Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_water.com Output=Isavuconazole_GALJUC_2113413_opt_water.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-10482.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= 10484. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Dec-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=water) ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-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=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.98204 7.95331 6.68285 F -2.04596 10.80179 2.77576 F 2.34412 9.40912 -0.12326 O 1.10024 8.43757 4.41423 N 1.1341 11.20386 5.10458 N 2.10861 10.90669 6.00814 N 2.77539 12.59455 4.63966 N -0.48322 7.37785 6.50081 N 3.76553 4.21424 12.03338 C 3.06234 11.76632 5.68407 C 1.55796 12.20796 4.30118 C -0.10405 10.44996 5.08683 C -0.05385 9.20213 4.14495 C -1.34795 8.32703 4.36357 C -1.36159 7.09158 3.43854 C -1.46344 7.87972 5.80223 C -2.1927 7.25787 8.05412 C -0.86682 7.02366 7.78466 C 2.98568 4.69485 11.31597 C 0.12412 6.43674 8.70449 C -0.12574 6.3416 10.08477 C 0.80523 5.77123 10.94184 C 2.02213 5.28433 10.43415 C 2.28603 5.38329 9.05828 C 1.34649 5.95306 8.20813 C 0.04757 9.65826 2.68608 C 1.16423 9.31951 1.9134 C 1.25724 9.75283 0.5962 C 0.27142 10.52604 -0.00461 C -0.84685 10.87316 0.75273 C -0.93624 10.4379 2.06777 H 3.99801 11.80307 6.22561 H 0.95333 12.61939 3.50453 H 0.99363 8.06417 5.31256 H -2.2168 8.94941 4.13107 H -2.74403 7.04366 8.95815 H -1.04956 6.73351 10.49901 H 0.60316 5.70607 12.00596 H 3.22589 5.01102 8.66388 H 1.5512 6.02274 7.14604 H 1.95607 8.72411 2.34869 H 0.38212 10.84521 -1.03509 H -1.64967 11.47427 0.33934 H -0.91901 11.11336 4.79022 H -0.27422 10.12715 6.11512 H -0.46965 6.48326 3.6072 H -2.24694 6.47813 3.63361 H -1.38087 7.39647 2.38857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.757 estimate D2E/DX2 ! ! R2 R(1,17) 1.7283 estimate D2E/DX2 ! ! R3 R(2,31) 1.3657 estimate D2E/DX2 ! ! R4 R(3,28) 1.348 estimate D2E/DX2 ! ! R5 R(4,13) 1.4103 estimate D2E/DX2 ! ! R6 R(4,34) 0.9787 estimate D2E/DX2 ! ! R7 R(5,6) 1.3618 estimate D2E/DX2 ! ! R8 R(5,11) 1.354 estimate D2E/DX2 ! ! R9 R(5,12) 1.4497 estimate D2E/DX2 ! ! R10 R(6,10) 1.3242 estimate D2E/DX2 ! ! R11 R(7,10) 1.3635 estimate D2E/DX2 ! ! R12 R(7,11) 1.3214 estimate D2E/DX2 ! ! R13 R(8,16) 1.3041 estimate D2E/DX2 ! ! R14 R(8,18) 1.386 estimate D2E/DX2 ! ! R15 R(9,19) 1.1635 estimate D2E/DX2 ! ! R16 R(10,32) 1.0817 estimate D2E/DX2 ! ! R17 R(11,33) 1.0814 estimate D2E/DX2 ! ! R18 R(12,13) 1.5642 estimate D2E/DX2 ! ! R19 R(12,44) 1.0919 estimate D2E/DX2 ! ! R20 R(12,45) 1.0911 estimate D2E/DX2 ! ! R21 R(13,14) 1.5774 estimate D2E/DX2 ! ! R22 R(13,26) 1.5319 estimate D2E/DX2 ! ! R23 R(14,15) 1.5434 estimate D2E/DX2 ! ! R24 R(14,16) 1.511 estimate D2E/DX2 ! ! R25 R(14,35) 1.0938 estimate D2E/DX2 ! ! R26 R(15,46) 1.0927 estimate D2E/DX2 ! ! R27 R(15,47) 1.0946 estimate D2E/DX2 ! ! R28 R(15,48) 1.0935 estimate D2E/DX2 ! ! R29 R(17,18) 1.3731 estimate D2E/DX2 ! ! R30 R(17,36) 1.0803 estimate D2E/DX2 ! ! R31 R(18,20) 1.4739 estimate D2E/DX2 ! ! R32 R(19,23) 1.433 estimate D2E/DX2 ! ! R33 R(20,21) 1.4059 estimate D2E/DX2 ! ! R34 R(20,25) 1.4052 estimate D2E/DX2 ! ! R35 R(21,22) 1.388 estimate D2E/DX2 ! ! R36 R(21,37) 1.0857 estimate D2E/DX2 ! ! R37 R(22,23) 1.4056 estimate D2E/DX2 ! ! R38 R(22,38) 1.0851 estimate D2E/DX2 ! ! R39 R(23,24) 1.4044 estimate D2E/DX2 ! ! R40 R(24,25) 1.3893 estimate D2E/DX2 ! ! R41 R(24,39) 1.0851 estimate D2E/DX2 ! ! R42 R(25,40) 1.0839 estimate D2E/DX2 ! ! R43 R(26,27) 1.3995 estimate D2E/DX2 ! ! R44 R(26,31) 1.3993 estimate D2E/DX2 ! ! R45 R(27,28) 1.3898 estimate D2E/DX2 ! ! R46 R(27,41) 1.0821 estimate D2E/DX2 ! ! R47 R(28,29) 1.3895 estimate D2E/DX2 ! ! R48 R(29,30) 1.3945 estimate D2E/DX2 ! ! R49 R(29,42) 1.0844 estimate D2E/DX2 ! ! R50 R(30,31) 1.3881 estimate D2E/DX2 ! ! R51 R(30,43) 1.0848 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.2018 estimate D2E/DX2 ! ! A2 A(13,4,34) 107.035 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.3606 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.3861 estimate D2E/DX2 ! ! A5 A(11,5,12) 130.2208 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.2024 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.2627 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.7383 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.4796 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.5016 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.0171 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.6939 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.9707 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.3338 estimate D2E/DX2 ! ! A15 A(5,12,13) 113.2542 estimate D2E/DX2 ! ! A16 A(5,12,44) 108.9545 estimate D2E/DX2 ! ! A17 A(5,12,45) 105.9921 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.1859 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.6615 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.624 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.1066 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.1287 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.8026 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.4373 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.7575 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.5781 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.6079 estimate D2E/DX2 ! ! A28 A(13,14,16) 111.0316 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.852 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4504 estimate D2E/DX2 ! ! A31 A(15,14,35) 108.7272 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.0666 estimate D2E/DX2 ! ! A33 A(14,15,46) 110.2363 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.4224 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.6362 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.7056 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.5302 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.2466 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.4085 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.0639 