716166 0.000000 20 C 3.609979 2.541621 1.473684 4.242553 0.000000 21 C 4.741492 3.034708 2.509773 3.726728 1.406867 22 C 5.999779 4.415949 3.784335 2.458817 2.431367 23 C 6.349158 5.222099 4.284313 1.431860 2.810694 24 C 5.561057 4.958429 3.775822 2.458905 2.431552 25 C 4.174462 3.776048 2.495690 3.727747 1.406159 26 C 3.889943 6.286624 5.797243 10.345519 6.807036 27 C 4.901116 7.280990 6.598847 10.585127 7.418198 28 C 6.155836 8.573640 7.952250 11.924234 8.799642 29 C 6.608623 9.035035 8.600704 12.976124 9.599214 30 C 5.901134 8.261647 8.009325 12.791944 9.143582 31 C 4.558147 6.898893 6.654532 11.545756 7.811819 32 H 6.836161 8.041653 7.168159 9.063283 7.282757 33 H 5.770046 7.660710 7.279586 11.393454 8.156869 34 H 2.451787 4.217172 3.202194 7.139015 3.812557 35 H 2.123248 4.280206 4.347689 9.831773 5.720272 36 H 3.504242 1.079797 2.215931 6.624338 2.944975 37 H 4.849952 2.744668 2.735400 4.590701 2.165850 38 H 6.886897 5.076448 4.656602 2.681460 3.413561 39 H 6.200235 5.897283 4.644295 2.681922 3.413836 40 H 3.795746 4.049451 2.697409 4.599715 2.155348 41 H 4.922561 7.183594 6.326254 9.827274 6.959421 42 H 7.671839 10.100504 9.676189 13.994124 10.668916 43 H 6.543729 8.819379 8.708146 13.683734 9.917432 44 H 3.388543 5.158939 5.030716 9.923705 6.156640 45 H 2.580722 3.967760 3.577787 8.172726 4.522114 46 H 2.783132 4.824332 4.216907 8.614862 5.115017 47 H 2.696540 4.494982 4.406949 9.460798 5.595595 48 H 3.447989 5.727023 5.425965 10.280292 6.552102 21 22 23 24 25 21 C 0.000000 22 C 1.387742 0.000000 23 C 2.417951 1.406352 0.000000 24 C 2.795111 2.432224 1.405233 0.000000 25 C 2.419865 2.795279 2.418083 1.388925 0.000000 26 C 8.090561 9.133341 9.083750 7.964685 6.751035 27 C 8.760542 9.670609 9.421741 8.189558 7.101441 28 C 10.145279 11.056460 10.784171 9.530511 8.465928 29 C 10.908847 11.919547 11.773539 10.574359 9.428503 30 C 10.387986 11.498166 11.514854 10.410179 9.175650 31 C 9.030934 10.164003 10.241060 9.188194 7.922585 32 H 8.083351 8.543450 8.263762 7.475439 6.953911 33 H 9.178852 10.152314 10.218848 9.312409 8.246609 34 H 5.152267 6.045638 5.885694 4.756817 3.563013 35 H 6.829036 8.100675 8.429475 7.565771 6.187663 36 H 2.934132 4.259345 5.289380 5.302371 4.303450 37 H 1.084402 2.134049 3.394681 3.879304 3.408106 38 H 2.148509 1.084263 2.162175 3.414685 3.879523 39 H 3.879516 3.414938 2.161169 1.084409 2.149760 40 H 3.401748 3.878563 3.399532 2.143435 1.083303 41 H 8.319026 9.114767 8.734647 7.450636 6.463858 42 H 11.985465 12.985533 12.810997 11.591388 10.467085 43 H 11.115562 12.278012 12.377908 11.319196 10.051919 44 H 7.135677 8.295657 8.602810 7.813324 6.572293 45 H 5.479953 6.577771 6.864822 6.129181 4.936348 46 H 6.472380 7.462619 7.346309 6.188274 4.956461 47 H 6.791524 7.951329 8.114025 7.150576 5.836759 48 H 7.859437 8.965697 8.970757 7.856531 6.571693 26 27 28 29 30 26 C 0.000000 27 C 1.399578 0.000000 28 C 2.414861 1.389089 0.000000 29 C 2.837561 2.436846 1.388740 0.000000 30 C 2.453144 2.794191 2.386403 1.394487 0.000000 31 C 1.399373 2.384092 2.725362 2.400265 1.388067 32 H 5.648159 5.643741 6.458609 7.212472 7.216765 33 H 3.240224 3.800777 4.217835 4.190134 3.677324 34 H 3.210528 3.628230 5.015716 5.901960 5.657568 35 H 2.779575 4.059100 5.017323 5.077676 4.123362 36 H 7.339717 8.356273 9.643642 10.074251 9.256214 37 H 8.399467 9.209569 10.580918 11.231449 10.586862 38 H 10.114270 10.697167 12.085331 12.919066 12.451480 39 H 8.180265 8.220751 9.508639 10.644882 10.622299 40 H 5.925814 6.159795 7.502381 8.514357 8.353643 41 H 2.152331 1.081697 2.147820 3.409336 3.875734 42 H 3.921108 3.412635 2.151230 1.083759 2.167702 43 H 3.419264 3.877602 3.384446 2.167675 1.083982 44 H 2.763205 4.020384 4.963193 5.022868 4.082707 45 H 3.476491 4.508123 5.735848 6.163226 5.456347 46 H 3.342916 3.674589 4.752130 5.456941 5.238730 47 H 4.027041 4.747857 5.658109 5.979348 5.423507 48 H 2.687767 3.215560 3.949082 4.255654 3.864543 31 32 33 34 35 31 C 0.000000 32 H 6.482103 0.000000 33 H 3.160545 4.169388 0.000000 34 H 4.452861 5.083594 5.045759 0.000000 35 H 2.851744 7.157486 4.802228 3.491305 0.000000 36 H 7.895810 8.847538 8.574533 5.258838 5.223325 37 H 9.207311 8.546789 9.352246 5.686006 6.846227 38 H 11.101357 9.309634 10.992408 7.071267 8.969690 39 H 9.476660 7.513686 9.588839 5.034708 8.100147 40 H 7.159197 6.564409 7.658967 2.767170 5.645252 41 H 3.373566 5.320705 4.366762 3.192612 4.540810 42 H 3.394388 7.990418 4.954767 6.955437 6.083997 43 H 2.138653 7.998098 4.152561 6.577444 4.593827 44 H 2.832056 5.172494 2.673313 3.655773 2.563775 45 H 4.124973 4.623511 3.787134 2.567246 3.040392 46 H 4.264054 7.491989 6.345940 2.675440 3.066901 47 H 4.446315 8.655658 6.894525 3.900225 2.515281 48 H 3.082165 7.938149 5.820904 3.767267 2.478393 36 37 38 39 40 36 H 0.000000 37 H 2.307698 0.000000 38 H 4.715701 2.456831 0.000000 39 H 6.316925 4.963684 4.310940 0.000000 40 H 4.778207 4.305634 4.962815 2.471809 0.000000 41 H 8.260052 8.878040 10.163042 7.379693 5.476675 42 H 11.135740 12.313717 13.990434 11.620991 9.532990 43 H 9.764815 11.231536 13.200109 11.583816 9.272023 44 H 6.048398 7.156614 9.107776 8.320735 6.121744 45 H 4.872211 5.595465 7.401994 6.688414 4.610591 46 H 5.834809 6.905471 8.485257 6.414802 4.083654 47 H 5.385369 6.973245 8.876379 7.571411 5.188382 48 H 6.721941 8.137325 9.952565 8.122192 5.739133 41 42 43 44 45 41 H 0.000000 42 H 4.293470 0.000000 43 H 4.959263 2.527166 0.000000 44 H 4.507306 6.023606 4.557844 0.000000 45 H 4.587623 7.222264 6.105860 1.770771 0.000000 46 H 3.520455 6.409433 6.070550 4.785372 4.436872 47 H 4.920144 6.891275 6.000178 4.917895 4.848276 48 H 3.580913 5.150163 4.557152 4.432760 4.762428 46 47 48 46 H 0.000000 47 H 1.774662 0.000000 48 H 1.774569 1.770110 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268812 0.0712151 0.0648095 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0314712216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3700. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3573 3430. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3700. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3667 731. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399389 A.U. after 1 cycles NFock= 1 Conv=0.59D-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 0.000000116 0.000002232 0.000001520 2 9 0.000000406 0.000002125 0.000001467 3 9 -0.000002073 -0.000000645 -0.000000813 4 8 -0.000000497 -0.000000463 -0.000000415 5 7 0.000001675 -0.000000552 -0.000000057 6 7 0.000002149 -0.000001490 -0.000000269 7 7 0.000002566 -0.000001879 -0.000000286 8 7 -0.000000237 0.000000381 0.000000368 9 7 -0.000000038 -0.000003516 -0.000002219 10 6 0.000002536 -0.000001747 -0.000000993 11 6 0.000002525 -0.000000316 0.000000000 12 6 0.000001153 0.000000270 0.000000521 13 6 -0.000000152 0.000000424 0.000000294 14 6 -0.000000603 0.000001402 0.000000702 15 6 -0.000001982 0.000001565 0.000000588 16 6 -0.000000289 0.000001289 0.000000796 17 6 0.000000374 0.000001424 0.000000960 18 6 -0.000000066 0.000000565 0.000000293 19 6 -0.000000314 -0.000002743 -0.000002059 20 6 -0.000000004 -0.000000345 -0.000000250 21 6 0.000000579 -0.000000399 -0.000000133 22 6 0.000000653 -0.000001225 -0.000000698 23 6 0.000000034 -0.000002048 -0.000001245 24 6 -0.000000650 -0.000001992 -0.000001253 25 6 -0.000000670 -0.000001149 -0.000000850 26 6 -0.000000540 0.000000621 0.000000323 27 6 -0.000001041 -0.000000127 -0.000000336 28 6 -0.000001384 0.000000057 -0.000000370 29 6 -0.000001162 0.000000853 0.000000376 30 6 -0.000000447 0.000001538 0.000000906 31 6 -0.000000223 0.000001496 0.000000780 32 1 0.000002736 -0.000002841 -0.000001220 33 1 0.000002131 -0.000000056 0.000000443 34 1 -0.000000501 -0.000000413 -0.000000351 35 1 -0.000000319 0.000002118 0.000001260 36 1 0.000000598 0.000001731 0.000001185 37 1 0.000001050 0.000000236 0.000000371 38 1 0.000000999 -0.000001199 -0.000000572 39 1 -0.000001133 -0.000002592 -0.000001917 40 1 -0.000001083 -0.000001143 -0.000000969 41 1 -0.000001330 -0.000000757 -0.000000747 42 1 -0.000001391 0.000000923 0.000000310 43 1 -0.000000232 0.000002194 0.000001365 44 1 0.000001577 0.000001075 0.000000967 45 1 0.000001501 0.000000288 0.000000591 46 1 -0.000002359 0.000000882 0.000000080 47 1 -0.000002368 0.000002190 0.000000932 48 1 -0.000002271 0.000001758 0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000053 Search for a local minimum. Step number 28 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 28 Trust test= 0.00D+00 RLast= 4.36D-06 DXMaxT set to 5.30D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00225 0.00233 0.00265 0.00403 0.00595 Eigenvalues --- 0.00799 0.00847 0.01130 0.01518 0.01573 Eigenvalues --- 0.01768 0.01871 0.01944 0.02021 0.02077 Eigenvalues --- 0.02089 0.02108 0.02111 0.02138 0.02148 Eigenvalues --- 0.02162 0.02165 0.02187 0.02192 0.02212 Eigenvalues --- 0.02224 0.02228 0.02242 0.02318 0.02325 Eigenvalues --- 0.02433 0.03084 0.03913 0.04428 0.04696 Eigenvalues --- 0.04983 0.05076 0.05492 0.05540 0.05634 Eigenvalues --- 0.05848 0.06250 0.06758 0.07063 0.07270 Eigenvalues --- 0.08028 0.08174 0.08752 0.09991 0.12931 Eigenvalues --- 0.14110 0.14970 0.15724 0.15928 0.15941 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16021 Eigenvalues --- 0.16041 0.16072 0.16378 0.17366 0.18432 Eigenvalues --- 0.18860 0.20102 0.21645 0.21940 0.22162 Eigenvalues --- 0.22550 0.22943 0.23111 0.23380 0.23718 Eigenvalues --- 0.24120 0.24597 0.24738 0.24891 0.24964 Eigenvalues --- 0.25049 0.25352 0.25673 0.26062 0.26956 Eigenvalues --- 0.27262 0.28030 0.28493 0.29359 0.30978 Eigenvalues --- 0.32171 0.33326 0.34133 0.34257 0.34421 Eigenvalues --- 0.34575 0.34787 0.34964 0.35280 0.35363 Eigenvalues --- 0.35386 0.35418 0.35459 0.35491 0.35589 Eigenvalues --- 0.35749 0.35947 0.36067 0.36433 0.37271 Eigenvalues --- 0.37696 0.38676 0.40913 0.41507 0.42386 Eigenvalues --- 0.43051 0.44400 0.44432 0.44973 0.45780 Eigenvalues --- 0.46176 0.46327 0.46890 0.47388 0.47718 Eigenvalues --- 0.48488 0.49054 0.49784 0.49858 0.51475 Eigenvalues --- 0.51675 0.52451 0.54318 0.57239 0.62916 Eigenvalues --- 0.65180 0.71716 1.26300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.26013745D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.16888 0.43371 0.44984 -0.08637 0.03394 Iteration 1 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31192 0.00000 0.00000 0.00000 0.00000 3.31192 R2 3.26280 0.00000 0.00000 0.00000 0.00000 3.26280 R3 2.57737 0.00000 0.00000 0.00000 0.00000 2.57737 R4 2.55705 0.00000 0.00000 0.00000 0.00000 2.55705 R5 2.67219 0.00000 0.00000 0.00000 0.00000 2.67219 R6 1.84920 0.00000 0.00000 0.00000 0.00000 1.84920 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55253 0.00000 0.00000 0.00000 0.00000 2.55253 R9 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R10 2.50397 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50556 0.00000 0.00000 0.00000 0.00000 2.50556 R13 2.46827 0.00000 0.00000 0.00000 0.00000 2.46827 R14 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R15 2.20022 0.00000 0.00000 0.00000 0.00000 2.20022 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00000 2.85522 R25 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.70582 0.00000 0.00000 0.00000 0.00000 2.70582 R33 2.65859 0.00000 0.00000 0.00000 0.00000 2.65859 R34 2.65725 0.00000 0.00000 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3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D92 -3.13261 0.00000 0.00000 0.00000 0.00000 -3.13261 D93 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D94 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D95 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D96 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13287 D99 3.13807 0.00000 0.00000 0.00000 0.00000 3.13807 D100 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D101 -3.13026 0.00000 0.00000 0.00000 0.00000 -3.13026 D102 0.01204 0.00000 0.00000 0.00000 0.00000 0.01204 D103 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D104 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D105 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D106 3.13091 0.00000 0.00000 0.00000 0.00000 3.13091 D107 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D112 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D122 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 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=-9.952985D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977139 7.981963 6.709605 2 9 0 -1.990321 10.824539 2.785439 3 9 0 2.388237 9.336761 -0.083542 4 8 0 1.104674 8.427068 4.470542 5 7 0 1.120868 11.247343 5.075474 6 7 0 2.165350 10.973107 5.905280 7 7 0 2.660961 12.731745 4.557662 8 7 0 -0.490517 7.369509 6.505388 9 7 0 3.756869 4.161936 12.007807 10 6 0 3.056698 11.888200 5.553367 11 6 0 1.439203 12.295042 4.284593 12 6 0 -0.095107 10.449747 5.109825 13 6 0 -0.041661 9.199774 4.173207 14 6 0 -1.346435 8.339692 4.380556 15 6 0 -1.371795 7.107061 3.452703 16 6 0 -1.471199 7.890544 5.817767 17 6 0 -2.190336 7.270820 8.072086 18 6 0 -0.870218 7.017291 7.791423 19 6 0 2.973788 4.647131 11.295780 20 6 0 0.117856 6.414530 8.703636 21 6 0 -0.127930 6.321544 10.085742 22 6 0 0.801152 5.741333 10.937793 23 6 0 2.010399 5.243546 10.420341 24 6 0 2.271071 5.336952 9.042660 25 6 0 1.332228 5.916582 8.199028 26 6 0 0.080623 9.646670 2.713008 27 6 0 1.194125 9.282332 1.947378 28 6 0 1.298451 9.705877 0.628555 29 6 0 0.330523 10.490569 0.015391 30 6 0 -0.784907 10.861634 0.765539 31 6 0 -0.886609 10.438147 2.083509 32 1 0 4.022350 11.953335 6.036233 33 1 0 0.761858 12.702468 3.547903 34 1 0 0.928677 7.982757 5.324462 35 1 0 -2.204514 8.973479 4.145140 36 1 0 -2.740909 7.066416 8.978205 37 1 0 -1.045549 6.719314 10.504885 38 1 0 0.601172 5.678040 12.001573 39 1 0 3.202635 4.953529 8.641264 40 1 0 1.532048 5.980069 7.136207 41 1 0 1.970760 8.670429 2.386105 42 1 0 0.447833 10.800472 -1.016467 43 1 0 -1.574059 11.472603 0.342488 44 1 0 -0.935099 11.090075 4.839080 45 1 0 -0.223414 10.126049 6.142840 46 1 0 -0.492803 6.482282 3.625653 47 1 0 -2.267172 6.509692 3.642680 48 1 0 -1.382079 7.413014 2.404169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945010 0.000000 3 F 8.761826 5.442087 0.000000 4 O 4.676828 4.262209 4.818169 0.000000 5 N 5.488784 3.886196 5.645528 2.884468 0.000000 6 N 6.003255 5.198565 6.212350 3.108990 1.361883 7 N 7.679809 5.330350 5.756828 4.578194 2.200787 8 N 2.569065 5.293832 7.454616 2.793504 4.436080 9 N 9.381387 12.746471 13.223187 9.057365 10.257131 10 C 7.280300 5.853649 6.223457 4.118536 2.094402 11 C 6.632301 4.021378 5.360289 3.886863 1.350742 12 C 4.117689 3.022429 5.863173 2.437085 1.454625 13 C 4.066130 2.891892 4.903375 1.414060 2.521526 14 C 2.865595 3.022160 5.905091 2.454316 3.876200 15 C 3.734969 3.827199 5.622671 2.985182 5.097910 16 C 1.752594 4.251214 7.198072 2.956011 4.305567 17 C 1.726598 6.373191 9.578399 5.016486 5.979674 18 C 2.557350 6.388242 8.832471 4.112897 5.406861 19 C 8.219954 11.628785 12.321706 8.022804 9.256798 20 C 4.001500 7.675782 9.534598 4.789907 6.125820 21 C 4.719459 8.777237 10.901237 6.122338 7.136230 22 C 6.097006 10.004607 11.701100 7.009325 8.048922 23 C 6.792940 10.268640 11.279571 6.808470 8.087302 24 C 6.323207 9.350181 9.964926 5.640351 7.210704 25 C 5.005480 8.027099 9.022956 4.500659 6.182093 26 C 5.300373 2.383576 3.638931 2.371715 3.037352 27 C 6.462911 3.636131 2.356587 2.665677 3.694810 28 C 7.630971 4.088958 1.353131 4.053857 4.709855 29 C 7.876943 3.629190 2.361197 4.970484 5.177044 30 C 6.959189 2.352530 3.621467 4.819198 4.728243 31 C 5.639496 1.363886 4.078453 3.702374 3.692779 32 H 8.075771 6.927774 6.853351 4.837228 3.136890 33 H 6.801443 3.417961 5.211572 4.387234 2.140035 34 H 4.144155 4.800303 5.762824 0.978553 3.279703 35 H 2.855965 2.306748 6.253566 3.369744 4.134506 36 H 2.457758 7.282665 10.657291 6.079384 6.901071 37 H 4.441787 8.794050 11.434890 6.629720 7.394249 38 H 6.790972 10.869195 12.752640 8.032876 8.902700 39 H 7.147890 9.783978 9.797867 5.819093 7.527331 40 H 4.952003 7.403050 8.007822 3.643656 5.670967 41 H 6.606690 4.526568 2.591802 2.270288 3.820407 42 H 8.908795 4.516599 2.603454 6.014296 6.145276 43 H 7.395497 2.561498 4.521407 5.787203 5.451103 44 H 4.162830 2.324101 6.192809 3.374626 2.075479 45 H 3.535722 3.857718 6.797906 2.728907 2.050284 46 H 4.234587 4.669444 5.496050 2.654800 5.235620 47 H 3.475293 4.407880 6.599233 3.966236 5.998087 48 H 4.626521 3.486233 4.909663 3.388531 5.301196 6 7 8 9 10 6 N 0.000000 7 N 2.270355 0.000000 8 N 4.516599 6.517593 0.000000 9 N 9.282555 11.408212 7.655418 0.000000 10 C 1.325044 1.363673 5.823027 10.091838 0.000000 11 C 2.213916 1.325884 5.737301 11.452817 2.095614 12 C 2.452818 3.620540 3.404674 10.097348 3.492814 13 C 3.318987 4.463943 2.998401 10.059304 4.328083 14 C 4.646750 5.948169 2.487722 10.083269 5.775376 15 C 5.785571 7.008646 3.188168 10.400325 6.847162 16 C 4.768054 6.488439 1.306154 8.919182 6.045909 17 C 6.113426 8.106045 2.313800 7.779737 7.429369 18 C 5.331105 7.455294 1.386404 6.880471 6.644947 19 C 8.350391 10.529058 6.508502 1.164308 9.242037 20 C 5.727447 7.972683 2.472730 5.406861 6.965777 21 C 6.661264 8.912253 3.748151 4.842510 7.853149 22 C 7.386384 9.645248 4.895465 3.517910 8.477234 23 C 7.296414 9.532437 5.108929 2.596168 8.302626 24 C 6.451400 8.657377 4.265607 3.518573 7.463995 25 C 5.614607 7.840377 2.881287 4.844013 6.755260 26 C 4.036845 4.424769 4.460247 11.401332 4.684988 27 C 4.412141 4.567674 5.222295 11.575765 4.823161 28 C 5.495562 5.142975 6.572380 12.894435 5.666369 29 C 6.187909 5.575486 7.248116 13.986046 6.328869 30 C 5.927341 5.454495 6.725137 13.852880 6.223750 31 C 4.920017 4.895639 5.396892 12.627130 5.449059 32 H 2.103912 2.155336 6.449614 9.820187 1.081612 33 H 3.243101 2.151061 6.225400 12.388735 3.154554 34 H 3.287689 5.112893 1.945449 8.201491 4.453465 35 H 5.117842 6.161784 3.328855 10.977730 6.177301 36 H 6.984016 8.989847 3.357224 7.735348 8.281990 37 H 7.039957 9.233472 4.089840 5.644659 8.250052 38 H 8.224912 10.459889 5.853281 3.501005 9.283052 39 H 6.693048 8.801697 4.902887 3.502486 7.592501 40 H 5.181378 7.314948 2.533623 5.655786 6.303646 41 H 4.210081 4.656858 4.971797 10.774686 4.643798 42 H 7.133740 6.300688 8.320476 14.988382 7.152066 43 H 6.721407 6.106433 7.482698 14.762937 6.983544 44 H 3.280738 3.963070 4.100835 11.018363 4.132996 45 H 2.545611 4.197864 2.793080 9.263430 3.769853 46 H 5.694732 7.061915 3.013312 9.680094 6.748258 47 H 6.684959 7.989845 3.477195 10.572435 7.805297 48 H 6.125053 7.019444 4.197234 11.366977 7.046096 11 12 13 14 15 11 C 0.000000 12 C 2.537761 0.000000 13 C 3.433081 1.562863 0.000000 14 C 4.838779 2.559294 1.576443 0.000000 15 C 5.958934 3.943290 2.582215 1.543028 0.000000 16 C 5.497333 2.990707 2.542094 1.510919 2.493443 17 C 7.263709 4.823956 4.851694 3.934724 4.694202 18 C 6.744326 4.424196 4.305952 3.689111 4.368539 19 C 10.488194 9.019672 8.974994 8.950958 9.297807 20 C 7.473574 5.407753 5.320509 4.953727 5.501905 21 C 8.473011 6.465515 6.576452 6.173073 6.794222 22 C 9.360730 7.545703 7.644002 7.372988 7.912868 23 C 9.364681 7.729117 7.673941 7.571886 7.966173 24 C 8.470314 6.870710 6.631869 6.621028 6.902998 25 C 7.484584 5.668336 5.373467 5.256180 5.590759 26 C 3.365931 2.533880 1.531944 2.554487 3.017661 27 C 3.820872 3.609162 2.547214 3.641892 3.685343 28 C 4.482209 4.751540 3.823166 4.789509 4.675453 29 C 4.765646 5.112347 4.369452 5.147147 5.114794 30 C 4.402848 4.417952 3.863470 4.443406 4.654256 31 C 3.701653 3.128131 2.571837 3.145056 3.634037 32 H 3.139690 4.480229 5.250632 6.680084 7.697908 33 H 1.080512 2.872062 3.647672 4.916505 5.989166 34 H 4.465172 2.679597 1.935994 2.488874 3.092328 35 H 4.932434 2.749469 2.174841 1.092431 2.157871 36 H 8.175687 5.780273 5.909751 4.970328 5.692741 37 H 8.715203 6.627680 6.873909 6.342205 7.070365 38 H 10.199940 8.411312 8.608086 8.304063 8.889200 39 H 8.717115 7.318099 6.965600 7.093220 7.244604 40 H 6.929589 5.170287 4.649992 4.631101 4.823963 41 H 4.126091 3.853885 2.742951 3.884715 3.841149 42 H 5.596231 6.160297 5.452941 6.196991 6.076661 43 H 5.029547 5.095197 4.710457 5.115949 5.363981 44 H 2.719690 1.090372 2.194278 2.818519 4.239946 45 H 3.304831 1.090120 2.184141 2.749161 4.203558 46 H 6.160765 4.254610 2.808577 2.179114 1.092194 47 H 6.900691 4.732273 3.531416 2.177411 1.092996 48 H 5.943889 4.265984 2.849338 2.183142 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446052 0.000000 18 C 2.240327 1.373231 0.000000 19 C 7.764423 6.629036 5.716166 0.000000 20 C 3.609979 2.541621 1.473684 4.242553 0.000000 21 C 4.741492 3.034709 2.509773 3.726728 1.406867 22 C 5.999779 4.415949 3.784335 2.458817 2.431367 23 C 6.349158 5.222099 4.284313 1.431860 2.810694 24 C 5.561057 4.958429 3.775822 2.458905 2.431553 25 C 4.174462 3.776048 2.495690 3.727747 1.406159 26 C 3.889944 6.286624 5.797243 10.345519 6.807036 27 C 4.901116 7.280990 6.598847 10.585126 7.418198 28 C 6.155836 8.573640 7.952251 11.924233 8.799642 29 C 6.608623 9.035035 8.600704 12.976124 9.599214 30 C 5.901134 8.261647 8.009325 12.791943 9.143582 31 C 4.558148 6.898893 6.654532 11.545755 7.811819 32 H 6.836159 8.041649 7.168154 9.063273 7.282751 33 H 5.770046 7.660711 7.279586 11.393449 8.156867 34 H 2.451787 4.217172 3.202194 7.139014 3.812556 35 H 2.123248 4.280205 4.347689 9.831772 5.720271 36 H 3.504242 1.079797 2.215931 6.624338 2.944975 37 H 4.849952 2.744669 2.735400 4.590701 2.165850 38 H 6.886897 5.076449 4.656602 2.681460 3.413561 39 H 6.200236 5.897283 4.644295 2.681922 3.413836 40 H 3.795747 4.049451 2.697409 4.599715 2.155348 41 H 4.922562 7.183594 6.326253 9.827273 6.959420 42 H 7.671840 10.100505 9.676190 13.994123 10.668916 43 H 6.543730 8.819380 8.708147 13.683734 9.917432 44 H 3.388544 5.158940 5.030716 9.923704 6.156641 45 H 2.580721 3.967759 3.577787 8.172725 4.522114 46 H 2.783132 4.824332 4.216908 8.614864 5.115018 47 H 2.696540 4.494982 4.406950 9.460800 5.595596 48 H 3.447989 5.727023 5.425965 10.280293 6.552103 21 22 23 24 25 21 C 0.000000 22 C 1.387742 0.000000 23 C 2.417951 1.406352 0.000000 24 C 2.795111 2.432224 1.405233 0.000000 25 C 2.419865 2.795279 2.418083 1.388925 0.000000 26 C 8.090560 9.133340 9.083750 7.964686 6.751035 27 C 8.760541 9.670608 9.421741 8.189558 7.101441 28 C 10.145278 11.056459 10.784170 9.530511 8.465929 29 C 10.908846 11.919546 11.773539 10.574359 9.428503 30 C 10.387985 11.498165 11.514853 10.410180 9.175650 31 C 9.030933 10.164002 10.241059 9.188194 7.922585 32 H 8.083342 8.543440 8.263753 7.475433 6.953906 33 H 9.178848 10.152311 10.218844 9.312406 8.246607 34 H 5.152266 6.045637 5.885693 4.756817 3.563013 35 H 6.829035 8.100674 8.429474 7.565771 6.187663 36 H 2.934132 4.259346 5.289380 5.302371 4.303450 37 H 1.084402 2.134049 3.394681 3.879304 3.408106 38 H 2.148509 1.084263 2.162175 3.414685 3.879522 39 H 3.879516 3.414938 2.161169 1.084409 2.149760 40 H 3.401748 3.878563 3.399532 2.143435 1.083303 41 H 8.319025 9.114765 8.734646 7.450636 6.463859 42 H 11.985465 12.985532 12.810996 11.591388 10.467086 43 H 11.115561 12.278011 12.377908 11.319197 10.051919 44 H 7.135676 8.295656 8.602809 7.813324 6.572294 45 H 5.479951 6.577769 6.864821 6.129181 4.936349 46 H 6.472382 7.462621 7.346310 6.188275 4.956462 47 H 6.791525 7.951331 8.114027 7.150577 5.836760 48 H 7.859438 8.965698 8.970759 7.856532 6.571694 26 27 28 29 30 26 C 0.000000 27 C 1.399578 0.000000 28 C 2.414861 1.389089 0.000000 29 C 2.837561 2.436846 1.388740 0.000000 30 C 2.453144 2.794191 2.386403 1.394487 0.000000 31 C 1.399373 2.384092 2.725362 2.400265 1.388067 32 H 5.648162 5.643744 6.458612 7.212476 7.216768 33 H 3.240221 3.800772 4.217829 4.190130 3.677322 34 H 3.210528 3.628230 5.015716 5.901961 5.657568 35 H 2.779576 4.059101 5.017324 5.077677 4.123362 36 H 7.339717 8.356273 9.643642 10.074252 9.256214 37 H 8.399466 9.209568 10.580916 11.231448 10.586861 38 H 10.114269 10.697166 12.085330 12.919065 12.451479 39 H 8.180266 8.220752 9.508639 10.644882 10.622299 40 H 5.925815 6.159796 7.502383 8.514358 8.353644 41 H 2.152331 1.081697 2.147820 3.409336 3.875734 42 H 3.921108 3.412635 2.151230 1.083759 2.167702 43 H 3.419264 3.877602 3.384446 2.167675 1.083982 44 H 2.763204 4.020383 4.963192 5.022866 4.082706 45 H 3.476491 4.508123 5.735848 6.163225 5.456347 46 H 3.342916 3.674590 4.752131 5.456942 5.238730 47 H 4.027041 4.747858 5.658110 5.979349 5.423508 48 H 2.687768 3.215561 3.949084 4.255656 3.864544 31 32 33 34 35 31 C 0.000000 32 H 6.482106 0.000000 33 H 3.160544 4.169388 0.000000 34 H 4.452861 5.083593 5.045756 0.000000 35 H 2.851745 7.157486 4.802229 3.491305 0.000000 36 H 7.895811 8.847533 8.574534 5.258838 5.223325 37 H 9.207310 8.546779 9.352243 5.686004 6.846227 38 H 11.101356 9.309622 10.992404 7.071265 8.969689 39 H 9.476661 7.513681 9.588836 5.034708 8.100148 40 H 7.159198 6.564408 7.658966 2.767172 5.645253 41 H 3.373566 5.320708 4.366756 3.192612 4.540810 42 H 3.394388 7.990422 4.954763 6.955437 6.083998 43 H 2.138654 7.998101 4.152560 6.577444 4.593827 44 H 2.832055 5.172494 2.673315 3.655774 2.563776 45 H 4.124972 4.623510 3.787135 2.567247 3.040391 46 H 4.264054 7.491990 6.345937 2.675440 3.066901 47 H 4.446315 8.655658 6.894524 3.900226 2.515281 48 H 3.082165 7.938151 5.820902 3.767268 2.478393 36 37 38 39 40 36 H 0.000000 37 H 2.307699 0.000000 38 H 4.715702 2.456831 0.000000 39 H 6.316924 4.963684 4.310940 0.000000 40 H 4.778207 4.305634 4.962815 2.471809 0.000000 41 H 8.260052 8.878039 10.163040 7.379694 5.476676 42 H 11.135741 12.313716 13.990432 11.620992 9.532991 43 H 9.764815 11.231535 13.200107 11.583816 9.272025 44 H 6.048399 7.156612 9.107774 8.320736 6.121745 45 H 4.872210 5.595462 7.401992 6.688416 4.610594 46 H 5.834809 6.905473 8.485259 6.414803 4.083654 47 H 5.385368 6.973247 8.876381 7.571412 5.188382 48 H 6.721941 8.137326 9.952566 8.122193 5.739133 41 42 43 44 45 41 H 0.000000 42 H 4.293470 0.000000 43 H 4.959263 2.527166 0.000000 44 H 4.507305 6.023604 4.557843 0.000000 45 H 4.587623 7.222264 6.105860 1.770771 0.000000 46 H 3.520455 6.409433 6.070550 4.785372 4.436872 47 H 4.920145 6.891276 6.000179 4.917896 4.848276 48 H 3.580914 5.150165 4.557153 4.432760 4.762428 46 47 48 46 H 0.000000 47 H 1.774662 0.000000 48 H 1.774569 1.770110 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268811 0.0712151 0.0648096 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0315558816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.chk" B after Tr= 0.000004 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 2382 843. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 4.84D-15 for 3667 731. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399389 A.U. after 3 cycles NFock= 3 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 0.000000140 0.000002245 0.000001517 2 9 0.000000416 0.000002122 0.000001465 3 9 -0.000002047 -0.000000653 -0.000000831 4 8 -0.000000509 -0.000000422 -0.000000426 5 7 0.000001706 -0.000000544 -0.000000002 6 7 0.000002133 -0.000001481 -0.000000361 7 7 0.000002593 -0.000001751 -0.000000338 8 7 -0.000000289 0.000000417 0.000000331 9 7 -0.000000107 -0.000003533 -0.000002291 10 6 0.000002518 -0.000001845 -0.000000936 11 6 0.000002422 -0.000000440 0.000000040 12 6 0.000001189 0.000000308 0.000000501 13 6 -0.000000117 0.000000444 0.000000304 14 6 -0.000000615 0.000001396 0.000000727 15 6 -0.000001989 0.000001576 0.000000590 16 6 -0.000000291 0.000001269 0.000000776 17 6 0.000000368 0.000001456 0.000000983 18 6 -0.000000050 0.000000521 0.000000296 19 6 -0.000000113 -0.000002831 -0.000001870 20 6 -0.000000012 -0.000000338 -0.000000226 21 6 0.000000574 -0.000000373 -0.000000160 22 6 0.000000553 -0.000001187 -0.000000671 23 6 -0.000000040 -0.000002015 -0.000001283 24 6 -0.000000658 -0.000001976 -0.000001391 25 6 -0.000000657 -0.000001143 -0.000000862 26 6 -0.000000513 0.000000628 0.000000319 27 6 -0.000001045 -0.000000109 -0.000000323 28 6 -0.000001415 0.000000057 -0.000000320 29 6 -0.000001152 0.000000840 0.000000336 30 6 -0.000000464 0.000001528 0.000000897 31 6 -0.000000213 0.000001470 0.000000814 32 1 0.000002758 -0.000002825 -0.000001224 33 1 0.000002144 -0.000000035 0.000000441 34 1 -0.000000503 -0.000000420 -0.000000340 35 1 -0.000000311 0.000002103 0.000001260 36 1 0.000000601 0.000001729 0.000001205 37 1 0.000001060 0.000000237 0.000000377 38 1 0.000001003 -0.000001209 -0.000000555 39 1 -0.000001115 -0.000002608 -0.000001912 40 1 -0.000001078 -0.000001144 -0.000000957 41 1 -0.000001336 -0.000000739 -0.000000744 42 1 -0.000001393 0.000000914 0.000000306 43 1 -0.000000246 0.000002190 0.000001363 44 1 0.000001576 0.000001057 0.000000977 45 1 0.000001503 0.000000294 0.000000563 46 1 -0.000002359 0.000000887 0.000000084 47 1 -0.000002357 0.000002186 0.000000925 48 1 -0.000002264 0.000001744 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003533 RMS 0.000001269 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 0.000000161 RMS 0.000000026 Search for a local minimum. Step number 29 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 26 29 Trust test= 0.00D+00 RLast= 8.24D-06 DXMaxT set to 5.30D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00125 0.00222 0.00233 0.00439 0.00457 Eigenvalues --- 0.00752 0.00861 0.00990 0.01468 0.01573 Eigenvalues --- 0.01761 0.01855 0.01917 0.02024 0.02039 Eigenvalues --- 0.02081 0.02100 0.02106 0.02133 0.02145 Eigenvalues --- 0.02155 0.02163 0.02174 0.02188 0.02193 Eigenvalues --- 0.02216 0.02224 0.02244 0.02294 0.02384 Eigenvalues --- 0.02429 0.02631 0.03173 0.04429 0.04651 Eigenvalues --- 0.04924 0.05115 0.05314 0.05496 0.05543 Eigenvalues --- 0.05787 0.05998 0.06613 0.06904 0.07161 Eigenvalues --- 0.07637 0.08130 0.08392 0.09664 0.12228 Eigenvalues --- 0.14295 0.14783 0.15842 0.15930 0.15961 Eigenvalues --- 0.15986 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16031 0.16226 0.16358 0.17340 0.17990 Eigenvalues --- 0.19118 0.20162 0.20617 0.21828 0.21966 Eigenvalues --- 0.22459 0.22914 0.22994 0.23411 0.23718 Eigenvalues --- 0.24118 0.24450 0.24776 0.24892 0.24908 Eigenvalues --- 0.25021 0.25184 0.25661 0.25759 0.26709 Eigenvalues --- 0.27361 0.28095 0.28534 0.29351 0.30444 Eigenvalues --- 0.32265 0.33499 0.34162 0.34268 0.34410 Eigenvalues --- 0.34578 0.34901 0.34966 0.35293 0.35339 Eigenvalues --- 0.35384 0.35401 0.35440 0.35479 0.35564 Eigenvalues --- 0.35716 0.35937 0.36055 0.36346 0.37208 Eigenvalues --- 0.37847 0.38322 0.40701 0.41515 0.42513 Eigenvalues --- 0.42972 0.43193 0.44111 0.44909 0.45354 Eigenvalues --- 0.46018 0.46249 0.46866 0.47221 0.47413 Eigenvalues --- 0.48428 0.48660 0.49237 0.49878 0.51346 Eigenvalues --- 0.51724 0.52413 0.54260 0.57138 0.62650 Eigenvalues --- 0.65200 1.24473 1.43726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.96622483D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.35610 0.07268 0.24699 0.34468 -0.02046 Iteration 1 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31192 0.00000 0.00000 0.00000 0.00000 3.31192 R2 3.26280 0.00000 0.00000 0.00000 0.00000 3.26280 R3 2.57737 0.00000 0.00000 0.00000 0.00000 2.57737 R4 2.55705 0.00000 0.00000 0.00000 0.00000 2.55705 R5 2.67219 0.00000 0.00000 0.00000 0.00000 2.67219 R6 1.84920 0.00000 0.00000 0.00000 0.00000 1.84920 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55253 0.00000 0.00000 0.00000 0.00000 2.55253 R9 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R10 2.50397 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50556 0.00000 0.00000 0.00000 0.00000 2.50556 R13 2.46827 0.00000 0.00000 0.00000 0.00000 2.46827 R14 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R15 2.20022 0.00000 0.00000 0.00000 0.00000 2.20022 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00000 2.85522 R25 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.70582 0.00000 0.00000 0.00000 0.00000 2.70582 R33 2.65859 0.00000 0.00000 0.00000 0.00000 2.65859 R34 2.65725 0.00000 0.00000 0.00000 0.00000 2.65725 R35 2.62245 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62469 0.00000 0.00000 0.00000 0.00000 2.62469 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62500 0.00000 0.00000 0.00000 0.00000 2.62500 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62434 0.00000 0.00000 0.00000 0.00000 2.62434 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55930 0.00000 0.00000 0.00000 0.00000 1.55930 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A5 2.26028 0.00000 0.00000 0.00000 0.00000 2.26028 A6 1.78751 0.00000 0.00000 0.00000 0.00000 1.78751 A7 1.78651 0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96497 0.00000 0.00000 0.00000 0.00000 1.96497 A9 2.01076 0.00000 0.00000 0.00000 0.00000 2.01076 A10 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A11 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A12 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97774 0.00000 0.00000 0.00000 0.00000 1.97774 A16 1.89243 0.00000 0.00000 0.00000 0.00000 1.89243 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A19 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A20 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A21 1.91639 0.00000 0.00000 0.00000 0.00000 1.91639 A22 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0.00000 0.00000 2.12042 A80 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A81 2.08066 0.00000 0.00000 0.00000 0.00000 2.08066 A82 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D2 3.11447 0.00000 0.00000 0.00000 0.00000 3.11447 D3 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D4 -3.11481 0.00000 0.00000 0.00000 0.00000 -3.11481 D5 1.27505 0.00000 0.00000 0.00000 0.00000 1.27505 D6 -0.82542 0.00000 0.00000 0.00000 0.00000 -0.82542 D7 -2.92509 0.00000 0.00000 0.00000 0.00000 -2.92510 D8 