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.5065 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.7282 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.7066 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.5486 estimate D2E/DX2 ! ! A45 A(8,18,17) 113.9194 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.5883 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.4868 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.3411 estimate D2E/DX2 ! ! A49 A(18,20,25) 120.0971 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.5614 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.9849 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.0925 estimate D2E/DX2 ! ! A53 A(22,21,37) 118.913 estimate D2E/DX2 ! ! A54 A(21,22,23) 120.0003 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.3519 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6457 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.1566 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.3633 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.4799 estimate D2E/DX2 ! ! A60 A(23,24,25) 120.0866 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6469 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.2664 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.8839 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.2291 estimate D2E/DX2 ! ! A65 A(24,25,40) 119.886 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.4334 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.6947 estimate D2E/DX2 ! ! A68 A(27,26,31) 116.8641 estimate D2E/DX2 ! ! A69 A(26,27,28) 120.0794 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.6656 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.254 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7067 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.8921 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.4012 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.2056 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.148 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.6463 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2164 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.6311 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1525 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.3856 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.381 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.2332 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8872 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1619 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0385 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.3641 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.387 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.252 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 66.8797 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -53.8906 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -174.0045 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.1719 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 178.305 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.2849 estimate D2E/DX2 ! ! D11 D(6,5,11,33) -179.8545 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -178.1758 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 2.2547 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -90.2003 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 146.7959 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 30.0723 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 87.4928 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -35.511 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -152.2346 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.011 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.5152 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1527 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.6709 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.256 estimate D2E/DX2 ! ! D25 D(10,7,11,33) 179.8077 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.3226 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -178.6799 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.6382 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.8352 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 49.96 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 171.1446 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -67.3356 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 172.2809 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -66.5345 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 54.9853 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -68.2021 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 52.9825 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 174.5022 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -59.8076 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 62.6054 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -179.1721 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 179.0212 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.5658 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 59.6567 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 57.9977 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -179.5893 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -61.3668 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -1.426 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.624 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 117.9161 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.0339 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -121.2507 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.7993 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.6488 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.7807 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.4019 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.6667 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.4652 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.2826 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.4938 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.3744 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 56.443 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 135.5616 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -46.2173 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -100.7829 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 77.4382 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 17.469 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -164.3098 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.6534 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.7848 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.8504 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.2811 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 165.51 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -14.7308 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -15.403 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 164.3562 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.1286 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.0121 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.6341 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 178.2251 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.2836 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.3527 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.4822 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.8815 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3249 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.795 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.5476 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 0.9226 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9987 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1455 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5248 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.3284 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8521 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0381 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.2951 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.8147 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.0234 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6573 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8661 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.2322 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -179.1098 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 0.5347 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.1003 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.5442 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -0.8121 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 179.0596 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.7973 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.0745 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.9202 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.0617 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.4374 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.5806 estimate D2E/DX2 ! ! D113 D(3,28,29,30) 179.9916 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0895 estimate D2E/DX2 ! ! D115 D(27,28,29,30) 0.0098 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.9287 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0375 estimate D2E/DX2 ! ! D118 D(28,29,30,43) -179.9683 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9551 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.114 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.8686 estimate D2E/DX2 ! ! D122 D(29,30,31,26) -0.0056 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.1988 estimate D2E/DX2 ! ! D124 D(43,30,31,26) 179.9271 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982039 7.953312 6.682847 2 9 0 -2.045958 10.801794 2.775763 3 9 0 2.344124 9.409118 -0.123261 4 8 0 1.100241 8.437572 4.414225 5 7 0 1.134096 11.203864 5.104580 6 7 0 2.108606 10.906688 6.008136 7 7 0 2.775386 12.594546 4.639657 8 7 0 -0.483223 7.377846 6.500808 9 7 0 3.765534 4.214237 12.033377 10 6 0 3.062344 11.766323 5.684074 11 6 0 1.557956 12.207960 4.301182 12 6 0 -0.104054 10.449962 5.086828 13 6 0 -0.053849 9.202131 4.144950 14 6 0 -1.347952 8.327031 4.363566 15 6 0 -1.361594 7.091579 3.438544 16 6 0 -1.463439 7.879719 5.802229 17 6 0 -2.192698 7.257870 8.054122 18 6 0 -0.866824 7.023657 7.784662 19 6 0 2.985684 4.694852 11.315975 20 6 0 0.124121 6.436741 8.704490 21 6 0 -0.125742 6.341602 10.084774 22 6 0 0.805228 5.771230 10.941836 23 6 0 2.022127 5.284326 10.434149 24 6 0 2.286033 5.383294 9.058282 25 6 0 1.346494 5.953056 8.208126 26 6 0 0.047571 9.658259 2.686078 27 6 0 1.164232 9.319509 1.913400 28 6 0 1.257243 9.752828 0.596203 29 6 0 0.271418 10.526040 -0.004612 30 6 0 -0.846851 10.873163 0.752733 31 6 0 -0.936244 10.437900 2.067774 32 1 0 3.998010 11.803066 6.225606 33 1 0 0.953332 12.619388 3.504531 34 1 0 0.993632 8.064173 5.312562 35 1 0 -2.216802 8.949405 4.131072 36 1 0 -2.744029 7.043661 8.958148 37 1 0 -1.049564 6.733514 10.499014 38 1 0 0.603156 5.706067 12.005956 39 1 0 3.225887 5.011015 8.663875 40 1 0 1.551202 6.022743 7.146039 41 1 0 1.956072 8.724111 2.348689 42 1 0 0.382120 10.845208 -1.035092 43 1 0 -1.649666 11.474272 0.339335 44 1 0 -0.919014 11.113364 4.790219 45 1 0 -0.274218 10.127149 6.115125 46 1 0 -0.469648 6.483260 3.607201 47 1 0 -2.246935 6.478131 3.633608 48 1 0 -1.380869 7.396474 2.388573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924977 0.000000 3 F 8.764159 5.442123 0.000000 4 O 4.695334 4.262942 4.804157 0.000000 5 N 5.477187 3.962044 5.658233 2.851334 0.000000 6 N 5.923878 5.264944 6.316028 3.107070 1.361762 7 N 7.672263 5.471144 5.746158 4.487467 2.200905 8 N 2.570677 5.295425 7.483198 2.825634 4.382190 9 N 9.388216 12.762161 13.296279 9.109985 10.187619 10 C 7.216035 5.956789 6.308518 4.067302 2.090530 11 C 6.662275 4.158413 5.294079 3.799751 1.353999 12 C 4.130779 3.039046 5.849954 2.439761 