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D9 3.12525 0.00000 0.00000 0.00000 0.00000 3.12525 D10 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D11 -3.13163 0.00000 0.00000 0.00000 0.00000 -3.13163 D12 -3.12407 0.00000 0.00000 0.00000 0.00000 -3.12407 D13 0.02822 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10700 0.00000 0.00000 0.00000 0.00000 3.10700 D72 -0.02137 0.00000 0.00000 0.00000 0.00000 -0.02137 D73 2.88837 0.00000 0.00000 0.00000 0.00000 2.88837 D74 -0.25513 0.00000 0.00000 0.00000 0.00000 -0.25513 D75 -0.26713 0.00000 0.00000 0.00000 0.00000 -0.26713 D76 2.87256 0.00000 0.00000 0.00000 0.00000 2.87256 D77 3.13083 0.00000 0.00000 0.00000 0.00000 3.13083 D78 -0.02791 0.00000 0.00000 0.00000 0.00000 -0.02791 D79 -0.00889 0.00000 0.00000 0.00000 0.00000 -0.00889 D80 3.11556 0.00000 0.00000 0.00000 0.00000 3.11556 D81 -3.13380 0.00000 0.00000 0.00000 0.00000 -3.13380 D82 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D83 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D84 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D85 0.00585 0.00000 0.00000 0.00000 0.00000 0.00585 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11882 0.00000 0.00000 0.00000 0.00000 -3.11882 D88 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D89 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D92 -3.13261 0.00000 0.00000 0.00000 0.00000 -3.13261 D93 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D94 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D95 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D96 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13287 D99 3.13807 0.00000 0.00000 0.00000 0.00000 3.13807 D100 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D101 -3.13026 0.00000 0.00000 0.00000 0.00000 -3.13026 D102 0.01204 0.00000 0.00000 0.00000 0.00000 0.01204 D103 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D104 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D105 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D106 3.13091 0.00000 0.00000 0.00000 0.00000 3.13091 D107 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D112 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D122 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.266457D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977139 7.981963 6.709605 2 9 0 -1.990321 10.824539 2.785440 3 9 0 2.388237 9.336760 -0.083542 4 8 0 1.104674 8.427068 4.470541 5 7 0 1.120868 11.247343 5.075473 6 7 0 2.165351 10.973107 5.905277 7 7 0 2.660959 12.731747 4.557661 8 7 0 -0.490516 7.369509 6.505388 9 7 0 3.756868 4.161935 12.007808 10 6 0 3.056699 11.888201 5.553364 11 6 0 1.439201 12.295044 4.284593 12 6 0 -0.095106 10.449746 5.109826 13 6 0 -0.041660 9.199774 4.173207 14 6 0 -1.346435 8.339692 4.380557 15 6 0 -1.371795 7.107061 3.452703 16 6 0 -1.471199 7.890544 5.817767 17 6 0 -2.190337 7.270820 8.072087 18 6 0 -0.870218 7.017291 7.791423 19 6 0 2.973788 4.647131 11.295780 20 6 0 0.117856 6.414530 8.703636 21 6 0 -0.127930 6.321543 10.085743 22 6 0 0.801151 5.741332 10.937793 23 6 0 2.010399 5.243546 10.420341 24 6 0 2.271071 5.336953 9.042660 25 6 0 1.332228 5.916583 8.199028 26 6 0 0.080624 9.646669 2.713008 27 6 0 1.194125 9.282331 1.947378 28 6 0 1.298451 9.705876 0.628555 29 6 0 0.330523 10.490569 0.015391 30 6 0 -0.784907 10.861634 0.765539 31 6 0 -0.886609 10.438147 2.083509 32 1 0 4.022351 11.953336 6.036228 33 1 0 0.761854 12.702470 3.547904 34 1 0 0.928677 7.982757 5.324462 35 1 0 -2.204514 8.973479 4.145140 36 1 0 -2.740909 7.066416 8.978204 37 1 0 -1.045551 6.719313 10.504885 38 1 0 0.601171 5.678038 12.001573 39 1 0 3.202635 4.953529 8.641265 40 1 0 1.532048 5.980070 7.136208 41 1 0 1.970760 8.670428 2.386104 42 1 0 0.447832 10.800472 -1.016467 43 1 0 -1.574059 11.472603 0.342489 44 1 0 -0.935099 11.090074 4.839081 45 1 0 -0.223412 10.126048 6.142840 46 1 0 -0.492803 6.482282 3.625653 47 1 0 -2.267172 6.509692 3.642680 48 1 0 -1.382079 7.413014 2.404169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945010 0.000000 3 F 8.761826 5.442087 0.000000 4 O 4.676829 4.262209 4.818169 0.000000 5 N 5.488785 3.886195 5.645528 2.884469 0.000000 6 N 6.003257 5.198564 6.212348 3.108990 1.361883 7 N 7.679809 5.330348 5.756829 4.578196 2.200787 8 N 2.569065 5.293832 7.454616 2.793504 4.436081 9 N 9.381387 12.746472 13.223188 9.057366 10.257133 10 C 7.280302 5.853647 6.223456 4.118537 2.094402 11 C 6.632301 4.021376 5.360291 3.886865 1.350742 12 C 4.117689 3.022429 5.863173 2.437085 1.454625 13 C 4.066130 2.891892 4.903375 1.414060 2.521526 14 C 2.865595 3.022160 5.905091 2.454316 3.876200 15 C 3.734969 3.827199 5.622671 2.985182 5.097910 16 C 1.752594 4.251214 7.198072 2.956011 4.305568 17 C 1.726598 6.373191 9.578399 5.016486 5.979675 18 C 2.557350 6.388242 8.832471 4.112897 5.406862 19 C 8.219954 11.628785 12.321708 8.022805 9.256800 20 C 4.001500 7.675782 9.534598 4.789907 6.125821 21 C 4.719459 8.777237 10.901238 6.122339 7.136232 22 C 6.097006 10.004607 11.701101 7.009325 8.048924 23 C 6.792940 10.268640 11.279572 6.808470 8.087303 24 C 6.323207 9.350181 9.964927 5.640352 7.210705 25 C 5.005480 8.027098 9.022957 4.500659 6.182094 26 C 5.300373 2.383576 3.638931 2.371715 3.037351 27 C 6.462911 3.636131 2.356587 2.665677 3.694810 28 C 7.630971 4.088958 1.353131 4.053857 4.709855 29 C 7.876943 3.629190 2.361197 4.970484 5.177044 30 C 6.959189 2.352530 3.621467 4.819198 4.728242 31 C 5.639496 1.363886 4.078453 3.702374 3.692778 32 H 8.075773 6.927772 6.853349 4.837229 3.136890 33 H 6.801442 3.417959 5.211576 4.387237 2.140035 34 H 4.144155 4.800303 5.762824 0.978553 3.279704 35 H 2.855965 2.306748 6.253566 3.369744 4.134506 36 H 2.457758 7.282665 10.657291 6.079384 6.901072 37 H 4.441787 8.794050 11.434891 6.629721 7.394251 38 H 6.790972 10.869195 12.752641 8.032877 8.902702 39 H 7.147890 9.783978 9.797868 5.819093 7.527332 40 H 4.952003 7.403050 8.007823 3.643655 5.670967 41 H 6.606690 4.526568 2.591802 2.270288 3.820407 42 H 8.908794 4.516599 2.603454 6.014296 6.145275 43 H 7.395497 2.561498 4.521407 5.787203 5.451101 44 H 4.162829 2.324101 6.192810 3.374626 2.075479 45 H 3.535723 3.857718 6.797906 2.728907 2.050284 46 H 4.234587 4.669444 5.496050 2.654799 5.235620 47 H 3.475293 4.407880 6.599233 3.966236 5.998087 48 H 4.626521 3.486234 4.909663 3.388530 5.301196 6 7 8 9 10 6 N 0.000000 7 N 2.270355 0.000000 8 N 4.516601 6.517594 0.000000 9 N 9.282557 11.408216 7.655418 0.000000 10 C 1.325044 1.363673 5.823029 10.091842 0.000000 11 C 2.213916 1.325884 5.737302 11.452819 2.095614 12 C 2.452818 3.620540 3.404674 10.097348 3.492814 13 C 3.318987 4.463943 2.998401 10.059304 4.328083 14 C 4.646750 5.948169 2.487722 10.083269 5.775377 15 C 5.785571 7.008647 3.188169 10.400326 6.847162 16 C 4.768055 6.488439 1.306154 8.919182 6.045910 17 C 6.113429 8.106046 2.313800 7.779737 7.429371 18 C 5.331108 7.455296 1.386404 6.880471 6.644949 19 C 8.350393 10.529062 6.508503 1.164308 9.242041 20 C 5.727449 7.972686 2.472730 5.406861 6.965780 21 C 6.661267 8.912256 3.748151 4.842510 7.853153 22 C 7.386388 9.645251 4.895465 3.517909 8.477238 23 C 7.296416 9.532440 5.108929 2.596168 8.302630 24 C 6.451402 8.657380 4.265607 3.518573 7.463998 25 C 5.614608 7.840380 2.881287 4.844013 6.755262 26 C 4.036843 4.424769 4.460247 11.401332 4.684987 27 C 4.412139 4.567674 5.222295 11.575766 4.823160 28 C 5.495560 5.142975 6.572380 12.894436 5.666367 29 C 6.187907 5.575485 7.248116 13.986047 6.328867 30 C 5.927339 5.454494 6.725137 13.852880 6.223748 31 C 4.920015 4.895637 5.396892 12.627130 5.449057 32 H 2.103912 2.155336 6.449617 9.820192 1.081612 33 H 3.243101 2.151061 6.225400 12.388737 3.154554 34 H 3.287690 5.112895 1.945449 8.201491 4.453467 35 H 5.117842 6.161783 3.328855 10.977731 6.177301 36 H 6.984018 8.989848 3.357224 7.735348 8.281993 37 H 7.039961 9.233475 4.089840 5.644659 8.250056 38 H 8.224916 10.459893 5.853281 3.501005 9.283057 39 H 6.693049 8.801699 4.902887 3.502486 7.592503 40 H 5.181378 7.314950 2.533623 5.655786 6.303647 41 H 4.210080 4.656860 4.971798 10.774686 4.643798 42 H 7.133738 6.300687 8.320476 14.988383 7.152064 43 H 6.721406 6.106430 7.482698 14.762937 6.983541 44 H 3.280739 3.963069 4.100834 11.018362 4.132996 45 H 2.545611 4.197863 2.793080 9.263429 3.769853 46 H 5.694732 7.061917 3.013312 9.680095 6.748258 47 H 6.684959 7.989845 3.477196 10.572435 7.805297 48 H 6.125053 7.019444 4.197234 11.366977 7.046096 11 12 13 14 15 11 C 0.000000 12 C 2.537761 0.000000 13 C 3.433082 1.562863 0.000000 14 C 4.838779 2.559294 1.576443 0.000000 15 C 5.958935 3.943289 2.582214 1.543028 0.000000 16 C 5.497333 2.990707 2.542094 1.510919 2.493443 17 C 7.263710 4.823956 4.851694 3.934724 4.694202 18 C 6.744327 4.424196 4.305952 3.689111 4.368539 19 C 10.488197 9.019672 8.974995 8.950958 9.297807 20 C 7.473576 5.407753 5.320509 4.953727 5.501905 21 C 8.473013 6.465515 6.576453 6.173073 6.794222 22 C 9.360732 7.545704 7.644002 7.372988 7.912868 23 C 9.364683 7.729117 7.673941 7.571886 7.966173 24 C 8.470315 6.870709 6.631869 6.621028 6.902998 25 C 7.484585 5.668336 5.373467 5.256180 5.590759 26 C 3.365932 2.533880 1.531944 2.554487 3.017661 27 C 3.820873 3.609162 2.547214 3.641891 3.685343 28 C 4.482211 4.751540 3.823166 4.789509 4.675453 29 C 4.765646 5.112347 4.369452 5.147147 5.114794 30 C 4.402847 4.417952 3.863470 4.443406 4.654256 31 C 3.701652 3.128131 2.571837 3.145056 3.634037 32 H 3.139690 4.480230 5.250632 6.680085 7.697908 33 H 1.080512 2.872062 3.647673 4.916505 5.989166 34 H 4.465174 2.679597 1.935994 2.488874 3.092328 35 H 4.932433 2.749469 2.174841 1.092431 2.157871 36 H 8.175687 5.780273 5.909751 4.970328 5.692740 37 H 8.715205 6.627680 6.873909 6.342205 7.070365 38 H 10.199943 8.411312 8.608087 8.304063 8.889200 39 H 8.717116 7.318098 6.965600 7.093220 7.244604 40 H 6.929590 5.170286 4.649992 4.631101 4.823964 41 H 4.126094 3.853885 2.742951 3.884715 3.841148 42 H 5.596231 6.160297 5.452941 6.196991 6.076661 43 H 5.029546 5.095197 4.710457 5.115949 5.363981 44 H 2.719689 1.090372 2.194278 2.818518 4.239946 45 H 3.304831 1.090120 2.184141 2.749162 4.203558 46 H 6.160766 4.254609 2.808577 2.179114 1.092194 47 H 6.900691 4.732273 3.531416 2.177411 1.092996 48 H 5.943890 4.265984 2.849338 2.183142 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446052 0.000000 18 C 2.240327 1.373231 0.000000 19 C 7.764423 6.629037 5.716166 0.000000 20 C 3.609979 2.541621 1.473684 4.242553 0.000000 21 C 4.741492 3.034709 2.509773 3.726728 1.406867 22 C 5.999779 4.415949 3.784335 2.458817 2.431367 23 C 6.349158 5.222099 4.284313 1.431860 2.810694 24 C 5.561057 4.958429 3.775822 2.458905 2.431553 25 C 4.174462 3.776048 2.495690 3.727747 1.406159 26 C 3.889944 6.286624 5.797243 10.345519 6.807036 27 C 4.901116 7.280990 6.598847 10.585127 7.418199 28 C 6.155836 8.573640 7.952251 11.924234 8.799642 29 C 6.608623 9.035035 8.600704 12.976124 9.599215 30 C 5.901134 8.261647 8.009325 12.791943 9.143582 31 C 4.558148 6.898893 6.654533 11.545755 7.811819 32 H 6.836161 8.041652 7.168158 9.063278 7.282755 33 H 5.770046 7.660710 7.279586 11.393451 8.156868 34 H 2.451787 4.217172 3.202194 7.139014 3.812556 35 H 2.123248 4.280205 4.347689 9.831773 5.720272 36 H 3.504242 1.079797 2.215931 6.624338 2.944975 37 H 4.849952 2.744668 2.735400 4.590701 2.165850 38 H 6.886897 5.076448 4.656602 2.681459 3.413561 39 H 6.200236 5.897283 4.644295 2.681922 3.413836 40 H 3.795747 4.049451 2.697409 4.599715 2.155348 41 H 4.922562 7.183594 6.326254 9.827274 6.959421 42 H 7.671840 10.100504 9.676190 13.994124 10.668917 43 H 6.543730 8.819380 8.708147 13.683734 9.917432 44 H 3.388543 5.158939 5.030715 9.923703 6.156640 45 H 2.580721 3.967759 3.577787 8.172724 4.522113 46 H 2.783132 4.824332 4.216908 8.614864 5.115018 47 H 2.696540 4.494982 4.406950 9.460800 5.595596 48 H 3.447989 5.727022 5.425965 10.280293 6.552103 21 22 23 24 25 21 C 0.000000 22 C 1.387742 0.000000 23 C 2.417951 1.406352 0.000000 24 C 2.795111 2.432224 1.405233 0.000000 25 C 2.419865 2.795279 2.418083 1.388925 0.000000 26 C 8.090561 9.133340 9.083750 7.964686 6.751036 27 C 8.760541 9.670609 9.421741 8.189558 7.101442 28 C 10.145278 11.056460 10.784171 9.530512 8.465929 29 C 10.908847 11.919547 11.773539 10.574360 9.428504 30 C 10.387985 11.498166 11.514854 10.410180 9.175650 31 C 9.030933 10.164002 10.241060 9.188194 7.922585 32 H 8.083347 8.543445 8.263758 7.475436 6.953909 33 H 9.178849 10.152312 10.218845 9.312407 8.246608 34 H 5.152266 6.045638 5.885694 4.756817 3.563013 35 H 6.829035 8.100675 8.429475 7.565771 6.187663 36 H 2.934132 4.259346 5.289380 5.302371 4.303450 37 H 1.084402 2.134049 3.394681 3.879304 3.408106 38 H 2.148509 1.084263 2.162175 3.414685 3.879522 39 H 3.879516 3.414938 2.161169 1.084409 2.149760 40 H 3.401748 3.878563 3.399532 2.143435 1.083303 41 H 8.319026 9.114766 8.734647 7.450637 6.463859 42 H 11.985465 12.985533 12.810997 11.591389 10.467086 43 H 11.115561 12.278011 12.377908 11.319197 10.051919 44 H 7.135676 8.295655 8.602809 7.813323 6.572293 45 H 5.479951 6.577769 6.864821 6.129180 4.936348 46 H 6.472382 7.462621 7.346310 6.188275 4.956462 47 H 6.791525 7.951331 8.114027 7.150578 5.836761 48 H 7.859438 8.965698 8.970759 7.856532 6.571694 26 27 28 29 30 26 C 0.000000 27 C 1.399578 0.000000 28 C 2.414861 1.389089 0.000000 29 C 2.837561 2.436846 1.388740 0.000000 30 C 2.453144 2.794191 2.386403 1.394487 0.000000 31 C 1.399373 2.384092 2.725362 2.400265 1.388067 32 H 5.648160 5.643742 6.458609 7.212473 7.216765 33 H 3.240222 3.800775 4.217832 4.190132 3.677322 34 H 3.210528 3.628230 5.015716 5.901961 5.657568 35 H 2.779576 4.059100 5.017324 5.077676 4.123362 36 H 7.339717 8.356273 9.643642 10.074251 9.256214 37 H 8.399466 9.209568 10.580917 11.231449 10.586861 38 H 10.114269 10.697166 12.085331 12.919066 12.451479 39 H 8.180266 8.220752 9.508640 10.644883 10.622299 40 H 5.925815 6.159796 7.502383 8.514358 8.353644 41 H 2.152331 1.081697 2.147820 3.409336 3.875734 42 H 3.921108 3.412635 2.151230 1.083759 2.167702 43 H 3.419264 3.877602 3.384445 2.167675 1.083982 44 H 2.763204 4.020383 4.963193 5.022867 4.082706 45 H 3.476491 4.508123 5.735848 6.163226 5.456347 46 H 3.342916 3.674590 4.752131 5.456942 5.238730 47 H 4.027041 4.747858 5.658110 5.979349 5.423508 48 H 2.687768 3.215561 3.949084 4.255656 3.864544 31 32 33 34 35 31 C 0.000000 32 H 6.482104 0.000000 33 H 3.160544 4.169388 0.000000 34 H 4.452861 5.083594 5.045758 0.000000 35 H 2.851744 7.157486 4.802228 3.491305 0.000000 36 H 7.895810 8.847536 8.574533 5.258838 5.223325 37 H 9.207310 8.546784 9.352244 5.686005 6.846227 38 H 11.101356 9.309628 10.992405 7.071266 8.969690 39 H 9.476661 7.513684 9.588838 5.034708 8.100148 40 H 7.159198 6.564409 7.658967 2.767171 5.645253 41 H 3.373566 5.320706 4.366760 3.192612 4.540810 42 H 3.394388 7.990419 4.954765 6.955437 6.083998 43 H 2.138654 7.998098 4.152559 6.577444 4.593827 44 H 2.832055 5.172494 2.673314 3.655773 2.563775 45 H 4.124973 4.623511 3.787135 2.567246 3.040392 46 H 4.264054 7.491990 6.345939 2.675440 3.066901 47 H 4.446316 8.655659 6.894525 3.900225 2.515281 48 H 3.082165 7.938150 5.820903 3.767267 2.478393 36 37 38 39 40 36 H 0.000000 37 H 2.307699 0.000000 38 H 4.715702 2.456831 0.000000 39 H 6.316925 4.963684 4.310940 0.000000 40 H 4.778207 4.305634 4.962815 2.471809 0.000000 41 H 8.260052 8.878040 10.163041 7.379694 5.476676 42 H 11.135740 12.313717 13.990433 11.620992 9.532991 43 H 9.764815 11.231536 13.200108 11.583817 9.272025 44 H 6.048398 7.156612 9.107774 8.320735 6.121744 45 H 4.872210 5.595462 7.401992 6.688414 4.610592 46 H 5.834809 6.905472 8.485259 6.414804 4.083655 47 H 5.385368 6.973246 8.876381 7.571412 5.188383 48 H 6.721941 8.137326 9.952566 8.122193 5.739134 41 42 43 44 45 41 H 0.000000 42 H 4.293470 0.000000 43 H 4.959263 2.527166 0.000000 44 H 4.507305 6.023605 4.557844 0.000000 45 H 4.587623 7.222264 6.105860 1.770771 0.000000 46 H 3.520455 6.409434 6.070550 4.785372 4.436872 47 H 4.920145 6.891276 6.000179 4.917895 4.848276 48 H 3.580914 5.150165 4.557153 4.432760 4.762428 46 47 48 46 H 0.000000 47 H 1.774662 0.000000 48 H 1.774569 1.770110 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268812 0.0712151 0.0648095 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0315016080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3678 140. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 4.47D-15 for 3667 731. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399389 A.U. after 1 cycles NFock= 1 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 0.000000205 0.000002239 0.000001494 2 9 0.000000408 0.000002129 0.000001461 3 9 -0.000002022 -0.000000650 -0.000000842 4 8 -0.000000530 -0.000000415 -0.000000375 5 7 0.000001834 -0.000000501 0.000000042 6 7 0.000001918 -0.000001359 -0.000000429 7 7 0.000002711 -0.000001610 -0.000000485 8 7 -0.000000336 0.000000464 0.000000181 9 7 -0.000000074 -0.000003543 -0.000002278 10 6 0.000002537 -0.000002011 -0.000000735 11 6 0.000002231 -0.000000684 0.000000016 12 6 0.000001246 0.000000399 0.000000493 13 6 -0.000000108 0.000000464 0.000000279 14 6 -0.000000658 0.000001390 0.000000765 15 6 -0.000001989 0.000001570 0.000000591 16 6 -0.000000310 0.000001265 0.000000747 17 6 0.000000286 0.000001469 0.000001000 18 6 -0.000000022 0.000000517 0.000000356 19 6 -0.000000223 -0.000002769 -0.000001958 20 6 -0.000000001 -0.000000353 -0.000000204 21 6 0.000000577 -0.000000368 -0.000000096 22 6 0.000000613 -0.000001199 -0.000000680 23 6 -0.000000018 -0.000002032 -0.000001243 24 6 -0.000000664 -0.000001998 -0.000001343 25 6 -0.000000610 -0.000001177 -0.000000886 26 6 -0.000000477 0.000000621 0.000000285 27 6 -0.000001112 -0.000000083 -0.000000276 28 6 -0.000001411 0.000000030 -0.000000273 29 6 -0.000001139 0.000000850 0.000000306 30 6 -0.000000511 0.000001544 0.000000900 31 6 -0.000000156 0.000001406 0.000000854 32 1 0.000002793 -0.000002799 -0.000001203 33 1 0.000002190 -0.000000028 0.000000434 34 1 -0.000000461 -0.000000407 -0.000000372 35 1 -0.000000292 0.000002072 0.000001274 36 1 0.000000596 0.000001720 0.000001234 37 1 0.000001066 0.000000245 0.000000372 38 1 0.000001003 -0.000001192 -0.000000575 39 1 -0.000001134 -0.000002607 -0.000001919 40 1 -0.000001087 -0.000001150 -0.000000965 41 1 -0.000001347 -0.000000726 -0.000000752 42 1 -0.000001389 0.000000918 0.000000297 43 1 -0.000000251 0.000002192 0.000001358 44 1 0.000001602 0.000001029 0.000000993 45 1 0.000001495 0.000000302 0.000000514 46 1 -0.000002373 0.000000895 0.000000076 47 1 -0.000002341 0.000002196 0.000000920 48 1 -0.000002265 0.000001736 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003543 RMS 0.000001268 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 0.000000236 RMS 0.000000047 Search for a local minimum. Step number 30 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 30 Trust test= 0.00D+00 RLast= 5.20D-06 DXMaxT set to 5.30D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00019 0.00224 0.00338 0.00446 0.00480 Eigenvalues --- 0.00736 0.00891 0.01177 0.01429 0.01534 Eigenvalues --- 0.01707 0.01772 0.01856 0.02011 0.02043 Eigenvalues --- 0.02081 0.02094 0.02114 0.02130 0.02145 Eigenvalues --- 0.02150 0.02164 0.02177 0.02186 0.02190 Eigenvalues --- 0.02213 0.02224 0.02237 0.02299 0.02362 Eigenvalues --- 0.02439 0.02957 0.03605 0.04497 0.04725 Eigenvalues --- 0.04783 0.05098 0.05503 0.05517 0.05621 Eigenvalues --- 0.05904 0.06447 0.06712 0.07093 0.07488 Eigenvalues --- 0.07851 0.08309 0.09273 0.10599 0.12060 Eigenvalues --- 0.14673 0.15478 0.15604 0.15817 0.15944 Eigenvalues --- 0.15957 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16042 0.16133 0.16438 0.16798 0.18491 Eigenvalues --- 0.19025 0.19679 0.20213 0.21303 0.21874 Eigenvalues --- 0.22018 0.22837 0.22976 0.23317 0.23547 Eigenvalues --- 0.23999 0.24165 0.24507 0.24852 0.24912 Eigenvalues --- 0.25007 0.25241 0.25720 0.26318 0.26829 Eigenvalues --- 0.27787 0.28190 0.29344 0.30036 0.31216 Eigenvalues --- 0.32605 0.33418 0.34150 0.34377 0.34533 Eigenvalues --- 0.34565 0.34964 0.35127 0.35321 0.35347 Eigenvalues --- 0.35385 0.35413 0.35475 0.35497 0.35655 Eigenvalues --- 0.35785 0.36043 0.36139 0.36543 0.37619 Eigenvalues --- 0.38150 0.39232 0.40881 0.41650 0.42531 Eigenvalues --- 0.42986 0.43522 0.44744 0.44912 0.45572 Eigenvalues --- 0.46233 0.46670 0.46863 0.47351 0.48183 Eigenvalues --- 0.48625 0.49205 0.49578 0.50200 0.51461 Eigenvalues --- 0.51798 0.52493 0.54506 0.57878 0.63068 Eigenvalues --- 0.65111 1.25019 3.18422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.10264396D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.05771 0.47023 -0.00657 0.12384 0.35478 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31192 0.00000 0.00000 0.00000 0.00000 3.31192 R2 3.26280 0.00000 0.00000 0.00000 0.00000 3.26280 R3 2.57737 0.00000 0.00000 0.00000 0.00000 2.57737 R4 2.55705 0.00000 0.00000 0.00000 0.00000 2.55705 R5 2.67219 0.00000 0.00000 0.00000 0.00000 2.67219 R6 1.84920 0.00000 0.00000 0.00000 0.00000 1.84920 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55253 0.00000 0.00000 0.00000 0.00000 2.55253 R9 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R10 2.50397 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50556 0.00000 0.00000 0.00000 0.00000 2.50556 R13 2.46827 0.00000 0.00000 0.00000 0.00000 2.46827 R14 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R15 2.20022 0.00000 0.00000 0.00000 0.00000 2.20022 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00000 2.85522 R25 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.70582 0.00000 0.00000 0.00000 0.00000 2.70582 R33 2.65859 0.00000 0.00000 0.00000 0.00000 2.65859 R34 2.65725 0.00000 0.00000 0.00000 0.00000 2.65725 R35 2.62245 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62469 0.00000 0.00000 0.00000 0.00000 2.62469 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62500 0.00000 0.00000 0.00000 0.00000 2.62500 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62434 0.00000 0.00000 0.00000 0.00000 2.62434 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55930 0.00000 0.00000 0.00000 0.00000 1.55930 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A5 2.26028 0.00000 0.00000 0.00000 0.00000 2.26028 A6 1.78751 0.00000 0.00000 0.00000 0.00000 1.78751 A7 1.78651 0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96497 0.00000 0.00000 0.00000 0.00000 1.96497 A9 2.01076 0.00000 0.00000 0.00000 0.00000 2.01076 A10 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A11 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A12 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97774 0.00000 0.00000 0.00000 0.00000 1.97774 A16 1.89243 0.00000 0.00000 0.00000 0.00000 1.89243 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A19 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A20 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A21 1.91639 0.00000 0.00000 0.00000 0.00000 1.91639 A22 1.92322 0.00000 0.00000 0.00000 0.00000 1.92322 A23 1.87038 0.00000 0.00000 0.00000 0.00000 1.87038 A24 1.90628 0.00000 0.00000 0.00000 0.00000 1.90628 A25 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A26 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A27 1.95018 0.00000 0.00000 0.00000 0.00000 1.95018 A28 1.93440 0.00000 0.00000 0.00000 0.00000 1.93440 A29 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A30 1.91045 0.00000 0.00000 0.00000 0.00000 1.91045 A31 1.89754 0.00000 0.00000 0.00000 0.00000 1.89754 A32 1.88871 0.00000 0.00000 0.00000 0.00000 1.88871 A33 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A34 1.92362 0.00000 0.00000 0.00000 0.00000 1.92362 A35 1.93224 0.00000 0.00000 0.00000 0.00000 1.93224 A36 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A37 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A38 1.88833 0.00000 0.00000 0.00000 0.00000 1.88833 A39 1.98020 0.00000 0.00000 0.00000 0.00000 1.98020 A40 2.14063 0.00000 0.00000 0.00000 0.00000 2.14063 A41 2.16199 0.00000 0.00000 0.00000 0.00000 2.16199 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10343 0.00000 0.00000 0.00000 0.00000 2.10343 A44 2.24814 0.00000 0.00000 0.00000 0.00000 2.24814 A45 1.98883 0.00000 0.00000 0.00000 0.00000 1.98883 A46 2.08803 0.00000 0.00000 0.00000 0.00000 2.08802 A47 2.20626 0.00000 0.00000 0.00000 0.00000 2.20626 A48 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A49 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A50 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A53 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A54 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A55 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A56 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A59 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A62 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A63 2.11014 0.00000 0.00000 0.00000 0.00000 2.11014 A64 2.08359 0.00000 0.00000 0.00000 0.00000 2.08359 A65 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A66 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A67 2.13957 0.00000 0.00000 0.00000 0.00000 2.13957 A68 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 A69 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A70 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A71 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A72 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A74 2.14020 0.00000 0.00000 0.00000 0.00000 2.14020 A75 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 A76 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A77 2.12077 0.00000 0.00000 0.00000 0.00000 2.12077 A78 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A79 2.12042 0.00000 0.00000 0.00000 0.00000 2.12042 A80 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A81 2.08066 0.00000 0.00000 0.00000 0.00000 2.08066 A82 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D2 3.11447 0.00000 0.00000 0.00000 0.00000 3.11447 D3 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D4 -3.11481 0.00000 0.00000 0.00000 0.00000 -3.11481 D5 1.27505 0.00000 0.00000 0.00000 0.00000 1.27505 D6 -0.82542 0.00000 0.00000 0.00000 0.00000 -0.82542 D7 -2.92510 0.00000 0.00000 0.00000 0.00000 -2.92510 D8 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D9 3.12525 0.00000 0.00000 0.00000 0.00000 3.12525 D10 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D11 -3.13163 0.00000 0.00000 0.00000 0.00000 -3.13163 D12 -3.12407 0.00000 0.00000 0.00000 0.00000 -3.12407 D13 0.02822 0.00000 0.00000 0.00000 0.00000 0.02822 D14 -1.53712 0.00000 0.00000 0.00000 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0.00000 0.00000 3.06894 D34 -1.10353 0.00000 0.00000 0.00000 0.00000 -1.10353 D35 1.01557 0.00000 0.00000 0.00000 0.00000 1.01557 D36 -1.12866 0.00000 0.00000 0.00000 0.00000 -1.12866 D37 0.98205 0.00000 0.00000 0.00000 0.00000 0.98205 D38 3.10115 0.00000 0.00000 0.00000 0.00000 3.10115 D39 -1.06211 0.00000 0.00000 0.00000 0.00000 -1.06211 D40 1.07374 0.00000 0.00000 0.00000 0.00000 1.07374 D41 3.13745 0.00000 0.00000 0.00000 0.00000 3.13745 D42 3.11454 0.00000 0.00000 0.00000 0.00000 3.11453 D43 -1.03280 0.00000 0.00000 0.00000 0.00000 -1.03280 D44 1.03090 0.00000 0.00000 0.00000 0.00000 1.03090 D45 1.00188 0.00000 0.00000 0.00000 0.00000 1.00188 D46 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D47 -1.08175 0.00000 0.00000 0.00000 0.00000 -1.08175 D48 -0.00832 0.00000 0.00000 0.00000 0.00000 -0.00832 D49 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D50 2.07343 0.00000 0.00000 0.00000 0.00000 2.07343 D51 -1.05622 0.00000 0.00000 0.00000 0.00000 -1.05622 D52 -2.10431 0.00000 0.00000 0.00000 0.00000 -2.10431 D53 1.04922 0.00000 0.00000 0.00000 0.00000 1.04922 D54 1.01110 0.00000 0.00000 0.00000 0.00000 1.01110 D55 3.10519 0.00000 0.00000 0.00000 0.00000 3.10519 D56 -1.08948 0.00000 0.00000 0.00000 0.00000 -1.08948 D57 -1.13840 0.00000 0.00000 0.00000 0.00000 -1.13840 D58 0.95568 0.00000 0.00000 0.00000 0.00000 0.95568 D59 3.04421 0.00000 0.00000 0.00000 0.00000 3.04421 D60 3.08493 0.00000 0.00000 0.00000 0.00000 3.08493 D61 -1.10417 0.00000 0.00000 0.00000 0.00000 -1.10417 D62 0.98435 0.00000 0.00000 0.00000 0.00000 0.98435 D63 2.35861 0.00000 0.00000 0.00000 0.00000 2.35861 D64 -0.81405 0.00000 0.00000 0.00000 0.00000 -0.81405 D65 -1.76576 0.00000 0.00000 0.00000 0.00000 -1.76576 D66 1.34476 0.00000 0.00000 0.00000 0.00000 1.34476 D67 0.29960 0.00000 0.00000 0.00000 0.00000 0.29960 D68 -2.87306 0.00000 0.00000 0.00000 0.00000 -2.87306 D69 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D70 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10700 0.00000 0.00000 0.00000 0.00000 3.10700 D72 -0.02137 0.00000 0.00000 0.00000 0.00000 -0.02137 D73 2.88837 0.00000 0.00000 0.00000 0.00000 2.88837 D74 -0.25513 0.00000 0.00000 0.00000 0.00000 -0.25513 D75 -0.26713 0.00000 0.00000 0.00000 0.00000 -0.26713 D76 2.87256 0.00000 0.00000 0.00000 0.00000 2.87256 D77 3.13083 0.00000 0.00000 0.00000 0.00000 3.13083 D78 -0.02791 0.00000 0.00000 0.00000 0.00000 -0.02791 D79 -0.00889 0.00000 0.00000 0.00000 0.00000 -0.00889 D80 3.11556 0.00000 0.00000 0.00000 0.00000 3.11556 D81 -3.13380 0.00000 0.00000 0.00000 0.00000 -3.13380 D82 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D83 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D84 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D85 0.00585 0.00000 0.00000 0.00000 0.00000 0.00585 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11882 0.00000 0.00000 0.00000 0.00000 -3.11882 D88 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D89 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D92 -3.13261 0.00000 0.00000 0.00000 0.00000 -3.13261 D93 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D94 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D95 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D96 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13287 D99 3.13807 0.00000 0.00000 0.00000 0.00000 3.13807 D100 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D101 -3.13026 0.00000 0.00000 0.00000 0.00000 -3.13026 D102 0.01204 0.00000 0.00000 0.00000 0.00000 0.01204 D103 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D104 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D105 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D106 3.13091 0.00000 0.00000 0.00000 0.00000 3.13091 D107 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D112 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D122 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.679220D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7526 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7266 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3639 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3531 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4141 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9786 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3619 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3507 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4546 -DE/DX = 0.0 ! ! R10 R(6,10) 1.325 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3637 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3259 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3062 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3864 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1643 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0805 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5629 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0904 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0901 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5764 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5319 -DE/DX = 0.0 ! ! R23 R(14,15) 1.543 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5109 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0924 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0922 -DE/DX = 0.0 ! ! R27 R(15,47) 1.093 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3732 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0798 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4737 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4319 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4069 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4062 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3877 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0844 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4064 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0843 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4052 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3889 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0833 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3996 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3994 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3891 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0817 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3887 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3945 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0838 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3881 -DE/DX = 0.0 ! ! R51 R(30,43) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3415 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6066 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4023 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0852 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5044 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4171 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3596 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.5846 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2081 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5738 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2165 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.6128 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.952 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.432 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.316 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.4281 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4743 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3175 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5383 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6027 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.801 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.1927 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1648 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2218 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.9162 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5236 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.7369 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8329 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.7728 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4606 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.7212 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2153 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3969 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.2151 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7091 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6095 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6514 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1931 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4573 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.649 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.8727 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6606 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.5177 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8089 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9516 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.635 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4092 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1986 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1152 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6861 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9205 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2191 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8533 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8506 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2192 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9283 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0663 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1516 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7819 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8572 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9171 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2253 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9019 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3809 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.7153 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5967 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.5882 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.8118 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9835 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7757 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2408 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4865 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8891 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6245 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.0568 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4318 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5114 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2221 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4909 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.287 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2131 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.4855 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.3013 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9867 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0185 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0571 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.4461 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3419 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4655 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.0548 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.293 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.5956 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0057 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 179.0636 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.0416 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.4291 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.9959 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.6166 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -88.0704 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 149.0997 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 32.4088 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 90.7778 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -32.052 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -148.7429 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.032 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5908 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0561 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6068 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.0564 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4176 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4412 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8074 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7218 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9796 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.0585 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.9933 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.5914 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.8376 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.2276 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.1877 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.6675 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.2674 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.6827 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.8544 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5209 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.7624 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.4497 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.175 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0665 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.4034 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.7787 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.9798 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.4765 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7926 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.799 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5171 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.5681 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1158 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.9318 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.9141 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4224 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.2257 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.7566 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4201 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7534 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.2644 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.3992 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.1381 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.6419 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.1707 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.0493 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.1657 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.6143 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6634 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.906 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.0181 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2244 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 165.4913 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -14.618 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -15.3052 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 164.5856 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3831 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.5993 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5091 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.5084 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5538 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0513 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3397 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8421 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3353 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8337 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6954 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.803 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8373 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0144 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3373 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4855 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9962 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1982 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1811 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9791 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0006 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5002 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7979 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2971 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.3505 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6896 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0039 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.956 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.4868 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.3879 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8272 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0475 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9553 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0524 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0849 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9074 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9588 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0351 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.049 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9572 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0021 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9664 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9917 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0398 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8257 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0511 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2052 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9181 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977139 7.981963 6.709605 2 9 0 -1.990321 10.824539 2.785440 3 9 0 2.388237 9.336760 -0.083542 4 8 0 1.104674 8.427068 4.470541 5 7 0 1.120868 11.247343 5.075473 6 7 0 2.165351 10.973107 5.905277 7 7 0 2.660959 12.731747 4.557661 8 7 0 -0.490516 7.369509 6.505388 9 7 0 3.756868 4.161935 12.007808 10 6 0 3.056699 11.888201 5.553364 11 6 0 1.439201 12.295044 4.284593 12 6 0 -0.095106 10.449746 5.109826 13 6 0 -0.041660 9.199774 4.173207 14 6 0 -1.346435 8.339692 4.380557 15 6 0 -1.371795 7.107061 3.452703 16 6 0 -1.471199 7.890544 5.817767 17 6 0 -2.190337 7.270820 8.072087 18 6 0 -0.870218 7.017291 7.791423 19 6 0 2.973788 4.647131 11.295780 20 6 0 0.117856 6.414530 8.703636 21 6 0 -0.127930 6.321543 10.085743 22 6 0 0.801151 5.741332 10.937793 23 6 0 2.010399 5.243546 10.420341 24 6 0 2.271071 5.336953 9.042660 25 6 0 1.332228 5.916583 8.199028 26 6 0 0.080624 9.646669 2.713008 27 6 0 1.194125 9.282331 1.947378 28 6 0 1.298451 9.705876 0.628555 29 6 0 0.330523 10.490569 0.015391 30 6 0 -0.784907 10.861634 0.765539 31 6 0 -0.886609 10.438147 2.083509 32 1 0 4.022351 11.953336 6.036228 33 1 0 0.761854 12.702470 3.547904 34 1 0 0.928677 7.982757 5.324462 35 1 0 -2.204514 8.973479 4.145140 36 1 0 -2.740909 7.066416 8.978204 37 1 0 -1.045551 6.719313 10.504885 38 1 0 0.601171 5.678038 12.001573 39 1 0 3.202635 4.953529 8.641265 40 1 0 1.532048 5.980070 7.136208 41 1 0 1.970760 8.670428 2.386104 42 1 0 0.447832 10.800472 -1.016467 43 1 0 -1.574059 11.472603 0.342489 44 1 0 -0.935099 11.090074 4.839081 45 1 0 -0.223412 10.126048 6.142840 46 1 0 -0.492803 6.482282 3.625653 47 1 0 -2.267172 6.509692 3.642680 48 1 0 -1.382079 7.413014 2.404169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945010 0.000000 3 F 8.761826 5.442087 0.000000 4 O 4.676829 4.262209 4.818169 0.000000 5 N 5.488785 3.886195 5.645528 2.884469 0.000000 6 N 6.003257 5.198564 6.212348 3.108990 1.361883 7 N 7.679809 5.330348 5.756829 4.578196 2.200787 8 N 2.569065 5.293832 7.454616 2.793504 4.436081 9 N 9.381387 12.746472 13.223188 9.057366 10.257133 10 C 7.280302 5.853647 6.223456 4.118537 2.094402 11 C 6.632301 4.021376 5.360291 3.886865 1.350742 12 C 4.117689 3.022429 5.863173 2.437085 1.454625 13 C 4.066130 2.891892 4.903375 1.414060 2.521526 14 C 2.865595 3.022160 5.905091 2.454316 3.876200 15 C 3.734969 3.827199 5.622671 2.985182 5.097910 16 C 1.752594 4.251214 7.198072 2.956011 4.305568 17 C 1.726598 6.373191 9.578399 5.016486 5.979675 18 C 2.557350 6.388242 8.832471 4.112897 5.406862 19 C 8.219954 11.628785 12.321708 8.022805 9.256800 20 C 4.001500 7.675782 9.534598 4.789907 6.125821 21 C 4.719459 8.777237 10.901238 6.122339 7.136232 22 C 6.097006 10.004607 11.701101 7.009325 8.048924 23 C 6.792940 10.268640 11.279572 6.808470 8.087303 24 C 6.323207 9.350181 9.964927 5.640352 7.210705 25 C 5.005480 8.027098 9.022957 4.500659 6.182094 26 C 5.300373 2.383576 3.638931 2.371715 3.037351 27 C 6.462911 3.636131 2.356587 2.665677 3.694810 28 C 7.630971 4.088958 1.353131 4.053857 4.709855 29 C 7.876943 3.629190 2.361197 4.970484 5.177044 30 C 6.959189 2.352530 3.621467 4.819198 4.728242 31 C 5.639496 1.363886 4.078453 3.702374 3.692778 32 H 8.075773 6.927772 6.853349 4.837229 3.136890 33 H 6.801442 3.417959 5.211576 4.387237 2.140035 34 H 4.144155 4.800303 5.762824 0.978553 3.279704 35 H 2.855965 2.306748 6.253566 3.369744 4.134506 36 H 2.457758 7.282665 10.657291 6.079384 6.901072 37 H 4.441787 8.794050 11.434891 6.629721 7.394251 38 H 6.790972 10.869195 12.752641 8.032877 8.902702 39 H 7.147890 9.783978 9.797868 5.819093 7.527332 40 H 4.952003 7.403050 8.007823 3.643655 5.670967 41 H 6.606690 4.526568 2.591802 2.270288 3.820407 42 H 8.908794 4.516599 2.603454 6.014296 6.145275 43 H 7.395497 2.561498 4.521407 5.787203 5.451101 44 H 4.162829 2.324101 6.192810 3.374626 2.075479 45 H 3.535723 3.857718 6.797906 2.728907 2.050284 46 H 4.234587 4.669444 5.496050 2.654799 5.235620 47 H 3.475293 4.407880 6.599233 3.966236 5.998087 48 H 4.626521 3.486234 4.909663 3.388530 5.301196 6 7 8 9 10 6 N 0.000000 7 N 2.270355 0.000000 8 N 4.516601 6.517594 0.000000 9 N 9.282557 11.408216 7.655418 0.000000 10 C 1.325044 1.363673 5.823029 10.091842 0.000000 11 C 2.213916 1.325884 5.737302 11.452819 2.095614 12 C 2.452818 3.620540 3.404674 10.097348 3.492814 13 C 3.318987 4.463943 2.998401 10.059304 4.328083 14 C 4.646750 5.948169 2.487722 10.083269 5.775377 15 C 5.785571 7.008647 3.188169 10.400326 6.847162 16 C 4.768055 6.488439 1.306154 8.919182 6.045910 17 C 6.113429 8.106046 2.313800 7.779737 7.429371 18 C 5.331108 7.455296 1.386404 6.880471 6.644949 19 C 8.350393 10.529062 6.508503 1.164308 9.242041 20 C 5.727449 7.972686 2.472730 5.406861 6.965780 21 C 6.661267 8.912256 3.748151 4.842510 7.853153 22 C 7.386388 9.645251 4.895465 3.517909 8.477238 23 C 7.296416 9.532440 5.108929 2.596168 8.302630 24 C 6.451402 8.657380 4.265607 3.518573 7.463998 25 C 5.614608 7.840380 2.881287 4.844013 6.755262 26 C 4.036843 4.424769 4.460247 11.401332 4.684987 27 C 4.412139 4.567674 5.222295 11.575766 4.823160 28 C 5.495560 5.142975 6.572380 12.894436 5.666367 29 C 6.187907 5.575485 7.248116 13.986047 6.328867 30 C 5.927339 5.454494 6.725137 13.852880 6.223748 31 C 4.920015 4.895637 5.396892 12.627130 5.449057 32 H 2.103912 2.155336 6.449617 9.820192 1.081612 33 H 3.243101 2.151061 6.225400 12.388737 3.154554 34 H 3.287690 5.112895 1.945449 8.201491 4.453467 35 H 5.117842 6.161783 3.328855 10.977731 6.177301 36 H 6.984018 8.989848 3.357224 7.735348 8.281993 37 H 7.039961 9.233475 4.089840 5.644659 8.250056 38 H 8.224916 10.459893 5.853281 3.501005 9.283057 39 H 6.693049 8.801699 4.902887 3.502486 7.592503 40 H 5.181378 7.314950 2.533623 5.655786 6.303647 41 H 4.210080 4.656860 4.971798 10.774686 4.643798 42 H 7.133738 6.300687 8.320476 14.988383 7.152064 43 H 6.721406 6.106430 7.482698 14.762937 6.983541 44 H 3.280739 3.963069 4.100834 11.018362 4.132996 45 H 2.545611 4.197863 2.793080 9.263429 3.769853 46 H 5.694732 7.061917 3.013312 9.680095 6.748258 47 H 6.684959 7.989845 3.477196 10.572435 7.805297 48 H 6.125053 7.019444 4.197234 11.366977 7.046096 11 12 13 14 15 11 C 0.000000 12 C 2.537761 0.000000 13 C 3.433082 1.562863 0.000000 14 C 4.838779 2.559294 1.576443 0.000000 15 C 5.958935 3.943289 2.582214 1.543028 0.000000 16 C 5.497333 2.990707 2.542094 1.510919 2.493443 17 C 7.263710 4.823956 4.851694 3.934724 4.694202 18 C 6.744327 4.424196 4.305952 3.689111 4.368539 19 C 10.488197 9.019672 8.974995 8.950958 9.297807 20 C 7.473576 5.407753 5.320509 4.953727 5.501905 21 C 8.473013 6.465515 6.576453 6.173073 6.794222 22 C 9.360732 7.545704 7.644002 7.372988 7.912868 23 C 9.364683 7.729117 7.673941 7.571886 7.966173 24 C 8.470315 6.870709 6.631869 6.621028 6.902998 25 C 7.484585 5.668336 5.373467 5.256180 5.590759 26 C 3.365932 2.533880 1.531944 2.554487 3.017661 27 C 3.820873 3.609162 2.547214 3.641891 3.685343 28 C 4.482211 4.751540 3.823166 4.789509 4.675453 29 C 4.765646 5.112347 4.369452 5.147147 5.114794 30 C 4.402847 4.417952 3.863470 4.443406 4.654256 31 C 3.701652 3.128131 2.571837 3.145056 3.634037 32 H 3.139690 4.480230 5.250632 6.680085 7.697908 33 H 1.080512 2.872062 3.647673 4.916505 5.989166 34 H 4.465174 2.679597 1.935994 2.488874 3.092328 35 H 4.932433 2.749469 2.174841 1.092431 2.157871 36 H 8.175687 5.780273 5.909751 4.970328 5.692740 37 H 8.715205 6.627680 6.873909 6.342205 7.070365 38 H 10.199943 8.411312 8.608087 8.304063 8.889200 39 H 8.717116 7.318098 6.965600 7.093220 7.244604 40 H 6.929590 5.170286 4.649992 4.631101 4.823964 41 H 4.126094 3.853885 2.742951 3.884715 3.841148 42 H 5.596231 6.160297 5.452941 6.196991 6.076661 43 H 5.029546 5.095197 4.710457 5.115949 5.363981 44 H 2.719689 1.090372 2.194278 2.818518 4.239946 45 H 3.304831 1.090120 2.184141 2.749162 4.203558 46 H 6.160766 4.254609 2.808577 2.179114 1.092194 47 H 6.900691 4.732273 3.531416 2.177411 1.092996 48 H 5.943890 4.265984 2.849338 2.183142 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446052 0.000000 18 C 2.240327 1.373231 0.000000 19 C 7.764423 6.629037 5.716166 0.000000 20 C 3.609979 2.541621 1.473684 4.242553 0.000000 21 C 4.741492 3.034709 2.509773 3.726728 1.406867 22 C 5.999779 4.415949 3.784335 2.458817 2.431367 23 C 6.349158 5.222099 4.284313 1.431860 2.810694 24 C 5.561057 4.958429 3.775822 2.458905 2.431553 25 C 4.174462 3.776048 2.495690 3.727747 1.406159 26 C 3.889944 6.286624 5.797243 10.345519 6.807036 27 C 4.901116 7.280990 6.598847 10.585127 7.418199 28 C 6.155836 8.573640 7.952251 11.924234 8.799642 29 C 6.608623 9.035035 8.600704 12.976124 9.599215 30 C 5.901134 8.261647 8.009325 12.791943 9.143582 31 C 4.558148 6.898893 6.654533 11.545755 7.811819 32 H 6.836161 8.041652 7.168158 9.063278 7.282755 33 H 5.770046 7.660710 7.279586 11.393451 8.156868 34 H 2.451787 4.217172 3.202194 7.139014 3.812556 35 H 2.123248 4.280205 4.347689 9.831773 5.720272 36 H 3.504242 1.079797 2.215931 6.624338 2.944975 37 H 4.849952 2.744668 2.735400 4.590701 2.165850 38 H 6.886897 5.076448 4.656602 2.681459 3.413561 39 H 6.200236 5.897283 4.644295 2.681922 3.413836 40 H 3.795747 4.049451 2.697409 4.599715 2.155348 41 H 4.922562 7.183594 6.326254 9.827274 6.959421 42 H 7.671840 10.100504 9.676190 13.994124 10.668917 43 H 6.543730 8.819380 8.708147 13.683734 9.917432 44 H 3.388543 5.158939 5.030715 9.923703 6.156640 45 H 2.580721 3.967759 3.577787 8.172724 4.522113 46 H 2.783132 4.824332 4.216908 8.614864 5.115018 47 H 2.696540 4.494982 4.406950 9.460800 5.595596 48 H 3.447989 5.727022 5.425965 10.280293 6.552103 21 22 23 24 25 21 C 0.000000 22 C 1.387742 0.000000 23 C 2.417951 1.406352 0.000000 24 C 2.795111 2.432224 1.405233 0.000000 25 C 2.419865 2.795279 2.418083 1.388925 0.000000 26 C 8.090561 9.133340 9.083750 7.964686 6.751036 27 C 8.760541 9.670609 9.421741 8.189558 7.101442 28 C 10.145278 11.056460 10.784171 9.530512 8.465929 29 C 10.908847 11.919547 11.773539 10.574360 9.428504 30 C 10.387985 11.498166 11.514854 10.410180 9.175650 31 C 9.030933 10.164002 10.241060 9.188194 7.922585 32 H 8.083347 8.543445 8.263758 7.475436 6.953909 33 H 9.178849 10.152312 10.218845 9.312407 8.246608 34 H 5.152266 6.045638 5.885694 4.756817 3.563013 35 H 6.829035 8.100675 8.429475 7.565771 6.187663 36 H 2.934132 4.259346 5.289380 5.302371 4.303450 37 H 1.084402 2.134049 3.394681 3.879304 3.408106 38 H 2.148509 1.084263 2.162175 3.414685 3.879522 39 H 3.879516 3.414938 2.161169 1.084409 2.149760 40 H 3.401748 3.878563 3.399532 2.143435 1.083303 41 H 8.319026 9.114766 8.734647 7.450637 6.463859 42 H 11.985465 12.985533 12.810997 11.591389 10.467086 43 H 11.115561 12.278011 12.377908 11.319197 10.051919 44 H 7.135676 8.295655 8.602809 7.813323 6.572293 45 H 5.479951 6.577769 6.864821 6.129180 4.936348 46 H 6.472382 7.462621 7.346310 6.188275 4.956462 47 H 6.791525 7.951331 8.114027 7.150578 5.836761 48 H 7.859438 8.965698 8.970759 7.856532 6.571694 26 27 28 29 30 26 C 0.000000 27 C 1.399578 0.000000 28 C 2.414861 1.389089 0.000000 29 C 2.837561 2.436846 1.388740 0.000000 30 C 2.453144 2.794191 2.386403 1.394487 0.000000 31 C 1.399373 2.384092 2.725362 2.400265 1.388067 32 H 5.648160 5.643742 6.458609 7.212473 7.216765 33 H 3.240222 3.800775 4.217832 4.190132 3.677322 34 H 3.210528 3.628230 5.015716 5.901961 5.657568 35 H 2.779576 4.059100 5.017324 5.077676 4.123362 36 H 7.339717 8.356273 9.643642 10.074251 9.256214 37 H 8.399466 9.209568 10.580917 11.231449 10.586861 38 H 10.114269 10.697166 12.085331 12.919066 12.451479 39 H 8.180266 8.220752 9.508640 10.644883 10.622299 40 H 5.925815 6.159796 7.502383 8.514358 8.353644 41 H 2.152331 1.081697 2.147820 3.409336 3.875734 42 H 3.921108 3.412635 2.151230 1.083759 2.167702 43 H 3.419264 3.877602 3.384445 2.167675 1.083982 44 H 2.763204 4.020383 4.963193 5.022867 4.082706 45 H 3.476491 4.508123 5.735848 6.163226 5.456347 46 H 3.342916 3.674590 4.752131 5.456942 5.238730 47 H 4.027041 4.747858 5.658110 5.979349 5.423508 48 H 2.687768 3.215561 3.949084 4.255656 3.864544 31 32 33 34 35 31 C 0.000000 32 H 6.482104 0.000000 33 H 3.160544 4.169388 0.000000 34 H 4.452861 5.083594 5.045758 0.000000 35 H 2.851744 7.157486 4.802228 3.491305 0.000000 36 H 7.895810 8.847536 8.574533 5.258838 5.223325 37 H 9.207310 8.546784 9.352244 5.686005 6.846227 38 H 11.101356 9.309628 10.992405 7.071266 8.969690 39 H 9.476661 7.513684 9.588838 5.034708 8.100148 40 H 7.159198 6.564409 7.658967 2.767171 5.645253 41 H 3.373566 5.320706 4.366760 3.192612 4.540810 42 H 3.394388 7.990419 4.954765 6.955437 6.083998 43 H 2.138654 7.998098 4.152559 6.577444 4.593827 44 H 2.832055 5.172494 2.673314 3.655773 2.563775 45 H 4.124973 4.623511 3.787135 2.567246 3.040392 46 H 4.264054 7.491990 6.345939 2.675440 3.066901 47 H 4.446316 8.655659 6.894525 3.900225 2.515281 48 H 3.082165 7.938150 5.820903 3.767267 2.478393 36 37 38 39 40 36 H 0.000000 37 H 2.307699 0.000000 38 H 4.715702 2.456831 0.000000 39 H 6.316925 4.963684 4.310940 0.000000 40 H 4.778207 4.305634 4.962815 2.471809 0.000000 41 H 8.260052 8.878040 10.163041 7.379694 5.476676 42 H 11.135740 12.313717 13.990433 11.620992 9.532991 43 H 9.764815 11.231536 13.200108 11.583817 9.272025 44 H 6.048398 7.156612 9.107774 8.320735 6.121744 45 H 4.872210 5.595462 7.401992 6.688414 4.610592 46 H 5.834809 6.905472 8.485259 6.414804 4.083655 47 H 5.385368 6.973246 8.876381 7.571412 5.188383 48 H 6.721941 8.137326 9.952566 8.122193 5.739134 41 42 43 44 45 41 H 0.000000 42 H 4.293470 0.000000 43 H 4.959263 2.527166 0.000000 44 H 4.507305 6.023605 4.557844 0.000000 45 H 4.587623 7.222264 6.105860 1.770771 0.000000 46 H 3.520455 6.409434 6.070550 4.785372 4.436872 47 H 4.920145 6.891276 6.000179 4.917895 4.848276 48 H 3.580914 5.150165 4.557153 4.432760 4.762428 46 47 48 46 H 0.000000 47 H 1.774662 0.000000 48 H 1.774569 1.770110 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268812 0.0712151 0.0648095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93171 -24.72277 -24.71095 -19.15157 -14.42693 Alpha occ. eigenvalues -- -14.36133 -14.35864 -14.34505 -14.33037 -10.28370 Alpha occ. eigenvalues -- -10.27981 -10.27681 -10.27387 -10.25647 -10.24603 Alpha occ. eigenvalues -- -10.24167 -10.24024 -10.24012 -10.23630 -10.23407 Alpha occ. eigenvalues -- -10.22734 -10.22295 -10.22080 -10.21854 -10.21808 Alpha occ. eigenvalues -- -10.21167 -10.21135 -10.20959 -10.20873 -10.20607 Alpha occ. eigenvalues -- -10.18637 -7.99287 -5.95670 -5.95304 -5.95025 Alpha occ. eigenvalues -- -1.23018 -1.22175 -1.07992 -1.03683 -0.98458 Alpha occ. eigenvalues -- -0.91611 -0.90695 -0.88118 -0.87948 -0.84679 Alpha occ. eigenvalues -- -0.82716 -0.81585 -0.80223 -0.77914 -0.76897 Alpha occ. eigenvalues -- -0.75882 -0.74304 -0.73422 -0.67678 -0.66369 Alpha occ. eigenvalues -- -0.64822 -0.63470 -0.63015 -0.62732 -0.60788 Alpha occ. eigenvalues -- -0.59697 -0.59397 -0.56445 -0.56247 -0.54553 Alpha occ. eigenvalues -- -0.53930 -0.53577 -0.52386 -0.51675 -0.50022 Alpha occ. eigenvalues -- -0.49047 -0.48207 -0.47854 -0.47300 -0.46469 Alpha occ. eigenvalues -- -0.46323 -0.46163 -0.45222 -0.44496 -0.44205 Alpha occ. eigenvalues -- -0.43941 -0.43559 -0.43214 -0.42796 -0.42589 Alpha occ. eigenvalues -- -0.41916 -0.41039 -0.40518 -0.40349 -0.38695 Alpha occ. eigenvalues -- -0.38513 -0.38088 -0.38020 -0.37379 -0.37029 Alpha occ. eigenvalues -- -0.36580 -0.35859 -0.35473 -0.35118 -0.34362 Alpha occ. eigenvalues -- -0.33868 -0.33431 -0.30410 -0.30183 -0.29155 Alpha occ. eigenvalues -- -0.28956 -0.28738 -0.28336 -0.27399 -0.26869 Alpha occ. eigenvalues -- -0.26253 -0.24614 -0.23539 Alpha virt. eigenvalues -- -0.06858 -0.03850 -0.02529 -0.01939 -0.00566 Alpha virt. eigenvalues -- 0.00272 0.00632 0.02673 0.02817 0.04818 Alpha virt. eigenvalues -- 0.07472 0.08126 0.09373 0.09733 0.10065 Alpha virt. eigenvalues -- 0.11313 0.11900 0.12578 0.12756 0.13458 Alpha virt. eigenvalues -- 0.14346 0.14394 0.14776 0.15101 0.16089 Alpha virt. eigenvalues -- 0.16146 0.16597 0.17049 0.17214 0.17358 Alpha virt. eigenvalues -- 0.17724 0.18689 0.19096 0.19790 0.20437 Alpha virt. eigenvalues -- 0.21764 0.22191 0.22289 0.22835 0.23856 Alpha virt. eigenvalues -- 0.24347 0.25178 0.25713 0.26328 0.26965 Alpha virt. eigenvalues -- 0.28023 0.29306 0.29523 0.30356 0.30912 Alpha virt. eigenvalues -- 0.31982 0.32308 0.33186 0.34043 0.35482 Alpha virt. eigenvalues -- 0.36197 0.37704 0.38256 0.39023 0.39548 Alpha virt. eigenvalues -- 0.41943 0.42463 0.43704 0.45551 0.46916 Alpha virt. eigenvalues -- 0.47850 0.48343 0.48994 0.49718 0.50294 Alpha virt. eigenvalues -- 0.50713 0.51647 0.52020 0.52141 0.52927 Alpha virt. eigenvalues -- 0.53600 0.53731 0.54047 0.54858 0.55080 Alpha virt. eigenvalues -- 0.55500 0.56037 0.56321 0.57127 0.57461 Alpha virt. eigenvalues -- 0.57685 0.57745 0.58079 0.58603 0.58911 Alpha virt. eigenvalues -- 0.59053 0.59550 0.59841 0.60741 0.61232 Alpha virt. eigenvalues -- 0.62098 0.62377 0.63300 0.64259 0.64429 Alpha virt. eigenvalues -- 0.64763 0.64819 0.65188 0.66095 0.66998 Alpha virt. eigenvalues -- 0.68549 0.69116 0.69527 0.70125 0.71238 Alpha virt. eigenvalues -- 0.71462 0.72541 0.73013 0.74240 0.75469 Alpha virt. eigenvalues -- 0.76067 0.76367 0.77160 0.77260 0.77524 Alpha virt. eigenvalues -- 0.78288 0.78436 0.78645 0.79062 0.80211 Alpha virt. eigenvalues -- 0.80659 0.80884 0.81183 0.81567 0.82666 Alpha virt. eigenvalues -- 0.82858 0.83014 0.83852 0.84462 0.85157 Alpha virt. eigenvalues -- 0.85372 0.85893 0.86383 0.87037 0.87341 Alpha virt. eigenvalues -- 0.87786 0.88149 0.88930 0.89303 0.90567 Alpha virt. eigenvalues -- 0.91273 0.91339 0.92661 0.93235 0.93335 Alpha virt. eigenvalues -- 0.94409 0.95271 0.95626 0.96916 0.97372 Alpha virt. eigenvalues -- 0.99116 0.99302 1.00380 1.00923 1.01430 Alpha virt. eigenvalues -- 1.01701 1.03667 1.05469 1.08138 1.08866 Alpha virt. eigenvalues -- 1.09132 1.09770 1.10365 1.10820 1.11958 Alpha virt. eigenvalues -- 1.12933 1.13797 1.15568 1.16007 1.16758 Alpha virt. eigenvalues -- 1.18386 1.19128 1.19579 1.20099 1.21301 Alpha virt. eigenvalues -- 1.21964 1.22629 1.23953 1.25962 1.26828 Alpha virt. eigenvalues -- 1.27176 1.27440 1.28295 1.30038 1.30886 Alpha virt. eigenvalues -- 1.32410 1.33126 1.33786 1.34522 1.34994 Alpha virt. eigenvalues -- 1.35855 1.36367 1.36858 1.37368 1.37623 Alpha virt. eigenvalues -- 1.37826 1.38804 1.39659 1.39742 1.41363 Alpha virt. eigenvalues -- 1.42316 1.42693 1.43327 1.44773 1.45971 Alpha virt. eigenvalues -- 1.46392 1.47491 1.48288 1.49685 1.49957 Alpha virt. eigenvalues -- 1.50183 1.51358 1.52131 1.52923 1.53511 Alpha virt. eigenvalues -- 1.54566 1.56348 1.58376 1.59626 1.62034 Alpha virt. eigenvalues -- 1.63026 1.65308 1.65749 1.67563 1.68801 Alpha virt. eigenvalues -- 1.69475 1.72178 1.73981 1.74262 1.75121 Alpha virt. eigenvalues -- 1.75727 1.76570 1.76814 1.78123 1.78763 Alpha virt. eigenvalues -- 1.79676 1.79870 1.81003 1.81386 1.82052 Alpha virt. eigenvalues -- 1.82380 1.83450 1.83663 1.84955 1.85733 Alpha virt. eigenvalues -- 1.86093 1.87140 1.87750 1.88779 1.89615 Alpha virt. eigenvalues -- 1.90806 1.91220 1.92018 1.92440 1.92537 Alpha virt. eigenvalues -- 1.93069 1.93132 1.93581 1.94144 1.95480 Alpha virt. eigenvalues -- 1.95698 1.95976 1.96409 1.97133 1.97523 Alpha virt. eigenvalues -- 1.99306 1.99860 2.01761 2.01772 2.04102 Alpha virt. eigenvalues -- 2.04416 2.05440 2.05846 2.06003 2.07033 Alpha virt. eigenvalues -- 2.08417 2.08681 2.09741 2.10430 2.10557 Alpha virt. eigenvalues -- 2.10864 2.12726 2.13491 2.14089 2.15224 Alpha virt. eigenvalues -- 2.15828 2.17261 2.20088 2.21312 2.21845 Alpha virt. eigenvalues -- 2.22433 2.23375 2.23552 2.25302 2.25701 Alpha virt. eigenvalues -- 2.26625 2.27298 2.28085 2.28567 2.28953 Alpha virt. eigenvalues -- 2.29635 2.30985 2.31488 2.31760 2.32616 Alpha virt. eigenvalues -- 2.33912 2.34424 2.35033 2.35491 2.36280 Alpha virt. eigenvalues -- 2.38239 2.38728 2.39569 2.39760 2.40072 Alpha virt. eigenvalues -- 2.40506 2.42545 2.43505 2.44280 2.45196 Alpha virt. eigenvalues -- 2.46538 2.47950 2.48236 2.49103 2.49464 Alpha virt. eigenvalues -- 2.50012 2.50515 2.51055 2.52563 2.53410 Alpha virt. eigenvalues -- 2.54669 2.56279 2.56851 2.57157 2.58265 Alpha virt. eigenvalues -- 2.58452 2.59198 2.60498 2.61195 2.62051 Alpha virt. eigenvalues -- 2.62494 2.63713 2.63914 2.64808 2.65354 Alpha virt. eigenvalues -- 2.65533 2.67449 2.67814 2.69186 2.69936 Alpha virt. eigenvalues -- 2.70703 2.72005 2.73532 2.74367 2.74634 Alpha virt. eigenvalues -- 2.76598 2.77300 2.78685 2.80240 2.81075 Alpha virt. eigenvalues -- 2.81854 2.82765 2.83400 2.85738 2.87248 Alpha virt. eigenvalues -- 2.88540 2.89881 2.90624 2.92517 2.92928 Alpha virt. eigenvalues -- 2.94759 2.96128 3.00898 3.02466 3.04436 Alpha virt. eigenvalues -- 3.04618 3.05214 3.06423 3.07349 3.11272 Alpha virt. eigenvalues -- 3.13043 3.16449 3.16907 3.18469 3.20304 Alpha virt. eigenvalues -- 3.22063 3.24504 3.25179 3.28556 3.32302 Alpha virt. eigenvalues -- 3.35121 3.35270 3.37625 3.38715 3.44912 Alpha virt. eigenvalues -- 3.46064 3.46614 3.47261 3.48644 3.50277 Alpha virt. eigenvalues -- 3.51310 3.55842 3.57757 3.75405 3.77766 Alpha virt. eigenvalues -- 3.82062 3.94026 4.01165 4.03864 4.04055 Alpha virt. eigenvalues -- 4.07847 4.09481 4.10982 4.13180 4.13881 Alpha virt. eigenvalues -- 4.16719 4.19874 4.22516 4.24464 4.29255 Alpha virt. eigenvalues -- 4.31634 4.36474 4.38267 4.41189 4.42251 Alpha virt. eigenvalues -- 4.43044 4.45342 4.50646 4.61646 4.62604 Alpha virt. eigenvalues -- 4.66030 4.73540 4.83344 4.89071 5.25213 Alpha virt. eigenvalues -- 5.71596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.330017 -0.000060 0.000000 -0.000418 -0.000008 -0.000002 2 F -0.000060 9.101692 0.000000 0.000017 -0.000073 -0.000001 3 F 0.000000 0.000000 9.096037 0.000000 0.000000 0.000000 4 O -0.000418 0.000017 0.000000 8.239115 -0.002428 0.003534 5 N -0.000008 -0.000073 0.000000 -0.002428 6.667917 0.288273 6 N -0.000002 -0.000001 0.000000 