1.449724 13 C 4.071212 2.898636 4.900076 1.410313 2.517745 14 C 2.861638 3.022049 5.910495 2.451211 3.871154 15 C 3.727456 3.830578 5.638243 2.970569 5.090681 16 C 1.757000 4.247040 7.207498 2.968200 4.275961 17 C 1.728321 6.359403 9.595844 5.048167 5.944596 18 C 2.559764 6.383866 8.862046 4.150704 5.353564 19 C 8.227828 11.642482 12.389190 8.074466 9.185698 20 C 4.004405 7.675463 9.575627 4.833478 6.058454 21 C 4.725373 8.775089 10.941383 6.168570 7.073268 22 C 6.102775 10.006027 11.748992 7.057345 7.980929 23 C 6.799811 10.278261 11.339158 6.858011 8.014601 24 C 6.324576 9.359291 10.025536 5.683483 7.130060 25 C 5.006366 8.033029 9.074780 4.541712 6.103122 26 C 5.297126 2.387170 3.637116 2.363193 3.068971 27 C 6.465731 3.639527 2.355454 2.652552 3.706121 28 C 7.632628 4.094136 1.347989 4.041267 4.737735 29 C 7.869309 3.629980 2.357478 4.957294 5.225658 30 C 6.946280 2.352786 3.618441 4.809344 4.792920 31 C 5.626487 1.365699 4.076744 3.695188 3.754357 32 H 7.984407 7.030897 6.983870 4.796323 3.133328 33 H 6.881940 3.581968 5.039942 4.282139 2.143954 34 H 4.206653 4.813421 5.760284 0.978673 3.149706 35 H 2.844177 2.301607 6.254017 3.368223 4.154374 36 H 2.461932 7.268614 10.675049 6.112989 6.870017 37 H 4.448089 8.785915 11.467724 6.674589 7.338414 38 H 6.799943 10.871095 12.800838 8.083477 8.839494 39 H 7.149820 9.797721 9.865829 5.858258 7.442819 40 H 4.948931 7.407982 8.058473 3.673904 5.584402 41 H 6.615436 4.529393 2.594293 2.254105 3.797335 42 H 8.902090 4.518856 2.596777 6.000622 6.195940 43 H 7.376484 2.558409 4.519869 5.778258 5.525397 44 H 4.221853 2.329187 6.139610 3.373222 2.079008 45 H 3.518547 3.839993 6.803583 2.763489 2.040555 46 H 4.234709 4.671807 5.513103 2.633472 5.205597 47 H 3.466179 4.412522 6.616840 3.956306 5.993970 48 H 4.616774 3.491198 4.922968 3.367946 5.310175 6 7 8 9 10 6 N 0.000000 7 N 2.272927 0.000000 8 N 4.406022 6.426226 0.000000 9 N 9.156301 11.219495 7.659613 0.000000 10 C 1.324237 1.363490 5.700599 9.891518 0.000000 11 C 2.215901 1.321420 5.686367 11.338424 2.090602 12 C 2.439933 3.618063 3.403088 10.105074 3.480745 13 C 3.324634 4.444973 3.010389 10.084347 4.319102 14 C 4.615954 5.940524 2.493293 10.093999 5.746580 15 C 5.761957 6.988556 3.198585 10.413342 6.816661 16 C 4.686624 6.445836 1.304114 8.922170 5.966772 17 C 6.000096 8.051120 2.312895 7.784517 7.318384 18 C 5.204532 7.361491 1.385958 6.884995 6.507205 19 C 8.217623 10.345173 6.512880 1.163539 9.040458 20 C 5.584705 7.840321 2.471995 5.411183 6.794153 21 C 6.515466 8.784370 3.747854 4.844044 7.678389 22 C 7.239691 9.495084 4.895309 3.518395 8.287326 23 C 7.155978 9.358571 5.111827 2.596553 8.103181 24 C 6.312112 8.471474 4.264703 3.522330 7.261611 25 C 5.473504 7.673662 2.879727 4.848483 6.565748 26 C 4.103963 4.458613 4.475957 11.438209 4.745605 27 C 4.491975 4.555674 5.246759 11.629467 4.879315 28 C 5.598681 5.170072 6.598039 12.952855 5.761856 29 C 6.298674 5.667257 7.266436 14.034275 6.456680 30 C 6.029520 5.584974 6.737198 13.887704 6.355916 31 C 5.001732 5.004188 5.405640 12.655194 5.552571 32 H 2.102530 2.153250 6.303948 9.559005 1.081701 33 H 3.245926 2.146860 6.206056 12.300254 3.150565 34 H 3.131594 4.914441 2.015955 8.226470 4.257171 35 H 5.105240 6.202230 3.330277 10.984379 6.181927 36 H 6.868305 8.940114 3.355807 7.735443 8.169276 37 H 6.896188 9.127650 4.089200 5.646786 8.088300 38 H 8.080018 10.316593 5.855059 3.496705 9.096181 39 H 6.562029 8.596931 4.902881 3.504229 7.385130 40 H 5.045636 7.139270 2.528144 5.662158 6.116339 41 H 4.263621 4.571660 5.000268 10.835419 4.647976 42 H 7.252006 6.402397 8.340336 15.040018 7.292410 43 H 6.825105 6.271273 7.490330 14.791319 7.131239 44 H 3.269942 3.983109 4.131601 11.045645 4.132377 45 H 2.509378 4.191078 2.784080 9.290201 3.742371 46 H 5.654962 6.996001 3.028767 9.699777 6.685740 47 H 6.649905 7.977868 3.484394 10.575023 7.769030 48 H 6.131825 7.025794 4.209108 11.385708 7.049684 11 12 13 14 15 11 C 0.000000 12 C 2.543634 0.000000 13 C 3.414283 1.564205 0.000000 14 C 4.848691 2.564610 1.577433 0.000000 15 C 5.953593 3.946769 2.581402 1.543436 0.000000 16 C 5.487772 2.994307 2.546034 1.511018 2.493701 17 C 7.256401 4.832879 4.861733 3.934070 4.692755 18 C 6.700089 4.427154 4.319049 3.692447 4.374717 19 C 10.377501 9.026076 8.998773 8.961535 9.311125 20 C 7.399458 5.407909 5.335584 4.958207 5.510567 21 C 8.408266 6.469819 6.593126 6.178021 6.801630 22 C 9.278813 7.549731 7.662033 7.378478 7.920722 23 C 9.260964 7.732935 7.694992 7.580730 7.978360 24 C 8.350818 6.867029 6.648263 6.626597 6.914107 25 C 7.377855 5.662928 5.387657 5.260840 5.601686 26 C 3.375026 2.532466 1.531877 2.556094 3.023210 27 C 3.768245 3.599600 2.545057 3.646833 3.697233 28 C 4.454769 4.743926 3.823066 4.797183 4.692489 29 C 4.798322 5.105833 4.367768 5.151600 5.130066 30 C 4.489573 4.417604 3.863721 4.446572 4.666789 31 C 3.787117 3.131673 2.573015 3.145780 3.641126 32 H 3.133881 4.467061 5.245146 6.642990 7.661017 33 H 1.081432 2.885851 3.619695 4.945521 5.993322 34 H 4.302595 2.635879 1.937907 2.540217 3.163064 35 H 4.989581 2.762036 2.177712 1.093756 2.159281 36 H 8.177065 5.793054 5.921396 4.970539 5.690294 37 H 8.670746 6.633079 6.889096 6.346027 7.076426 38 H 10.126687 8.418968 8.628414 8.311582 8.898339 39 H 8.579691 7.312039 6.981605 7.099903 7.257948 40 H 6.808096 5.155627 4.657385 4.632169 4.834492 41 H 4.013468 3.836676 2.737670 3.890241 3.854848 42 H 5.631652 6.153900 5.451844 6.203215 6.094562 43 H 5.150084 5.096746 4.710835 5.117675 5.375507 44 H 2.751850 1.091897 2.194925 2.851258 4.265871 45 H 3.313159 1.091127 2.187649 2.731536 4.190603 46 H 6.112690 4.249433 2.802556 2.177842 1.092733 47 H 6.910412 4.741227 3.534299 2.181614 1.094622 48 H 5.953584 4.270202 2.847146 2.183487 1.093513 16 17 18 19 20 16 C 0.000000 17 C 2.447353 0.000000 18 C 2.240275 1.373101 0.000000 19 C 7.767848 6.635088 5.721479 0.000000 20 C 3.609107 2.542613 1.473949 4.247655 0.000000 21 C 4.742935 3.038980 2.510959 3.729425 1.405940 22 C 6.000678 4.420017 3.785773 2.460276 2.431569 23 C 6.351371 5.227251 4.288484 1.433017 2.814642 24 C 5.558108 4.957964 3.775368 