0.003534 0.288273 6.796163 7 N 0.000000 0.000000 0.000000 -0.000024 -0.075209 -0.066265 8 N -0.080776 0.000000 0.000000 -0.017913 -0.000003 -0.000027 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000266 -0.109710 0.465066 11 C 0.000000 -0.000057 0.000000 0.000337 0.386934 -0.102474 12 C 0.001313 -0.006388 0.000000 -0.056586 0.253060 -0.048770 13 C 0.001224 0.001390 -0.000028 0.226065 -0.047597 -0.002011 14 C -0.054169 -0.007116 0.000000 -0.041723 0.003336 0.000018 15 C 0.000602 -0.000122 0.000000 -0.005561 -0.000077 0.000000 16 C 0.301909 0.000254 0.000000 -0.009496 0.000103 -0.000032 17 C 0.305648 0.000000 0.000000 -0.000038 0.000000 0.000001 18 C -0.074507 0.000000 0.000000 0.000410 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004102 0.000000 0.000000 0.000087 0.000000 -0.000002 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 0.000040 0.000000 0.000000 -0.000110 0.000000 0.000002 26 C -0.000197 -0.059985 0.003467 -0.046431 -0.003215 -0.000127 27 C 0.000003 0.002826 -0.038528 -0.007483 0.000932 0.000044 28 C 0.000000 -0.000048 0.287367 0.000758 -0.000017 0.000002 29 C 0.000000 0.002826 -0.043455 -0.000005 0.000013 0.000000 30 C -0.000001 -0.042719 0.003238 -0.000061 -0.000007 0.000001 31 C -0.000025 0.279389 0.000107 0.002915 -0.001149 -0.000015 32 H 0.000000 0.000000 0.000000 0.000002 0.005530 -0.048862 33 H 0.000000 0.000110 0.000000 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0.000000 0.000000 0.000000 10 C 0.000000 -0.000238 0.000074 0.000000 0.000000 0.000000 11 C -0.000003 -0.001144 0.004139 0.000000 0.000000 0.000000 12 C 0.000005 0.358855 0.368783 0.000406 -0.000067 0.000061 13 C -0.000130 -0.028732 -0.032581 -0.006704 0.004323 -0.008258 14 C 0.000000 0.000806 -0.009562 -0.033485 -0.028968 -0.028330 15 C 0.000001 -0.000121 0.000047 0.382165 0.379667 0.378356 16 C 0.000000 0.000333 0.006406 -0.008590 -0.003113 0.005307 17 C 0.000000 0.000000 -0.000110 -0.000006 -0.000106 0.000001 18 C 0.000000 -0.000010 0.000539 0.000028 -0.000026 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000029 -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 -0.000001 -0.000009 0.000000 0.000000 26 C 0.005995 -0.008888 0.005230 -0.001769 0.000076 0.008002 27 C 0.000248 -0.000190 -0.000085 0.000474 0.000015 0.000303 28 C 0.003322 0.000008 0.000001 0.000000 0.000001 -0.000093 29 C -0.031312 -0.000014 0.000000 -0.000001 0.000000 -0.000016 30 C 0.361530 0.000203 0.000000 0.000004 0.000000 -0.000017 31 C -0.030600 0.000616 0.000134 0.000053 0.000072 0.001657 32 H 0.000000 0.000006 -0.000015 0.000000 0.000000 0.000000 33 H 0.000015 0.001174 -0.000097 0.000000 0.000000 0.000000 34 H 0.000000 0.000022 0.002619 0.000121 -0.000051 -0.000037 35 H 0.000002 0.001048 0.000169 0.005065 -0.003249 -0.003411 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 0.000064 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000075 0.000003 -0.000003 42 H -0.005798 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.562842 0.000001 0.000000 0.000000 0.000000 -0.000001 44 H 0.000001 0.559026 -0.022847 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.022847 0.554167 -0.000010 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000010 0.575259 -0.028524 -0.026942 47 H 0.000000 -0.000001 -0.000003 -0.028524 0.582469 -0.027675 48 H -0.000001 -0.000006 -0.000005 -0.026942 -0.027675 0.576077 Mulliken charges: 1 1 S 0.293731 2 F -0.302898 3 F -0.306145 4 O -0.596667 5 N -0.258484 6 N -0.297750 7 N -0.505248 8 N -0.522433 9 N -0.532236 10 C 0.207705 11 C 0.278515 12 C -0.067955 13 C 0.266291 14 C -0.123924 15 C -0.310553 16 C 0.090679 17 C -0.342857 18 C 0.266844 19 C 0.255981 20 C 0.101577 21 C -0.132059 22 C -0.090757 23 C 0.092171 24 C -0.086918 25 C -0.122592 26 C -0.000786 27 C -0.162831 28 C 0.353135 29 C -0.143701 30 C -0.137814 31 C 0.312397 32 H 0.128867 33 H 0.155821 34 H 0.338029 35 H 0.134585 36 H 0.172705 37 H 0.122906 38 H 0.133845 39 H 0.133149 40 H 0.128678 41 H 0.135753 42 H 0.131299 43 H 0.133885 44 H 0.150700 45 H 0.151366 46 H 0.126528 47 H 0.122389 48 H 0.125076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293731 2 F -0.302898 3 F -0.306145 4 O -0.258638 5 N -0.258484 6 N -0.297750 7 N -0.505248 8 N -0.522433 9 N -0.532236 10 C 0.336572 11 C 0.434336 12 C 0.234111 13 C 0.266291 14 C 0.010662 15 C 0.063439 16 C 0.090679 17 C -0.170152 18 C 0.266844 19 C 0.255981 20 C 0.101577 21 C -0.009154 22 C 0.043089 23 C 0.092171 24 C 0.046231 25 C 0.006086 26 C -0.000786 27 C -0.027078 28 C 0.353135 29 C -0.012402 30 C -0.003929 31 C 0.312397 Electronic spatial extent (au): = 100146.1230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2742 Y= 0.7274 Z= -3.0419 Tot= 11.7000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.6530 YY= -194.1162 ZZ= -230.1910 XY= -91.5434 XZ= -85.5639 YZ= -5.4036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3337 YY= 13.8705 ZZ= -22.2043 XY= -91.5434 XZ= -85.5639 YZ= -5.4036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -289.7176 YYY= -5071.5726 ZZZ= -3868.4635 XYY= -951.2217 XXY= -1662.2183 XXZ= -1203.7150 XZZ= -957.5043 YZZ= -1530.2498 YYZ= -1182.6832 XYZ= -529.4330 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.5839 YYYY= -93337.7320 ZZZZ= -58571.7750 XXXY= -2109.6379 XXXZ= -2728.3053 YYYX= -11205.9411 YYYZ= -26861.5364 ZZZX= -11953.6034 ZZZY= -23551.9220 XXYY= -15984.0747 XXZZ= -10815.9996 YYZZ= -21410.8970 XXYZ= -8356.7230 YYXZ= -4713.6236 ZZXY= -5114.7457 N-N= 3.103031501608D+03 E-N=-1.040687767082D+04 KE= 1.781548225262D+03 1\1\GINC-JACEK-WORKSTATION\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1\JACOL \01-Dec-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=(vtight, maxcycles=500) freq int=ultrafine scrf(cpcm, solvent=methanol)\\gaussian input\\0,1\S ,-2.9771392766,7.9819627871,6.7096048584\F,-1.9903206205,10.8245389853 ,2.7854398128\F,2.3882372097,9.3367599822,-0.0835422439\O,1.1046742383 ,8.4270675915,4.4705414095\N,1.1208679297,11.247343238,5.0754727868\N, 2.1653514969,10.9731067387,5.9052768161\N,2.6609590459,12.7317472076,4 .5576608442\N,-0.4905164981,7.3695092119,6.5053882608\N,3.7568680815,4 .1619352955,12.0078078246\C,3.0566989122,11.8882010793,5.5533635041\C, 1.43920149,12.2950435225,4.2845931575\C,-0.0951059916,10.4497461733,5. 1098256769\C,-0.041660058,9.1997739985,4.1732074531\C,-1.3464347491,8. 3396923576,4.3805566206\C,-1.3717949321,7.1070614309,3.4527028548\C,-1 .4711990487,7.8905441576,5.8177674086\C,-2.1903365078,7.2708197472,8.0 720865068\C,-0.8702178308,7.0172906823,7.7914228004\C,2.9737877065,4.6 471307914,11.2957804303\C,0.117855861,6.4145301153,8.7036361967\C,-0.1 279304947,6.3215426557,10.0857425099\C,0.8011514357,5.7413320787,10.93 77928532\C,2.0103986837,5.2435456147,10.42034142\C,2.271071302,5.33695 25452,9.0426604431\C,1.3322284936,5.9165825274,8.1990283667\C,0.080623 8455,9.6466694842,2.7130081026\C,1.1941252711,9.282331354,1.9473776045 \C,1.298451383,9.7058763502,0.6285551073\C,0.3305228424,10.4905685205, 0.0153910296\C,-0.7849065017,10.8616339522,0.765539165\C,-0.8866086805 ,10.4381470011,2.0835093261\H,4.0223510068,11.9533360842,6.0362282225\ H,0.7618542667,12.7024695936,3.547904316\H,0.9286769144,7.9827566207,5 .3244615091\H,-2.2045135296,8.973479353,4.1451401842\H,-2.740908945,7. 0664155319,8.9782044446\H,-1.0455505591,6.7193127548,10.5048853225\H,0 .6011706857,5.6780383337,12.0015729865\H,3.2026354935,4.9535293117,8.6 412645296\H,1.5320483956,5.9800701258,7.1362081597\H,1.9707600041,8.67 04281282,2.3861042624\H,0.4478324274,10.8004720792,-1.0164672872\H,-1. 5740586775,11.4726030583,0.3424889436\H,-0.9350987974,11.0900744972,4. 8390813987\H,-0.2234122785,10.126048287,6.1428399845\H,-0.4928030352,6 .4822822859,3.6256530421\H,-2.2671718383,6.5096924386,3.6426798285\H,- 1.3820785719,7.4130143389,2.4041692454\\Version=ES64L-G09RevD.01\HF=-1 795.4439939\RMSD=6.994e-09\RMSF=1.268e-06\Dipole=-4.43561,0.2861728,-1 .1967751\Quadrupole=6.1959245,10.3123991,-16.5083236,-68.0602868,-63.6 146986,-4.0174543\PG=C01 [X(C22H17F2N5O1S1)]\\@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 12 hours 26 minutes 31.6 seconds. File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 12:52:16 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/6=500,7=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=3,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=3,98=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; 1/6=500,7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-8483.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.9771392766,7.9819627871,6.7096048584 F,0,-1.9903206205,10.8245389853,2.7854398128 F,0,2.3882372097,9.3367599822,-0.0835422439 O,0,1.1046742383,8.4270675915,4.4705414095 N,0,1.1208679297,11.247343238,5.0754727868 N,0,2.1653514969,10.9731067387,5.9052768161 N,0,2.6609590459,12.7317472076,4.5576608442 N,0,-0.4905164981,7.3695092119,6.5053882608 N,0,3.7568680815,4.1619352955,12.0078078246 C,0,3.0566989122,11.8882010793,5.5533635041 C,0,1.43920149,12.2950435225,4.2845931575 C,0,-0.0951059916,10.4497461733,5.1098256769 C,0,-0.041660058,9.1997739985,4.1732074531 C,0,-1.3464347491,8.3396923576,4.3805566206 C,0,-1.3717949321,7.1070614309,3.4527028548 C,0,-1.4711990487,7.8905441576,5.8177674086 C,0,-2.1903365078,7.2708197472,8.0720865068 C,0,-0.8702178308,7.0172906823,7.7914228004 C,0,2.9737877065,4.6471307914,11.2957804303 C,0,0.117855861,6.4145301153,8.7036361967 C,0,-0.1279304947,6.3215426557,10.0857425099 C,0,0.8011514357,5.7413320787,10.9377928532 C,0,2.0103986837,5.2435456147,10.42034142 C,0,2.271071302,5.3369525452,9.0426604431 C,0,1.3322284936,5.9165825274,8.1990283667 C,0,0.0806238455,9.6466694842,2.7130081026 C,0,1.1941252711,9.282331354,1.9473776045 C,0,1.298451383,9.7058763502,0.6285551073 C,0,0.3305228424,10.4905685205,0.0153910296 C,0,-0.7849065017,10.8616339522,0.765539165 C,0,-0.8866086805,10.4381470011,2.0835093261 H,0,4.0223510068,11.9533360842,6.0362282225 H,0,0.7618542667,12.7024695936,3.547904316 H,0,0.9286769144,7.9827566207,5.3244615091 H,0,-2.2045135296,8.973479353,4.1451401842 H,0,-2.740908945,7.0664155319,8.9782044446 H,0,-1.0455505591,6.7193127548,10.5048853225 H,0,0.6011706857,5.6780383337,12.0015729865 H,0,3.2026354935,4.9535293117,8.6412645296 H,0,1.5320483956,5.9800701258,7.1362081597 H,0,1.9707600041,8.6704281282,2.3861042624 H,0,0.4478324274,10.8004720792,-1.0164672872 H,0,-1.5740586775,11.4726030583,0.3424889436 H,0,-0.9350987974,11.0900744972,4.8390813987 H,0,-0.2234122785,10.126048287,6.1428399845 H,0,-0.4928030352,6.4822822859,3.6256530421 H,0,-2.2671718383,6.5096924386,3.6426798285 H,0,-1.3820785719,7.4130143389,2.4041692454 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7526 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7266 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3639 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3531 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4141 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9786 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3619 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3507 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4546 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.325 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3637 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3259 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3062 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3864 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1643 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5629 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0904 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0901 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5764 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5319 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.543 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5109 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0924 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0922 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.093 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0923 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3732 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0798 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4737 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4319 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4069 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4062 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3877 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0844 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4064 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0843 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4052 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3889 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0844 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0833 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3996 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3994 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3891 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0817 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3887 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3945 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0838 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3881 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.084 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3415 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.6066 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.4023 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.0852 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.5044 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.4171 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.3596 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.5846 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.2081 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.5738 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.2165 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.6128 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.952 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.432 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.316 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.4281 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.4743 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.3175 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.5383 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.6027 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.801 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.1927 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.1648 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.2218 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.9162 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.5236 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.7369 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8329 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.7728 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4606 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.7212 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.2153 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.3969 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.2151 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7091 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.6095 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6514 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.1931 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4573 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.649 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.8727 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6606 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.5177 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.8089 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.9516 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.635 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.4092 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.1986 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1152 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6861 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9205 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.2191 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.8533 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8506 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.2192 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9283 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0663 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1516 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7819 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8572 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9171 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2253 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9019 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.3809 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.7153 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.5967 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.5882 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.8118 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9835 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7757 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.2408 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.4865 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8891 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.6245 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.0568 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.4318 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5114 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2221 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.4909 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.287 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.2131 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.4855 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.3013 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9867 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0185 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0571 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.4461 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3419 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.4655 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 73.0548 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -47.293 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -167.5956 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.0057 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 179.0636 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.0416 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.4291 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -178.9959 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 1.6166 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -88.0704 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 149.0997 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 32.4088 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 90.7778 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -32.052 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -148.7429 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.032 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.5908 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0561 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6068 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.0564 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.4176 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.4412 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8074 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.7218 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.9796 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 54.0585 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 174.9933 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -63.5914 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 175.8376 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -63.2276 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 58.1877 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -64.6675 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 56.2674 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 177.6827 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -60.8544 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 61.5209 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 179.7624 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 178.4497 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.175 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.0665 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 57.4034 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 179.7787 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -61.9798 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.4765 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.7926 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.799 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.5171 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -120.5681 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 60.1158 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.9318 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.9141 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.4224 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.2257 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 54.7566 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.4201 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.7534 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.2644 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.3992 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 135.1381 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -46.6419 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -101.1707 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 77.0493 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 17.1657 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -164.6143 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.6634 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.906 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.0181 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.2244 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 165.4913 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -14.618 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -15.3052 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 164.5856 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.3831 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.5993 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.5091 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.5084 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.5538 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) -0.0513 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.3397 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8421 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3353 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8337 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.6954 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.803 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8373 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0144 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.3373 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.4855 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9962 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1982 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.1811 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.9791 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) 0.0006 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.5002 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.7979 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2971 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.3505 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6896 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) 0.0039 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) -179.956 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.4868 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.3879 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8272 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.0475 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9553 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0524 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.0849 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.9074 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9588 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0351 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.049 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9572 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0021 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9664 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9917 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0398 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8257 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0511 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.2052 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.9181 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 -2.977139 7.981963 6.709605 2 9 0 -1.990321 10.824539 2.785440 3 9 0 2.388237 9.336760 -0.083542 4 8 0 1.104674 8.427068 4.470541 5 7 0 1.120868 11.247343 5.075473 6 7 0 2.165351 10.973107 5.905277 7 7 0 2.660959 12.731747 4.557661 8 7 0 -0.490516 7.369509 6.505388 9 7 0 3.756868 4.161935 12.007808 10 6 0 3.056699 11.888201 5.553364 11 6 0 1.439201 12.295044 4.284593 12 6 0 -0.095106 10.449746 5.109826 13 6 0 -0.041660 9.199774 4.173207 14 6 0 -1.346435 8.339692 4.380557 15 6 0 -1.371795 7.107061 3.452703 16 6 0 -1.471199 7.890544 5.817767 17 6 0 -2.190337 7.270820 8.072087 18 6 0 -0.870218 7.017291 7.791423 19 6 0 2.973788 4.647131 11.295780 20 6 0 0.117856 6.414530 8.703636 21 6 0 -0.127930 6.321543 10.085743 22 6 0 0.801151 5.741332 10.937793 23 6 0 2.010399 5.243546 10.420341 24 6 0 2.271071 5.336953 9.042660 25 6 0 1.332228 5.916583 8.199028 26 6 0 0.080624 9.646669 2.713008 27 6 0 1.194125 9.282331 1.947378 28 6 0 1.298451 9.705876 0.628555 29 6 0 0.330523 10.490569 0.015391 30 6 0 -0.784907 10.861634 0.765539 31 6 0 -0.886609 10.438147 2.083509 32 1 0 4.022351 11.953336 6.036228 33 1 0 0.761854 12.702470 3.547904 34 1 0 0.928677 7.982757 5.324462 35 1 0 -2.204514 8.973479 4.145140 36 1 0 -2.740909 7.066416 8.978204 37 1 0 -1.045551 6.719313 10.504885 38 1 0 0.601171 5.678038 12.001573 39 1 0 3.202635 4.953529 8.641265 40 1 0 1.532048 5.980070 7.136208 41 1 0 1.970760 8.670428 2.386104 42 1 0 0.447832 10.800472 -1.016467 43 1 0 -1.574059 11.472603 0.342489 44 1 0 -0.935099 11.090074 4.839081 45 1 0 -0.223412 10.126048 6.142840 46 1 0 -0.492803 6.482282 3.625653 47 1 0 -2.267172 6.509692 3.642680 48 1 0 -1.382079 7.413014 2.404169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945010 0.000000 3 F 8.761826 5.442087 0.000000 4 O 4.676829 4.262209 4.818169 0.000000 5 N 5.488785 3.886195 5.645528 2.884469 0.000000 6 N 6.003257 5.198564 6.212348 3.108990 1.361883 7 N 7.679809 5.330348 5.756829 4.578196 2.200787 8 N 2.569065 5.293832 7.454616 2.793504 4.436081 9 N 9.381387 12.746472 13.223188 9.057366 10.257133 10 C 7.280302 5.853647 6.223456 4.118537 2.094402 11 C 6.632301 4.021376 5.360291 3.886865 1.350742 12 C 4.117689 3.022429 5.863173 2.437085 1.454625 13 C 4.066130 2.891892 4.903375 1.414060 2.521526 14 C 2.865595 3.022160 5.905091 2.454316 3.876200 15 C 3.734969 3.827199 5.622671 2.985182 5.097910 16 C 1.752594 4.251214 7.198072 2.956011 4.305568 17 C 1.726598 6.373191 9.578399 5.016486 5.979675 18 C 2.557350 6.388242 8.832471 4.112897 5.406862 19 C 8.219954 11.628785 12.321708 8.022805 9.256800 20 C 4.001500 7.675782 9.534598 4.789907 6.125821 21 C 4.719459 8.777237 10.901238 6.122339 7.136232 22 C 6.097006 10.004607 11.701101 7.009325 8.048924 23 C 6.792940 10.268640 11.279572 6.808470 8.087303 24 C 6.323207 9.350181 9.964927 5.640352 7.210705 25 C 5.005480 8.027098 9.022957 4.500659 6.182094 26 C 5.300373 2.383576 3.638931 2.371715 3.037351 27 C 6.462911 3.636131 2.356587 2.665677 3.694810 28 C 7.630971 4.088958 1.353131 4.053857 4.709855 29 C 7.876943 3.629190 2.361197 4.970484 5.177044 30 C 6.959189 2.352530 3.621467 4.819198 4.728242 31 C 5.639496 1.363886 4.078453 3.702374 3.692778 32 H 8.075773 6.927772 6.853349 4.837229 3.136890 33 H 6.801442 3.417959 5.211576 4.387237 2.140035 34 H 4.144155 4.800303 5.762824 0.978553 3.279704 35 H 2.855965 2.306748 6.253566 3.369744 4.134506 36 H 2.457758 7.282665 10.657291 6.079384 6.901072 37 H 4.441787 8.794050 11.434891 6.629721 7.394251 38 H 6.790972 10.869195 12.752641 8.032877 8.902702 39 H 7.147890 9.783978 9.797868 5.819093 7.527332 40 H 4.952003 7.403050 8.007823 3.643655 5.670967 41 H 6.606690 4.526568 2.591802 2.270288 3.820407 42 H 8.908794 4.516599 2.603454 6.014296 6.145275 43 H 7.395497 2.561498 4.521407 5.787203 5.451101 44 H 4.162829 2.324101 6.192810 3.374626 2.075479 45 H 3.535723 3.857718 6.797906 2.728907 2.050284 46 H 4.234587 4.669444 5.496050 2.654799 5.235620 47 H 3.475293 4.407880 6.599233 3.966236 5.998087 48 H 4.626521 3.486234 4.909663 3.388530 5.301196 6 7 8 9 10 6 N 0.000000 7 N 2.270355 0.000000 8 N 4.516601 6.517594 0.000000 9 N 9.282557 11.408216 7.655418 0.000000 10 C 1.325044 1.363673 5.823029 10.091842 0.000000 11 C 2.213916 1.325884 5.737302 11.452819 2.095614 12 C 2.452818 3.620540 3.404674 10.097348 3.492814 13 C 3.318987 4.463943 2.998401 10.059304 4.328083 14 C 4.646750 5.948169 2.487722 10.083269 5.775377 15 C 5.785571 7.008647 3.188169 10.400326 6.847162 16 C 4.768055 6.488439 1.306154 8.919182 6.045910 17 C 6.113429 8.106046 2.313800 7.779737 7.429371 18 C 5.331108 7.455296 1.386404 6.880471 6.644949 19 C 8.350393 10.529062 6.508503 1.164308 9.242041 20 C 5.727449 7.972686 2.472730 5.406861 6.965780 21 C 6.661267 8.912256 3.748151 4.842510 7.853153 22 C 7.386388 9.645251 4.895465 3.517909 8.477238 23 C 7.296416 9.532440 5.108929 2.596168 8.302630 24 C 6.451402 8.657380 4.265607 3.518573 7.463998 25 C 5.614608 7.840380 2.881287 4.844013 6.755262 26 C 4.036843 4.424769 4.460247 11.401332 4.684987 27 C 4.412139 4.567674 5.222295 11.575766 4.823160 28 C 5.495560 5.142975 6.572380 12.894436 5.666367 29 C 6.187907 5.575485 7.248116 13.986047 6.328867 30 C 5.927339 5.454494 6.725137 13.852880 6.223748 31 C 4.920015 4.895637 5.396892 12.627130 5.449057 32 H 2.103912 2.155336 6.449617 9.820192 1.081612 33 H 3.243101 2.151061 6.225400 12.388737 3.154554 34 H 3.287690 5.112895 1.945449 8.201491 4.453467 35 H 5.117842 6.161783 3.328855 10.977731 6.177301 36 H 6.984018 8.989848 3.357224 7.735348 8.281993 37 H 7.039961 9.233475 4.089840 5.644659 8.250056 38 H 8.224916 10.459893 5.853281 3.501005 9.283057 39 H 6.693049 8.801699 4.902887 3.502486 7.592503 40 H 5.181378 7.314950 2.533623 5.655786 6.303647 41 H 4.210080 4.656860 4.971798 10.774686 4.643798 42 H 7.133738 6.300687 8.320476 14.988383 7.152064 43 H 6.721406 6.106430 7.482698 14.762937 6.983541 44 H 3.280739 3.963069 4.100834 11.018362 4.132996 45 H 2.545611 4.197863 2.793080 9.263429 3.769853 46 H 5.694732 7.061917 3.013312 9.680095 6.748258 47 H 6.684959 7.989845 3.477196 10.572435 7.805297 48 H 6.125053 7.019444 4.197234 11.366977 7.046096 11 12 13 14 15 11 C 0.000000 12 C 2.537761 0.000000 13 C 3.433082 1.562863 0.000000 14 C 4.838779 2.559294 1.576443 0.000000 15 C 5.958935 3.943289 2.582214 1.543028 0.000000 16 C 5.497333 2.990707 2.542094 1.510919 2.493443 17 C 7.263710 4.823956 4.851694 3.934724 4.694202 18 C 6.744327 4.424196 4.305952 3.689111 4.368539 19 C 10.488197 9.019672 8.974995 8.950958 9.297807 20 C 7.473576 5.407753 5.320509 4.953727 5.501905 21 C 8.473013 6.465515 6.576453 6.173073 6.794222 22 C 9.360732 7.545704 7.644002 7.372988 7.912868 23 C 9.364683 7.729117 7.673941 7.571886 7.966173 24 C 8.470315 6.870709 6.631869 6.621028 6.902998 25 C 7.484585 5.668336 5.373467 5.256180 5.590759 26 C 3.365932 2.533880 1.531944 2.554487 3.017661 27 C 3.820873 3.609162 2.547214 3.641891 3.685343 28 C 4.482211 4.751540 3.823166 4.789509 4.675453 29 C 4.765646 5.112347 4.369452 5.147147 5.114794 30 C 4.402847 4.417952 3.863470 4.443406 4.654256 31 C 3.701652 3.128131 2.571837 3.145056 3.634037 32 H 3.139690 4.480230 5.250632 6.680085 7.697908 33 H 1.080512 2.872062 3.647673 4.916505 5.989166 34 H 4.465174 2.679597 1.935994 2.488874 3.092328 35 H 4.932433 2.749469 2.174841 1.092431 2.157871 36 H 8.175687 5.780273 5.909751 4.970328 5.692740 37 H 8.715205 6.627680 6.873909 6.342205 7.070365 38 H 10.199943 8.411312 8.608087 8.304063 8.889200 39 H 8.717116 7.318098 6.965600 7.093220 7.244604 40 H 6.929590 5.170286 4.649992 4.631101 4.823964 41 H 4.126094 3.853885 2.742951 3.884715 3.841148 42 H 5.596231 6.160297 5.452941 6.196991 6.076661 43 H 5.029546 5.095197 4.710457 5.115949 5.363981 44 H 2.719689 1.090372 2.194278 2.818518 4.239946 45 H 3.304831 1.090120 2.184141 2.749162 4.203558 46 H 6.160766 4.254609 2.808577 2.179114 1.092194 47 H 6.900691 4.732273 3.531416 2.177411 1.092996 48 H 5.943890 4.265984 2.849338 2.183142 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446052 0.000000 18 C 2.240327 1.373231 0.000000 19 C 7.764423 6.629037 5.716166 0.000000 20 C 3.609979 2.541621 1.473684 4.242553 0.000000 21 C 4.741492 3.034709 2.509773 3.726728 1.406867 22 C 5.999779 4.415949 3.784335 2.458817 2.431367 23 C 6.349158 5.222099 4.284313 1.431860 2.810694 24 C 5.561057 4.958429 3.775822 2.458905 2.431553 25 C 4.174462 3.776048 2.495690 3.727747 1.406159 26 C 3.889944 6.286624 5.797243 10.345519 6.807036 27 C 4.901116 7.280990 6.598847 10.585127 7.418199 28 C 6.155836 8.573640 7.952251 11.924234 8.799642 29 C 6.608623 9.035035 8.600704 12.976124 9.599215 30 C 5.901134 8.261647 8.009325 12.791943 9.143582 31 C 4.558148 6.898893 6.654533 11.545755 7.811819 32 H 6.836161 8.041652 7.168158 9.063278 7.282755 33 H 5.770046 7.660710 7.279586 11.393451 8.156868 34 H 2.451787 4.217172 3.202194 7.139014 3.812556 35 H 2.123248 4.280205 4.347689 9.831773 5.720272 36 H 3.504242 1.079797 2.215931 6.624338 2.944975 37 H 4.849952 2.744668 2.735400 4.590701 2.165850 38 H 6.886897 5.076448 4.656602 2.681459 3.413561 39 H 6.200236 5.897283 4.644295 2.681922 3.413836 40 H 3.795747 4.049451 2.697409 4.599715 2.155348 41 H 4.922562 7.183594 6.326254 9.827274 6.959421 42 H 7.671840 10.100504 9.676190 13.994124 10.668917 43 H 6.543730 8.819380 8.708147 13.683734 9.917432 44 H 3.388543 5.158939 5.030715 9.923703 6.156640 45 H 2.580721 3.967759 3.577787 8.172724 4.522113 46 H 2.783132 4.824332 4.216908 8.614864 5.115018 47 H 2.696540 4.494982 4.406950 9.460800 5.595596 48 H 3.447989 5.727022 5.425965 10.280293 6.552103 21 22 23 24 25 21 C 0.000000 22 C 1.387742 0.000000 23 C 2.417951 1.406352 0.000000 24 C 2.795111 2.432224 1.405233 0.000000 25 C 2.419865 2.795279 2.418083 1.388925 0.000000 26 C 8.090561 9.133340 9.083750 7.964686 6.751036 27 C 8.760541 9.670609 9.421741 8.189558 7.101442 28 C 10.145278 11.056460 10.784171 9.530512 8.465929 29 C 10.908847 11.919547 11.773539 10.574360 9.428504 30 C 10.387985 11.498166 11.514854 10.410180 9.175650 31 C 9.030933 10.164002 10.241060 9.188194 7.922585 32 H 8.083347 8.543445 8.263758 7.475436 6.953909 33 H 9.178849 10.152312 10.218845 9.312407 8.246608 34 H 5.152266 6.045638 5.885694 4.756817 3.563013 35 H 6.829035 8.100675 8.429475 7.565771 6.187663 36 H 2.934132 4.259346 5.289380 5.302371 4.303450 37 H 1.084402 2.134049 3.394681 3.879304 3.408106 38 H 2.148509 1.084263 2.162175 3.414685 3.879522 39 H 3.879516 3.414938 2.161169 1.084409 2.149760 40 H 3.401748 3.878563 3.399532 2.143435 1.083303 41 H 8.319026 9.114766 8.734647 7.450637 6.463859 42 H 11.985465 12.985533 12.810997 11.591389 10.467086 43 H 11.115561 12.278011 12.377908 11.319197 10.051919 44 H 7.135676 8.295655 8.602809 7.813323 6.572293 45 H 5.479951 6.577769 6.864821 6.129180 4.936348 46 H 6.472382 7.462621 7.346310 6.188275 4.956462 47 H 6.791525 7.951331 8.114027 7.150578 5.836761 48 H 7.859438 8.965698 8.970759 7.856532 6.571694 26 27 28 29 30 26 C 0.000000 27 C 1.399578 0.000000 28 C 2.414861 1.389089 0.000000 29 C 2.837561 2.436846 1.388740 0.000000 30 C 2.453144 2.794191 2.386403 1.394487 0.000000 31 C 1.399373 2.384092 2.725362 2.400265 1.388067 32 H 5.648160 5.643742 6.458609 7.212473 7.216765 33 H 3.240222 3.800775 4.217832 4.190132 3.677322 34 H 3.210528 3.628230 5.015716 5.901961 5.657568 35 H 2.779576 4.059100 5.017324 5.077676 4.123362 36 H 7.339717 8.356273 9.643642 10.074251 9.256214 37 H 8.399466 9.209568 10.580917 11.231449 10.586861 38 H 10.114269 10.697166 12.085331 12.919066 12.451479 39 H 8.180266 8.220752 9.508640 10.644883 10.622299 40 H 5.925815 6.159796 7.502383 8.514358 8.353644 41 H 2.152331 1.081697 2.147820 3.409336 3.875734 42 H 3.921108 3.412635 2.151230 1.083759 2.167702 43 H 3.419264 3.877602 3.384445 2.167675 1.083982 44 H 2.763204 4.020383 4.963193 5.022867 4.082706 45 H 3.476491 4.508123 5.735848 6.163226 5.456347 46 H 3.342916 3.674590 4.752131 5.456942 5.238730 47 H 4.027041 4.747858 5.658110 5.979349 5.423508 48 H 2.687768 3.215561 3.949084 4.255656 3.864544 31 32 33 34 35 31 C 0.000000 32 H 6.482104 0.000000 33 H 3.160544 4.169388 0.000000 34 H 4.452861 5.083594 5.045758 0.000000 35 H 2.851744 7.157486 4.802228 3.491305 0.000000 36 H 7.895810 8.847536 8.574533 5.258838 5.223325 37 H 9.207310 8.546784 9.352244 5.686005 6.846227 38 H 11.101356 9.309628 10.992405 7.071266 8.969690 39 H 9.476661 7.513684 9.588838 5.034708 8.100148 40 H 7.159198 6.564409 7.658967 2.767171 5.645253 41 H 3.373566 5.320706 4.366760 3.192612 4.540810 42 H 3.394388 7.990419 4.954765 6.955437 6.083998 43 H 2.138654 7.998098 4.152559 6.577444 4.593827 44 H 2.832055 5.172494 2.673314 3.655773 2.563775 45 H 4.124973 4.623511 3.787135 2.567246 3.040392 46 H 4.264054 7.491990 6.345939 2.675440 3.066901 47 H 4.446316 8.655659 6.894525 3.900225 2.515281 48 H 3.082165 7.938150 5.820903 3.767267 2.478393 36 37 38 39 40 36 H 0.000000 37 H 2.307699 0.000000 38 H 4.715702 2.456831 0.000000 39 H 6.316925 4.963684 4.310940 0.000000 40 H 4.778207 4.305634 4.962815 2.471809 0.000000 41 H 8.260052 8.878040 10.163041 7.379694 5.476676 42 H 11.135740 12.313717 13.990433 11.620992 9.532991 43 H 9.764815 11.231536 13.200108 11.583817 9.272025 44 H 6.048398 7.156612 9.107774 8.320735 6.121744 45 H 4.872210 5.595462 7.401992 6.688414 4.610592 46 H 5.834809 6.905472 8.485259 6.414804 4.083655 47 H 5.385368 6.973246 8.876381 7.571412 5.188383 48 H 6.721941 8.137326 9.952566 8.122193 5.739134 41 42 43 44 45 41 H 0.000000 42 H 4.293470 0.000000 43 H 4.959263 2.527166 0.000000 44 H 4.507305 6.023605 4.557844 0.000000 45 H 4.587623 7.222264 6.105860 1.770771 0.000000 46 H 3.520455 6.409434 6.070550 4.785372 4.436872 47 H 4.920145 6.891276 6.000179 4.917895 4.848276 48 H 3.580914 5.150165 4.557153 4.432760 4.762428 46 47 48 46 H 0.000000 47 H 1.774662 0.000000 48 H 1.774569 1.770110 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268812 0.0712151 0.0648095 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0315016080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-8483.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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3678 140. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 4.47D-15 for 3667 731. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.44399389 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -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 0.13222978D+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= 32.6130, EpsInf= 1.7657) 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= 32.6130, EpsInf= 1.7657) 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= 4.16D+02 1.14D+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= 7.93D+01 1.21D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.03D+00 1.09D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.59D-03 7.49D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.28D-05 2.11D-04. 127 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.56D-08 7.99D-06. 34 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.37D-11 2.22D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.27D-14 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 884 with 147 vectors. Isotropic polarizability for W= 0.000000 371.23 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 -- -88.93171 -24.72277 -24.71095 -19.15157 -14.42693 Alpha occ. eigenvalues -- -14.36133 -14.35864 -14.34505 -14.33037 -10.28370 Alpha occ. eigenvalues -- -10.27981 -10.27681 -10.27387 -10.25647 -10.24603 Alpha occ. eigenvalues -- -10.24167 -10.24024 -10.24012 -10.23630 -10.23407 Alpha occ. eigenvalues -- -10.22734 -10.22295 -10.22080 -10.21854 -10.21808 Alpha occ. eigenvalues -- -10.21167 -10.21135 -10.20959 -10.20873 -10.20607 Alpha occ. eigenvalues -- -10.18637 -7.99287 -5.95670 -5.95304 -5.95025 Alpha occ. eigenvalues -- -1.23018 -1.22175 -1.07992 -1.03683 -0.98458 Alpha occ. eigenvalues -- -0.91611 -0.90695 -0.88118 -0.87948 -0.84679 Alpha occ. eigenvalues -- -0.82716 -0.81585 -0.80223 -0.77914 -0.76897 Alpha occ. 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-0.000014 0.000000 0.000004 8 N -0.007580 0.000028 -0.000004 0.000000 0.000000 0.000000 9 N -0.000095 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000019 0.000082 0.000002 0.000000 -0.000001 11 C 0.000000 0.004320 0.001751 -0.000011 -0.000056 -0.000317 12 C -0.000003 -0.065000 0.000818 -0.000018 0.000003 -0.000115 13 C 0.000007 0.290467 -0.035905 0.005234 -0.000177 0.006587 14 C -0.000021 -0.045380 0.000413 -0.000024 0.000017 -0.000118 15 C -0.000003 -0.009714 0.001252 0.000006 0.000011 -0.000125 16 C -0.000127 0.005397 -0.000094 0.000001 0.000000 -0.000001 17 C 0.010589 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.041830 0.000005 0.000000 0.000000 0.000000 0.000000 19 C 0.004851 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.485424 0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.061421 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.047609 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.031718 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.479051 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.985987 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 5.223021 0.421121 -0.000189 -0.025412 -0.063840 27 C 0.000000 0.421121 5.148334 0.439618 -0.077264 -0.037259 28 C 0.000000 -0.000189 0.439618 4.549088 0.484928 -0.005430 29 C 0.000000 -0.025412 -0.077264 0.484928 5.048316 0.433531 30 C 0.000000 -0.063840 -0.037259 -0.005430 0.433531 5.013944 31 C 0.000000 0.401575 -0.027644 -0.045343 -0.021606 0.501318 32 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000305 -0.000290 -0.000032 0.000051 0.000819 34 H 0.000382 0.005882 0.000150 -0.000006 0.000000 0.000003 35 H 0.000000 -0.009852 -0.000300 0.000011 -0.000017 0.000245 36 H -0.000179 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.005107 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000582 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.030714 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.371989 -0.000001 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 -0.033773 0.363665 -0.038278 0.006105 -0.000255 42 H 0.000000 -0.000058 0.005988 -0.033978 0.367234 -0.033345 43 H 0.000000 0.005995 0.000248 0.003322 -0.031312 0.361530 44 H 0.000000 -0.008888 -0.000190 0.000008 -0.000014 0.000203 45 H -0.000001 0.005230 -0.000085 0.000001 0.000000 0.000000 46 H -0.000009 -0.001769 0.000474 0.000000 -0.000001 0.000004 47 H 0.000000 0.000076 0.000015 0.000001 0.000000 0.000000 48 H 0.000000 0.008002 0.000303 -0.000093 -0.000016 -0.000017 31 32 33 34 35 36 1 S -0.000025 0.000000 0.000000 0.001194 -0.002109 -0.030052 2 F 0.279389 0.000000 0.000110 0.000001 0.016081 0.000000 3 F 0.000107 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.002915 0.000002 0.000010 0.278421 0.003488 0.000000 5 N -0.001149 0.005530 -0.042944 -0.000489 0.000021 0.000000 6 N -0.000015 -0.048862 0.003752 0.001984 -0.000002 0.000000 7 N 0.000037 -0.042569 -0.030921 0.000003 0.000000 0.000000 8 N 0.000005 0.000000 0.000000 0.056656 0.004162 0.004414 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000001 0.398111 0.005230 0.000015 0.000000 0.000000 11 C 0.000169 0.006015 0.384824 0.000033 -0.000002 0.000000 12 C -0.001299 -0.000147 0.001834 -0.001931 -0.002000 0.000000 13 C -0.057259 0.000002 -0.000169 -0.028352 -0.027426 0.000001 14 C -0.003801 0.000000 0.000005 -0.008864 0.359472 -0.000043 15 C -0.002438 0.000000 0.000000 0.000518 -0.034444 0.000001 16 C 0.000189 0.000000 0.000000 -0.006949 -0.033890 0.001947 17 C 0.000000 0.000000 0.000000 0.000470 0.000025 0.361088 18 C 0.000000 0.000000 0.000000 0.000219 0.000028 -0.006281 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 -0.000920 0.000003 -0.006308 21 C 0.000000 0.000000 0.000000 -0.000007 0.000000 0.002693 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000064 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000028 0.000000 0.000001 25 C 0.000000 0.000000 0.000000 0.000382 0.000000 -0.000179 26 C 0.401575 0.000000 0.000305 0.005882 -0.009852 0.000000 27 C -0.027644 0.000001 -0.000290 0.000150 -0.000300 0.000000 28 C -0.045343 0.000000 -0.000032 -0.000006 0.000011 0.000000 29 C -0.021606 0.000000 0.000051 0.000000 -0.000017 0.000000 30 C 0.501318 0.000000 0.000819 0.000003 0.000245 0.000000 31 C 4.676992 0.000000 0.002010 -0.000118 0.002330 0.000000 32 H 0.000000 0.553203 -0.000143 0.000000 0.000000 0.000000 33 H 0.002010 -0.000143 0.518640 -0.000002 -0.000002 0.000000 34 H -0.000118 0.000000 -0.000002 0.359715 0.000005 -0.000003 35 H 0.002330 0.000000 -0.000002 0.000005 0.589992 -0.000003 36 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 0.497869 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002094 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 0.001561 0.000000 -0.000006 41 H 0.005341 0.000000 0.000000 -0.000301 -0.000025 0.000000 42 H 0.003987 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.030600 0.000000 0.000015 0.000000 0.000002 0.000000 44 H 0.000616 0.000006 0.001174 0.000022 0.001048 0.000000 45 H 0.000134 -0.000015 -0.000097 0.002619 0.000169 -0.000001 46 H 0.000053 0.000000 0.000000 0.000121 0.005065 0.000000 47 H 0.000072 0.000000 0.000000 -0.000051 -0.003249 0.000000 48 H 0.001657 0.000000 0.000000 -0.000037 -0.003411 0.000000 37 38 39 40 41 42 1 S -0.000045 0.000000 0.000000 0.000047 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 -0.000016 -0.000019 3 F 0.000000 0.000000 0.000000 0.000000 -0.000893 -0.001150 4 O 0.000000 0.000000 0.000000 0.000090 0.016895 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000031 0.000000 6 N 0.000000 0.000000 0.000000 -0.000003 0.000014 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 8 N 0.000008 0.000001 0.000000 0.010652 0.000003 0.000000 9 N -0.000001 0.000556 0.000547 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000029 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 0.000516 0.000000 13 C 0.000000 0.000000 0.000000 -0.000029 -0.014505 0.000006 14 C 0.000000 0.000000 0.000000 -0.000007 0.000428 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000043 0.000000 16 C -0.000003 0.000000 0.000000 -0.000203 -0.000008 0.000000 17 C 0.005165 0.000004 0.000002 0.000349 0.000000 0.000000 18 C -0.011466 -0.000176 -0.000168 -0.012428 0.000000 0.000000 19 C -0.000219 -0.006535 -0.006644 -0.000206 0.000000 0.000000 20 C -0.036193 0.003076 0.003106 -0.038643 0.000000 0.000000 21 C 0.367842 -0.030165 0.000538 0.005095 0.000000 0.000000 22 C -0.034239 0.374127 0.004405 0.000529 0.000000 0.000000 23 C 0.003710 -0.041605 -0.042029 0.003821 0.000000 0.000000 24 C 0.000553 0.004363 0.374973 -0.037196 0.000000 0.000000 25 C 0.005107 0.000582 -0.030714 0.371989 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.033773 -0.000058 27 C 0.000000 0.000000 0.000000 0.000000 0.363665 0.005988 28 C 0.000000 0.000000 0.000000 0.000000 -0.038278 -0.033978 29 C 0.000000 0.000000 0.000000 0.000000 0.006105 0.367234 30 C 0.000000 0.000000 0.000000 0.000000 -0.000255 -0.033345 31 C 0.000000 0.000000 0.000000 0.000000 0.005341 0.003987 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 -0.000001 0.001561 -0.000301 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002094 -0.000001 0.000000 -0.000006 0.000000 0.000000 37 H 0.580051 -0.005139 0.000016 -0.000146 0.000000 0.000000 38 H -0.005139 0.567199 -0.000144 0.000015 0.000000 0.000000 39 H 0.000016 -0.000144 0.568004 -0.005041 0.000000 0.000000 40 H -0.000146 0.000015 -0.005041 0.571015 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.559413 -0.000135 42 H 0.000000 0.000000 0.000000 0.000000 -0.000135 0.565970 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005798 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 0.000064 0.000075 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 -0.000003 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000150 -0.000715 0.000101 0.002951 -0.000246 2 F 0.000006 0.014739 0.000135 -0.000005 -0.000003 0.000042 3 F -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003342 -0.002242 0.011259 0.000156 0.000019 5 N 0.000000 -0.032168 -0.032508 -0.000001 0.000001 0.000000 6 N 0.000000 0.003070 0.004423 0.000000 0.000000 0.000000 7 N 0.000000 0.000132 -0.000216 0.000000 0.000000 0.000000 8 N 0.000000 0.000171 0.002815 0.004461 -0.000336 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000238 0.000074 0.000000 0.000000 0.000000 11 C -0.000003 -0.001144 0.004139 0.000000 0.000000 0.000000 12 C 0.000005 0.358855 0.368783 0.000406 -0.000067 0.000061 13 C -0.000130 -0.028732 -0.032581 -0.006704 0.004323 -0.008258 14 C 0.000000 0.000806 -0.009562 -0.033485 -0.028968 -0.028330 15 C 0.000001 -0.000121 0.000047 0.382165 0.379667 0.378356 16 C 0.000000 0.000333 0.006406 -0.008590 -0.003113 0.005307 17 C 0.000000 0.000000 -0.000110 -0.000006 -0.000106 0.000001 18 C 0.000000 -0.000010 0.000539 0.000028 -0.000026 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000029 -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 -0.000001 -0.000009 0.000000 0.000000 26 C 0.005995 -0.008888 0.005230 -0.001769 0.000076 0.008002 27 C 0.000248 -0.000190 -0.000085 0.000474 0.000015 0.000303 28 C 0.003322 0.000008 0.000001 0.000000 0.000001 -0.000093 29 C -0.031312 -0.000014 0.000000 -0.000001 0.000000 -0.000016 30 C 0.361530 0.000203 0.000000 0.000004 0.000000 -0.000017 31 C -0.030600 0.000616 0.000134 0.000053 0.000072 0.001657 32 H 0.000000 0.000006 -0.000015 0.000000 0.000000 0.000000 33 H 0.000015 0.001174 -0.000097 0.000000 0.000000 0.000000 34 H 0.000000 0.000022 0.002619 0.000121 -0.000051 -0.000037 35 H 0.000002 0.001048 0.000169 0.005065 -0.003249 -0.003411 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 0.000064 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000075 0.000003 -0.000003 42 H -0.005798 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.562842 0.000001 0.000000 0.000000 0.000000 -0.000001 44 H 0.000001 0.559025 -0.022847 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.022847 0.554167 -0.000010 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000010 0.575259 -0.028524 -0.026942 47 H 0.000000 -0.000001 -0.000003 -0.028524 0.582469 -0.027675 48 H -0.000001 -0.000006 -0.000005 -0.026942 -0.027675 0.576077 Mulliken charges: 1 1 S 0.293731 2 F -0.302898 3 F -0.306145 4 O -0.596667 5 N -0.258486 6 N -0.297751 7 N -0.505247 8 N -0.522432 9 N -0.532233 10 C 0.207707 11 C 0.278515 12 C -0.067955 13 C 0.266291 14 C -0.123924 15 C -0.310554 16 C 0.090678 17 C -0.342857 18 C 0.266844 19 C 0.255977 20 C 0.101578 21 C -0.132059 22 C -0.090757 23 C 0.092170 24 C -0.086918 25 C -0.122592 26 C -0.000787 27 C -0.162831 28 C 0.353135 29 C -0.143700 30 C -0.137813 31 C 0.312397 32 H 0.128867 33 H 0.155821 34 H 0.338029 35 H 0.134585 36 H 0.172705 37 H 0.122906 38 H 0.133846 39 H 0.133149 40 H 0.128678 41 H 0.135753 42 H 0.131298 43 H 0.133885 44 H 0.150700 45 H 0.151366 46 H 0.126528 47 H 0.122389 48 H 0.125076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293731 2 F -0.302898 3 F -0.306145 4 O -0.258638 5 N -0.258486 6 N -0.297751 7 N -0.505247 8 N -0.522432 9 N -0.532233 10 C 0.336573 11 C 0.434336 12 C 0.234111 13 C 0.266291 14 C 0.010662 15 C 0.063440 16 C 0.090678 17 C -0.170152 18 C 0.266844 19 C 0.255977 20 C 0.101578 21 C -0.009154 22 C 0.043088 23 C 0.092170 24 C 0.046231 25 C 0.006086 26 C -0.000787 27 C -0.027078 28 C 0.353135 29 C -0.012402 30 C -0.003929 31 C 0.312397 APT charges: 1 1 S -0.191496 2 F -0.655176 3 F -0.667771 4 O -0.936017 5 N -0.329774 6 N -0.311468 7 N -0.643856 8 N -0.754212 9 N -0.622129 10 C 0.296357 11 C 0.398364 12 C 0.315255 13 C 0.679684 14 C 0.009864 15 C 0.013435 16 C 0.497927 17 C -0.039626 18 C 0.127264 19 C 0.522765 20 C 0.376944 21 C -0.209841 22 C 0.091370 23 C -0.167185 24 C 0.111093 25 C -0.224038 26 C -0.035912 27 C -0.144605 28 C 0.685964 29 C -0.093216 30 C -0.042740 31 C 0.534996 32 H 0.062535 33 H 0.104386 34 H 0.549598 35 H 0.016431 36 H 0.125947 37 H 0.055095 38 H 0.055975 39 H 0.054994 40 H 0.084297 41 H 0.132900 42 H 0.076617 43 H 0.075737 44 H 0.027600 45 H 0.002637 46 H 0.015904 47 H -0.015348 48 H -0.017521 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.191496 2 F -0.655176 3 F -0.667771 4 O -0.386419 5 N -0.329774 6 N -0.311468 7 N -0.643856 8 N -0.754212 9 N -0.622129 10 C 0.358892 11 C 0.502750 12 C 0.345492 13 C 0.679684 14 C 0.026295 15 C -0.003531 16 C 0.497927 17 C 0.086321 18 C 0.127264 19 C 0.522765 20 C 0.376944 21 C -0.154746 22 C 0.147345 23 C -0.167185 24 C 0.166086 25 C -0.139740 26 C -0.035912 27 C -0.011705 28 C 0.685964 29 C -0.016600 30 C 0.032997 31 C 0.534996 Electronic spatial extent (au): = 100146.1226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2742 Y= 0.7274 Z= -3.0419 Tot= 11.7000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.6529 YY= -194.1160 ZZ= -230.1909 XY= -91.5432 XZ= -85.5638 YZ= -5.4037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3337 YY= 13.8706 ZZ= -22.2043 XY= -91.5432 XZ= -85.5638 YZ= -5.4037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -289.7171 YYY= -5071.5670 ZZZ= -3868.4604 XYY= -951.2193 XXY= -1662.2174 XXZ= -1203.7139 XZZ= -957.5025 YZZ= -1530.2498 YYZ= -1182.6832 XYZ= -529.4321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.5818 YYYY= -93337.6377 ZZZZ= -58571.7261 XXXY= -2109.6343 XXXZ= -2728.3000 YYYX= -11205.9083 YYYZ= -26861.5246 ZZZX= -11953.5794 ZZZY= -23551.9173 XXYY= -15984.0647 XXZZ= -10815.9872 YYZZ= -21410.8982 XXYZ= -8356.7169 YYXZ= -4713.6132 ZZXY= -5114.7391 N-N= 3.103031501608D+03 E-N=-1.040687769542D+04 KE= 1.781548223950D+03 Exact polarizability: 416.142 -76.786 260.305 46.166 -98.299 437.248 Approx polarizability: 527.681-106.380 311.107 36.221-103.513 499.031 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.4900 0.0011 0.0014 0.0018 2.5081 6.2743 Low frequencies --- 12.9665 21.0835 24.0562 Diagonal vibrational polarizability: 85.2084034 94.4790157 113.6149320 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 12.3729 20.7717 23.9564 Red. masses -- 8.4845 3.7915 7.2378 Frc consts -- 0.0008 0.0010 0.0024 IR Inten -- 0.2630 0.1781 0.2965 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 0.07 0.01 0.00 0.00 -0.01 0.10 0.05 2 9 0.00 -0.06 -0.04 -0.01 -0.02 -0.01 -0.05 -0.07 -0.13 3 9 0.05 -0.06 0.03 0.03 0.03 0.02 0.09 -0.07 0.08 4 8 0.04 0.05 0.05 0.01 0.00 0.00 -0.04 0.07 0.06 5 7 -0.06 0.11 -0.07 -0.02 0.01 0.00 -0.06 0.02 0.04 6 7 0.00 0.18 -0.11 -0.02 0.02 0.00 -0.19 0.05 0.22 7 7 -0.17 0.20 -0.13 -0.05 0.04 0.01 0.08 -0.10 0.12 8 7 0.03 0.00 0.04 0.01 -0.01 -0.01 -0.03 0.03 0.00 9 7 -0.08 -0.26 -0.03 -0.02 -0.05 -0.01 0.10 -0.03 -0.16 10 6 -0.08 0.23 -0.15 -0.03 0.04 0.00 -0.10 -0.02 0.26 11 6 -0.15 0.13 -0.08 -0.04 0.02 0.01 0.10 -0.07 -0.01 12 6 -0.01 0.04 -0.01 -0.01 -0.01 0.00 -0.10 0.07 -0.05 13 6 0.03 0.02 0.02 0.00 -0.01 0.00 -0.05 0.04 0.00 14 6 0.04 0.00 0.03 0.01 -0.02 -0.01 -0.04 0.02 0.00 15 6 0.07 -0.02 0.07 0.02 -0.02 -0.01 -0.02 0.01 0.02 16 6 0.04 0.04 0.04 0.00 -0.01 -0.01 -0.03 0.05 0.01 17 6 0.04 0.10 0.06 0.01 0.01 0.00 0.01 0.09 0.04 18 6 0.03 0.03 0.05 0.01 0.00 0.00 -0.01 0.05 0.01 19 6 -0.06 -0.20 -0.02 -0.01 -0.03 0.00 0.08 -0.02 -0.13 20 6 0.01 -0.02 0.03 0.01 0.01 0.00 0.01 0.03 -0.02 21 6 -0.03 -0.12 0.02 0.11 0.22 0.03 0.04 0.00 -0.02 22 6 -0.05 -0.18 0.00 0.10 0.21 0.03 0.06 -0.01 -0.05 23 6 -0.03 -0.14 0.00 0.00 -0.01 0.00 0.05 0.00 -0.09 24 6 0.00 -0.05 0.01 -0.10 -0.22 -0.04 0.02 0.02 -0.10 25 6 0.02 0.01 0.03 -0.09 -0.21 -0.04 0.00 0.04 -0.06 26 6 0.03 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 27 6 0.04 -0.02 0.03 0.01 0.01 0.01 0.02 -0.02 0.04 28 6 0.04 -0.06 0.01 0.02 0.02 0.01 0.06 -0.07 0.02 29 6 0.02 -0.10 -0.02 0.01 0.01 0.01 0.06 -0.12 -0.04 30 6 0.01 -0.10 -0.03 0.01 -0.01 0.00 0.02 -0.11 -0.09 31 6 0.01 -0.06 -0.02 0.00 -0.01 0.00 -0.01 -0.06 -0.08 32 1 -0.06 0.29 -0.19 -0.03 0.05 0.00 -0.17 -0.02 0.39 33 1 -0.21 0.09 -0.05 -0.05 0.02 0.01 0.22 -0.12 -0.15 34 1 0.03 0.05 0.05 0.01 0.00 0.00 -0.07 0.07 0.05 35 1 0.03 -0.02 0.01 0.00 -0.02 -0.01 -0.05 0.01 -0.01 36 1 0.05 0.15 0.07 0.02 0.01 0.01 0.03 0.12 0.06 37 1 -0.04 -0.16 0.03 0.20 0.41 0.05 0.05 -0.01 0.01 38 1 -0.08 -0.25 0.00 0.18 0.37 0.06 0.09 -0.04 -0.05 39 1 0.01 -0.02 0.01 -0.18 -0.39 -0.06 0.01 0.03 -0.13 40 1 0.05 0.08 0.04 -0.17 -0.36 -0.06 -0.03 0.06 -0.07 41 1 0.05 0.01 0.05 0.02 0.02 0.01 0.02 0.02 0.09 42 1 0.02 -0.13 -0.03 0.02 0.01 0.01 0.09 -0.15 -0.05 43 1 0.00 -0.13 -0.06 0.00 -0.01 0.00 0.02 -0.15 -0.14 44 1 -0.05 -0.01 -0.01 -0.02 -0.02 0.00 -0.05 0.09 -0.15 45 1 0.03 0.06 0.00 -0.01 -0.01 0.00 -0.20 0.11 -0.05 46 1 0.08 0.00 0.09 0.03 -0.01 0.00 -0.01 0.03 0.03 47 1 0.08 -0.04 0.08 0.03 -0.03 -0.01 -0.01 0.00 0.04 48 1 0.07 -0.05 0.06 0.03 -0.02 -0.01 -0.03 -0.01 0.02 4 5 6 A A A Frequencies -- 32.6233 35.8734 44.4853 Red. masses -- 8.3327 9.6658 7.6583 Frc consts -- 0.0052 0.0073 0.0089 IR Inten -- 1.9107 1.2556 0.3525 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.07 0.00 -0.05 0.07 0.07 0.06 0.23 0.02 2 9 -0.13 -0.16 -0.02 -0.07 -0.14 -0.05 0.04 0.00 0.04 3 9 -0.02 0.26 -0.07 0.23 0.27 0.19 -0.03 -0.02 -0.07 4 8 0.05 0.04 -0.08 -0.08 -0.11 0.01 0.02 -0.10 -0.06 5 7 0.01 -0.04 -0.02 -0.01 -0.06 -0.07 -0.03 -0.09 0.05 6 7 -0.07 -0.02 0.08 0.06 -0.09 -0.15 0.02 -0.15 -0.03 7 7 0.10 -0.14 -0.02 -0.02 -0.09 -0.18 -0.15 0.10 0.22 8 7 0.07 -0.01 0.00 -0.08 -0.04 0.02 -0.03 -0.13 -0.07 9 7 -0.15 -0.13 0.13 0.11 0.08 -0.09 0.05 0.12 -0.02 10 6 0.00 -0.08 0.08 0.04 -0.10 -0.22 -0.05 -0.04 0.07 11 6 0.11 -0.11 -0.08 -0.05 -0.07 -0.09 -0.13 0.06 0.21 12 6 -0.01 -0.01 -0.06 -0.01 -0.06 0.00 0.00 -0.13 0.02 13 6 0.01 -0.01 -0.06 -0.05 -0.07 0.01 0.02 -0.09 -0.04 14 6 0.06 -0.07 -0.03 -0.08 -0.02 0.03 0.02 -0.11 -0.07 15 6 0.12 -0.10 0.01 -0.13 -0.02 0.03 0.07 -0.13 -0.04 16 6 0.07 -0.02 -0.01 -0.07 -0.01 0.03 0.00 -0.05 -0.05 17 6 0.08 0.11 0.02 -0.04 0.06 0.07 0.04 0.23 0.03 18 6 0.07 0.05 0.02 -0.06 0.00 0.03 -0.01 0.02 -0.02 19 6 -0.10 -0.08 0.11 0.07 0.05 -0.06 0.03 0.07 -0.02 20 6 0.05 0.04 0.04 -0.04 -0.01 0.01 -0.03 -0.01 -0.02 21 6 0.00 0.03 0.03 -0.01 -0.03 0.01 -0.03 -0.04 -0.03 22 6 -0.05 -0.01 0.05 0.02 -0.02 -0.01 -0.02 -0.01 -0.03 23 6 -0.04 -0.03 0.08 0.02 0.02 -0.04 0.00 0.02 -0.02 24 6 0.01 0.00 0.10 -0.01 0.03 -0.04 -0.01 0.02 -0.03 25 6 0.06 0.03 0.07 -0.04 0.02 -0.02 -0.02 0.00 -0.02 26 6 -0.04 0.00 -0.06 -0.02 -0.05 0.02 0.02 -0.04 -0.02 27 6 -0.01 0.11 -0.07 0.06 0.05 0.09 0.00 -0.04 -0.05 28 6 -0.05 0.15 -0.06 0.14 0.14 0.12 -0.01 -0.01 -0.04 29 6 -0.12 0.08 -0.04 0.14 0.13 0.09 0.00 0.03 0.00 30 6 -0.15 -0.03 -0.03 0.06 0.02 0.03 0.02 0.03 0.03 31 6 -0.11 -0.06 -0.04 -0.01 -0.06 0.00 0.03 0.00 0.02 32 1 -0.04 -0.08 0.14 0.08 -0.13 -0.29 -0.03 -0.05 0.04 33 1 0.18 -0.14 -0.16 -0.10 -0.05 -0.03 -0.19 0.13 0.30 34 1 0.09 0.04 -0.07 -0.09 -0.10 0.02 0.02 -0.13 -0.08 35 1 0.02 -0.12 -0.05 -0.06 0.00 0.03 0.02 -0.12 -0.11 36 1 0.09 0.17 0.04 -0.02 0.11 0.09 0.06 0.39 0.08 37 1 -0.01 0.03 0.01 -0.02 -0.07 0.04 -0.04 -0.07 -0.02 38 1 -0.09 -0.03 0.04 0.04 -0.03 -0.01 -0.02 -0.02 -0.03 39 1 0.02 -0.01 0.12 -0.01 0.06 -0.07 0.00 0.05 -0.03 40 1 0.09 0.05 0.08 -0.06 0.03 -0.02 -0.02 0.01 -0.02 41 1 0.04 0.17 -0.09 0.06 0.08 0.11 -0.01 -0.07 -0.08 42 1 -0.15 0.11 -0.04 0.21 0.20 0.12 -0.01 0.06 0.01 43 1 -0.20 -0.08 -0.01 0.06 0.00 0.00 0.03 0.06 0.06 44 1 0.00 0.00 -0.09 -0.01 -0.05 0.02 -0.01 -0.14 0.05 45 1 -0.05 0.00 -0.06 0.03 -0.04 0.01 0.02 -0.18 0.00 46 1 0.14 -0.06 0.04 -0.15 -0.06 0.03 0.06 -0.12 0.02 47 1 0.14 -0.13 0.01 -0.15 0.01 0.03 0.06 -0.12 -0.07 48 1 0.13 -0.13 0.00 -0.12 -0.02 0.03 0.12 -0.15 -0.05 7 8 9 A A A Frequencies -- 60.5585 69.6393 77.4212 Red. masses -- 8.4358 5.7458 6.0739 Frc consts -- 0.0182 0.0164 0.0215 IR Inten -- 3.4230 0.1979 0.4710 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.12 0.02 0.00 0.01 0.01 0.06 0.02 0.10 2 9 0.01 0.02 0.06 -0.08 -0.12 -0.07 -0.01 0.07 -0.11 3 9 -0.05 0.00 -0.02 0.03 0.06 0.01 0.04 -0.04 0.02 4 8 0.04 0.06 0.04 0.01 0.04 0.00 -0.09 -0.02 -0.06 5 7 0.01 0.05 -0.01 0.08 0.04 0.02 -0.04 0.00 -0.04 6 7 -0.05 0.18 0.11 0.13 -0.09 -0.09 -0.07 -0.03 -0.02 7 7 0.07 -0.07 -0.17 0.05 0.11 0.15 -0.03 0.02 0.05 8 7 -0.02 -0.13 -0.03 0.01 0.03 0.01 0.04 -0.05 -0.05 9 7 0.12 0.33 0.09 0.03 0.11 0.04 -0.09 0.03 0.24 10 6 -0.01 0.11 0.01 0.11 -0.05 0.00 -0.06 -0.01 0.03 11 6 0.08 -0.10 -0.18 0.03 0.16 0.16 -0.02 0.02 0.00 12 6 0.02 0.04 0.02 0.05 0.07 0.00 -0.05 0.02 -0.07 13 6 0.03 0.03 0.03 0.02 0.06 0.01 -0.07 0.00 -0.05 14 6 0.04 0.01 0.01 0.00 0.09 0.03 -0.09 0.05 0.01 15 6 0.08 0.01 0.00 -0.06 0.11 0.01 -0.25 0.10 -0.05 16 6 0.02 -0.01 0.00 0.02 0.06 0.02 0.01 -0.01 0.01 17 6 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 0.11 -0.03 0.03 18 6 -0.05 -0.14 -0.04 -0.01 -0.04 -0.01 0.09 -0.06 -0.04 19 6 0.04 0.12 0.04 0.00 0.03 0.02 -0.01 -0.01 0.13 20 6 -0.08 -0.20 -0.04 -0.02 -0.07 -0.02 0.10 -0.07 -0.04 21 6 -0.08 -0.17 -0.04 -0.03 -0.06 -0.02 0.05 -0.05 -0.04 22 6 -0.06 -0.10 -0.02 -0.03 -0.04 -0.01 0.02 -0.03 0.00 23 6 -0.04 -0.07 0.00 -0.02 -0.03 0.00 0.04 -0.04 0.05 24 6 -0.07 -0.17 -0.01 -0.03 -0.07 -0.01 0.08 -0.07 0.06 25 6 -0.09 -0.24 -0.03 -0.03 -0.08 -0.01 0.11 -0.08 0.01 26 6 0.01 0.03 0.03 0.01 0.03 0.00 -0.05 -0.01 -0.06 27 6 0.00 0.02 0.01 0.04 0.09 0.02 -0.05 -0.04 -0.03 28 6 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.02 29 6 -0.04 0.01 0.02 -0.10 -0.16 -0.07 0.09 0.07 -0.02 30 6 -0.03 0.01 0.04 -0.12 -0.20 -0.09 0.08 0.10 -0.05 31 6 0.00 0.02 0.04 -0.06 -0.09 -0.05 0.00 0.05 -0.07 32 1 -0.05 0.18 0.07 0.14 -0.12 -0.06 -0.07 -0.03 0.06 33 1 0.14 -0.22 -0.30 -0.01 0.27 0.26 -0.01 0.04 -0.01 34 1 0.02 -0.01 0.00 0.01 0.05 0.00 -0.08 -0.03 -0.07 35 1 0.04 -0.01 0.00 0.01 0.12 0.07 -0.08 0.11 0.12 36 1 -0.03 0.03 -0.01 -0.03 -0.11 -0.04 0.16 -0.03 0.06 37 1 -0.09 -0.17 -0.05 -0.03 -0.05 -0.02 0.04 -0.04 -0.08 38 1 -0.04 -0.05 -0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 39 1 -0.06 -0.16 0.00 -0.03 -0.07 0.00 0.10 -0.07 0.10 40 1 -0.10 -0.28 -0.04 -0.03 -0.10 -0.02 0.15 -0.10 0.02 41 1 0.01 0.02 0.00 0.09 0.18 0.05 -0.09 -0.08 -0.02 42 1 -0.06 0.00 0.01 -0.14 -0.24 -0.10 0.15 0.11 -0.01 43 1 -0.04 0.01 0.05 -0.19 -0.31 -0.14 0.13 0.15 -0.06 44 1 0.00 0.02 0.04 0.08 0.10 -0.03 -0.04 0.03 -0.10 45 1 0.05 0.04 0.03 0.01 0.08 0.00 -0.09 0.03 -0.07 46 1 0.09 0.03 0.01 -0.07 0.09 -0.04 -0.26 0.05 -0.18 47 1 0.09 -0.01 -0.01 -0.07 0.13 0.04 -0.25 0.13 0.01 48 1 0.09 0.02 0.00 -0.10 0.13 0.02 -0.35 0.16 -0.03 10 11 12 A A A Frequencies -- 92.9149 107.5319 141.7495 Red. masses -- 5.2307 5.7292 6.0120 Frc consts -- 0.0266 0.0390 0.0712 IR Inten -- 0.0920 0.2153 5.0986 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 0.02 -0.09 0.03 -0.02 0.00 -0.10 -0.05 -0.09 0.01 3 9 0.00 0.07 -0.07 -0.01 -0.01 -0.08 -0.03 -0.03 0.01 4 8 0.00 -0.17 -0.07 0.01 0.05 -0.04 -0.01 -0.01 0.04 5 7 0.13 -0.06 -0.07 0.00 0.02 -0.09 0.06 0.00 -0.05 6 7 0.06 0.13 0.08 -0.03 -0.06 -0.07 0.04 0.00 -0.03 7 7 -0.02 0.14 0.07 0.03 0.04 0.08 0.03 0.06 0.04 8 7 -0.02 0.03 0.03 0.03 0.11 0.12 -0.04 0.09 0.00 9 7 0.02 -0.02 -0.05 0.17 0.07 -0.08 -0.24 0.07 0.23 10 6 -0.02 0.24 0.16 -0.01 -0.04 0.03 0.03 0.04 0.02 11 6 0.08 -0.05 -0.07 0.03 0.08 0.01 0.05 0.03 -0.01 12 6 0.14 -0.09 -0.03 -0.03 0.06 -0.13 0.03 0.03 -0.03 13 6 0.04 -0.09 -0.03 -0.02 0.01 -0.06 -0.01 -0.01 0.02 14 6 -0.02 0.02 0.02 0.02 -0.02 0.04 -0.01 -0.01 0.02 15 6 -0.20 0.03 0.01 0.08 -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 -0.03 0.01 0.02 -0.02 0.04 0.09 -0.01 0.01 -0.03 19 6 0.00 0.00 -0.02 0.04 -0.02 0.00 -0.02 0.02 -0.06 20 6 -0.02 0.01 0.02 -0.05 -0.02 0.09 0.03 0.00 -0.10 21 6 -0.01 0.01 0.02 -0.04 -0.05 0.10 0.06 -0.01 -0.10 22 6 -0.01 0.01 0.01 -0.03 -0.08 0.07 0.08 -0.01 -0.14 23 6 -0.01 0.01 0.00 -0.04 -0.08 0.05 0.07 0.00 -0.17 24 6 -0.02 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 0.02 -0.14 26 6 0.02 -0.08 -0.03 -0.04 -0.04 -0.09 -0.02 -0.04 0.01 27 6 0.01 -0.05 -0.06 -0.05 -0.06 -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 -0.01 0.03 0.00 0.08 0.15 -0.03 0.03 0.06 0.06 30 6 -0.01 -0.01 0.02 0.08 0.14 -0.03 0.02 0.04 0.05 31 6 0.01 -0.06 0.00 0.01 0.03 -0.07 -0.02 -0.03 0.02 32 1 -0.10 0.40 0.28 -0.03 -0.09 0.06 0.01 0.04 0.05 33 1 0.12 -0.17 -0.17 0.06 0.15 0.02 0.06 0.04 -0.01 34 1 0.00 -0.14 -0.06 0.06 0.12 0.00 -0.03 0.01 0.04 35 1 0.02 0.10 0.07 -0.01 -0.08 -0.01 -0.02 -0.07 -0.11 36 1 -0.04 -0.04 0.00 -0.08 -0.11 0.00 0.00 -0.11 0.00 37 1 -0.01 0.01 0.03 -0.03 -0.04 0.12 0.07 -0.01 -0.08 38 1 0.00 0.00 0.01 -0.02 -0.09 0.08 0.11 -0.03 -0.13 39 1 -0.02 0.02 -0.01 -0.09 -0.10 0.02 0.05 0.02 -0.19 40 1 -0.03 0.02 0.01 -0.09 -0.04 0.07 -0.01 0.03 -0.14 41 1 0.03 -0.05 -0.09 -0.08 -0.11 -0.12 -0.04 -0.07 0.00 42 1 -0.02 0.08 0.01 0.14 0.23 0.00 0.06 0.12 0.08 43 1 -0.02 0.00 0.05 0.12 0.22 -0.01 0.04 0.08 0.07 44 1 0.12 -0.09 0.03 0.01 0.07 -0.21 0.05 0.04 -0.05 45 1 0.20 -0.09 -0.02 -0.11 0.11 -0.12 0.02 0.07 -0.02 46 1 -0.26 -0.06 -0.04 0.09 -0.07 0.25 0.11 -0.10 0.39 47 1 -0.25 0.13 0.04 0.09 -0.12 0.19 0.11 -0.11 0.12 48 1 -0.21 0.05 0.01 0.10 -0.22 0.13 0.29 -0.28 0.13 13 14 15 A A A Frequencies -- 152.0813 159.6282 173.8600 Red. masses -- 8.4699 7.9243 7.3775 Frc consts -- 0.1154 0.1190 0.1314 IR Inten -- 8.2417 1.3313 1.9300 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 0.17 0.30 0.06 0.07 0.24 -0.02 -0.18 0.10 -0.14 3 9 0.12 0.18 0.03 0.08 0.12 0.05 0.01 -0.12 0.24 4 8 -0.01 -0.07 -0.08 -0.03 0.01 -0.03 -0.07 -0.04 -0.12 5 7 -0.04 -0.06 0.03 0.05 -0.01 -0.07 