2.461837 2.430799 25 C 4.170863 3.775200 2.494852 3.732124 1.405178 26 C 3.893167 6.292580 5.811437 10.379934 6.826809 27 C 4.909240 7.295739 6.623280 10.635486 7.450576 28 C 6.165497 8.587634 7.977091 11.978487 8.833160 29 C 6.613029 9.038584 8.615978 13.020203 9.622501 30 C 5.902398 8.257840 8.016678 12.823491 9.157241 31 C 4.557234 6.894029 6.659180 11.571229 7.821742 32 H 6.737902 7.894754 6.995714 8.801328 7.067484 33 H 5.795227 7.703386 7.276311 11.311383 8.121101 34 H 2.512169 4.280067 3.264238 7.166698 3.861316 35 H 2.122392 4.272259 4.345074 9.838186 5.719227 36 H 3.506954 1.080331 2.213903 6.626150 2.942614 37 H 4.852305 2.749400 2.735925 4.594213 2.164700 38 H 6.890704 5.083491 4.660065 2.678632 3.415119 39 H 6.197440 5.897560 4.644785 2.681658 3.413985 40 H 3.787116 4.045608 2.693792 4.605366 2.153305 41 H 4.932848 7.205145 6.356893 9.884698 6.998879 42 H 7.677836 10.105073 9.692893 14.041164 10.693952 43 H 6.542072 8.808568 8.709404 13.708889 9.924659 44 H 3.431767 5.209623 5.069035 9.951354 6.187120 45 H 2.561853 3.958919 3.573541 8.196685 4.525770 46 H 2.784936 4.831566 4.230952 8.634982 5.131967 47 H 2.698376 4.489084 4.408351 9.464626 5.597987 48 H 3.448680 5.725096 5.433324 10.298740 6.563299 21 22 23 24 25 21 C 0.000000 22 C 1.388015 0.000000 23 C 2.419346 1.405583 0.000000 24 C 2.790824 2.427149 1.404440 0.000000 25 C 2.416662 2.792705 2.420508 1.389290 0.000000 26 C 8.109929 9.156450 9.113878 7.993186 6.775599 27 C 8.792230 9.707308 9.466882 8.234171 7.140714 28 C 10.177529 11.094574 10.832255 9.579041 8.508091 29 C 10.929912 11.946460 11.811362 10.613320 9.461344 30 C 10.399136 11.514205 11.541055 10.437230 9.197886 31 C 9.039295 10.176419 10.261945 9.208654 7.939058 32 H 7.856596 8.295766 8.006867 7.222769 6.721870 33 H 9.158307 10.111019 10.147170 9.218530 8.168131 34 H 5.195600 6.081267 5.917432 4.784123 3.600780 35 H 6.827865 8.100615 8.433866 7.567699 6.188502 36 H 2.935575 4.260437 5.290565 5.297959 4.299341 37 H 1.085650 2.135962 3.397004 3.876211 3.405639 38 H 2.150846 1.085095 2.159148 3.409551 3.877766 39 H 3.875930 3.409783 2.158149 1.085115 2.151108 40 H 3.398526 3.876572 3.402749 2.146053 1.083878 41 H 8.358069 9.158937 8.786987 7.502571 6.510248 42 H 12.007989 13.014264 12.851324 11.633297 10.502392 43 H 11.119363 12.286750 12.397692 11.340625 10.068698 44 H 7.171562 8.327893 8.630292 7.830861 6.591160 45 H 5.487306 6.590628 6.883321 6.141760 4.942713 46 H 6.488242 7.478580 7.365705 6.206286 4.974736 47 H 6.792322 7.951453 8.117723 7.153569 5.840775 48 H 7.868901 8.976566 8.987371 7.872997 6.587045 26 27 28 29 30 26 C 0.000000 27 C 1.399541 0.000000 28 C 2.416573 1.389757 0.000000 29 C 2.836012 2.435488 1.389491 0.000000 30 C 2.452306 2.793822 2.388904 1.394486 0.000000 31 C 1.399297 2.384665 2.728778 2.400208 1.388084 32 H 5.721401 5.726559 6.588282 7.371153 7.368157 33 H 3.202898 3.669520 4.094863 4.142608 3.723218 34 H 3.214741 3.627572 5.016482 5.903789 5.663024 35 H 2.778105 4.060349 5.020934 5.077489 4.121988 36 H 7.346293 8.371527 9.657737 10.077249 9.251660 37 H 8.414262 9.235856 10.606756 11.245195 10.590929 38 H 10.138472 10.734592 12.123802 12.945885 12.467415 39 H 8.211737 8.269368 9.562828 10.690512 10.655428 40 H 5.947196 6.196686 7.543229 8.546891 8.375655 41 H 2.151474 1.082121 2.148913 3.409257 3.875807 42 H 3.920188 3.410727 2.149478 1.084441 2.169670 43 H 3.418438 3.877977 3.388137 2.169794 1.084777 44 H 2.734781 3.979185 4.917003 4.975187 4.045268 45 H 3.475884 4.513969 5.739685 6.156948 5.444235 46 H 3.346132 3.685490 4.768473 5.471603 5.249906 47 H 4.034326 4.761156 5.677036 5.997025 5.438380 48 H 2.691583 3.225119 3.965429 4.272186 3.879241 31 32 33 34 35 31 C 0.000000 32 H 6.595310 0.000000 33 H 3.223920 4.164216 0.000000 34 H 4.459557 4.882546 4.901080 0.000000 35 H 2.848270 7.152226 4.889896 3.533616 0.000000 36 H 7.890893 8.693320 8.631405 5.319948 5.216368 37 H 9.209838 8.333089 9.358306 5.731020 6.842755 38 H 11.114291 9.061505 10.963159 7.107367 8.971355 39 H 9.501735 7.257636 9.469460 5.053319 8.104325 40 H 7.174244 6.343989 7.558687 2.799993 5.643867 41 H 3.373645 5.355367 4.185050 3.185334 4.543184 42 H 3.395845 8.167612 4.907359 6.957069 6.085862 43 H 2.137882 8.164100 4.255039 6.583980 4.590628 44 H 2.805041 5.168477 2.725212 3.637117 2.607958 45 H 4.112894 4.590516 3.812261 2.550965 3.016153 46 H 4.269277 7.424039 6.299800 2.747495 3.067386 47 H 4.455280 8.606551 6.926284 3.979408 2.521026 48 H 3.090449 7.941865 5.828609 3.825414 2.479250 36 37 38 39 40 36 H 0.000000 37 H 2.311205 0.000000 38 H 4.720375 2.461301 0.000000 39 H 6.313331 4.961272 4.304802 0.000000 40 H 4.772318 4.302513 4.961640 2.476285 0.000000 41 H 8.282500 8.912021 10.207927 7.435125 5.520496 42 H 11.139543 12.328477 14.018864 11.670252 9.568376 43 H 9.752532 11.227377 13.208234 11.612178 9.289561 44 H 6.104490 7.196560 9.144546 8.332111 6.129133 45 H 4.867304 5.597893 7.417388 6.702364 4.608806 46 H 5.841189 6.920695 8.502589 6.433851 4.101132 47 H 5.377514 6.973716 8.877799 7.576793 5.193303 48 H 6.718779 8.144233 9.964331 8.141992 5.754795 41 42 43 44 45 41 H 0.000000 42 H 4.292593 0.000000 43 H 4.960064 2.532375 0.000000 44 H 4.464943 5.974873 4.524873 0.000000 45 H 4.596602 7.216093 6.088214 1.773065 0.000000 46 H 3.534032 6.426740 6.081249 4.799930 4.427844 47 H 4.935657 6.912312 6.014182 4.958478 4.833722 48 H 3.591572 5.169466 4.571659 4.449324 4.750627 46 47 48 46 H 0.000000 47 H 1.777491 0.000000 48 H 1.774637 1.773002 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2281379 0.0714756 0.0646385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1099694527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 = 0.01105 SCF Done: E(RB3LYP) = -1795.44397570 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93022 -24.72221 -24.71216 -19.15409 -14.42699 Alpha occ. eigenvalues -- -14.36248 -14.35685 -14.34526 -14.33120 -10.28353 Alpha occ. eigenvalues -- -10.27983 -10.27695 -10.27273 -10.25718 -10.24484 Alpha occ. eigenvalues -- -10.24202 -10.24011 -10.23995 -10.23684 -10.23323 Alpha occ. eigenvalues -- -10.22668 -10.22205 -10.22072 -10.21818 -10.21772 Alpha occ. eigenvalues -- -10.21150 -10.21090 -10.20930 -10.20820 -10.20589 Alpha occ. eigenvalues -- -10.18590 -7.99134 -5.95516 -5.95152 -5.94870 Alpha occ. eigenvalues -- -1.22894 -1.22460 -1.08115 -1.03917 -0.98338 Alpha occ. eigenvalues -- -0.91663 -0.90917 -0.88103 -0.87926 -0.84736 Alpha occ. eigenvalues -- -0.82643 -0.81395 -0.80187 -0.77874 -0.76820 Alpha occ. eigenvalues -- -0.75864 -0.74267 -0.73342 -0.67720 -0.66305 Alpha occ. eigenvalues -- -0.64738 -0.63475 -0.62986 -0.62757 -0.60798 Alpha occ. eigenvalues -- -0.59754 -0.59376 -0.56379 -0.56168 -0.54471 Alpha occ. eigenvalues -- -0.53962 -0.53665 -0.52309 -0.51668 -0.50036 Alpha occ. eigenvalues -- -0.49221 -0.48168 -0.47782 -0.47234 -0.46522 Alpha occ. eigenvalues -- -0.46353 -0.46137 -0.45181 -0.44461 -0.44242 Alpha occ. eigenvalues -- -0.43858 -0.43459 -0.43231 -0.42790 -0.42545 Alpha occ. eigenvalues -- -0.41915 -0.41006 -0.40461 -0.40282 -0.38599 Alpha occ. eigenvalues -- -0.38487 -0.38038 -0.38019 -0.37365 -0.36984 Alpha occ. eigenvalues -- -0.36518 -0.35844 -0.35470 -0.35035 -0.34340 Alpha occ. eigenvalues -- -0.33898 -0.33564 -0.30309 -0.30276 -0.29278 Alpha occ. eigenvalues -- -0.28815 -0.28696 -0.28505 -0.27341 -0.26846 Alpha occ. eigenvalues -- -0.26356 -0.24577 -0.23477 Alpha virt. eigenvalues -- -0.06807 -0.03750 -0.02498 -0.01885 -0.00600 Alpha virt. eigenvalues -- 0.00253 0.00660 0.02653 0.02893 0.04778 Alpha virt. eigenvalues -- 0.07507 0.08135 0.09303 0.09762 0.10079 Alpha virt. eigenvalues -- 0.11405 0.11897 0.12662 0.12834 0.13458 Alpha virt. eigenvalues -- 0.14373 0.14453 0.14698 0.15101 0.16121 Alpha virt. eigenvalues -- 0.16167 0.16576 0.17082 0.17204 0.17327 Alpha virt. eigenvalues -- 0.17775 0.18739 0.19132 0.19879 0.20513 Alpha virt. eigenvalues -- 0.21828 0.22075 0.22241 0.22771 0.23946 Alpha virt. eigenvalues -- 0.24217 0.25063 0.25861 0.26094 0.27012 Alpha virt. eigenvalues -- 0.28119 0.29451 0.29542 0.30323 0.30931 Alpha virt. eigenvalues -- 0.32038 0.32391 0.33251 0.34112 0.35626 Alpha virt. eigenvalues -- 0.36240 0.37847 0.38196 0.38995 0.39474 Alpha virt. eigenvalues -- 0.41881 0.42683 0.43657 0.45740 0.47012 Alpha virt. eigenvalues -- 0.47831 0.48400 0.49016 0.49714 0.50302 Alpha virt. eigenvalues -- 0.50747 0.51716 0.52111 0.52289 0.52873 Alpha virt. eigenvalues -- 0.53551 0.53686 0.54133 0.54873 0.55122 Alpha virt. eigenvalues -- 0.55621 0.56037 0.56346 0.57197 0.57341 Alpha virt. eigenvalues -- 0.57593 0.57789 0.58038 0.58655 0.58925 Alpha virt. eigenvalues -- 0.59069 0.59567 0.59796 0.60801 0.61290 Alpha virt. eigenvalues -- 0.62146 0.62455 0.63329 0.64258 0.64470 Alpha virt. eigenvalues -- 0.64742 0.64772 0.65131 0.66125 0.67003 Alpha virt. eigenvalues -- 0.68665 0.69075 0.69567 0.70341 0.71168 Alpha virt. eigenvalues -- 0.71402 0.72648 0.73111 0.74300 0.75429 Alpha virt. eigenvalues -- 0.76195 0.76344 0.77083 0.77234 0.77551 Alpha virt. eigenvalues -- 0.78258 0.78511 0.78608 0.79147 0.80352 Alpha virt. eigenvalues -- 0.80717 0.80874 0.81228 0.81666 0.82698 Alpha virt. eigenvalues -- 0.82779 0.83108 0.83773 0.84505 0.85176 Alpha virt. eigenvalues -- 0.85487 0.85936 0.86522 0.86904 0.87366 Alpha virt. eigenvalues -- 0.87750 0.88184 0.88956 0.89454 0.90522 Alpha virt. eigenvalues -- 0.91230 0.91350 0.92594 0.92847 0.93374 Alpha virt. eigenvalues -- 0.94389 0.95218 0.95612 0.96803 0.97266 Alpha virt. eigenvalues -- 0.98686 0.99150 1.00382 1.00963 1.01271 Alpha virt. eigenvalues -- 1.01821 1.03710 1.05650 1.07275 1.08487 Alpha virt. eigenvalues -- 1.09540 1.09994 1.10237 1.10817 1.12049 Alpha virt. eigenvalues -- 1.12947 1.13681 1.15421 1.15995 1.16674 Alpha virt. eigenvalues -- 1.18365 1.18996 1.19655 1.19980 1.21371 Alpha virt. eigenvalues -- 1.22053 1.22574 1.23844 1.26181 1.26836 Alpha virt. eigenvalues -- 1.27068 1.27633 1.28287 1.29778 1.30904 Alpha virt. eigenvalues -- 1.32635 1.32971 1.33598 1.34816 1.34930 Alpha virt. eigenvalues -- 1.35823 1.36105 1.36835 1.37413 1.37787 Alpha virt. eigenvalues -- 1.37980 1.38705 1.39689 1.39869 1.41537 Alpha virt. eigenvalues -- 1.42269 1.42669 1.43362 1.45026 1.46008 Alpha virt. eigenvalues -- 1.46336 1.47631 1.48691 1.49122 1.49579 Alpha virt. eigenvalues -- 1.50221 1.51312 1.52081 1.52625 1.53499 Alpha virt. eigenvalues -- 1.54519 1.56512 1.58376 1.59787 1.61607 Alpha virt. eigenvalues -- 1.63080 1.65513 1.66146 1.67228 1.68673 Alpha virt. eigenvalues -- 1.69127 1.72319 1.73929 1.74191 1.75185 Alpha virt. eigenvalues -- 1.76072 1.76679 1.77023 1.78002 1.78713 Alpha virt. eigenvalues -- 1.79524 1.79605 1.81144 1.81317 1.82061 Alpha virt. eigenvalues -- 1.82485 1.83326 1.83739 1.85090 1.85669 Alpha virt. eigenvalues -- 1.86196 1.87364 1.87748 1.88807 1.89878 Alpha virt. eigenvalues -- 1.90936 1.91049 1.92030 1.92491 1.92738 Alpha virt. eigenvalues -- 1.93102 1.93200 1.93654 1.94220 1.95535 Alpha virt. eigenvalues -- 1.95639 1.96045 1.96422 1.97255 1.97523 Alpha virt. eigenvalues -- 1.99473 2.00092 2.01577 2.01886 2.03973 Alpha virt. eigenvalues -- 2.04479 2.05568 2.05830 2.06086 2.06938 Alpha virt. eigenvalues -- 2.08435 2.08896 2.09611 2.10360 2.10561 Alpha virt. eigenvalues -- 2.10946 2.12619 2.13240 2.14222 2.14930 Alpha virt. eigenvalues -- 2.15686 2.17020 2.20019 2.21083 2.21954 Alpha virt. eigenvalues -- 2.22266 2.23415 2.23598 2.25429 2.25896 Alpha virt. eigenvalues -- 2.26533 2.27197 2.28000 2.28756 2.29237 Alpha virt. eigenvalues -- 2.29796 2.31199 2.31554 2.31912 2.32589 Alpha virt. eigenvalues -- 2.33736 2.34160 2.35223 2.35528 2.36288 Alpha virt. eigenvalues -- 2.38393 2.38697 2.39397 2.39670 2.40170 Alpha virt. eigenvalues -- 2.40457 2.42006 2.43275 2.44160 2.45254 Alpha virt. eigenvalues -- 2.46502 2.47975 2.48255 2.48869 2.49389 Alpha virt. eigenvalues -- 2.49768 2.50530 2.50799 2.52480 2.53204 Alpha virt. eigenvalues -- 2.54762 2.56273 2.56714 2.56988 2.58150 Alpha virt. eigenvalues -- 2.58380 2.59124 2.60456 2.61355 2.61977 Alpha virt. eigenvalues -- 2.62440 2.63835 2.64174 2.64552 2.65143 Alpha virt. eigenvalues -- 2.65377 2.67839 2.68065 2.69125 2.69489 Alpha virt. eigenvalues -- 2.70666 2.72231 