0.15 -0.09 -0.04 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 -0.05 -0.20 -0.05 0.07 0.05 -0.04 10 6 -0.05 -0.01 0.00 0.01 0.03 0.03 0.06 0.13 0.04 11 6 -0.07 -0.08 -0.01 0.06 0.02 -0.03 0.07 -0.06 -0.02 12 6 -0.01 -0.09 0.03 0.02 0.02 -0.05 0.10 -0.05 0.07 13 6 -0.01 -0.04 -0.03 -0.03 0.01 -0.02 -0.08 0.01 0.00 14 6 -0.02 -0.01 -0.01 -0.01 -0.03 0.02 -0.03 -0.06 -0.04 15 6 -0.02 -0.09 0.09 0.10 -0.11 0.12 0.15 -0.06 -0.06 16 6 -0.01 0.07 0.03 -0.04 -0.02 0.04 -0.01 -0.07 -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 -0.04 -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 -0.12 -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 -0.06 -0.06 0.03 24 6 -0.03 -0.11 -0.07 0.07 0.13 0.06 -0.02 -0.05 0.03 25 6 0.00 0.01 -0.03 0.00 -0.04 0.02 0.02 0.01 0.02 26 6 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.16 0.08 0.02 27 6 0.01 0.02 -0.03 -0.05 -0.01 -0.03 -0.13 0.05 0.09 28 6 0.01 -0.01 -0.04 -0.01 0.00 -0.03 -0.04 -0.01 0.10 29 6 -0.09 -0.19 -0.11 -0.05 -0.09 -0.08 0.02 0.00 0.02 30 6 -0.07 -0.15 -0.09 -0.04 -0.06 -0.09 -0.02 0.04 -0.05 31 6 0.03 0.04 -0.02 -0.01 0.04 -0.05 -0.13 0.08 -0.04 32 1 -0.05 0.03 0.00 -0.01 0.05 0.08 0.04 0.23 0.08 33 1 -0.08 -0.12 -0.01 0.08 0.03 -0.05 0.06 -0.12 -0.05 34 1 0.02 -0.01 -0.04 -0.03 -0.04 -0.06 -0.03 -0.06 -0.12 35 1 -0.01 -0.02 -0.06 -0.04 -0.09 -0.05 -0.07 -0.12 -0.07 36 1 0.04 0.01 0.03 -0.08 -0.16 -0.01 0.08 0.14 0.04 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 -0.08 -0.05 0.00 39 1 -0.06 -0.14 -0.09 0.10 0.18 0.08 -0.03 -0.07 0.05 40 1 0.00 0.06 -0.02 -0.02 -0.10 0.01 0.05 0.02 0.03 41 1 0.04 0.07 -0.01 -0.05 0.01 -0.02 -0.18 0.05 0.15 42 1 -0.15 -0.28 -0.14 -0.05 -0.13 -0.10 0.08 -0.03 0.01 43 1 -0.10 -0.19 -0.11 -0.04 -0.07 -0.11 0.02 0.04 -0.13 44 1 -0.04 -0.10 0.09 0.04 0.05 -0.05 0.10 0.01 0.20 45 1 0.04 -0.15 0.02 0.02 0.04 -0.04 0.21 -0.09 0.07 46 1 -0.08 -0.14 0.22 0.10 -0.08 0.28 0.22 0.05 -0.02 47 1 -0.08 -0.01 0.07 0.10 -0.11 0.09 0.22 -0.17 -0.10 48 1 0.09 -0.18 0.07 0.22 -0.21 0.09 0.16 -0.05 -0.05 16 17 18 A A A Frequencies -- 188.2043 202.7089 221.8983 Red. masses -- 5.0716 3.8154 1.3838 Frc consts -- 0.1058 0.0924 0.0401 IR Inten -- 1.7620 6.7892 0.1284 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 -0.03 -0.05 -0.02 -0.02 0.03 0.02 -0.01 2 9 0.07 0.04 0.15 -0.01 0.03 -0.06 0.00 0.00 0.01 3 9 0.03 0.08 0.08 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 0.03 -0.19 0.01 0.00 0.01 0.00 -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 0.00 0.00 -0.01 -0.02 -0.01 -0.01 8 7 0.00 -0.06 -0.04 -0.05 -0.08 0.08 0.04 0.05 0.02 9 7 0.02 0.04 0.00 -0.07 -0.01 0.16 -0.02 0.00 -0.02 10 6 -0.01 -0.01 0.05 0.01 0.01 0.00 -0.01 0.00 0.00 11 6 0.10 0.10 -0.07 0.00 -0.01 0.00 -0.02 -0.02 0.01 12 6 -0.04 0.11 -0.16 0.01 -0.01 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 0.01 0.01 0.01 0.02 15 6 0.02 0.02 -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 0.02 -0.08 0.09 0.06 0.00 -0.05 -0.03 18 6 0.02 0.04 0.00 -0.08 0.01 0.11 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 0.11 0.00 -0.01 -0.02 21 6 0.00 0.02 0.00 0.04 -0.05 0.13 -0.02 0.00 -0.02 22 6 -0.02 -0.02 -0.01 0.14 -0.05 0.03 -0.02 0.02 -0.01 23 6 -0.03 -0.04 -0.01 0.12 -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 -0.03 -0.11 0.01 0.00 0.02 -0.02 -0.02 -0.02 -0.01 27 6 -0.05 -0.14 0.01 0.01 0.03 -0.02 -0.03 -0.04 -0.01 28 6 -0.03 -0.05 0.05 0.01 0.02 -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 0.07 0.01 0.01 -0.04 0.00 0.00 0.00 31 6 -0.01 -0.05 0.07 0.01 0.02 -0.04 -0.01 -0.01 0.00 32 1 -0.06 -0.05 0.14 0.02 0.02 -0.01 0.00 0.01 -0.01 33 1 0.17 0.16 -0.10 0.00 -0.02 0.01 -0.03 -0.03 0.01 34 1 -0.08 0.03 0.11 0.03 0.02 0.00 0.03 0.02 -0.01 35 1 -0.04 -0.06 0.01 0.00 -0.03 0.06 0.00 0.01 0.03 36 1 0.06 0.16 0.04 -0.11 0.18 0.07 -0.02 -0.09 -0.05 37 1 0.01 0.03 0.00 0.06 -0.11 0.22 -0.02 0.00 -0.03 38 1 -0.03 -0.04 -0.01 0.22 -0.09 0.04 -0.02 0.02 -0.01 39 1 -0.02 -0.03 0.00 -0.03 0.05 -0.18 0.00 0.01 0.00 40 1 0.02 0.03 0.00 -0.17 0.05 0.01 0.00 -0.01 -0.02 41 1 -0.06 -0.15 0.01 0.01 0.04 -0.02 -0.03 -0.05 -0.01 42 1 -0.03 0.00 0.08 0.00 -0.01 -0.05 0.02 0.03 0.02 43 1 -0.02 -0.01 0.09 0.01 0.00 -0.04 0.01 0.01 0.01 44 1 0.02 0.13 -0.29 0.01 0.00 0.03 0.00 -0.02 0.03 45 1 -0.12 0.26 -0.12 0.02 -0.02 0.01 0.02 -0.05 0.01 46 1 0.16 0.16 -0.33 0.23 0.25 -0.43 0.29 0.30 -0.33 47 1 0.16 -0.16 0.00 0.23 -0.16 0.02 0.29 -0.30 0.43 48 1 -0.24 0.10 -0.09 -0.29 0.20 -0.08 -0.55 -0.01 0.04 19 20 21 A A A Frequencies -- 224.9939 252.5460 273.2652 Red. masses -- 4.6779 6.1539 7.6436 Frc consts -- 0.1395 0.2312 0.3363 IR Inten -- 2.2577 0.2012 1.1968 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.05 0.17 0.00 -0.04 0.03 -0.11 0.12 -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 0.02 4 8 -0.08 -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 0.01 0.06 6 7 0.04 0.02 0.02 0.09 0.09 0.11 0.02 0.02 0.04 7 7 0.01 0.01 -0.01 0.03 -0.02 -0.06 -0.01 -0.01 -0.02 8 7 -0.10 -0.03 -0.06 -0.01 -0.09 -0.02 -0.07 0.19 -0.05 9 7 0.06 0.04 -0.05 -0.03 0.04 -0.03 0.16 -0.11 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 0.02 -0.02 0.03 0.11 -0.03 -0.01 0.03 12 6 0.01 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 -0.02 14 6 -0.08 0.00 -0.02 0.03 -0.01 0.03 -0.06 0.09 -0.08 15 6 0.14 0.01 -0.05 -0.01 0.03 -0.02 0.14 0.08 -0.07 16 6 -0.14 -0.03 0.00 -0.01 -0.07 0.00 -0.09 0.16 -0.07 17 6 0.05 -0.01 0.09 0.03 0.03 0.04 -0.09 -0.01 -0.14 18 6 0.03 0.00 -0.03 0.01 -0.01 0.00 -0.04 0.05 -0.06 19 6 -0.06 -0.02 0.03 -0.05 0.00 -0.04 0.14 -0.08 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 -0.05 -0.01 22 6 -0.07 0.00 -0.01 -0.03 0.01 -0.02 0.09 -0.03 0.04 23 6 -0.07 -0.05 0.04 -0.05 -0.01 -0.03 0.12 -0.06 0.13 24 6 0.00 -0.03 0.05 -0.02 0.01 -0.02 0.07 -0.06 0.12 25 6 0.07 0.02 0.00 0.00 0.04 -0.02 0.07 -0.06 0.07 26 6 0.06 0.02 -0.01 -0.08 -0.13 -0.05 -0.02 -0.05 -0.02 27 6 0.08 0.06 -0.03 -0.19 -0.31 -0.14 -0.07 -0.16 -0.04 28 6 0.04 0.03 -0.05 -0.07 -0.11 -0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.05 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 -0.03 -0.04 -0.07 -0.05 -0.01 -0.04 0.00 32 1 0.04 0.03 -0.02 0.16 0.01 -0.17 0.03 0.01 -0.05 33 1 -0.01 -0.02 0.02 -0.09 0.02 0.17 -0.05 -0.03 0.05 34 1 -0.15 -0.06 0.03 0.07 0.04 0.01 -0.21 -0.07 0.02 35 1 -0.09 -0.04 -0.08 0.04 0.02 0.05 -0.06 0.05 -0.17 36 1 0.14 0.00 0.15 0.06 0.09 0.07 -0.14 -0.09 -0.18 37 1 0.01 0.09 -0.10 -0.01 0.05 -0.02 0.08 -0.07 0.02 38 1 -0.13 0.01 -0.02 -0.03 -0.01 -0.02 0.02 0.01 0.03 39 1 0.02 -0.05 0.10 -0.02 0.00 -0.01 0.06 -0.06 0.09 40 1 0.13 0.02 0.01 0.00 0.05 -0.02 0.15 -0.11 0.08 41 1 0.10 0.07 -0.04 -0.23 -0.39 -0.17 -0.10 -0.20 -0.05 42 1 -0.02 -0.03 -0.06 0.13 0.22 0.05 0.05 0.09 0.05 43 1 0.00 -0.02 -0.02 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 0.05 45 1 0.01 -0.01 0.03 -0.01 -0.07 0.05 -0.01 -0.04 0.00 46 1 0.39 0.32 -0.23 -0.11 -0.09 0.06 0.17 0.16 0.07 47 1 0.38 -0.31 0.09 -0.11 0.15 -0.16 0.16 0.01 -0.20 48 1 -0.16 0.05 -0.03 0.16 0.07 -0.01 0.28 0.07 -0.07 22 23 24 A A A Frequencies -- 284.9645 288.8433 295.2003 Red. masses -- 5.9101 4.6152 6.1318 Frc consts -- 0.2828 0.2269 0.3148 IR Inten -- 0.2882 0.7260 7.1331 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.09 0.07 -0.02 -0.06 -0.08 -0.02 -0.01 -0.09 2 9 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 0.04 -0.08 3 9 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.04 0.04 -0.09 4 8 0.00 0.01 0.00 -0.08 -0.10 -0.05 0.03 0.24 0.28 5 7 0.01 -0.07 -0.03 -0.04 0.18 0.09 0.11 -0.19 -0.02 6 7 0.01 -0.04 -0.02 -0.01 0.12 0.05 0.14 -0.07 -0.01 7 7 -0.05 0.00 0.01 0.12 0.01 -0.04 -0.10 0.02 0.01 8 7 0.06 0.18 0.06 -0.01 -0.03 -0.05 -0.02 -0.02 -0.05 9 7 -0.09 -0.12 -0.07 0.00 -0.06 0.00 0.04 -0.04 0.02 10 6 -0.03 0.00 0.01 0.08 -0.01 -0.03 0.01 0.07 0.01 11 6 -0.02 -0.06 -0.02 0.05 0.14 0.05 -0.02 -0.16 0.00 12 6 0.00 -0.02 -0.01 0.00 0.04 0.02 -0.03 0.03 0.02 13 6 0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.04 0.03 0.05 14 6 0.00 0.02 0.00 -0.05 -0.04 -0.03 -0.03 -0.02 -0.01 15 6 0.10 0.11 -0.11 -0.11 -0.17 0.12 -0.15 -0.11 0.10 16 6 0.00 0.03 0.02 -0.02 -0.05 -0.04 -0.02 -0.02 -0.04 17 6 0.10 0.15 0.10 0.05 0.19 0.02 0.01 0.11 -0.03 18 6 0.08 0.13 0.04 0.02 0.06 -0.01 0.00 0.03 -0.03 19 6 0.03 0.20 0.02 0.04 0.06 0.04 0.03 0.00 0.05 20 6 -0.03 -0.11 -0.04 -0.01 -0.03 -0.03 0.01 -0.01 -0.03 21 6 -0.11 -0.18 -0.06 -0.02 -0.08 -0.03 0.01 -0.03 -0.03 22 6 -0.03 0.03 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 23 6 0.06 0.22 0.02 0.05 0.07 0.03 0.03 0.01 0.04 24 6 -0.01 0.00 0.00 0.01 -0.02 0.02 0.02 -0.02 0.03 25 6 -0.07 -0.20 -0.06 -0.01 -0.08 -0.01 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 -0.04 -0.01 0.03 0.05 0.02 0.03 0.02 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 -0.04 0.04 0.03 0.11 -0.10 -0.08 0.00 0.21 0.02 33 1 -0.03 -0.08 -0.02 0.06 0.20 0.07 -0.08 -0.25 0.00 34 1 0.03 0.07 0.04 -0.10 -0.10 -0.05 -0.09 0.16 0.22 35 1 0.00 0.02 0.00 -0.06 -0.07 -0.04 -0.02 -0.01 -0.02 36 1 0.13 0.13 0.12 0.07 0.31 0.06 0.01 0.18 -0.01 37 1 -0.17 -0.29 -0.11 -0.05 -0.14 -0.04 0.00 -0.05 -0.04 38 1 -0.04 0.05 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 39 1 0.00 -0.01 0.03 0.01 -0.03 0.02 0.02 -0.03 0.03 40 1 -0.12 -0.30 -0.07 -0.01 -0.13 -0.01 0.05 -0.06 0.01 41 1 -0.03 -0.05 -0.02 0.04 0.06 0.02 0.04 0.04 0.02 42 1 0.01 0.02 0.01 -0.02 -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 0.00 44 1 0.01 0.00 -0.01 -0.04 -0.01 0.03 0.10 0.19 -0.01 45 1 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.12 0.06 0.02 46 1 0.05 0.06 -0.03 -0.05 -0.09 0.06 -0.15 -0.12 0.06 47 1 0.04 0.11 -0.34 -0.04 -0.20 0.40 -0.14 -0.07 0.32 48 1 0.29 0.23 -0.07 -0.34 -0.34 0.07 -0.31 -0.25 0.06 25 26 27 A A A Frequencies -- 316.1230 341.7240 377.6572 Red. masses -- 7.4011 8.5665 4.1060 Frc consts -- 0.4358 0.5894 0.3450 IR Inten -- 5.5551 5.3745 5.6733 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.01 0.06 0.08 -0.02 0.00 0.01 0.06 0.07 2 9 0.03 -0.07 0.13 0.18 -0.20 0.28 0.00 0.06 0.00 3 9 0.06 -0.09 0.14 0.08 -0.07 0.06 -0.03 -0.05 0.02 4 8 0.31 0.25 -0.22 -0.23 0.16 -0.14 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 -0.03 -0.02 -0.02 0.12 0.00 0.06 0.08 0.06 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 -0.01 0.02 0.14 0.04 9 7 0.06 -0.04 0.03 -0.04 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 0.01 -0.01 -0.02 -0.09 0.05 0.00 0.01 0.06 12 6 0.03 -0.05 -0.02 -0.07 0.11 0.00 -0.04 0.04 -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 0.03 -0.06 -0.16 -0.19 16 6 -0.11 0.01 -0.03 0.04 -0.03 -0.01 -0.01 -0.01 -0.03 17 6 -0.03 0.06 0.04 0.03 -0.03 0.00 -0.02 -0.15 -0.03 18 6 -0.04 0.02 -0.03 0.02 -0.03 0.00 0.02 0.03 0.01 19 6 0.03 -0.02 0.07 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 0.01 0.02 21 6 0.03 -0.01 -0.05 -0.02 0.00 0.08 -0.01 -0.01 0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 -0.01 -0.02 0.01 23 6 0.03 -0.02 0.05 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 0.00 25 6 0.04 -0.02 0.00 -0.06 0.03 0.02 -0.03 -0.02 0.00 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.11 -0.02 -0.05 -0.02 27 6 -0.02 0.03 -0.03 0.00 0.03 -0.05 0.03 0.06 0.02 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 0.02 0.07 0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 0.01 0.05 0.02 30 6 -0.03 0.02 0.00 -0.03 0.05 -0.09 -0.04 -0.04 0.00 31 6 -0.03 0.01 0.00 0.01 0.02 -0.09 -0.04 -0.06 -0.01 32 1 -0.02 -0.03 0.02 0.06 0.15 -0.05 0.10 0.05 -0.09 33 1 0.02 0.02 -0.02 -0.09 -0.16 0.07 -0.04 0.00 0.10 34 1 0.47 0.19 -0.24 -0.12 0.20 -0.10 -0.01 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 0.02 0.09 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 0.11 -0.01 0.00 0.03 38 1 -0.05 0.03 -0.02 0.06 -0.03 0.04 0.00 -0.05 0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 -0.01 0.00 -0.01 40 1 0.10 -0.05 0.01 -0.11 0.06 0.02 -0.05 -0.04 0.00 41 1 -0.01 0.05 -0.03 0.00 0.03 -0.04 0.04 0.08 0.02 42 1 -0.03 0.03 -0.01 0.03 0.02 -0.07 0.00 0.06 0.02 43 1 -0.02 0.02 -0.01 0.00 0.05 -0.13 -0.05 -0.05 0.00 44 1 -0.03 -0.09 0.07 0.06 0.30 0.06 0.09 0.10 -0.36 45 1 0.12 -0.13 -0.03 -0.16 0.02 -0.04 -0.33 0.16 -0.10 46 1 -0.09 -0.07 -0.17 0.00 0.02 0.19 -0.10 -0.23 -0.29 47 1 -0.08 -0.02 0.14 0.00 -0.03 -0.05 -0.10 -0.11 -0.21 48 1 -0.28 -0.06 -0.03 0.15 -0.09 0.01 -0.10 -0.06 -0.17 28 29 30 A A A Frequencies -- 389.4184 396.5442 404.0954 Red. masses -- 4.6314 2.8523 5.8208 Frc consts -- 0.4138 0.2643 0.5600 IR Inten -- 3.8992 5.5238 7.6653 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 0.02 0.02 0.01 0.01 0.00 -0.01 2 9 0.05 0.11 0.03 0.03 0.04 0.02 0.09 -0.05 0.01 3 9 -0.05 -0.10 0.00 -0.03 -0.01 -0.09 0.04 -0.11 0.20 4 8 0.02 -0.06 -0.03 -0.03 0.09 -0.01 -0.01 -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 -0.04 -0.05 0.00 -0.03 7 7 -0.05 -0.02 -0.02 0.04 0.01 0.03 0.03 0.00 0.02 8 7 -0.02 -0.08 -0.01 0.02 0.03 0.00 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 -0.01 -0.03 0.01 11 6 -0.04 -0.04 0.03 0.04 0.05 -0.03 0.02 0.04 -0.02 12 6 -0.01 0.05 -0.11 0.03 -0.06 0.15 0.05 -0.08 0.08 13 6 0.04 -0.01 0.00 -0.06 0.03 0.00 0.05 -0.04 0.04 14 6 0.03 0.09 0.07 -0.04 -0.03 -0.02 0.03 -0.01 0.00 15 6 0.06 0.12 0.09 -0.02 -0.03 -0.04 -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 0.09 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 -0.02 -0.01 0.01 0.01 0.02 0.00 -0.01 21 6 0.01 0.01 -0.03 -0.01 0.00 0.02 0.01 0.01 -0.01 22 6 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 23 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 25 6 0.03 0.01 -0.01 -0.02 0.00 0.01 0.01 -0.02 -0.01 26 6 -0.04 -0.09 -0.03 -0.03 -0.02 -0.01 0.02 0.00 -0.03 27 6 0.02 0.05 0.00 0.01 -0.04 0.03 -0.09 0.09 -0.16 28 6 0.07 0.15 0.04 0.07 0.03 0.06 -0.10 0.14 -0.15 29 6 0.09 0.19 0.06 0.10 0.08 0.08 -0.06 0.16 -0.21 30 6 -0.11 -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 -0.10 -0.04 0.02 -0.02 -0.08 32 1 0.00 0.04 -0.04 -0.02 -0.06 0.06 -0.02 -0.07 0.04 33 1 -0.08 -0.08 0.04 0.09 0.09 -0.06 0.05 0.08 -0.04 34 1 0.03 -0.05 -0.03 0.02 0.10 0.00 -0.23 -0.10 0.20 35 1 0.05 0.13 0.09 -0.06 -0.06 -0.02 0.05 0.01 0.00 36 1 0.00 0.18 0.05 0.00 -0.08 -0.03 -0.03 -0.02 -0.01 37 1 0.01 0.01 -0.04 0.00 -0.01 0.03 0.02 0.04 -0.03 38 1 0.00 0.05 -0.01 0.00 -0.03 0.01 -0.03 -0.03 -0.01 39 1 0.02 0.00 0.02 -0.01 0.00 -0.01 0.03 0.02 0.02 40 1 0.06 0.02 0.00 -0.03 -0.01 0.00 0.01 -0.05 -0.01 41 1 0.03 0.04 -0.02 -0.03 -0.07 0.07 -0.01 0.07 -0.31 42 1 0.14 0.31 0.10 0.18 0.15 0.11 -0.12 0.23 -0.20 43 1 -0.15 -0.22 -0.05 -0.05 -0.17 -0.10 -0.15 0.00 0.00 44 1 0.11 0.08 -0.39 -0.15 -0.12 0.56 -0.09 -0.16 0.30 45 1 -0.31 0.17 -0.11 0.47 -0.27 0.14 0.31 -0.19 0.08 46 1 0.07 0.15 0.13 -0.02 -0.04 -0.02 -0.02 -0.03 -0.04 47 1 0.07 0.09 0.06 -0.02 -0.03 -0.06 -0.02 0.01 0.00 48 1 0.09 0.11 0.09 0.01 -0.02 -0.03 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 409.3088 438.0272 464.1679 Red. masses -- 2.9871 5.5439 12.8506 Frc consts -- 0.2949 0.6267 1.6313 IR Inten -- 0.1191 1.6840 1.7371 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 -0.01 0.00 2 9 0.00 0.00 0.00 0.03 -0.01 0.02 -0.35 0.11 0.26 3 9 0.00 0.00 -0.01 0.00 0.01 -0.04 0.40 -0.15 -0.21 4 8 0.00 0.00 -0.01 -0.06 0.02 -0.04 -0.02 -0.03 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 0.01 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 -0.01 0.00 0.00 0.05 0.25 -0.01 0.01 0.01 9 7 0.00 -0.01 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 0.01 -0.01 -0.02 0.01 0.03 0.02 -0.03 -0.03 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 0.08 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 -0.07 0.10 0.01 0.03 0.00 17 6 0.00 0.02 0.00 -0.15 0.07 0.10 0.01 0.02 0.02 18 6 0.00 0.00 0.00 -0.11 -0.02 0.16 0.00 -0.01 0.01 19 6 0.01 0.01 0.00 -0.16 -0.07 0.07 -0.02 -0.03 -0.01 20 6 0.00 0.00 0.00 0.06 -0.15 -0.11 -0.01 -0.04 0.00 21 6 0.09 0.18 0.03 0.07 0.01 -0.14 0.00 0.00 0.00 22 6 -0.09 -0.19 -0.03 0.00 0.09 -0.06 0.01 0.02 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 0.02 0.02 0.01 0.02 0.00 25 6 -0.09 -0.19 -0.03 0.16 -0.04 -0.09 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.07 0.07 -0.08 27 6 0.00 0.00 0.01 0.01 0.03 0.03 -0.04 0.09 -0.19 28 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.26 -0.05 -0.26 29 6 0.00 -0.01 0.01 0.01 -0.04 -0.01 0.06 -0.04 0.01 30 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.00 -0.04 0.11 31 6 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.27 0.10 0.17 32 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 -0.01 33 1 0.00 -0.01 0.00 0.02 0.02 0.01 -0.01 0.01 0.01 34 1 0.01 0.00 -0.01 0.10 0.20 0.08 -0.21 -0.08 0.09 35 1 0.00 0.01 0.01 -0.05 -0.17 0.15 0.02 0.02 -0.02 36 1 0.00 -0.01 0.00 -0.29 0.09 0.02 0.00 0.03 0.02 37 1 0.20 0.41 0.06 0.08 0.13 -0.24 0.01 0.02 0.00 38 1 -0.19 -0.40 -0.06 -0.02 0.22 -0.05 0.03 0.05 0.01 39 1 0.20 0.41 0.06 0.20 0.09 0.14 0.03 0.05 0.01 40 1 -0.19 -0.39 -0.06 0.26 0.00 -0.07 0.01 0.02 0.00 41 1 0.00 0.00 0.01 0.02 0.07 0.06 -0.15 0.08 -0.01 42 1 0.00 -0.01 0.01 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 0.11 -0.04 -0.09 44 1 0.01 0.01 -0.02 -0.03 0.03 0.09 -0.01 -0.04 0.04 45 1 -0.02 0.01 -0.01 0.03 -0.01 0.03 0.06 -0.09 -0.04 46 1 0.01 0.01 0.02 -0.04 -0.10 -0.17 0.00 0.00 0.00 47 1 0.01 0.01 0.01 -0.05 0.00 -0.20 0.00 0.01 0.02 48 1 0.00 0.00 0.01 0.03 0.15 -0.02 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 473.3426 480.4189 535.9388 Red. masses -- 5.3931 3.4536 7.1398 Frc consts -- 0.7119 0.4696 1.2083 IR Inten -- 3.3430 2.5795 10.3790 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 0.14 -0.05 0.06 2 9 0.00 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.04 3 9 0.03 0.00 -0.02 0.00 -0.01 -0.01 0.04 -0.02 0.00 4 8 0.00 0.01 -0.02 -0.01 -0.03 -0.03 -0.02 0.00 -0.06 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 0.01 -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 0.00 8 7 -0.04 -0.11 0.05 -0.02 -0.02 0.04 0.02 0.00 0.03 9 7 -0.05 -0.10 -0.04 -0.01 -0.02 -0.02 0.20 -0.13 0.17 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 0.03 -0.03 0.00 0.05 14 6 0.00 -0.01 0.09 0.03 -0.03 -0.01 -0.04 -0.03 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 0.03 0.01 -0.03 0.01 0.01 -0.06 0.00 17 6 -0.09 -0.10 -0.02 -0.04 -0.02 0.02 -0.07 -0.01 0.05 18 6 -0.02 0.05 0.07 -0.02 0.01 0.04 -0.10 0.06 -0.04 19 6 0.08 0.29 0.08 0.00 0.06 0.02 0.15 -0.09 0.20 20 6 0.16 0.25 0.01 0.04 0.04 0.00 -0.16 0.10 -0.15 21 6 0.04 0.03 -0.04 0.02 0.01 -0.02 -0.08 0.07 -0.20 22 6 -0.08 -0.16 -0.05 -0.02 -0.03 -0.01 -0.05 0.05 -0.20 23 6 0.03 0.08 0.01 0.00 0.02 0.00 0.06 -0.04 0.05 24 6 -0.04 -0.19 -0.03 0.00 -0.04 -0.01 -0.16 0.08 -0.04 25 6 0.07 0.02 -0.03 0.03 0.00 -0.01 -0.17 0.10 -0.07 26 6 -0.06 -0.06 -0.02 0.10 0.18 0.07 0.03 -0.03 0.05 27 6 0.02 0.06 0.01 -0.08 -0.14 -0.06 0.00 0.02 -0.05 28 6 0.01 -0.02 -0.03 0.04 0.07 0.02 -0.01 0.02 -0.06 29 6 -0.01 -0.04 -0.03 0.05 0.08 0.03 -0.03 0.03 -0.03 30 6 0.04 0.05 0.01 -0.08 -0.15 -0.05 0.02 -0.04 0.07 31 6 -0.05 -0.05 -0.02 0.11 0.19 0.07 0.04 -0.04 0.06 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 0.01 -0.01 -0.02 34 1 0.06 0.04 0.01 -0.02 -0.09 -0.07 0.23 0.26 0.12 35 1 -0.01 -0.01 0.13 0.01 -0.04 0.00 -0.06 -0.04 0.07 36 1 -0.15 -0.09 -0.05 -0.07 -0.02 0.00 -0.07 -0.05 0.04 37 1 -0.05 -0.12 -0.10 0.00 -0.02 -0.04 -0.05 0.06 -0.12 38 1 -0.21 -0.38 -0.09 -0.04 -0.07 -0.02 -0.21 0.14 -0.23 39 1 -0.14 -0.43 -0.03 -0.01 -0.09 0.01 -0.21 0.13 -0.21 40 1 0.02 -0.14 -0.05 0.03 -0.03 -0.02 -0.11 0.06 -0.06 41 1 0.08 0.17 0.06 -0.26 -0.45 -0.17 0.04 0.02 -0.12 42 1 -0.01 -0.02 -0.02 0.01 0.02 0.00 -0.12 0.09 -0.02 43 1 0.12 0.17 0.04 -0.28 -0.49 -0.18 -0.03 -0.04 0.15 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 0.00 -0.14 0.15 0.03 -0.05 0.10 0.06 46 1 0.01 0.05 0.03 -0.03 -0.07 -0.05 0.01 0.02 0.02 47 1 0.01 0.03 -0.02 -0.03 -0.01 0.05 0.01 -0.03 -0.04 48 1 0.04 0.10 0.06 -0.07 -0.05 -0.01 0.02 0.03 0.02 37 38 39 A A A Frequencies -- 542.0110 568.3797 568.6986 Red. masses -- 4.6416 3.8001 5.9197 Frc consts -- 0.8034 0.7233 1.1280 IR Inten -- 19.5234 5.3660 1.9048 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.04 0.03 0.03 -0.02 -0.01 -0.02 0.01 0.00 2 9 0.00 -0.05 0.11 -0.02 0.01 -0.05 0.02 -0.01 0.04 3 9 -0.08 0.05 -0.03 -0.01 -0.04 0.02 0.01 0.02 -0.02 4 8 0.04 -0.03 0.14 -0.02 0.07 0.02 0.01 -0.05 -0.02 5 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.01 0.02 0.02 0.00 0.04 0.04 0.00 -0.02 -0.03 7 7 0.00 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 0.01 0.01 8 7 -0.03 -0.02 0.02 -0.01 0.00 0.01 0.01 0.02 0.02 9 7 0.05 -0.05 0.04 -0.05 -0.04 0.02 -0.07 -0.02 0.11 10 6 0.00 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 11 6 -0.02 0.02 0.02 -0.01 0.03 0.04 0.01 -0.02 -0.03 12 6 0.06 -0.08 -0.10 0.03 -0.10 -0.10 -0.03 0.08 0.08 13 6 0.06 -0.02 -0.09 -0.04 -0.04 -0.11 0.02 0.02 0.09 14 6 0.09 0.02 -0.03 -0.08 0.02 -0.01 0.06 -0.04 0.03 15 6 0.01 0.01 -0.01 0.01 0.03 0.01 0.00 -0.03 -0.01 16 6 0.03 0.07 0.01 0.00 0.05 0.02 0.01 -0.02 0.02 17 6 -0.03 0.01 0.05 -0.01 0.04 0.03 0.00 0.02 0.01 18 6 -0.05 -0.01 0.00 -0.03 -0.05 0.00 0.00 -0.01 -0.01 19 6 0.05 0.01 0.07 0.14 0.12 -0.09 0.33 0.00 -0.33 20 6 -0.04 0.03 -0.04 -0.01 -0.07 -0.03 0.03 -0.05 -0.10 21 6 -0.01 0.03 -0.05 0.04 0.03 -0.01 0.05 0.01 -0.07 22 6 -0.02 0.00 -0.06 -0.04 -0.02 0.05 -0.11 0.01 0.14 23 6 0.01 -0.02 0.01 -0.07 -0.09 0.01 -0.11 -0.04 0.10 24 6 -0.05 0.01 -0.02 -0.05 -0.02 0.04 -0.15 0.03 0.13 25 6 -0.04 0.04 -0.02 0.04 0.04 -0.01 0.05 0.02 -0.06 26 6 -0.08 0.06 -0.11 0.00 -0.12 -0.06 -0.01 0.07 0.05 27 6 -0.01 -0.03 0.10 0.04 -0.05 -0.03 -0.04 0.04 0.02 28 6 0.04 -0.02 0.13 0.08 0.17 0.05 -0.05 -0.10 -0.04 29 6 0.08 -0.07 0.04 -0.07 -0.04 0.03 0.05 0.02 -0.03 30 6 -0.04 0.09 -0.19 -0.02 0.00 0.08 0.02 0.00 -0.06 31 6 -0.07 0.14 -0.14 0.08 0.07 0.07 -0.05 -0.04 -0.05 32 1 0.01 -0.02 -0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 33 1 -0.03 0.03 0.05 -0.02 0.06 0.07 0.02 -0.04 -0.05 34 1 -0.29 -0.29 -0.05 0.08 0.34 0.17 0.00 -0.17 -0.08 35 1 0.11 0.04 -0.05 -0.09 0.02 0.00 0.06 -0.05 0.03 36 1 -0.03 0.05 0.05 -0.03 0.07 0.03 0.00 -0.02 0.00 37 1 0.00 0.03 -0.03 0.10 0.20 -0.03 0.06 0.17 -0.20 38 1 -0.07 0.02 -0.07 -0.01 0.13 0.06 -0.21 0.18 0.13 39 1 -0.06 0.02 -0.06 0.03 0.10 0.10 -0.07 0.08 0.26 40 1 -0.02 0.03 -0.02 0.15 0.17 0.02 0.23 0.05 -0.03 41 1 -0.14 -0.08 0.25 -0.02 -0.18 -0.11 0.00 0.12 0.07 42 1 0.27 -0.26 0.00 -0.27 -0.28 -0.07 0.18 0.16 0.02 43 1 0.05 0.05 -0.41 -0.14 -0.17 0.06 0.10 0.10 -0.06 44 1 0.03 -0.11 -0.06 -0.03 -0.10 0.10 0.02 0.08 -0.07 45 1 0.07 -0.16 -0.13 0.15 -0.27 -0.14 -0.12 0.21 0.11 46 1 -0.02 -0.05 -0.06 0.05 0.11 0.08 -0.04 -0.10 -0.10 47 1 -0.02 0.07 0.05 0.04 -0.05 -0.08 -0.04 0.03 0.01 48 1 -0.04 0.00 -0.01 0.09 0.04 0.01 -0.06 0.03 0.00 40 41 42 A A A Frequencies -- 569.8534 582.2201 598.1764 Red. masses -- 4.5090 4.4902 1.3091 Frc consts -- 0.8627 0.8968 0.2760 IR Inten -- 14.7308 4.4690 190.2567 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.02 0.09 -0.04 0.01 -0.02 0.01 0.01 2 9 0.00 0.03 -0.02 -0.01 0.03 -0.05 -0.01 0.00 0.02 3 9 0.01 0.02 0.03 0.00 0.00 0.05 0.00 0.01 0.00 4 8 -0.04 -0.01 -0.01 -0.05 0.03 0.01 -0.01 -0.05 0.01 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 7 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 8 7 -0.04 0.01 0.02 -0.11 -0.05 0.05 0.01 0.00 -0.01 9 7 -0.03 -0.08 -0.05 0.00 0.06 0.02 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.04 0.03 0.03 -0.03 -0.06 0.03 -0.02 -0.02 13 6 0.03 0.07 -0.02 0.03 0.06 -0.12 0.02 0.00 -0.01 14 6 0.05 0.04 -0.11 0.01 0.08 -0.14 -0.01 0.02 -0.02 15 6 -0.01 -0.06 -0.06 -0.01 -0.03 -0.04 0.00 0.01 0.02 16 6 0.03 0.12 -0.01 0.01 0.12 -0.02 0.00 -0.07 -0.04 17 6 -0.01 0.05 0.06 -0.09 -0.01 0.10 0.01 0.00 -0.01 18 6 -0.05 -0.08 0.00 -0.09 -0.03 0.07 0.01 0.01 -0.01 19 6 0.01 0.26 0.13 -0.02 -0.15 -0.11 0.00 0.01 0.00 20 6 -0.06 -0.11 0.02 0.09 0.10 -0.01 0.00 -0.01 0.00 21 6 0.03 0.06 0.04 0.05 -0.03 -0.03 0.00 0.00 0.00 22 6 0.02 -0.05 -0.04 -0.02 0.00 0.06 0.00 0.00 0.00 23 6 -0.06 -0.17 -0.06 0.04 0.15 0.06 0.00 -0.01 0.00 24 6 0.03 -0.06 -0.04 -0.03 0.01 0.04 0.00 0.00 0.00 25 6 0.03 0.07 0.03 0.03 -0.04 -0.05 0.00 0.00 0.00 26 6 0.08 0.08 0.02 0.11 0.04 -0.04 0.02 0.05 0.00 27 6 0.04 0.01 0.00 0.09 -0.02 -0.01 0.01 0.00 0.01 28 6 -0.09 -0.15 -0.05 -0.06 -0.09 -0.02 -0.03 -0.06 -0.01 29 6 0.00 0.05 0.04 -0.04 0.04 0.09 0.02 0.02 0.01 30 6 -0.03 -0.02 0.03 -0.06 -0.01 0.07 -0.02 0.00 -0.04 31 6 -0.04 -0.10 -0.01 -0.01 -0.05 0.02 -0.01 0.02 -0.02 32 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 33 1 0.00 -0.04 -0.03 -0.02 0.00 0.02 -0.01 0.00 0.00 34 1 -0.12 -0.09 -0.07 -0.12 0.09 0.02 0.32 0.76 0.50 35 1 0.04 0.01 -0.15 0.00 0.06 -0.16 -0.01 0.02 0.01 36 1 -0.03 0.12 0.07 -0.17 0.15 0.09 0.01 -0.04 -0.01 37 1 0.16 0.30 0.12 -0.10 -0.27 -0.12 0.01 0.01 0.01 38 1 0.17 0.15 0.00 -0.19 -0.24 0.02 0.01 0.01 0.01 39 1 0.12 0.17 -0.04 -0.12 -0.25 0.07 0.01 0.01 0.00 40 1 0.11 0.34 0.06 -0.04 -0.30 -0.08 0.00 0.01 0.00 41 1 0.12 0.13 0.03 0.14 0.04 -0.01 0.02 0.03 0.03 42 1 0.12 0.31 0.13 0.01 0.20 0.14 0.10 0.07 0.04 43 1 0.05 0.13 0.11 -0.04 0.06 0.13 0.00 0.01 -0.06 44 1 0.00 0.05 0.05 -0.01 -0.02 0.10 0.02 -0.05 -0.04 45 1 0.01 0.02 0.02 0.12 -0.18 -0.10 0.00 -0.01 -0.02 46 1 -0.04 -0.11 -0.06 -0.01 -0.02 0.03 0.01 0.04 0.07 47 1 -0.04 0.02 0.06 -0.01 0.01 0.08 0.00 0.01 0.04 48 1 -0.07 -0.15 -0.08 -0.03 -0.18 -0.08 0.00 -0.05 0.00 43 44 45 A A A Frequencies -- 625.9055 636.3320 646.4531 Red. masses -- 3.6332 5.0813 4.6942 Frc consts -- 0.8386 1.2122 1.1558 IR Inten -- 11.2954 10.6556 10.1008 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.02 0.01 0.15 -0.04 -0.01 -0.06 0.02 0.04 2 9 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.03 3 9 0.00 -0.01 -0.01 -0.03 0.00 -0.03 0.01 -0.03 0.02 4 8 -0.06 -0.04 -0.01 0.09 -0.06 -0.03 -0.08 -0.03 0.00 5 7 -0.01 0.01 0.01 -0.03 0.05 0.04 -0.04 0.08 0.09 6 7 0.01 -0.02 -0.02 0.02 -0.05 -0.06 0.03 -0.09 -0.07 7 7 -0.01 0.01 0.01 -0.01 0.03 0.03 -0.05 0.03 0.05 8 7 0.06 -0.04 -0.01 -0.16 0.07 -0.02 0.03 -0.04 0.01 9 7 0.01 0.00 0.02 -0.03 0.02 -0.04 0.01 -0.01 0.01 10 6 0.00 0.01 0.01 -0.01 0.01 0.01 -0.03 0.00 0.02 11 6 0.01 -0.02 -0.02 0.03 -0.04 -0.06 0.03 -0.08 -0.08 12 6 -0.03 0.04 0.06 -0.03 0.07 0.11 0.01 0.10 0.06 13 6 -0.02 0.00 0.02 0.03 -0.02 0.11 0.06 0.12 -0.05 14 6 0.10 -0.06 0.01 -0.06 0.07 -0.10 0.19 0.06 -0.07 15 6 0.01 -0.06 -0.08 -0.01 -0.01 -0.03 0.01 0.00 0.01 16 6 0.14 0.25 0.11 -0.14 0.07 -0.08 0.06 -0.13 -0.08 17 6 0.05 0.06 -0.02 -0.06 0.00 0.07 0.00 -0.03 0.00 18 6 -0.02 -0.18 -0.08 -0.08 -0.03 -0.01 0.03 0.11 0.06 19 6 0.01 -0.03 -0.01 -0.05 0.03 0.00 0.00 0.00 0.03 20 6 0.01 0.05 0.02 0.02 0.00 0.00 0.00 -0.01 -0.02 21 6 -0.03 0.06 0.00 0.07 -0.03 0.04 0.02 -0.04 -0.02 22 6 -0.03 -0.02 -0.04 0.04 -0.04 0.07 0.01 0.01 0.03 23 6 0.04 0.06 0.00 0.00 0.01 0.01 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.01 -0.01 0.01 -0.03 0.04 -0.01 25 6 0.00 0.03 0.03 0.02 0.00 0.00 -0.02 -0.01 -0.06 26 6 -0.03 -0.03 0.01 -0.09 -0.04 0.06 0.04 -0.03 -0.08 27 6 -0.03 -0.01 -0.01 -0.12 -0.01 0.00 0.05 -0.11 -0.04 28 6 0.04 0.07 0.02 0.08 0.15 0.05 0.10 0.15 0.07 29 6 -0.01 -0.03 -0.03 0.03 -0.07 -0.11 -0.10 -0.07 0.05 30 6 0.03 0.02 0.01 0.11 0.03 -0.03 -0.04 0.12 0.04 31 6 -0.01 -0.02 0.00 -0.04 -0.05 -0.03 -0.06 -0.08 -0.05 32 1 0.00 0.01 0.01 -0.02 0.01 0.03 -0.03 0.02 0.02 33 1 0.03 -0.05 -0.05 0.09 -0.12 -0.15 0.10 -0.23 -0.23 34 1 0.18 0.38 0.25 0.30 0.25 0.18 -0.16 0.04 0.02 35 1 0.07 -0.11 -0.03 0.03 0.15 -0.22 0.14 0.01 -0.02 36 1 0.19 0.39 0.14 -0.14 0.14 0.05 -0.03 -0.28 -0.07 37 1 -0.09 -0.09 0.00 0.06 -0.06 0.04 0.05 0.04 -0.03 38 1 -0.11 -0.19 -0.07 0.05 -0.08 0.07 0.02 0.11 0.03 39 1 -0.09 -0.18 -0.06 0.01 -0.04 0.04 0.01 0.11 0.02 40 1 -0.08 -0.09 0.01 0.02 -0.03 0.00 0.02 0.05 -0.05 41 1 -0.05 -0.05 -0.03 -0.16 -0.07 -0.02 0.00 -0.19 -0.06 42 1 -0.07 -0.11 -0.06 -0.03 -0.26 -0.17 -0.20 -0.24 -0.01 43 1 0.02 0.00 0.01 0.13 0.03 -0.06 -0.02 0.14 0.05 44 1 -0.03 0.05 0.08 0.01 0.04 -0.09 -0.03 0.10 0.17 45 1 -0.01 0.06 0.07 -0.16 0.23 0.14 0.07 -0.04 0.02 46 1 -0.06 -0.19 -0.24 0.02 0.07 0.10 -0.09 -0.16 -0.03 47 1 -0.07 0.04 -0.10 0.03 -0.05 0.05 -0.07 0.20 0.26 48 1 -0.06 0.10 -0.03 -0.01 -0.17 -0.07 -0.13 -0.17 -0.04 46 47 48 A A A Frequencies -- 659.5318 667.0016 693.5530 Red. masses -- 7.1735 4.1596 3.6377 Frc consts -- 1.8384 1.0903 1.0310 IR Inten -- 1.6917 28.7819 34.1844 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 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 0.01 3 9 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 4 8 -0.01 0.00 0.00 0.04 0.02 0.02 -0.02 0.00 -0.01 5 7 0.03 -0.05 -0.06 -0.13 0.15 0.19 0.04 -0.05 -0.05 6 7 -0.03 0.04 0.04 0.10 -0.07 -0.11 -0.09 0.14 0.16 7 7 0.01 -0.03 -0.03 -0.01 0.12 0.09 -0.11 0.15 0.18 8 7 0.04 -0.03 -0.05 0.02 0.01 -0.01 0.00 -0.01 0.00 9 7 0.04 -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 -0.01 0.09 -0.17 -0.18 11 6 -0.03 0.04 0.04 0.11 -0.12 -0.12 0.03 -0.07 -0.07 12 6 0.01 0.00 0.00 -0.09 -0.09 -0.03 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 0.05 0.02 0.01 -0.01 15 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.00 0.00 -0.01 16 6 0.05 0.07 0.03 -0.01 0.03 0.05 0.01 0.01 0.00 17 6 0.05 -0.01 -0.04 0.02 0.01 -0.02 0.00 0.00 0.00 18 6 0.03 -0.01 -0.02 0.01 -0.03 -0.02 0.00 0.02 0.01 19 6 -0.15 0.04 0.20 -0.02 0.00 0.03 0.00 0.00 0.00 20 6 0.05 -0.02 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.30 -0.14 0.03 0.03 -0.01 0.01 0.00 0.00 0.00 22 6 0.10 -0.09 0.27 0.01 -0.01 0.03 0.00 0.00 0.00 23 6 -0.05 0.01 0.06 0.00 0.01 0.01 0.00 -0.01 0.00 24 6 -0.28 0.15 -0.06 -0.04 0.02 -0.01 0.00 0.00 0.00 25 6 -0.09 0.09 -0.33 -0.01 0.02 -0.04 0.00 -0.01 0.00 26 6 -0.02 0.00 0.02 0.00 -0.03 -0.04 -0.01 0.01 0.02 27 6 -0.02 0.02 0.00 0.05 0.03 0.02 -0.02 0.01 0.00 28 6 -0.01 -0.01 -0.01 -0.05 -0.09 -0.03 0.00 0.01 0.00 29 6 0.02 0.01 -0.02 0.02 0.05 0.04 0.02 -0.01 -0.02 30 6 0.03 -0.03 0.00 -0.06 -0.03 -0.03 0.04 -0.02 0.01 31 6 0.01 0.01 0.02 0.04 0.09 0.02 0.00 -0.01 0.01 32 1 0.00 0.00 0.00 0.07 -0.03 -0.05 0.30 -0.50 -0.55 33 1 -0.09 0.13 0.14 0.33 -0.38 -0.46 0.10 -0.23 -0.23 34 1 0.03 0.03 0.02 -0.02 -0.08 -0.04 0.00 0.02 0.00 35 1 0.00 -0.03 0.01 -0.08 -0.02 0.06 0.01 0.00 -0.01 36 1 0.13 0.05 0.03 0.05 0.07 0.01 -0.01 -0.03 -0.01 37 1 0.28 -0.13 -0.04 0.02 -0.02 0.00 0.00 0.00 0.00 38 1 0.03 -0.06 0.26 -0.01 -0.03 0.03 0.01 0.02 0.00 39 1 -0.26 0.13 -0.01 -0.05 0.00 -0.01 0.01 0.02 0.00 40 1 -0.03 0.06 -0.32 -0.01 0.00 -0.04 0.00 0.00 0.00 41 1 -0.02 0.03 0.00 0.09 0.09 0.04 -0.03 0.00 -0.01 42 1 0.02 0.03 -0.02 0.07 0.11 0.06 0.01 0.00 -0.02 43 1 0.02 -0.03 0.01 -0.08 -0.08 -0.06 0.04 -0.02 0.02 44 1 0.02 0.02 0.00 -0.14 -0.16 -0.04 0.03 0.02 0.01 45 1 0.03 0.03 0.01 -0.14 -0.17 -0.06 0.07 0.03 -0.01 46 1 -0.01 -0.03 -0.06 0.06 0.11 0.03 -0.01 -0.03 -0.01 47 1 -0.01 0.00 -0.05 0.04 -0.10 -0.14 -0.01 0.02 0.03 48 1 0.00 0.05 0.01 0.08 0.13 0.05 -0.02 -0.02 -0.01 49 50 51 A A A Frequencies -- 700.0905 710.7349 721.0145 Red. masses -- 5.6586 5.6315 4.9929 Frc consts -- 1.6341 1.6761 1.5293 IR Inten -- 14.5523 24.3498 12.9141 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.00 0.04 -0.01 -0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.03 0.04 0.00 -0.05 -0.02 0.03 0.04 3 9 -0.06 0.03 0.01 0.12 -0.06 -0.03 -0.05 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 0.03 0.02 -0.05 -0.05 -0.04 0.01 0.02 6 7 0.03 -0.03 -0.03 -0.02 0.04 0.02 0.03 0.01 -0.02 7 7 0.01 -0.01 -0.02 0.01 0.01 0.01 0.04 0.02 -0.01 8 7 -0.08 -0.24 -0.07 -0.07 -0.09 -0.06 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 -0.01 0.03 0.02 0.02 -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 0.01 0.01 12 6 0.00 -0.02 -0.04 -0.05 0.03 0.10 -0.04 -0.15 -0.10 13 6 -0.02 -0.01 -0.04 -0.02 -0.05 0.08 0.00 -0.02 -0.05 14 6 0.07 0.00 -0.02 -0.11 -0.08 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 0.23 0.07 -0.05 0.17 0.10 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 0.00 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 -0.06 -0.10 -0.03 -0.02 -0.06 -0.01 -0.02 0.01 -0.01 22 6 0.02 0.08 -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 0.08 0.08 -0.03 0.18 0.30 0.12 27 6 -0.07 0.07 0.00 0.10 -0.10 0.01 -0.06 -0.06 -0.04 28 6 -0.04 -0.02 -0.02 0.05 0.01 0.02 0.04 0.10 0.03 29 6 0.09 0.01 -0.08 -0.15 0.00 0.13 0.00 -0.10 -0.09 30 6 0.13 -0.12 0.03 -0.24 0.19 -0.06 0.13 0.01 0.04 31 6 0.04 0.03 0.07 -0.06 -0.02 -0.12 -0.13 -0.23 -0.05 32 1 -0.03 0.07 0.07 0.03 -0.06 -0.05 0.02 0.02 0.02 33 1 0.01 -0.01 -0.01 -0.01 0.06 0.04 0.07 0.00 -0.03 34 1 0.04 0.19 0.10 0.23 0.10 0.10 -0.05 -0.07 -0.05 35 1 0.06 -0.03 -0.08 -0.08 -0.06 0.02 -0.16 -0.01 0.10 36 1 -0.12 -0.35 -0.12 0.01 0.06 0.01 0.02 -0.02 0.00 37 1 -0.01 0.02 -0.02 -0.01 -0.05 0.00 -0.02 0.02 -0.03 38 1 0.13 0.33 0.02 0.09 0.17 0.03 -0.02 0.02 -0.01 39 1 0.18 0.30 0.07 0.10 0.18 0.04 0.00 0.01 -0.01 40 1 0.02 -0.02 0.01 -0.01 -0.05 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.13 0.00 0.03 -0.18 0.02 -0.23 -0.36 -0.17 42 1 0.06 0.01 -0.08 -0.08 0.00 0.14 0.09 0.05 -0.03 43 1 0.10 -0.17 0.02 -0.19 0.26 -0.06 0.28 0.26 0.12 44 1 -0.03 -0.03 0.04 0.01 0.03 -0.08 -0.05 -0.20 -0.16 45 1 0.03 -0.10 -0.05 -0.13 0.23 0.16 -0.11 -0.15 -0.11 46 1 -0.03 -0.11 -0.13 0.05 0.04 -0.09 0.07 0.16 0.11 47 1 -0.04 0.06 -0.01 0.02 -0.16 -0.24 0.06 -0.16 -0.13 48 1 -0.04 0.04 -0.02 0.06 0.22 0.06 0.10 0.03 0.01 52 53 54 A A A Frequencies -- 736.0946 759.7733 772.8615 Red. masses -- 1.9985 4.8269 5.4503 Frc consts -- 0.6380 1.6417 1.9181 IR Inten -- 12.7980 23.8410 46.0334 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.01 0.00 0.01 -0.03 0.01 0.00 -0.01 2 9 -0.01 0.00 0.00 -0.07 0.02 0.04 0.20 -0.07 -0.12 3 9 -0.01 0.00 0.01 -0.05 0.01 0.04 0.11 -0.03 -0.10 4 8 -0.01 0.01 0.00 0.05 -0.01 0.01 -0.03 0.03 0.02 5 7 0.00 0.01 0.01 0.06 0.12 0.06 0.00 0.08 0.06 6 7 0.00 -0.01 0.00 -0.05 -0.09 0.00 -0.01 -0.04 -0.01 7 7 -0.01 0.00 0.00 -0.11 -0.07 0.01 -0.04 -0.02 0.00 8 7 0.02 0.06 0.03 0.02 -0.02 0.01 -0.02 0.02 0.00 9 7 -0.01 -0.01 0.00 0.02 -0.01 0.02 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 -0.09 -0.06 0.02 -0.03 -0.02 0.01 11 6 0.00 0.00 0.00 -0.08 -0.02 -0.06 -0.03 -0.01 -0.02 12 6 0.02 0.00 -0.01 0.33 0.19 -0.03 0.19 -0.04 -0.14 13 6 0.01 0.01 -0.01 0.06 0.07 0.00 0.01 0.03 -0.01 14 6 0.01 0.01 -0.01 -0.20 -0.03 0.06 0.02 -0.01 0.02 15 6 0.00 0.01 0.01 -0.04 -0.10 -0.06 0.00 -0.02 -0.01 16 6 0.00 -0.06 -0.02 -0.02 0.03 0.08 -0.04 0.00 0.01 17 6 -0.03 -0.09 -0.04 0.03 -0.01 0.00 0.04 0.05 0.03 18 6 -0.02 -0.06 -0.02 0.03 0.00 0.02 0.00 -0.07 -0.02 19 6 0.02 0.04 0.00 0.01 -0.01 0.01 0.01 0.01 0.01 20 6 0.06 0.12 0.02 0.01 -0.02 0.01 0.03 0.04 0.02 21 6 -0.02 -0.05 -0.01 -0.03 0.01 0.01 -0.03 -0.01 0.01 22 6 0.03 0.07 0.01 -0.03 0.00 0.00 0.00 0.03 0.02 23 6 -0.06 -0.13 -0.02 0.00 0.02 -0.01 -0.03 -0.04 -0.01 24 6 0.03 0.07 0.01 0.00 0.00 -0.03 0.01 0.03 -0.02 25 6 -0.03 -0.07 -0.01 0.01 0.01 -0.03 0.00 -0.01 -0.02 26 6 0.00 0.00 0.00 0.05 -0.03 -0.03 -0.15 0.12 0.10 27 6 0.00 0.00 0.00 0.07 -0.04 -0.02 -0.26 0.13 0.06 28 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.01 0.01 29 6 0.01 0.00 -0.01 0.03 0.00 -0.04 -0.07 -0.02 0.12 30 6 0.02 -0.01 0.00 0.03 -0.01 -0.03 -0.05 -0.01 0.10 31 6 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.03 0.00 32 1 -0.01 0.00 0.00 -0.10 0.00 0.02 -0.04 0.01 0.01 33 1 -0.01 -0.01 -0.01 -0.13 -0.15 -0.08 -0.02 -0.10 -0.09 34 1 -0.04 -0.04 -0.03 -0.03 -0.04 -0.02 -0.08 0.06 0.03 35 1 0.00 0.01 0.02 -0.23 -0.05 0.11 0.00 -0.05 -0.01 36 1 0.18 0.79 0.29 0.04 -0.01 0.01 -0.06 -0.30 -0.11 37 1 -0.11 -0.24 -0.03 -0.03 0.06 -0.02 -0.08 -0.09 -0.02 38 1 0.05 0.12 0.01 -0.01 0.01 0.01 0.00 0.00 0.02 39 1 0.07 0.15 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.01 40 1 -0.09 -0.20 -0.03 -0.02 0.05 -0.04 -0.08 -0.10 -0.04 41 1 0.00 0.01 -0.01 0.12 -0.02 -0.08 -0.44 0.06 0.27 42 1 0.01 0.00 -0.01 0.07 -0.04 -0.05 -0.18 0.10 0.15 43 1 0.02 -0.01 0.00 0.04 -0.02 -0.07 -0.07 0.03 0.20 44 1 0.01 0.00 0.01 0.31 0.21 0.06 0.16 -0.06 -0.12 45 1 0.03 -0.02 -0.02 0.35 0.15 -0.04 0.13 -0.07 -0.15 46 1 0.00 0.01 0.03 0.07 0.08 0.02 -0.03 -0.08 -0.07 47 1 0.00 0.02 0.04 0.05 -0.31 -0.28 -0.03 0.02 0.00 48 1 0.00 -0.04 -0.01 0.11 0.01 -0.03 -0.04 0.01 0.00 55 56 57 A A A Frequencies -- 773.5976 779.7943 788.7965 Red. masses -- 2.3805 4.7530 3.5209 Frc consts -- 0.8394 1.7029 1.2907 IR Inten -- 47.4378 9.5744 9.9031 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.03 -0.02 0.04 -0.06 0.00 0.04 2 9 0.04 -0.01 -0.02 -0.02 0.01 0.01 0.03 -0.02 -0.02 3 9 0.02 -0.01 -0.02 -0.02 0.01 0.02 0.03 -0.01 -0.02 4 8 -0.01 0.00 0.01 -0.04 0.02 0.00 0.09 -0.03 0.03 5 7 0.00 0.02 0.01 0.01 0.03 0.02 0.00 -0.01 -0.01 6 7 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 7 7 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 8 7 0.01 -0.03 -0.02 0.04 0.03 -0.04 0.16 -0.07 0.03 9 7 -0.02 0.03 -0.02 -0.11 0.06 -0.10 -0.02 0.01 -0.02 10 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 12 6 0.04 -0.01 -0.03 0.07 0.01 -0.04 -0.02 0.02 0.06 13 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 14 6 0.00 -0.01 0.01 0.03 -0.08 0.11 -0.16 0.13 -0.15 15 6 0.00 0.00 0.00 0.01 -0.01 0.03 -0.04 -0.02 -0.07 16 6 0.02 0.01 0.00 0.00 -0.02 0.02 0.21 0.00 -0.03 17 6 -0.07 -0.13 -0.07 -0.05 0.11 -0.02 -0.08 0.04 0.02 18 6 0.01 0.15 0.03 -0.09 -0.01 -0.13 -0.06 0.00 0.04 19 6 -0.03 -0.02 -0.03 -0.07 0.06 -0.06 -0.01 0.02 -0.02 20 6 -0.08 -0.10 -0.04 -0.08 0.12 -0.09 -0.01 0.04 -0.02 21 6 0.07 0.02 -0.03 0.19 -0.08 -0.10 0.04 -0.02 -0.05 22 6 0.01 -0.07 -0.04 0.16 -0.03 -0.08 0.03 0.01 -0.04 23 6 0.06 0.09 0.03 0.04 -0.09 0.05 0.00 -0.03 0.01 24 6 -0.03 -0.06 0.04 -0.05 0.03 0.17 -0.01 0.02 0.04 25 6 0.00 0.02 0.06 -0.07 -0.01 0.21 0.00 -0.01 0.03 26 6 -0.03 0.02 0.02 0.04 0.03 0.00 -0.06 -0.04 0.01 27 6 -0.05 0.02 0.01 0.03 -0.02 -0.01 -0.05 0.02 0.02 28 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 29 6 -0.01 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 0.03 30 6 -0.01 0.00 0.02 0.02 -0.01 0.00 -0.02 0.02 0.00 31 6 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 32 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 33 1 0.00 -0.02 -0.02 -0.02 -0.04 -0.02 0.00 0.02 0.01 34 1 -0.01 0.00 0.00 -0.04 0.01 -0.01 0.09 -0.18 -0.05 35 1 -0.01 -0.01 0.02 -0.01 -0.15 0.08 -0.14 0.24 0.07 36 1 0.17 0.75 0.27 -0.13 -0.40 -0.18 -0.11 -0.17 -0.05 37 1 0.19 0.21 0.06 0.18 -0.30 0.08 0.02 -0.10 -0.03 38 1 0.00 0.00 -0.04 0.03 -0.03 -0.11 -0.03 0.00 -0.05 39 1 0.00 0.03 0.03 -0.11 0.01 0.05 -0.03 -0.02 0.02 40 1 0.19 0.26 0.11 0.09 -0.26 0.23 0.02 -0.12 0.03 41 1 -0.08 0.01 0.05 0.02 -0.07 -0.06 -0.03 0.10 0.09 42 1 -0.03 0.02 0.03 0.04 0.03 0.00 -0.05 -0.06 0.00 43 1 -0.01 0.01 0.03 0.05 0.04 0.01 -0.07 -0.06 -0.02 44 1 0.04 -0.01 -0.02 0.05 0.01 0.01 0.01 0.03 -0.03 45 1 0.03 -0.01 -0.03 0.09 -0.03 -0.05 -0.07 0.10 0.08 46 1 0.00 0.00 0.00 -0.02 -0.11 -0.16 0.10 0.29 0.37 47 1 0.00 0.00 0.00 -0.04 0.03 -0.08 0.12 -0.24 -0.01 48 1 0.00 0.00 0.00 -0.03 0.23 0.10 0.16 -0.42 -0.19 58 59 60 A A A Frequencies -- 826.3686 848.7201 856.1652 Red. masses -- 1.4493 1.5451 2.8280 Frc consts -- 0.5831 0.6558 1.2214 IR Inten -- 48.3020 18.2196 20.3427 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.03 0.04 -0.09 2 9 0.01 0.01 0.00 0.00 0.00 0.00 0.01 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 0.00 -0.01 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 0.01 0.00 8 7 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 0.03 9 7 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 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 0.01 -0.02 -0.02 12 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 13 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 14 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.03 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 16 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 0.03 17 6 0.00 0.00 0.00 0.04 -0.03 0.08 0.13 -0.11 0.21 18 6 0.00 0.00 0.00 0.01 -0.04 0.00 0.06 -0.04 0.04 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 20 6 0.00 0.00 0.00 0.02 0.05 0.01 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 -0.10 -0.03 0.06 0.03 -0.05 22 6 0.00 0.00 0.00 -0.02 -0.08 -0.04 0.05 0.04 -0.08 23 6 0.00 0.00 0.00 0.02 0.03 0.01 0.02 0.00 0.01 24 6 0.00 0.00 0.00 -0.01 0.05 0.03 -0.11 -0.03 0.04 25 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.08 -0.04 0.06 26 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 27 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 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 -0.01 0.01 30 6 0.05 0.09 0.04 0.00 0.00 0.00 0.01 -0.01 0.01 31 6 -0.04 -0.07 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 33 1 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.06 0.11 0.12 34 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 35 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.02 0.05 -0.04 36 1 0.01 0.00 0.00 0.12 -0.03 0.13 0.29 -0.18 0.29 37 1 0.00 0.00 0.00 0.31 0.55 0.08 -0.07 -0.30 -0.03 38 1 0.00 0.00 0.00 0.26 0.56 0.05 -0.18 -0.25 -0.15 39 1 0.00 0.00 0.00 -0.15 -0.21 -0.05 0.08 0.45 0.03 40 1 0.00 0.00 0.00 -0.11 -0.23 0.00 0.14 0.38 0.13 41 1 0.05 0.09 0.03 0.00 0.01 0.01 0.00 0.04 0.02 42 1 -0.33 -0.57 -0.21 0.00 0.00 0.00 0.00 0.01 0.02 43 1 -0.33 -0.57 -0.21 0.01 0.00 0.00 0.02 0.00 0.01 44 1 0.00 -0.02 -0.02 -0.01 0.00 0.01 -0.03 0.01 0.03 45 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 46 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 0.02 0.03 47 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 0.01 48 1 0.00 0.02 0.01 0.00 -0.03 -0.01 0.01 -0.07 -0.04 61 62 63 A A A Frequencies -- 860.4145 868.3916 883.6376 Red. masses -- 1.4394 1.7667 3.9852 Frc consts -- 0.6278 0.7850 1.8334 IR Inten -- 21.0223 30.0568 25.9442 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 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 -0.02 0.02 0.02 0.00 0.00 0.00 -0.01 0.04 0.05 6 7 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 -0.02 7 7 -0.02 0.03 0.03 0.00 0.00 0.00 -0.01 0.01 0.02 8 7 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.00 -0.01 9 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.04 -0.02 11 6 0.07 -0.11 -0.12 0.00 0.00 0.00 0.01 0.00 -0.05 12 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.16 -0.17 -0.03 13 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.05 -0.05 0.18 14 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.04 0.05 -0.04 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.04 16 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.03 0.01 -0.02 17 6 -0.01 0.01 -0.02 0.04 -0.05 0.04 0.00 -0.02 0.06 18 6 0.00 0.01 0.00 0.04 0.06 0.04 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.05 -0.12 -0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.05 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.01 0.02 0.03 -0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.03 -0.08 -0.01 0.00 0.00 0.00 24 6 0.01 0.00 0.00 0.02 0.10 0.03 0.00 0.00 0.00 25 6 0.01 0.00 0.00 0.03 0.09 0.03 0.00 0.00 0.00 26 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.06 0.13 27 6 -0.01 0.01 -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 0.00 0.01 0.00 0.00 0.00 -0.03 0.06 -0.13 30 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.07 0.07 -0.09 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 32 1 -0.04 0.07 0.07 0.00 0.00 0.00 -0.11 0.11 0.18 33 1 -0.36 0.60 0.67 0.01 -0.01 -0.01 -0.06 0.15 0.10 34 1 -0.01 0.01 0.01 0.00 0.01 0.01 0.12 -0.06 -0.10 35 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.07 0.08 -0.08 36 1 -0.03 0.02 -0.03 0.10 0.03 0.10 0.03 -0.04 0.07 37 1 0.00 0.01 0.00 -0.09 -0.21 -0.03 -0.01 -0.01 0.00 38 1 0.01 0.01 0.01 -0.12 -0.22 -0.07 -0.01 -0.02 -0.01 39 1 -0.01 -0.05 0.00 -0.32 -0.59 -0.10 0.00 0.00 0.00 40 1 -0.01 -0.04 -0.01 -0.25 -0.51 -0.06 0.00 0.00 0.00 41 1 -0.02 0.00 0.00 0.00 0.01 0.01 0.16 -0.03 0.03 42 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.07 0.03 -0.14 43 1 0.01 -0.01 0.00 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 0.24 -0.26 -0.47 45 1 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.19 0.16 0.03 46 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 -0.09 0.02 47 1 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.13 0.17 48 1 0.01 0.03 0.01 0.00 -0.01 -0.01 -0.06 -0.20 -0.10 64 65 66 A A A Frequencies -- 891.6151 894.2516 923.4923 Red. masses -- 1.3649 1.4045 5.1984 Frc consts -- 0.6393 0.6617 2.6121 IR Inten -- 28.6587 8.1951 5.2403 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 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.02 5 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 7 0.00 0.00 0.00 -0.01 0.02 0.02 0.01 -0.01 0.01 7 7 0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.03 -0.21 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.07 -0.11 -0.12 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 -0.01 0.01 0.01 0.00 0.02 0.00 13 6 0.02 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 14 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.07 0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.08 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.08 0.01 -0.07 17 6 0.00 0.01 -0.01 0.00 0.00 0.00 -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 0.00 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 0.01 0.03 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 27 6 -0.07 -0.12 -0.05 -0.01 0.01 -0.01 -0.01 0.00 -0.02 28 6 0.03 0.05 0.02 0.00 0.00 0.00 0.01 0.00 0.00 29 6 -0.01 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 30 6 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 31 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 32 1 0.01 -0.01 -0.01 -0.37 0.61 0.66 0.00 0.01 -0.01 33 1 0.01 0.01 0.00 0.05 -0.09 -0.09 -0.01 0.00 0.00 34 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.01 -0.04 0.00 35 1 -0.02 -0.02 0.02 0.00 -0.01 0.00 -0.06 -0.17 -0.06 36 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.12 -0.19 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 0.03 -0.12 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 0.44 0.78 0.28 0.00 0.01 0.00 0.03 0.06 0.01 42 1 0.10 0.19 0.08 0.00 0.00 0.01 0.02 0.05 0.03 43 1 -0.06 -0.13 -0.05 0.01 -0.01 -0.01 -0.01 -0.06 -0.03 44 1 0.00 -0.04 -0.04 -0.01 0.02 0.03 -0.01 0.03 0.05 45 1 -0.04 -0.01 0.00 0.01 -0.01 0.00 0.05 0.01 0.00 46 1 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.06 -0.15 47 1 0.00 -0.02 -0.03 0.00 -0.01 -0.01 -0.05 0.07 -0.08 48 1 0.00 0.02 0.01 0.00 0.02 0.01 -0.03 0.33 0.17 67 68 69 A A A Frequencies -- 941.7823 947.3934 973.6271 Red. masses -- 1.4751 2.3015 6.5245 Frc consts -- 0.7709 1.2171 3.6440 IR Inten -- 4.2673 23.3592 19.9603 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.02 -0.01 -0.02 -0.05 0.01 0.04 0.01 0.00 -0.01 4 8 0.02 -0.02 0.00 -0.05 0.05 0.00 0.00 -0.02 0.00 5 7 0.00 0.01 -0.01 0.01 -0.02 0.02 0.04 -0.10 0.10 6 7 0.02 -0.01 0.02 -0.05 0.03 -0.05 -0.14 -0.15 0.07 7 7 -0.01 -0.01 0.00 0.02 0.01 0.00 0.19 0.36 -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 -0.01 0.00 0.00 -0.27 -0.02 -0.13 11 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.18 -0.05 0.14 12 6 -0.02 0.05 -0.04 0.07 -0.09 0.12 0.01 0.00 -0.01 13 6 -0.03 -0.02 -0.02 0.02 -0.03 0.03 0.04 0.07 0.00 14 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.04 0.06 15 6 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.05 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 17 6 0.01 0.00 -0.01 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 -0.01 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 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.01 0.04 -0.01 -0.01 -0.10 -0.01 -0.02 0.01 27 6 0.02 0.01 0.06 0.01 0.08 -0.11 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 -0.06 -0.06 -0.08 -0.01 -0.11 0.11 -0.01 0.01 -0.04 30 6 0.03 0.10 0.02 0.06 0.02 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 0.01 32 1 0.01 0.04 -0.02 -0.03 -0.09 0.03 -0.35 -0.27 0.04 33 1 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.17 -0.41 0.27 34 1 0.03 -0.01 0.01 -0.03 0.02 -0.01 -0.04 0.03 0.02 35 1 0.01 0.00 -0.02 0.03 0.04 0.02 0.00 0.06 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 0.00 0.01 0.01 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 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 -0.09 -0.16 0.01 -0.08 -0.13 -0.24 -0.05 -0.07 0.04 42 1 0.31 0.53 0.14 0.17 0.30 0.26 0.02 0.04 -0.03 43 1 -0.37 -0.53 -0.13 -0.05 -0.36 -0.30 -0.06 -0.03 0.05 44 1 -0.09 0.06 0.17 0.23 -0.07 -0.36 0.02 0.05 0.07 45 1 0.15 -0.09 -0.06 -0.32 0.25 0.17 0.01 -0.14 -0.05 46 1 0.00 0.01 0.01 0.01 0.01 0.01 0.01 -0.02 -0.02 47 1 0.00 0.03 0.03 0.01 -0.03 -0.01 0.01 -0.09 -0.06 48 1 -0.01 -0.01 0.00 0.02 -0.02 -0.01 0.02 -0.06 -0.04 70 71 72 A A A Frequencies -- 978.8844 979.7671 990.6947 Red. masses -- 1.3544 3.4100 1.3259 Frc consts -- 0.7646 1.9286 0.7667 IR Inten -- 0.1599 5.8784 0.3454 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 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.00 0.00 0.00 5 7 0.00 0.00 -0.01 -0.04 -0.03 -0.04 0.00 0.00 0.00 6 7 0.00 0.01 0.00 0.03 0.04 -0.02 0.00 0.00 0.00 7 7 0.00 -0.01 0.00 -0.01 -0.05 0.04 0.00 0.00 0.00 8 7 0.00 0.00 0.00 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 0.01 0.00 0.00 0.06 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 -0.01 0.00 -0.01 -0.08 -0.04 -0.05 0.00 0.00 0.00 13 6 0.02 0.02 0.01 0.14 0.17 0.05 0.00 0.00 0.00 14 6 0.01 0.02 0.02 0.04 0.14 0.19 0.00 0.00 0.00 15 6 -0.01 -0.02 -0.02 -0.04 -0.16 -0.14 0.00 0.00 0.00 16 6 -0.01 0.00 0.01 -0.06 -0.03 0.07 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 18 6 -0.01 -0.01 -0.01 -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 0.00 0.02 0.00 -0.03 0.01 -0.03 -0.01 -0.02 0.00 21 6 -0.05 -0.10 -0.01 0.01 0.03 0.02 0.00 0.00 0.00 22 6 0.05 0.11 0.02 -0.02 -0.03 0.04 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 -0.01 -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 0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 0.00 -0.02 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 0.01 0.01 0.00 0.07 0.05 0.00 0.00 0.00 0.00 33 1 0.01 0.01 0.00 0.07 0.06 -0.01 0.00 0.00 0.00 34 1 -0.01 0.01 0.00 -0.10 0.05 0.00 0.01 0.00 0.00 35 1 0.02 0.04 0.04 0.12 0.31 0.35 0.00 0.01 0.00 36 1 0.02 0.02 0.01 0.05 -0.01 0.06 0.01 0.01 0.01 37 1 0.29 0.59 0.07 -0.09 -0.17 0.01 0.00 0.00 0.01 38 1 -0.30 -0.65 -0.09 0.10 0.17 0.08 0.01 0.01 0.00 39 1 -0.01 -0.02 -0.01 0.03 -0.05 -0.01 0.29 0.59 0.10 40 1 0.00 0.00 0.00 0.03 0.02 0.00 -0.30 -0.65 -0.10 41 1 -0.01 -0.02 0.00 -0.09 -0.14 -0.02 0.00 0.00 0.00 42 1 0.00 0.01 0.00 0.04 0.06 0.01 0.00 0.00 0.00 43 1 -0.01 -0.01 0.00 -0.05 -0.05 0.01 0.00 0.00 0.00 44 1 -0.02 -0.02 0.00 -0.18 -0.17 -0.01 -0.01 0.00 0.00 45 1 0.00 -0.02 -0.01 -0.01 -0.18 -0.09 0.00 -0.01 0.00 46 1 0.01 0.00 0.01 0.05 0.01 0.03 0.00 0.00 0.00 47 1 0.01 -0.04 -0.02 0.07 -0.35 -0.18 0.00 0.00 0.00 48 1 0.01 -0.04 -0.02 0.11 -0.27 -0.17 0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 1011.5078 1023.9037 1032.8616 Red. masses -- 2.8124 2.1007 2.9565 Frc consts -- 1.6954 1.2976 1.8583 IR Inten -- 19.8286 10.1939 9.1322 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 -0.04 0.00 0.02 -0.01 0.01 5 7 0.00 -0.05 0.02 -0.02 0.01 -0.02 0.00 0.00 0.01 6 7 -0.07 0.10 -0.13 0.05 -0.05 0.07 -0.02 0.03 -0.04 7 7 0.02 -0.02 0.03 0.00 0.01 -0.01 0.00 -0.01 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 -0.01 0.00 0.01 0.01 0.00 11 6 0.00 -0.04 0.04 0.00 0.02 -0.02 0.00 -0.02 0.02 12 6 0.02 -0.06 0.06 -0.02 -0.04 -0.07 0.01 0.00 -0.01 13 6 0.09 0.20 -0.06 -0.03 0.13 0.12 -0.04 0.00 0.00 14 6 -0.09 -0.02 -0.04 -0.09 0.04 -0.01 -0.01 0.00 -0.01 15 6 0.03 0.00 0.06 0.09 0.00 -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 0.00 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 0.00 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 0.00 0.00 -0.02 -0.10 0.02 0.18 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -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 -0.04 0.00 -0.03 0.01 0.00 0.01 0.00 27 6 0.03 -0.02 0.09 0.01 0.03 -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 0.00 -0.13 0.11 0.02 0.09 -0.07 0.00 -0.05 0.04 33 1 0.01 -0.04 0.04 0.02 0.06 -0.03 -0.02 -0.04 0.03 34 1 -0.17 0.07 0.03 0.13 -0.07 0.00 0.03 -0.02 0.00 35 1 -0.31 -0.35 -0.16 -0.29 -0.29 -0.19 -0.05 -0.05 -0.01 36 1 -0.05 0.03 -0.03 -0.07 0.02 -0.03 0.09 -0.03 0.02 37 1 0.00 0.01 0.00 0.00 0.01 0.00 0.04 0.04 -0.43 38 1 0.00 0.00 -0.03 0.01 0.00 -0.02 -0.37 0.16 0.14 39 1 -0.02 0.01 0.02 -0.01 -0.01 0.01 0.07 0.05 -0.42 40 1 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.40 0.14 0.12 41 1 -0.15 -0.16 0.22 0.06 -0.02 -0.24 0.01 0.01 0.00 42 1 -0.04 0.11 -0.08 0.03 -0.03 0.08 -0.01 0.01 0.00 43 1 -0.12 -0.06 0.21 0.08 0.00 -0.18 0.01 0.00 0.00 44 1 0.13 -0.02 -0.19 -0.14 -0.17 0.00 0.03 0.04 0.02 45 1 -0.27 -0.03 0.03 0.07 -0.09 -0.08 0.01 -0.01 -0.01 46 1 -0.04 -0.17 -0.21 -0.14 -0.35 -0.16 -0.04 -0.05 0.02 47 1 -0.09 0.13 -0.06 -0.11 0.39 0.27 -0.01 0.11 0.11 48 1 -0.10 0.28 0.14 -0.23 -0.12 -0.06 -0.05 -0.10 -0.05 76 77 78 A A A Frequencies -- 1038.0687 1061.9780 1078.2167 Red. masses -- 3.3726 2.5032 2.4639 Frc consts -- 2.1412 1.6634 1.6876 IR Inten -- 86.8899 47.8979 81.8001 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 0.02 -0.01 0.06 -0.03 0.02 -0.02 0.01 0.00 5 7 0.01 0.02 -0.05 0.02 0.01 0.01 0.00 0.00 0.00 6 7 0.11 -0.15 0.20 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 0.01 -0.01 0.03 0.16 0.00 -0.13 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 -0.01 0.15 -0.14 -0.01 0.07 -0.07 0.00 0.01 -0.01 12 6 -0.03 -0.07 0.08 0.02 -0.04 0.07 -0.01 0.02 0.03 13 6 0.12 0.09 -0.02 -0.12 -0.02 -0.09 0.01 -0.09 -0.05 14 6 -0.01 -0.03 -0.03 0.02 0.02 0.05 0.01 0.07 0.02 15 6 -0.05 -0.02 0.07 0.05 0.03 -0.08 0.02 -0.04 -0.01 16 6 0.05 0.01 -0.07 -0.06 -0.02 0.11 -0.13 -0.01 0.08 17 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.07 0.00 0.05 18 6 0.00 -0.01 0.03 -0.02 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 -0.05 0.03 -0.04 0.08 -0.05 0.07 21 6 0.03 -0.01 -0.03 -0.03 0.01 0.02 0.03 -0.01 -0.03 22 6 -0.02 0.01 0.02 0.01 -0.01 0.02 -0.01 0.01 -0.04 23 6 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 24 6 0.02 -0.01 -0.03 0.02 -0.01 0.01 -0.04 0.02 -0.01 25 6 -0.03 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 0.03 -0.03 27 6 0.01 0.00 0.04 0.05 -0.06 0.05 0.00 -0.01 0.02 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 0.00 0.02 0.05 -0.05 0.06 0.01 -0.01 0.01 31 6 0.00 0.00 0.01 -0.03 0.02 0.00 -0.01 0.00 0.00 32 1 0.02 0.23 -0.19 0.00 0.03 -0.04 0.00 0.01 -0.01 33 1 0.12 0.30 -0.21 0.05 0.14 -0.09 0.01 0.02 -0.02 34 1 -0.15 0.05 -0.01 -0.05 0.03 0.03 -0.06 0.07 0.02 35 1 -0.03 -0.05 -0.01 -0.04 -0.02 0.13 0.17 0.18 -0.27 36 1 0.00 0.01 -0.01 0.19 -0.07 0.07 -0.66 0.27 -0.23 37 1 0.01 0.01 -0.12 0.00 -0.03 0.12 -0.01 0.06 -0.19 38 1 -0.10 0.04 0.01 0.08 -0.04 0.03 -0.07 0.04 -0.05 39 1 0.00 0.02 -0.10 0.04 -0.03 0.07 -0.07 0.05 -0.09 40 1 -0.12 0.04 0.03 0.10 -0.05 -0.02 -0.12 0.05 0.03 41 1 -0.10 -0.08 0.12 -0.08 -0.03 0.34 -0.05 0.01 0.15 42 1 -0.01 0.05 -0.03 -0.26 0.16 -0.06 -0.05 0.03 -0.02 43 1 -0.06 -0.03 0.10 -0.01 -0.05 0.18 -0.02 -0.01 0.07 44 1 -0.06 -0.23 -0.22 0.16 0.09 -0.09 0.03 0.05 0.01 45 1 -0.23 0.07 0.10 -0.22 0.08 0.08 -0.02 0.04 0.04 46 1 0.07 0.12 -0.06 -0.08 -0.09 0.12 -0.01 -0.12 -0.13 47 1 0.01 -0.21 -0.26 0.00 0.21 0.30 -0.02 0.02 -0.04 48 1 0.09 0.31 0.16 -0.08 -0.39 -0.20 -0.04 0.05 0.02 79 80 81 A A A Frequencies -- 1104.6338 1116.5556 1130.4333 Red. masses -- 2.8809 2.0271 1.8497 Frc consts -- 2.0712 1.4890 1.3926 IR Inten -- 53.0934 12.8998 4.1193 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 0.01 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 0.01 0.00 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.01 -0.01 0.01 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 0.01 -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 0.01 11 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.04 -0.04 12 6 -0.02 0.03 0.04 0.00 0.00 0.04 0.01 -0.03 0.02 13 6 0.18 0.01 -0.07 -0.04 -0.07 -0.09 -0.10 0.06 -0.05 14 6 -0.03 -0.16 -0.07 -0.03 0.17 0.00 0.04 -0.03 0.09 15 6 -0.01 0.13 -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 0.05 0.02 -0.08 17 6 -0.02 0.01 -0.01 0.02 0.01 -0.04 -0.01 -0.01 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 0.00 20 6 -0.03 0.02 -0.03 -0.04 0.03 -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 -0.01 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 0.00 0.00 -0.02 24 6 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.03 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 0.02 -0.05 0.04 0.03 -0.01 0.03 0.01 0.00 0.02 27 6 -0.06 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 0.00 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 0.02 33 1 0.00 0.00 -0.01 0.04 0.07 -0.05 0.06 0.10 -0.06 34 1 -0.21 0.10 -0.01 -0.03 0.03 0.01 -0.06 0.01 0.02 35 1 0.05 -0.08 -0.15 0.01 0.14 -0.22 -0.12 -0.11 0.41 36 1 0.05 -0.04 0.01 0.29 -0.09 0.09 -0.29 0.11 -0.09 37 1 0.00 -0.01 0.05 0.03 -0.03 0.10 -0.05 0.04 -0.13 38 1 0.03 -0.01 0.02 -0.02 0.01 0.01 0.07 -0.03 0.01 39 1 0.03 -0.02 0.03 0.05 -0.03 0.07 -0.07 0.05 -0.11 40 1 0.07 -0.03 -0.01 0.02 -0.01 -0.02 0.00 -0.01 0.03 41 1 -0.04 0.03 -0.10 0.01 0.06 -0.10 0.08 0.04 -0.20 42 1 0.49 -0.27 -0.02 0.42 -0.24 -0.02 0.45 -0.25 -0.02 43 1 -0.20 0.03 0.21 -0.18 0.02 0.23 -0.19 0.02 0.26 44 1 -0.04 -0.03 -0.03 0.10 0.12 0.01 0.14 0.14 0.00 45 1 -0.04 -0.02 0.03 -0.12 -0.03 0.02 -0.18 -0.12 -0.04 46 1 -0.05 0.16 0.29 0.00 -0.26 -0.35 -0.01 0.03 0.12 47 1 0.07 0.10 0.25 -0.09 0.04 -0.18 0.02 0.01 0.10 48 1 0.00 -0.33 -0.15 -0.09 0.28 0.13 0.02 -0.16 -0.08 82 83 84 A A A Frequencies -- 1145.9580 1152.4183 1171.0151 Red. masses -- 1.3932 1.6473 1.9787 Frc consts -- 1.0780 1.2890 1.5987 IR Inten -- 14.5116 82.2756 35.9607 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 0.01 0.00 0.00 4 8 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.01 0.00 5 7 0.00 0.00 0.00 -0.04 0.03 -0.04 -0.05 -0.04 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 0.02 -0.08 0.08 8 7 0.00 -0.01 0.03 -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 -0.01 -0.12 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 0.00 0.02 -0.02 0.04 0.02 0.01 13 6 0.01 -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 0.02 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 0.01 0.04 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 0.02 0.00 -0.06 0.01 -0.01 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 -0.01 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 0.03 -0.12 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 0.01 29 6 0.00 0.00 0.00 0.04 -0.01 -0.04 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 0.06 -0.03 0.00 0.50 -0.46 33 1 -0.01 -0.01 0.01 -0.06 -0.12 0.08 0.52 0.38 -0.06 34 1 0.03 -0.01 0.00 0.17 -0.08 -0.01 -0.03 0.01 0.00 35 1 0.00 0.02 -0.07 -0.06 -0.02 0.06 -0.04 -0.01 0.06 36 1 -0.01 0.02 0.00 0.01 -0.01 0.00 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 -0.01 0.01 -0.01 0.00 0.00 0.00 39 1 -0.19 0.16 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.47 -0.25 0.14 -0.02 0.01 0.00 -0.01 0.00 0.00 41 1 -0.02 0.00 0.03 -0.26 0.00 0.42 0.03 0.00 -0.04 42 1 -0.04 0.02 0.00 0.28 -0.15 -0.05 -0.02 0.01 0.00 43 1 0.01 0.00 -0.02 -0.29 -0.02 0.51 0.03 0.00 -0.06 44 1 -0.02 -0.02 0.00 -0.15 -0.20 -0.04 0.06 0.05 0.00 45 1 0.02 0.02 0.01 0.22 0.22 0.07 0.04 0.05 0.02 46 1 0.00 -0.02 -0.05 -0.03 -0.06 -0.01 -0.02 -0.04 -0.01 47 1 -0.01 0.00 -0.03 -0.01 0.06 0.05 -0.01 0.04 0.04 48 1 -0.01 0.05 0.03 -0.04 -0.03 -0.01 -0.03 -0.02 -0.01 85 86 87 A A A Frequencies -- 1179.6016 1204.8328 1207.0753 Red. masses -- 2.6665 1.3721 1.9086 Frc consts -- 2.1861 1.1735 1.6384 IR Inten -- 29.0125 24.5112 135.1756 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 -0.02 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 0.00 -0.01 5 7 -0.01 0.01 -0.04 0.01 0.00 0.01 0.05 -0.04 0.05 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 0.03 -0.02 0.01 0.00 0.00 -0.01 0.00 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 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 11 6 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 0.05 -0.04 12 6 -0.03 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 0.00 0.02 14 6 -0.11 0.03 0.12 0.00 0.00 0.00 -0.02 -0.02 0.02 15 6 0.10 -0.01 -0.05 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.08 0.01 -0.08 0.00 0.00 0.00 0.01 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 0.03 -0.01 0.02 0.00 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 -0.01 -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 0.02 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 0.03 0.01 0.00 -0.01 0.08 -0.02 -0.06 29 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 30 6 0.01 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 -0.05 0.07 0.00 -0.01 0.00 -0.03 -0.06 0.03 33 1 -0.16 -0.15 0.04 0.01 0.02 -0.01 0.12 0.16 -0.08 34 1 -0.17 0.08 -0.01 0.01 -0.01 0.00 0.13 -0.05 -0.01 35 1 -0.25 -0.06 0.39 0.02 0.01 -0.02 0.01 0.03 0.04 36 1 0.01 0.00 0.01 0.15 -0.06 0.07 -0.01 0.00 0.00 37 1 -0.01 0.01 -0.04 -0.09 0.09 -0.38 0.01 -0.01 0.05 38 1 0.01 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 0.49 -0.02 0.02 -0.07 40 1 -0.05 0.02 0.00 -0.31 0.14 0.00 0.03 -0.01 0.00 41 1 0.02 0.02 -0.03 -0.03 0.00 0.05 -0.42 0.02 0.60 42 1 -0.14 0.08 0.01 -0.02 0.01 0.00 -0.25 0.13 0.05 43 1 0.16 0.02 -0.30 0.00 0.00 -0.01 0.03 0.03 -0.14 44 1 -0.11 -0.11 -0.06 0.01 0.03 0.01 0.09 0.20 0.11 45 1 0.06 0.14 0.10 -0.02 -0.04 -0.02 -0.13 -0.32 -0.12 46 1 -0.12 -0.32 -0.07 0.00 0.00 0.00 -0.02 -0.04 0.01 47 1 -0.04 0.29 0.22 0.00 0.00 0.00 0.00 0.03 0.04 48 1 -0.19 -0.16 -0.09 0.00 0.00 0.00 -0.03 -0.03 -0.01 88 89 90 A A A Frequencies -- 1226.7173 1231.2974 1236.7626 Red. masses -- 2.2625 2.5737 2.0548 Frc consts -- 2.0060 2.2990 1.8518 IR Inten -- 38.8509 18.7018 5.7222 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 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 -0.02 0.01 0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.01 0.00 0.05 -0.02 0.00 0.01 -0.01 0.00 5 7 0.03 -0.03 0.04 -0.04 0.05 -0.06 -0.01 0.01 -0.01 6 7 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.00 7 7 -0.02 0.00 -0.01 0.04 0.00 0.02 0.01 0.00 0.01 8 7 0.01 0.01 -0.04 0.01 0.01 -0.03 0.02 0.01 -0.04 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 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.03 -0.03 -0.01 -0.04 0.04 0.00 -0.01 0.01 12 6 -0.02 0.01 -0.02 0.03 -0.02 0.04 0.01 -0.01 0.01 13 6 0.05 -0.03 0.05 -0.10 0.05 -0.08 -0.03 0.02 -0.02 14 6 -0.02 -0.02 0.02 0.05 0.01 0.01 0.02 -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 -0.01 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 0.02 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 -0.01 22 6 -0.03 0.02 -0.06 -0.03 0.02 -0.04 0.03 -0.01 -0.02 23 6 -0.09 0.05 -0.07 -0.11 0.07 -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 0.02 25 6 0.05 -0.03 0.05 0.03 -0.02 0.05 0.01 0.00 -0.05 26 6 -0.01 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 0.01 0.00 28 6 -0.01 0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 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 -0.09 0.04 0.03 0.14 -0.06 -0.06 0.04 -0.01 -0.02 32 1 -0.04 -0.10 0.07 0.07 0.19 -0.13 0.02 0.06 -0.04 33 1 0.12 0.15 -0.07 -0.21 -0.26 0.11 -0.06 -0.07 0.03 34 1 0.12 -0.04 0.00 -0.27 0.12 0.02 -0.10 0.05 0.01 35 1 0.06 0.06 -0.04 0.00 -0.05 0.01 0.05 0.01 -0.03 36 1 0.52 -0.23 0.25 0.19 -0.09 0.10 0.49 -0.21 0.25 37 1 0.10 -0.07 0.13 0.14 -0.10 0.24 -0.21 0.15 -0.47 38 1 -0.19 0.11 -0.09 -0.10 0.05 -0.05 -0.07 0.05 -0.03 39 1 -0.13 0.10 -0.23 -0.06 0.04 -0.09 -0.09 0.07 -0.20 40 1 0.27 -0.14 0.10 0.28 -0.16 0.10 -0.34 0.18 -0.10 41 1 0.07 -0.02 -0.05 -0.05 0.03 0.01 0.00 0.01 -0.03 42 1 0.12 -0.05 -0.04 -0.19 0.09 0.06 -0.06 0.03 0.02 43 1 0.00 -0.01 0.01 -0.04 0.00 0.05 -0.03 0.00 0.05 44 1 0.06 0.18 0.14 -0.07 -0.25 -0.20 -0.01 -0.05 -0.04 45 1 -0.08 -0.21 -0.10 0.10 0.31 0.15 0.02 0.06 0.03 46 1 -0.02 -0.03 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 -0.02 0.01 48 1 -0.02 -0.03 -0.02 0.05 0.00 0.00 0.01 -0.02 -0.01 91 92 93 A A A Frequencies -- 1243.8741 1266.0827 1295.9988 Red. masses -- 1.7999 1.5754 6.2279 Frc consts -- 1.6408 1.4878 6.1631 IR Inten -- 21.0942 49.7535 20.5569 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 0.00 -0.01 0.03 -0.01 -0.03 0.08 -0.03 -0.05 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.15 0.06 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 0.05 0.03 -0.03 0.01 -0.02 -0.04 0.00 -0.02 6 7 -0.11 -0.04 -0.02 0.01 0.00 0.01 0.00 -0.01 0.01 7 7 0.07 -0.04 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 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 11 6 -0.02 0.05 -0.06 0.00 -0.02 0.01 -0.01 -0.01 0.01 12 6 -0.07 -0.04 0.00 0.02 -0.01 0.01 0.02 0.00 0.01 13 6 0.02 0.00 0.02 -0.05 0.03 -0.03 0.00 0.00 -0.08 14 6 -0.01 0.00 0.00 0.04 0.02 -0.01 0.01 0.02 -0.01 15 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 -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 0.01 -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 0.00 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 -0.01 0.06 -0.04 0.01 -0.10 -0.03 0.24 27 6 0.01 0.00 0.00 0.01 0.00 -0.02 0.07 -0.03 -0.02 28 6 0.00 0.00 0.00 -0.04 0.04 -0.04 0.38 -0.16 -0.17 29 6 0.00 0.00 -0.01 -0.02 0.02 -0.03 0.12 -0.03 -0.11 30 6 0.00 0.00 0.01 -0.04 0.02 0.02 -0.16 0.11 -0.05 31 6 -0.03 0.01 0.02 -0.05 -0.02 0.14 -0.15 0.03 0.15 32 1 0.15 0.51 -0.38 0.02 0.03 -0.02 0.03 0.05 -0.03 33 1 -0.50 -0.43 0.12 -0.03 -0.04 0.03 -0.03 -0.02 0.02 34 1 0.08 -0.04 0.00 0.00 0.00 0.00 -0.37 0.16 0.00 35 1 0.01 0.02 0.00 -0.08 -0.13 0.00 -0.05 -0.06 0.02 36 1 -0.02 0.01 -0.01 0.03 -0.01 0.02 0.02 0.00 0.00 37 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 38 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 39 1 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.01 40 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.02 0.00 41 1 0.00 -0.01 0.01 -0.25 -0.01 0.44 0.15 -0.04 -0.13 42 1 0.04 -0.02 -0.01 0.40 -0.21 -0.06 -0.37 0.26 -0.11 43 1 0.01 0.00 -0.03 0.29 0.04 -0.59 -0.28 0.13 0.10 44 1 -0.01 0.06 0.05 0.01 -0.04 -0.04 0.05 0.04 0.00 45 1 -0.10 -0.17 -0.05 0.00 0.11 0.04 -0.05 0.03 0.01 46 1 0.00 -0.01 -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 0.01 0.00 94 95 96 A A A Frequencies -- 1313.9428 1314.4622 1327.9761 Red. masses -- 3.4524 3.0204 1.4287 Frc consts -- 3.5117 3.0747 1.4844 IR Inten -- 20.9802 43.5340 15.3561 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 -0.01 0.00 0.00 0.02 -0.01 -0.01 5 7 -0.03 -0.01 0.00 -0.12 -0.05 -0.01 -0.02 0.01 -0.02 6 7 -0.04 -0.02 0.00 -0.15 -0.09 0.00 0.03 0.01 0.01 7 7 -0.02 0.03 -0.03 -0.06 0.10 -0.13 0.02 -0.01 0.02 8 7 0.02 0.04 -0.12 0.00 -0.01 0.03 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 0.06 -0.01 0.04 0.23 -0.02 0.15 -0.02 0.00 -0.02 11 6 0.01 0.00 0.01 0.03 -0.01 0.03 -0.02 -0.01 0.00 12 6 0.01 -0.01 -0.01 0.05 0.01 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 -0.02 -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 -0.03 0.00 0.01 -0.01 0.00 0.00 18 6 -0.07 -0.07 0.24 0.02 0.02 -0.06 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 0.05 -0.02 -0.03 0.02 -0.01 -0.02 