2.73538 2.74503 2.74716 Alpha virt. eigenvalues -- 2.76260 2.77445 2.78732 2.80161 2.81142 Alpha virt. eigenvalues -- 2.81830 2.82759 2.83570 2.85551 2.87284 Alpha virt. eigenvalues -- 2.88290 2.89815 2.90543 2.92042 2.93104 Alpha virt. eigenvalues -- 2.94927 2.96125 3.00733 3.02526 3.04640 Alpha virt. eigenvalues -- 3.04711 3.05527 3.06749 3.07593 3.11285 Alpha virt. eigenvalues -- 3.12733 3.16499 3.16739 3.18542 3.20150 Alpha virt. eigenvalues -- 3.21876 3.24376 3.25132 3.28363 3.32158 Alpha virt. eigenvalues -- 3.34984 3.35265 3.37535 3.38641 3.44778 Alpha virt. eigenvalues -- 3.45870 3.46586 3.47143 3.48282 3.50151 Alpha virt. eigenvalues -- 3.51223 3.55312 3.56884 3.75494 3.77665 Alpha virt. eigenvalues -- 3.82031 3.94088 4.01379 4.03563 4.03846 Alpha virt. eigenvalues -- 4.07890 4.09408 4.11143 4.13065 4.13879 Alpha virt. eigenvalues -- 4.16776 4.20122 4.22303 4.24773 4.29283 Alpha virt. eigenvalues -- 4.31625 4.35923 4.38318 4.41211 4.42360 Alpha virt. eigenvalues -- 4.43053 4.45505 4.50982 4.61663 4.62523 Alpha virt. eigenvalues -- 4.66015 4.73599 4.83706 4.89113 5.26300 Alpha virt. eigenvalues -- 5.69635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.338610 -0.000065 0.000000 -0.000382 -0.000006 -0.000003 2 F -0.000065 9.101528 0.000000 0.000017 -0.000012 -0.000001 3 F 0.000000 0.000000 9.091089 0.000000 0.000000 0.000000 4 O -0.000382 0.000017 0.000000 8.235585 -0.002240 0.002888 5 N -0.000006 -0.000012 0.000000 -0.002240 6.670654 0.287473 6 N -0.000003 -0.000001 0.000000 0.002888 0.287473 6.796218 7 N 0.000000 0.000000 0.000000 -0.000049 -0.075011 -0.065617 8 N -0.081037 0.000000 0.000000 -0.014194 -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 -0.111093 0.465867 11 C 0.000000 -0.000013 0.000000 0.000633 0.387109 -0.101644 12 C 0.001219 -0.006745 0.000000 -0.056286 0.250752 -0.050695 13 C 0.001307 0.001562 -0.000029 0.225246 -0.047978 -0.002248 14 C -0.054748 -0.007205 0.000000 -0.044957 0.003516 0.000008 15 C 0.000492 -0.000124 0.000000 -0.005903 -0.000079 0.000000 16 C 0.298705 0.000254 0.000000 -0.009546 0.000097 -0.000044 17 C 0.306402 0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.075067 0.000000 0.000000 0.000426 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004049 0.000000 0.000000 0.000074 0.000000 -0.000004 21 C 0.000271 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 -0.059661 0.003454 -0.045606 -0.003457 -0.000051 27 C 0.000003 0.002801 -0.038826 -0.008160 0.000913 0.000021 28 C 0.000000 -0.000045 0.289567 0.000740 -0.000009 0.000001 29 C 0.000000 0.002828 -0.043779 -0.000004 0.000010 0.000000 30 C -0.000001 -0.042411 0.003255 -0.000064 -0.000006 0.000000 31 C -0.000028 0.278725 0.000106 0.002937 -0.000944 -0.000014 32 H 0.000000 0.000000 0.000000 0.000003 0.005622 -0.049023 33 H 0.000000 -0.000064 0.000000 0.000023 -0.042777 0.003731 34 H 0.001036 0.000001 0.000000 0.278171 -0.000779 0.003281 35 H -0.002076 0.016407 0.000000 0.003513 0.000009 -0.000002 36 H -0.029755 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 -0.000848 0.016936 -0.000025 0.000004 42 H 0.000000 -0.000019 -0.001099 0.000000 0.000000 0.000000 43 H 0.000000 0.000020 -0.000018 0.000000 0.000000 0.000000 44 H 0.000109 0.015250 0.000000 0.003270 -0.031425 0.003025 45 H -0.000665 0.000122 0.000000 -0.002172 -0.033680 0.004990 46 H 0.000127 -0.000005 0.000000 0.011780 -0.000001 0.000000 47 H 0.003007 -0.000002 0.000000 0.000163 0.000001 0.000000 48 H -0.000252 0.000046 0.000000 0.000035 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.081037 0.000000 0.000000 0.000000 0.001219 2 F 0.000000 0.000000 0.000000 0.000000 -0.000013 -0.006745 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000049 -0.014194 0.000000 0.000307 0.000633 -0.056286 5 N -0.075011 -0.000020 0.000000 -0.111093 0.387109 0.250752 6 N -0.065617 -0.000041 0.000000 0.465867 -0.101644 -0.050695 7 N 6.754811 0.000000 0.000000 0.451904 0.505907 0.005805 8 N 0.000000 6.963465 0.000000 0.000000 -0.000003 -0.005123 9 N 0.000000 0.000000 6.734051 0.000000 0.000000 0.000000 10 C 0.451904 0.000000 0.000000 4.690273 -0.116142 0.008063 11 C 0.505907 -0.000003 0.000000 -0.116142 4.684491 -0.036805 12 C 0.005805 -0.005123 0.000000 0.008063 -0.036805 5.035945 13 C 0.000000 -0.003322 0.000000 0.000279 -0.003524 0.330445 14 C 0.000000 -0.056969 0.000000 0.000005 0.000103 -0.062216 15 C 0.000000 -0.005216 0.000000 0.000000 0.000000 0.004654 16 C 0.000000 0.405526 0.000000 0.000001 -0.000009 -0.007878 17 C 0.000000 -0.099125 0.000000 0.000000 0.000000 -0.000061 18 C 0.000000 0.399790 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 0.556975 -0.022558 -0.000012 0.000000 -0.000006 45 H 0.000000 -0.022558 0.553517 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000012 -0.000009 0.574936 -0.028496 -0.027056 47 H 0.000000 0.000000 -0.000003 -0.028496 0.582640 -0.027606 48 H -0.000001 -0.000006 -0.000005 -0.027056 -0.027606 0.577538 Mulliken charges: 1 1 S 0.288858 2 F -0.303175 3 F -0.302871 4 O -0.593149 5 N -0.256614 6 N -0.298120 7 N -0.503214 8 N -0.517294 9 N -0.532708 10 C 0.207145 11 C 0.280172 12 C -0.075633 13 C 0.269307 14 C -0.117959 15 C -0.311395 16 C 0.087071 17 C -0.341910 18 C 0.265226 19 C 0.256448 20 C 0.101543 21 C -0.132920 22 C -0.091756 23 C 0.093075 24 C -0.088192 25 C -0.123235 26 C -0.001832 27 C -0.163954 28 C 0.353671 29 C -0.145443 30 C -0.136901 31 C 0.312226 32 H 0.128694 33 H 0.156613 34 H 0.335946 35 H 0.133664 36 H 0.172058 37 H 0.123247 38 H 0.133589 39 H 0.132509 40 H 0.128460 41 H 0.135815 42 H 0.131135 43 H 0.134242 44 H 0.152480 45 H 0.152027 46 H 0.126952 47 H 0.121930 48 H 0.124172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288858 2 F -0.303175 3 F -0.302871 4 O -0.257203 5 N -0.256614 6 N -0.298120 7 N -0.503214 8 N -0.517294 9 N -0.532708 10 C 0.335839 11 C 0.436784 12 C 0.228874 13 C 0.269307 14 C 0.015705 15 C 0.061660 16 C 0.087071 17 C -0.169852 18 C 0.265226 19 C 0.256448 20 C 0.101543 21 C -0.009673 22 C 0.041833 23 C 0.093075 24 C 0.044317 25 C 0.005225 26 C -0.001832 27 C -0.028139 28 C 0.353671 29 C -0.014308 30 C -0.002659 31 C 