21 6 0.00 0.01 -0.10 0.00 0.00 0.03 0.00 0.00 0.01 22 6 0.08 -0.04 0.02 -0.02 0.01 -0.01 -0.01 0.01 0.00 23 6 -0.03 0.01 0.06 0.01 0.00 -0.02 0.01 0.00 -0.01 24 6 0.04 -0.01 -0.08 -0.01 0.00 0.02 0.00 0.00 0.01 25 6 0.03 -0.01 -0.04 -0.01 0.00 0.01 -0.01 0.00 0.00 26 6 0.00 0.01 -0.01 0.01 0.00 0.00 -0.03 0.01 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 -0.03 28 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 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 0.01 0.00 -0.01 31 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 0.03 32 1 0.12 0.16 -0.08 0.44 0.58 -0.30 -0.04 -0.05 0.02 33 1 0.05 0.04 -0.01 0.19 0.13 -0.02 -0.05 -0.04 0.01 34 1 -0.12 0.07 0.02 0.06 -0.03 -0.01 -0.20 0.09 0.01 35 1 0.13 0.15 0.01 0.06 0.10 0.03 0.42 0.71 0.27 36 1 0.12 -0.01 -0.05 -0.04 0.00 0.01 -0.01 0.00 0.00 37 1 -0.09 0.10 -0.39 0.02 -0.03 0.10 0.01 -0.02 0.06 38 1 -0.03 0.02 0.01 0.01 -0.01 0.00 0.03 -0.02 0.01 39 1 0.16 -0.12 0.28 -0.04 0.03 -0.07 -0.01 0.01 -0.03 40 1 0.52 -0.24 0.03 -0.13 0.06 -0.01 -0.05 0.02 0.00 41 1 -0.03 0.00 0.05 0.00 0.00 -0.01 -0.03 -0.01 0.05 42 1 0.07 -0.04 0.00 -0.02 0.01 0.00 0.09 -0.05 -0.01 43 1 0.03 -0.01 -0.03 -0.01 0.00 0.02 0.03 0.00 -0.06 44 1 0.07 0.09 0.04 0.20 0.23 0.08 0.09 0.13 0.08 45 1 0.01 0.02 0.00 -0.04 -0.03 -0.02 -0.01 0.10 0.03 46 1 -0.02 -0.03 0.03 -0.01 -0.03 -0.02 -0.03 -0.16 -0.08 47 1 0.00 0.03 0.04 -0.01 0.02 0.00 -0.05 0.15 0.01 48 1 -0.04 -0.01 -0.01 -0.02 0.01 0.01 -0.14 0.07 0.05 97 98 99 A A A Frequencies -- 1338.0037 1346.5569 1353.8359 Red. masses -- 2.2028 3.5974 3.9254 Frc consts -- 2.3234 3.8432 4.2390 IR Inten -- 4.4444 0.2400 2.7496 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 0.02 0.00 -0.01 0.02 0.00 -0.01 5 7 0.00 0.00 0.00 0.19 0.01 0.10 0.14 0.03 0.06 6 7 0.00 0.00 0.00 -0.08 0.01 -0.05 -0.04 0.01 -0.04 7 7 0.00 0.00 0.00 -0.16 -0.02 -0.07 -0.13 -0.02 -0.05 8 7 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.03 0.04 -0.01 -0.03 0.03 11 6 0.00 0.00 0.00 0.11 0.03 0.03 0.10 0.02 0.04 12 6 0.00 0.00 0.00 -0.08 0.00 -0.03 -0.06 -0.03 -0.02 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.02 16 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 17 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 18 6 0.01 0.00 -0.02 0.00 -0.01 0.03 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 -0.04 0.01 0.04 0.02 0.00 -0.04 0.00 0.00 0.01 21 6 -0.02 0.03 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.06 -0.03 -0.02 -0.02 0.01 0.00 0.01 0.00 0.00 23 6 -0.16 0.04 0.20 0.01 0.00 -0.01 0.00 0.00 0.00 24 6 0.01 0.01 -0.07 0.01 -0.01 0.02 0.00 0.00 -0.01 25 6 0.11 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.12 0.07 -0.01 0.14 -0.10 0.03 27 6 0.00 0.00 0.00 0.07 0.00 -0.11 -0.07 -0.01 0.15 28 6 0.00 0.00 0.00 0.05 -0.06 0.10 -0.05 0.09 -0.16 29 6 0.00 0.00 0.00 -0.10 0.06 -0.01 0.13 -0.08 0.01 30 6 0.00 0.00 0.00 0.04 0.01 -0.09 -0.07 -0.01 0.14 31 6 0.00 0.00 0.00 0.06 -0.08 0.12 -0.07 0.09 -0.15 32 1 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.01 -0.01 33 1 0.00 0.00 0.00 0.25 0.16 0.00 0.16 0.07 0.03 34 1 0.01 -0.01 0.00 -0.24 0.11 0.01 -0.24 0.11 0.00 35 1 -0.01 0.01 0.03 0.01 -0.01 -0.08 0.07 0.24 0.37 36 1 -0.06 0.02 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 37 1 0.14 -0.12 0.38 0.03 -0.02 0.09 -0.01 0.01 -0.04 38 1 0.45 -0.22 0.03 0.08 -0.04 0.02 -0.04 0.02 -0.01 39 1 -0.12 0.14 -0.50 -0.02 0.02 -0.07 0.01 -0.01 0.03 40 1 -0.36 0.18 -0.08 -0.06 0.03 -0.01 0.02 -0.02 0.00 41 1 0.00 0.00 0.00 -0.04 0.00 0.06 0.03 -0.01 -0.02 42 1 0.00 0.00 0.00 0.12 -0.06 -0.03 -0.06 0.03 0.02 43 1 0.00 0.00 0.00 0.01 0.01 -0.04 0.04 0.00 -0.06 44 1 0.00 0.00 0.00 -0.38 -0.44 -0.11 -0.28 -0.34 -0.10 45 1 0.00 0.00 0.00 0.32 0.29 0.12 0.25 0.33 0.13 46 1 0.00 0.00 0.00 0.00 0.01 0.02 0.02 -0.05 -0.09 47 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.07 -0.04 48 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.05 0.04 100 101 102 A A A Frequencies -- 1358.1965 1380.9154 1385.8097 Red. masses -- 2.8378 1.6669 1.3597 Frc consts -- 3.0843 1.8729 1.5385 IR Inten -- 3.6412 26.1644 10.5982 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 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 7 0.01 0.00 0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 12 6 0.00 -0.01 0.00 0.02 0.05 0.02 -0.06 -0.11 -0.06 13 6 -0.01 0.00 0.01 0.00 -0.02 0.01 0.05 0.00 0.01 14 6 -0.01 -0.01 0.08 0.05 0.02 -0.15 0.02 0.03 -0.03 15 6 -0.01 0.01 -0.03 0.01 -0.02 0.05 -0.01 0.01 0.02 16 6 0.02 0.00 -0.02 -0.06 0.00 0.08 -0.01 -0.01 0.03 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 0.01 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 -0.02 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 27 6 -0.01 -0.01 0.03 0.00 0.01 -0.02 -0.02 0.01 0.00 28 6 -0.02 0.03 -0.04 0.01 -0.02 0.03 0.00 -0.01 0.02 29 6 0.02 -0.02 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 -0.04 0.00 -0.01 0.02 0.01 -0.01 0.01 32 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.05 0.03 33 1 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.03 0.06 -0.03 34 1 -0.16 0.08 0.01 0.21 -0.08 0.00 0.00 0.00 0.00 35 1 0.10 -0.05 -0.39 -0.27 -0.04 0.78 -0.20 -0.19 0.18 36 1 0.19 -0.06 0.02 0.09 -0.03 0.01 0.02 0.00 0.00 37 1 0.11 -0.11 0.37 0.02 -0.02 0.05 0.00 0.00 0.00 38 1 0.44 -0.23 0.10 0.12 -0.06 0.02 0.01 -0.01 0.00 39 1 -0.07 0.08 -0.30 -0.01 0.02 -0.08 0.00 0.00 -0.01 40 1 -0.19 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 -0.02 -0.01 0.01 -0.02 42 1 0.02 -0.01 0.01 -0.04 0.02 0.00 -0.06 0.04 0.00 43 1 0.02 -0.01 -0.02 -0.03 0.00 0.04 -0.02 0.00 0.02 44 1 0.04 0.06 0.04 -0.07 -0.14 -0.13 0.25 0.48 0.35 45 1 -0.02 0.01 0.00 -0.06 -0.24 -0.08 0.22 0.57 0.20 46 1 -0.02 0.03 0.09 0.05 -0.02 -0.17 0.00 -0.01 -0.07 47 1 0.03 -0.04 0.06 -0.06 0.04 -0.12 0.01 -0.05 -0.07 48 1 0.01 -0.04 -0.04 0.00 0.02 0.05 0.03 -0.05 -0.01 103 104 105 A A A Frequencies -- 1403.3962 1413.7914 1439.9449 Red. masses -- 3.3819 1.2195 2.3601 Frc consts -- 3.9244 1.4362 2.8831 IR Inten -- 31.1794 5.8624 14.1805 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 4 8 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.04 5 7 -0.04 0.09 -0.11 0.00 -0.01 0.01 0.03 0.03 -0.01 6 7 0.12 0.11 -0.03 -0.01 -0.01 0.00 -0.02 -0.03 0.01 7 7 -0.14 -0.03 -0.05 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 -0.14 -0.18 0.09 0.01 0.01 -0.01 0.02 0.03 -0.02 11 6 0.22 0.03 0.10 -0.01 0.00 0.00 -0.02 -0.03 0.01 12 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.01 -0.02 0.02 13 6 0.02 0.01 -0.01 -0.02 0.01 0.00 -0.04 0.07 -0.08 14 6 0.00 0.00 0.01 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 0.02 -0.01 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 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 0.02 -0.01 0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 26 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.10 -0.03 -0.09 27 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.10 0.05 0.02 28 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.02 -0.06 0.14 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 -0.08 0.05 0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.03 0.10 32 1 -0.02 0.25 -0.25 0.00 -0.01 0.01 -0.01 -0.07 0.06 33 1 -0.19 -0.41 0.28 0.01 0.02 -0.01 0.08 0.07 -0.02 34 1 0.22 -0.10 0.00 0.01 0.00 0.00 0.61 -0.29 -0.01 35 1 -0.01 -0.03 -0.04 0.04 0.03 -0.07 0.20 0.20 -0.15 36 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 38 1 0.02 -0.01 0.00 -0.01 0.00 0.00 0.06 -0.03 -0.01 39 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.07 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.01 41 1 0.00 0.01 -0.04 0.01 0.00 0.00 0.03 0.07 -0.24 42 1 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.29 0.19 -0.07 43 1 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.02 0.06 -0.13 44 1 0.22 0.31 0.18 -0.04 -0.07 -0.04 -0.03 -0.11 -0.15 45 1 -0.32 -0.12 -0.04 0.01 -0.02 -0.01 0.09 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 0.04 -0.07 -0.06 0.22 -0.38 -0.38 0.00 0.01 0.00 48 1 0.00 -0.10 -0.03 0.00 -0.52 -0.12 -0.08 0.02 0.00 106 107 108 A A A Frequencies -- 1450.1371 1466.2636 1487.8063 Red. masses -- 3.0961 2.1945 2.1662 Frc consts -- 3.8361 2.7797 2.8251 IR Inten -- 27.1768 90.6600 119.0790 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 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 4 8 0.00 0.00 0.00 -0.03 -0.01 0.03 -0.03 -0.01 0.04 5 7 0.00 0.00 0.00 0.06 0.11 -0.06 -0.06 -0.14 0.09 6 7 0.00 0.00 0.00 -0.02 -0.04 0.03 0.03 0.06 -0.03 7 7 0.00 0.00 0.00 -0.03 0.00 -0.02 0.03 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 -0.03 -0.05 0.03 11 6 0.00 0.00 0.00 -0.02 -0.07 0.06 0.01 0.09 -0.07 12 6 0.00 0.00 0.00 -0.07 -0.05 0.05 0.04 0.02 -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 0.01 0.00 -0.01 0.02 -0.01 0.00 16 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.03 17 6 0.04 -0.02 0.02 0.00 0.00 -0.01 0.02 0.00 -0.01 18 6 -0.03 0.04 -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 -0.04 0.00 0.11 0.01 0.00 -0.01 0.00 0.00 0.00 21 6 0.14 -0.09 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 0.01 -0.01 -0.01 0.00 0.00 25 6 -0.10 0.07 -0.12 0.01 -0.01 0.01 0.01 -0.01 0.01 26 6 -0.03 0.01 0.03 -0.08 0.01 0.10 -0.05 0.00 0.07 27 6 0.03 -0.02 0.00 0.06 -0.03 0.00 0.03 -0.02 0.01 28 6 0.00 0.02 -0.04 0.01 0.03 -0.10 0.01 0.02 -0.06 29 6 -0.02 0.01 0.02 -0.05 0.01 0.05 -0.03 0.01 0.03 30 6 0.02 -0.01 0.00 0.04 -0.02 -0.01 0.03 -0.01 -0.01 31 6 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.01 -0.03 32 1 0.00 0.00 0.00 -0.02 -0.11 0.09 0.02 0.14 -0.12 33 1 0.00 0.00 0.00 0.15 0.08 0.01 -0.16 -0.07 -0.03 34 1 -0.04 0.01 0.00 0.53 -0.24 -0.01 0.56 -0.27 -0.01 35 1 -0.01 -0.01 -0.01 0.05 0.05 -0.02 0.08 0.08 -0.04 36 1 -0.10 0.05 -0.06 0.01 0.00 0.00 0.00 0.01 -0.02 37 1 -0.04 0.10 -0.50 0.01 -0.01 0.04 0.00 0.00 0.01 38 1 0.33 -0.15 -0.10 -0.02 0.01 0.01 -0.02 0.01 0.00 39 1 -0.03 0.09 -0.47 0.00 -0.01 0.03 -0.01 0.00 0.00 40 1 0.35 -0.15 -0.07 -0.03 0.02 0.00 -0.03 0.02 0.00 41 1 0.00 -0.02 0.05 0.02 -0.05 0.07 0.03 -0.03 0.02 42 1 0.08 -0.05 0.02 0.18 -0.12 0.04 0.10 -0.06 0.03 43 1 0.01 -0.01 0.03 0.01 -0.03 0.06 0.00 -0.02 0.04 44 1 0.01 0.02 0.01 0.30 0.23 -0.40 -0.22 -0.23 0.16 45 1 0.01 0.00 0.00 0.31 -0.18 0.05 0.07 0.45 0.11 46 1 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 0.02 0.13 47 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.04 0.04 -0.10 48 1 0.01 0.00 0.00 -0.04 0.02 0.00 -0.18 0.01 0.00 109 110 111 A A A Frequencies -- 1494.6694 1499.8132 1504.0131 Red. masses -- 1.3662 1.0765 1.0822 Frc consts -- 1.7983 1.4267 1.4424 IR Inten -- 5.4020 2.4354 29.8567 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 0.01 5 7 0.05 0.07 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 6 7 -0.04 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.02 -0.01 -0.01 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 -0.01 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 0.03 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.02 14 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.01 0.01 15 6 0.00 0.00 0.00 0.02 -0.02 0.04 -0.05 -0.01 0.02 16 6 0.01 -0.01 0.01 0.03 -0.01 0.02 0.02 -0.01 0.02 17 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 18 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 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 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.01 0.00 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 -0.01 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 -0.12 0.10 0.00 0.00 0.00 0.00 0.01 -0.01 33 1 0.09 0.04 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 34 1 0.12 -0.07 -0.01 -0.07 0.03 0.00 0.08 -0.03 0.00 35 1 0.01 0.01 -0.01 0.02 -0.04 -0.10 0.05 0.08 -0.05 36 1 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.02 37 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.01 38 1 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 39 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 40 1 -0.01 0.01 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 41 1 -0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 42 1 0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 43 1 -0.02 -0.01 0.06 0.01 0.00 -0.02 0.00 0.00 0.00 44 1 -0.26 -0.17 0.55 0.04 0.04 -0.04 -0.02 -0.02 0.01 45 1 -0.68 0.17 -0.04 0.03 -0.05 -0.01 0.00 0.04 0.01 46 1 0.02 0.03 0.01 0.32 0.39 -0.08 0.18 0.13 -0.56 47 1 -0.03 0.03 -0.04 -0.35 0.37 -0.46 -0.09 0.19 0.35 48 1 -0.04 -0.02 0.00 -0.28 -0.38 -0.08 0.64 -0.15 -0.04 112 113 114 A A A Frequencies -- 1513.1012 1525.0521 1545.4178 Red. masses -- 3.2610 3.2540 6.2721 Frc consts -- 4.3988 4.4589 8.8258 IR Inten -- 2.4933 295.9089 51.5470 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 0.01 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 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.05 -0.04 0.06 0.00 0.00 0.00 -0.25 0.14 -0.19 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 0.00 -0.01 0.00 11 6 0.00 0.01 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 0.00 0.00 0.00 13 6 0.00 0.01 -0.03 0.03 -0.03 0.02 0.01 0.00 0.02 14 6 0.00 -0.02 0.04 0.00 0.01 -0.01 -0.02 0.04 -0.07 15 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 16 6 -0.09 0.07 -0.14 0.00 0.00 0.00 0.29 -0.20 0.33 17 6 -0.19 0.05 0.01 0.00 0.00 0.00 -0.13 0.03 0.01 18 6 0.24 -0.08 0.02 0.00 0.00 0.00 0.14 -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 0.06 -0.04 0.02 21 6 0.01 0.01 -0.08 0.00 0.00 0.00 0.01 0.00 -0.01 22 6 -0.07 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 0.00 -0.09 0.00 0.00 0.00 0.02 0.01 -0.14 25 6 -0.13 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 -0.06 -0.02 0.15 0.00 0.00 0.00 28 6 0.00 0.00 -0.01 0.14 -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 0.19 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.19 -0.09 -0.06 -0.01 0.00 0.00 32 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 33 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 34 1 0.14 -0.07 0.00 0.07 -0.03 0.01 -0.09 0.06 0.00 35 1 0.00 0.00 0.09 -0.06 -0.05 0.05 0.07 0.05 -0.34 36 1 0.16 -0.12 0.22 0.00 0.00 0.00 -0.01 -0.03 0.09 37 1 0.11 -0.09 0.22 0.00 0.00 0.00 0.04 -0.04 0.08 38 1 0.31 -0.16 0.07 0.00 0.00 0.00 0.20 -0.10 0.01 39 1 0.16 -0.12 0.26 0.00 0.00 0.00 0.16 -0.12 0.28 40 1 0.38 -0.19 0.07 0.00 0.00 0.00 0.30 -0.16 0.10 41 1 0.01 0.00 0.00 0.27 -0.01 -0.39 0.00 0.00 0.01 42 1 0.01 -0.01 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 0.04 -0.03 0.02 0.14 0.03 0.03 -0.04 45 1 -0.02 0.09 0.02 -0.13 0.01 -0.02 0.02 -0.08 -0.02 46 1 0.14 0.13 -0.20 -0.02 -0.02 0.02 -0.06 -0.05 0.15 47 1 -0.12 0.15 -0.08 0.02 -0.02 0.03 0.06 -0.08 0.08 48 1 0.07 -0.20 -0.04 0.01 0.04 0.01 -0.03 0.19 0.04 115 116 117 A A A Frequencies -- 1559.1139 1565.1264 1605.3550 Red. masses -- 3.8089 3.7362 6.8841 Frc consts -- 5.4551 5.3924 10.4529 IR Inten -- 83.3968 15.9365 0.3020 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 -0.12 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.05 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.14 -0.11 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.03 0.02 -0.02 -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 0.12 0.21 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.24 0.18 -0.03 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 -0.01 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 0.00 0.00 0.01 0.02 -0.01 0.00 0.06 -0.04 0.05 17 6 0.00 0.00 0.00 -0.16 0.04 0.01 -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 -0.26 0.07 0.27 21 6 0.00 0.00 0.00 0.00 -0.02 0.15 0.08 0.00 -0.22 22 6 0.00 0.00 0.00 0.15 -0.07 -0.03 -0.21 0.09 0.09 23 6 0.00 0.00 0.00 -0.14 0.07 -0.05 0.19 -0.05 -0.25 24 6 0.00 0.00 0.00 0.04 -0.03 0.10 -0.06 -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 0.00 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 -0.08 -0.45 0.37 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.36 -0.43 0.20 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.07 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 0.15 -0.44 0.22 -0.13 0.17 38 1 0.00 0.00 0.00 -0.38 0.20 -0.12 0.26 -0.15 0.18 39 1 0.00 0.00 0.01 -0.10 0.10 -0.34 -0.22 0.14 -0.23 40 1 0.00 0.00 0.00 -0.26 0.14 -0.09 -0.23 0.14 -0.20 41 1 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.13 0.12 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 45 1 0.14 -0.01 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1644.1169 1658.7885 1671.4265 Red. masses -- 7.2368 5.7154 7.9329 Frc consts -- 11.5256 9.2657 13.0574 IR Inten -- 15.0563 134.9657 3.1532 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 0.00 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 0.01 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 -0.11 0.07 -0.12 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.14 -0.11 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 -0.29 0.16 0.02 0.00 0.00 0.00 -0.02 -0.07 0.23 27 6 0.19 -0.07 -0.12 0.00 0.00 0.00 0.12 0.06 -0.35 28 6 -0.27 0.17 -0.03 0.00 0.00 0.00 0.04 -0.14 0.33 29 6 0.38 -0.21 -0.02 0.00 0.00 0.00 0.00 0.06 -0.16 30 6 -0.20 0.09 0.08 0.00 0.00 0.00 -0.11 -0.06 0.34 31 6 0.19 -0.14 0.08 0.00 0.00 0.00 -0.03 0.14 -0.35 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 -0.04 0.01 0.01 0.00 0.00 0.03 -0.01 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 0.04 -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 0.05 0.29 42 1 -0.47 0.25 0.05 0.00 0.00 0.00 0.06 0.04 -0.19 43 1 -0.06 0.11 -0.19 0.00 0.00 0.00 0.27 -0.05 -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 -- 2336.3607 3064.5828 3109.0456 Red. masses -- 12.6839 1.0345 1.0830 Frc consts -- 40.7927 5.7241 6.1677 IR Inten -- 221.8595 27.5908 0.9646 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 0.01 -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 0.01 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 -0.07 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 -0.01 0.00 0.74 -0.55 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 -0.15 0.12 -0.05 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 -0.44 0.30 -0.09 -0.11 0.07 -0.02 47 1 0.00 0.00 0.00 0.51 0.33 -0.12 -0.07 -0.05 0.02 48 1 0.00 0.00 0.00 0.00 -0.17 0.53 0.00 0.02 -0.06 124 125 126 A A A Frequencies -- 3113.8469 3140.0188 3152.5844 Red. masses -- 1.0608 1.1031 1.1034 Frc consts -- 6.0599 6.4079 6.4615 IR Inten -- 17.5723 33.5479 23.7708 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 0.01 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 0.01 0.00 0.00 0.07 0.04 -0.05 -0.06 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 0.20 -0.15 0.06 -0.05 0.04 -0.01 0.13 -0.10 0.04 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 0.51 -0.39 0.18 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.08 0.22 -0.66 0.00 0.00 0.01 0.00 0.01 -0.02 46 1 -0.04 0.03 -0.01 -0.19 0.15 -0.05 0.63 -0.45 0.12 47 1 -0.02 -0.02 0.01 -0.62 -0.41 0.13 0.14 0.10 -0.04 48 1 0.00 0.00 -0.01 0.02 -0.17 0.58 -0.01 -0.16 0.54 127 128 129 A A A Frequencies -- 3172.9624 3208.9289 3215.3879 Red. masses -- 1.1077 1.0886 1.0899 Frc consts -- 6.5704 6.6045 6.6392 IR Inten -- 4.3740 7.7231 3.8639 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 -0.01 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 0.72 -0.31 -0.33 -0.05 0.02 0.02 38 1 0.00 0.00 0.00 -0.10 -0.03 0.51 0.01 0.00 -0.05 39 1 0.00 0.00 0.00 0.06 -0.03 -0.03 0.78 -0.32 -0.34 40 1 0.00 0.00 0.00 -0.01 0.00 0.03 -0.08 -0.02 0.39 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 -0.55 0.42 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.08 0.21 -0.65 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 -- 3222.4786 3224.3739 3233.1249 Red. masses -- 1.0894 1.0955 1.0941 Frc consts -- 6.6652 6.7107 6.7385 IR Inten -- 2.9075 8.7534 2.5281 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 -0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.01 -0.07 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 0.01 -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 -0.44 0.19 0.20 0.04 -0.02 -0.02 38 1 0.00 0.00 0.00 -0.16 -0.05 0.83 0.01 0.00 -0.07 39 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.34 0.14 0.14 40 1 0.00 0.00 0.00 -0.02 -0.01 0.09 -0.17 -0.05 0.89 41 1 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.06 -0.18 0.59 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.57 0.44 -0.31 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 -- 3234.2045 3253.5054 3263.7709 Red. masses -- 1.0965 1.0911 1.0964 Frc consts -- 6.7576 6.8047 6.8812 IR Inten -- 0.9452 7.2656 8.5553 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 0.88 0.06 0.44 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.05 0.10 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 0.71 -0.56 0.41 0.00 0.00 0.00 42 1 -0.08 -0.22 0.74 0.00 -0.01 0.02 0.00 0.00 0.00 43 1 0.45 -0.35 0.24 -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 -- 3277.7282 3283.0992 3570.5090 Red. masses -- 1.0997 1.0950 1.0672 Frc consts -- 6.9607 6.9540 8.0160 IR Inten -- 0.1989 7.6912 726.0869 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 -0.05 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.06 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 -0.13 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.62 -0.37 0.67 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 -0.14 -0.46 0.87 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 -- 7954.56618******************** X 0.07849 0.96584 -0.24697 Y -0.51454 0.25144 0.81977 Z 0.85386 0.06274 0.51670 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01089 0.00342 0.00311 Rotational constants (GHZ): 0.22688 0.07122 0.06481 Zero-point vibrational energy 939273.6 (Joules/Mol) 224.49177 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.80 29.89 34.47 46.94 51.61 (Kelvin) 64.00 87.13 100.20 111.39 133.68 154.71 203.95 218.81 229.67 250.15 270.78 291.65 319.26 323.72 363.36 393.17 410.00 415.58 424.73 454.83 491.66 543.36 560.29 570.54 581.40 588.90 630.22 667.83 681.03 691.21 771.10 779.83 817.77 818.23 819.89 837.68 860.64 900.54 915.54 930.10 948.92 959.67 997.87 1007.27 1022.59 1037.38 1059.07 1093.14 1111.97 1113.03 1121.95 1134.90 1188.96 1221.12 1231.83 1237.94 1249.42 1271.36 1282.83 1286.63 1328.70 1355.01 1363.09 1400.83 1408.39 1409.66 1425.39 1455.33 1473.17 1486.06 1493.55 1527.95 1551.31 1589.32 1606.47 1626.44 1648.78 1658.07 1684.83 1697.18 1733.48 1736.71 1764.97 1771.56 1779.42 1789.66 1821.61 1864.65 1890.47 1891.22 1910.66 1925.09 1937.39 1947.87 1954.14 1986.83 1993.87 2019.17 2034.13 2071.76 2086.42 2109.62 2140.62 2150.49 2157.89 2163.94 2177.01 2194.21 2223.51 2243.21 2251.86 2309.74 2365.51 2386.62 2404.81 3361.50 4409.25 4473.22 4480.13 4517.78 4535.86 4565.18 4616.93 4626.22 4636.42 4639.15 4651.74 4653.29 4681.06 4695.83 4715.91 4723.64 5137.16 Zero-point correction= 0.357750 (Hartree/Particle) Thermal correction to Energy= 0.384346 Thermal correction to Enthalpy= 0.385290 Thermal correction to Gibbs Free Energy= 0.297112 Sum of electronic and zero-point Energies= -1795.086243 Sum of electronic and thermal Energies= -1795.059648 Sum of electronic and thermal Enthalpies= -1795.058704 Sum of electronic and thermal Free Energies= -1795.146882 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.181 101.902 185.586 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.971 Vibrational 239.403 95.940 104.500 Vibration 1 0.593 1.987 7.588 Vibration 2 0.593 1.986 6.559 Vibration 3 0.593 1.985 6.276 Vibration 4 0.594 1.983 5.663 Vibration 5 0.594 1.982 5.475 Vibration 6 0.595 1.980 5.049 Vibration 7 0.597 1.973 4.439 Vibration 8 0.598 1.969 4.164 Vibration 9 0.599 1.964 3.955 Vibration 10 0.602 1.954 3.598 Vibration 11 0.606 1.943 3.313 Vibration 12 0.615 1.912 2.780 Vibration 13 0.619 1.900 2.646 Vibration 14 0.621 1.892 2.554 Vibration 15 0.627 1.875 2.393 Vibration 16 0.633 1.856 2.245 Vibration 17 0.639 1.836 2.108 Vibration 18 0.648 1.808 1.944 Vibration 19 0.650 1.803 1.919 Vibration 20 0.664 1.758 1.713 Vibration 21 0.676 1.723 1.575 Vibration 22 0.683 1.702 1.504 Vibration 23 0.685 1.694 1.481 Vibration 24 0.689 1.683 1.444 Vibration 25 0.703 1.643 1.330 Vibration 26 0.721 1.592 1.204 Vibration 27 0.748 1.518 1.049 Vibration 28 0.757 1.493 1.002 Vibration 29 0.763 1.478 0.975 Vibration 30 0.769 1.461 0.948 Vibration 31 0.774 1.450 0.929 Vibration 32 0.798 1.387 0.833 Vibration 33 0.822 1.330 0.754 Vibration 34 0.830 1.309 0.728 Vibration 35 0.837 1.293 0.709 Vibration 36 0.891 1.171 0.574 Vibration 37 0.897 1.157 0.561 Vibration 38 0.924 1.100 0.507 Vibration 39 0.925 1.099 0.507 Vibration 40 0.926 1.096 0.505 Vibration 41 0.939 1.070 0.481 Vibration 42 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.217869-136 -136.661805 -314.675436 Total V=0 0.779125D+28 27.891607 64.222798 Vib (Bot) 0.226144-152 -152.645614 -351.479516 Vib (Bot) 1 0.167458D+02 1.223905 2.818145 Vib (Bot) 2 0.997212D+01 0.998787 2.299793 Vib (Bot) 3 0.864527D+01 0.936779 2.157013 Vib (Bot) 4 0.634550D+01 0.802466 1.847746 Vib (Bot) 5 0.576936D+01 0.761127 1.752560 Vib (Bot) 6 0.464935D+01 0.667392 1.536727 Vib (Bot) 7 0.340975D+01 0.532722 1.226638 Vib (Bot) 8 0.296173D+01 0.471546 1.085774 Vib (Bot) 9 0.266109D+01 0.425059 0.978735 Vib (Bot) 10 0.221169D+01 0.344725 0.793758 Vib (Bot) 11 0.190565D+01 0.280043 0.644823 Vib (Bot) 12 0.143379D+01 0.156486 0.360323 Vib (Bot) 13 0.133249D+01 0.124663 0.287047 Vib (Bot) 14 0.126662D+01 0.102647 0.236354 Vib (Bot) 15 0.115765D+01 0.063579 0.146395 Vib (Bot) 16 0.106411D+01 0.026987 0.062141 Vib (Bot) 17 0.982629D+00 -0.007610 -0.017523 Vib (Bot) 18 0.890705D+00 -0.050266 -0.115742 Vib (Bot) 19 0.877293D+00 -0.056855 -0.130914 Vib (Bot) 20 0.771881D+00 -0.112450 -0.258926 Vib (Bot) 21 0.706048D+00 -0.151166 -0.348072 Vib (Bot) 22 0.672908D+00 -0.172045 -0.396147 Vib (Bot) 23 0.662483D+00 -0.178825 -0.411760 Vib (Bot) 24 0.645959D+00 -0.189795 -0.437019 Vib (Bot) 25 0.596021D+00 -0.224738 -0.517479 Vib (Bot) 26 0.542784D+00 -0.265373 -0.611044 Vib (Bot) 27 0.479539D+00 -0.319176 -0.734931 Vib (Bot) 28 0.461216D+00 -0.336096 -0.773890 Vib (Bot) 29 0.450608D+00 -0.346201 -0.797157 Vib (Bot) 30 0.439749D+00 -0.356795 -0.821551 Vib (Bot) 31 0.432470D+00 -0.364044 -0.838243 Vib (Bot) 32 0.395277D+00 -0.403098 -0.928167 Vib (Bot) 33 0.365171D+00 -0.437504 -1.007390 Vib (Bot) 34 0.355342D+00 -0.449353 -1.034674 Vib (Bot) 35 0.348002D+00 -0.458419 -1.055548 Vib (Bot) 36 0.296755D+00 -0.527601 -1.214847 Vib (Bot) 37 0.291753D+00 -0.534984 -1.231847 Vib (Bot) 38 0.271212D+00 -0.566690 -1.304853 Vib (Bot) 39 0.270975D+00 -0.567070 -1.305728 Vib (Bot) 40 0.270118D+00 -0.568446 -1.308896 Vib (Bot) 41 0.261144D+00 -0.583120 -1.342684 Vib (Bot) 42 0.250093D+00 -0.601898 -1.385922 Vib (V=0) 0.808720D+12 11.907798 27.418719 Vib (V=0) 1 0.172532D+02 1.236870 2.847999 Vib (V=0) 2 0.104846D+02 1.020554 2.349912 Vib (V=0) 3 0.915972D+01 0.961882 2.214816 Vib (V=0) 4 0.686517D+01 0.836651 1.926461 Vib (V=0) 5 0.629098D+01 0.798718 1.839117 Vib (V=0) 6 0.517616D+01 0.714007 1.644063 Vib (V=0) 7 0.394621D+01 0.596180 1.372756 Vib (V=0) 8 0.350364D+01 0.544520 1.253803 Vib (V=0) 9 0.320765D+01 0.506187 1.165539 Vib (V=0) 10 0.276751D+01 0.442089 1.017947 Vib (V=0) 11 0.247015D+01 0.392724 0.904280 Vib (V=0) 12 0.201847D+01 0.305023 0.702341 Vib (V=0) 13 0.192321D+01 0.284026 0.653995 Vib (V=0) 14 0.186174D+01 0.269919 0.621511 Vib (V=0) 15 0.176102D+01 0.245763 0.565891 Vib (V=0) 16 0.167573D+01 0.224203 0.516247 Vib (V=0) 17 0.160252D+01 0.204805 0.471580 Vib (V=0) 18 0.152145D+01 0.182257 0.419662 Vib (V=0) 19 0.150977D+01 0.178912 0.411960 Vib (V=0) 20 0.141967D+01 0.152189 0.350427 Vib (V=0) 21 0.136516D+01 0.135184 0.311272 Vib (V=0) 22 0.133833D+01 0.126565 0.291426 Vib (V=0) 23 0.132999D+01 0.123848 0.285172 Vib (V=0) 24 0.131686D+01 0.119540 0.275252 Vib (V=0) 25 0.127797D+01 0.106522 0.245275 Vib (V=0) 26 0.123798D+01 0.092714 0.213481 Vib (V=0) 27 0.119279D+01 0.076564 0.176295 Vib (V=0) 28 0.118024D+01 0.071969 0.165714 Vib (V=0) 29 0.117309D+01 0.069331 0.159640 Vib (V=0) 30 0.116587D+01 0.066649 0.153465 Vib (V=0) 31 0.116108D+01 0.064863 0.149353 Vib (V=0) 32 0.113737D+01 0.055903 0.128721 Vib (V=0) 33 0.111915D+01 0.048889 0.112572 Vib (V=0) 34 0.111341D+01 0.046654 0.107425 Vib (V=0) 35 0.110918D+01 0.045004 0.103625 Vib (V=0) 36 0.108143D+01 0.033999 0.078287 Vib (V=0) 37 0.107890D+01 0.032979 0.075938 Vib (V=0) 38 0.106882D+01 0.028905 0.066555 Vib (V=0) 39 0.106871D+01 0.028859 0.066449 Vib (V=0) 40 0.106830D+01 0.028693 0.066068 Vib (V=0) 41 0.106409D+01 0.026978 0.062119 Vib (V=0) 42 0.105906D+01 0.024920 0.057380 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359207D+09 8.555345 19.699409 Rotational 0.268203D+08 7.428464 17.104671 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000097 0.000002250 0.000001545 2 9 0.000000419 0.000002125 0.000001467 3 9 -0.000002050 -0.000000650 -0.000000821 4 8 -0.000000478 -0.000000414 -0.000000423 5 7 0.000001551 -0.000000538 -0.000000061 6 7 0.000002287 -0.000001525 -0.000000211 7 7 0.000002509 -0.000001874 -0.000000277 8 7 -0.000000288 0.000000373 0.000000408 9 7 -0.000000126 -0.000003519 -0.000002312 10 6 0.000002494 -0.000001743 -0.000001040 11 6 0.000002616 -0.000000308 -0.000000034 12 6 0.000001143 0.000000249 0.000000490 13 6 -0.000000108 0.000000433 0.000000326 14 6 -0.000000623 0.000001418 0.000000689 15 6 -0.000001993 0.000001561 0.000000578 16 6 -0.000000279 0.000001260 0.000000779 17 6 0.000000424 0.000001430 0.000000991 18 6 -0.000000040 0.000000553 0.000000260 19 6 0.000000028 -0.000002919 -0.000001737 20 6 -0.000000047 -0.000000327 -0.000000238 21 6 0.000000559 -0.000000351 -0.000000215 22 6 0.000000448 -0.000001144 -0.000000614 23 6 -0.000000081 -0.000001991 -0.000001322 24 6 -0.000000641 -0.000001968 -0.000001524 25 6 -0.000000701 -0.000001124 -0.000000866 26 6 -0.000000521 0.000000636 0.000000336 27 6 -0.000001006 -0.000000122 -0.000000352 28 6 -0.000001428 0.000000071 -0.000000339 29 6 -0.000001151 0.000000839 0.000000354 30 6 -0.000000446 0.000001526 0.000000865 31 6 -0.000000262 0.000001495 0.000000793 32 1 0.000002728 -0.000002842 -0.000001215 33 1 0.000002129 -0.000000051 0.000000449 34 1 -0.000000499 -0.000000432 -0.000000328 35 1 -0.000000315 0.000002097 0.000001267 36 1 0.000000606 0.000001732 0.000001192 37 1 0.000001079 0.000000230 0.000000381 38 1 0.000001012 -0.000001211 -0.000000542 39 1 -0.000001103 -0.000002617 -0.000001905 40 1 -0.000001072 -0.000001151 -0.000000941 41 1 -0.000001336 -0.000000742 -0.000000733 42 1 -0.000001392 0.000000911 0.000000318 43 1 -0.000000244 0.000002185 0.000001372 44 1 0.000001571 0.000001065 0.000000978 45 1 0.000001504 0.000000292 0.000000571 46 1 -0.000002359 0.000000889 0.000000085 47 1 -0.000002351 0.000002198 0.000000928 48 1 -0.000002265 0.000001745 0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003519 RMS 0.000001271 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 0.000000298 RMS 0.000000046 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 --- 0.00080 0.00207 0.00227 0.00333 0.00433 Eigenvalues --- 0.00738 0.00853 0.00993 0.01439 0.01554 Eigenvalues --- 0.01573 0.01638 0.01715 0.01748 0.01836 Eigenvalues --- 0.01880 0.02004 0.02179 0.02217 0.02304 Eigenvalues --- 0.02356 0.02375 0.02403 0.02521 0.02535 Eigenvalues --- 0.02694 0.02725 0.02860 0.02877 0.03236 Eigenvalues --- 0.03647 0.03691 0.03791 0.04323 0.04394 Eigenvalues --- 0.04629 0.04642 0.04785 0.04883 0.05154 Eigenvalues --- 0.05359 0.05801 0.06317 0.06600 0.07265 Eigenvalues --- 0.07678 0.07937 0.08037 0.08404 0.09558 Eigenvalues --- 0.10328 0.10666 0.11221 0.11415 0.11558 Eigenvalues --- 0.11696 0.11887 0.12036 0.12059 0.12252 Eigenvalues --- 0.12868 0.13811 0.14803 0.15500 0.15734 Eigenvalues --- 0.16302 0.17366 0.17461 0.17728 0.17975 Eigenvalues --- 0.18345 0.18817 0.19157 0.19165 0.19415 Eigenvalues --- 0.19561 0.19824 0.19921 0.20956 0.21543 Eigenvalues --- 0.22060 0.22484 0.22718 0.23448 0.23661 Eigenvalues --- 0.25183 0.26227 0.26299 0.27204 0.27749 Eigenvalues --- 0.29089 0.29432 0.30047 0.30570 0.33482 Eigenvalues --- 0.33739 0.34017 0.34244 0.34434 0.34471 Eigenvalues --- 0.34824 0.35052 0.35140 0.35517 0.36023 Eigenvalues --- 0.36388 0.36610 0.36615 0.36818 0.36832 Eigenvalues --- 0.37195 0.37246 0.37571 0.37674 0.37883 Eigenvalues --- 0.38074 0.38301 0.40056 0.40965 0.41724 Eigenvalues --- 0.42355 0.42867 0.43274 0.44904 0.45845 Eigenvalues --- 0.46411 0.46628 0.47117 0.47177 0.47810 Eigenvalues --- 0.48228 0.49412 0.51400 0.51806 0.52541 Eigenvalues --- 0.56697 0.60098 1.23524 Angle between quadratic step and forces= 83.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31192 0.00000 0.00000 0.00000 0.00000 3.31192 R2 3.26280 0.00000 0.00000 0.00000 0.00000 3.26280 R3 2.57737 0.00000 0.00000 0.00000 0.00000 2.57737 R4 2.55705 0.00000 0.00000 0.00000 0.00000 2.55705 R5 2.67219 0.00000 0.00000 0.00000 0.00000 2.67219 R6 1.84920 0.00000 0.00000 0.00000 0.00000 1.84920 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55253 0.00000 0.00000 0.00000 0.00000 2.55253 R9 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R10 2.50397 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50556 0.00000 0.00000 0.00000 0.00000 2.50556 R13 2.46827 0.00000 0.00000 0.00000 0.00000 2.46827 R14 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R15 2.20022 0.00000 0.00000 0.00000 0.00000 2.20022 R16 2.04395 0.00000 0.00000 0.00000 0.00000 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THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 8 hours 52 minutes 9.0 seconds. File lengths (MBytes): RWF= 1792 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 15:05:32 2023.