0.312226 Electronic spatial extent (au): = 100098.1181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0153 Y= 1.0226 Z= -3.3352 Tot= 11.5544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.2082 YY= -187.6463 ZZ= -233.9592 XY= -89.1742 XZ= -84.3491 YZ= -7.0867 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0630 YY= 19.6249 ZZ= -26.6880 XY= -89.1742 XZ= -84.3491 YZ= -7.0867 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.4278 YYY= -4961.5698 ZZZ= -3913.0063 XYY= -926.2516 XXY= -1670.5329 XXZ= -1207.7790 XZZ= -952.6471 YZZ= -1559.1562 YYZ= -1184.9940 XYZ= -519.1793 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4116.1879 YYYY= -91441.5004 ZZZZ= -59202.0596 XXXY= -2151.8717 XXXZ= -2782.4469 YYYX= -10915.5941 YYYZ= -26751.0173 ZZZX= -12010.0074 ZZZY= -23918.3011 XXYY= -16073.1106 XXZZ= -10868.3947 YYZZ= -21581.9781 XXYZ= -8417.9804 YYXZ= -4625.1381 ZZXY= -5076.5407 N-N= 3.103109969453D+03 E-N=-1.040703090574D+04 KE= 1.781552746934D+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 0.001279704 -0.000684838 0.000701979 2 9 0.001460094 -0.000566551 -0.000358825 3 9 0.003073273 -0.000961409 -0.001652065 4 8 0.002605834 -0.000883179 0.003839729 5 7 0.001762018 0.001985210 -0.001755936 6 7 0.000433972 0.001432865 -0.001508826 7 7 0.002729325 -0.000069891 0.001386054 8 7 0.002301020 0.000100791 -0.000699514 9 7 0.001254249 -0.000671556 0.001060877 10 6 0.003464730 0.000231435 0.002161966 11 6 -0.005810826 -0.002351284 -0.001047904 12 6 -0.003235094 -0.000719656 0.000025836 13 6 -0.002034563 0.000520605 -0.000714838 14 6 -0.000284664 0.000301504 -0.000047924 15 6 0.000051018 -0.000141335 -0.000577084 16 6 -0.001894491 0.000682964 0.000149291 17 6 -0.000505402 -0.000113990 0.000414647 18 6 -0.000508823 0.000381586 -0.000171624 19 6 -0.001918053 0.001096320 -0.001779792 20 6 -0.000332695 -0.000031790 -0.000247462 21 6 -0.001069132 0.000548874 0.001176772 22 6 -0.000473996 -0.000033915 0.001734117 23 6 -0.000316163 0.000166952 -0.000201801 24 6 0.001815408 -0.000542002 -0.001063849 25 6 0.000790388 -0.000137124 -0.000416680 26 6 -0.000118690 0.000234756 0.000227058 27 6 0.000814768 0.000061277 -0.000424483 28 6 -0.003975899 0.001190278 0.002327868 29 6 0.000482662 -0.000006053 -0.000648620 30 6 -0.000319067 0.000173838 -0.000086437 31 6 -0.000965436 0.000367731 0.000234403 32 1 0.000006984 -0.000042821 0.000088708 33 1 -0.000092662 -0.000384029 0.000697471 34 1 -0.001306321 -0.000472931 -0.002316415 35 1 0.000721338 -0.000353002 0.000193617 36 1 -0.000143473 0.000265905 -0.000398282 37 1 0.000690062 -0.000489114 -0.000081910 38 1 -0.000427221 0.000239172 -0.000570815 39 1 -0.000477366 0.000170617 -0.000281987 40 1 0.000197311 -0.000323995 0.000436560 41 1 -0.000307076 -0.000068532 -0.000411753 42 1 -0.000416191 0.000025041 0.000374423 43 1 0.000553998 -0.000272908 -0.000019820 44 1 0.000666851 -0.000606335 0.000409698 45 1 -0.000414713 0.000184461 -0.000722324 46 1 -0.000464690 0.000043461 0.000044978 47 1 0.000850909 0.000779403 -0.000112015 48 1 -0.000193210 -0.000256806 0.000632932 ------------------------------------------------------------------- Cartesian Forces: Max 0.005810826 RMS 0.001216693 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 0.004822613 RMS 0.000745944 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00344 0.00620 Eigenvalues --- 0.01034 0.01111 0.01149 0.01368 0.01555 Eigenvalues --- 0.01599 0.01606 0.01652 0.01652 0.01737 Eigenvalues --- 0.01918 0.02018 0.02022 0.02086 0.02093 Eigenvalues --- 0.02112 0.02114 0.02129 0.02130 0.02155 Eigenvalues --- 0.02161 0.02164 0.02168 0.02169 0.02189 Eigenvalues --- 0.02194 0.02208 0.02219 0.02226 0.02287 Eigenvalues --- 0.02395 0.02454 0.02488 0.03895 0.04140 Eigenvalues --- 0.04646 0.04980 0.05357 0.05527 0.05547 Eigenvalues --- 0.05798 0.05961 0.07208 0.09628 0.12917 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16232 Eigenvalues --- 0.16741 0.17338 0.17900 0.22000 0.22031 Eigenvalues --- 0.22381 0.22963 0.23133 0.23500 0.23674 Eigenvalues --- 0.23969 0.24000 0.24602 0.24983 0.24992 Eigenvalues --- 0.24996 0.24997 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25444 0.26478 0.28217 Eigenvalues --- 0.29251 0.29339 0.31248 0.32061 0.34284 Eigenvalues --- 0.34382 0.34410 0.34499 0.34594 0.34683 Eigenvalues --- 0.35272 0.35320 0.35383 0.35386 0.35423 Eigenvalues --- 0.35463 0.35530 0.35739 0.35790 0.35822 Eigenvalues --- 0.35954 0.38281 0.40559 0.41148 0.41841 Eigenvalues --- 0.42306 0.42691 0.43953 0.44740 0.44773 Eigenvalues --- 0.46048 0.46063 0.46078 0.46370 0.46371 Eigenvalues --- 0.47212 0.47530 0.47560 0.48333 0.50265 Eigenvalues --- 0.51643 0.51812 0.52840 0.55451 0.57459 Eigenvalues --- 0.60880 0.63311 1.25506 RFO step: Lambda=-8.69174826D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05319588 RMS(Int)= 0.00067847 Iteration 2 RMS(Cart)= 0.00109470 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32025 -0.00062 0.00000 -0.00211 -0.00210 3.31815 R2 3.26605 -0.00101 0.00000 -0.00322 -0.00323 3.26283 R3 2.58080 -0.00152 0.00000 -0.00293 -0.00293 2.57786 R4 2.54733 0.00360 0.00000 0.00649 0.00649 2.55382 R5 2.66511 0.00209 0.00000 0.00474 0.00474 2.66985 R6 1.84942 -0.00180 0.00000 -0.00349 -0.00349 1.84594 R7 2.57336 0.00151 0.00000 0.00250 0.00250 2.57586 R8 2.55869 -0.00286 0.00000 -0.00551 -0.00551 2.55318 R9 2.73958 0.00254 0.00000 0.00663 0.00663 2.74621 R10 2.50245 0.00043 0.00000 0.00074 0.00075 2.50319 R11 2.57662 0.00028 0.00000 0.00091 0.00092 2.57754 R12 2.49712 0.00482 0.00000 0.00799 0.00799 2.50511 R13 2.46442 0.00083 0.00000 0.00132 0.00132 2.46574 R14 2.61908 0.00051 0.00000 0.00115 0.00114 2.62023 R15 2.19877 0.00177 0.00000 0.00141 0.00141 2.20018 R16 2.04412 0.00005 0.00000 0.00013 0.00013 2.04425 R17 2.04361 -0.00061 0.00000 -0.00169 -0.00169 2.04192 R18 2.95592 -0.00042 0.00000 -0.00158 -0.00158 2.95434 R19 2.06339 -0.00098 0.00000 -0.00282 -0.00282 2.06057 R20 2.06193 -0.00067 0.00000 -0.00193 -0.00193 2.06000 R21 2.98092 -0.00135 0.00000 -0.00531 -0.00531 2.97561 R22 2.89483 0.00049 0.00000 0.00167 0.00167 2.89649 R23 2.91667 -0.00033 0.00000 -0.00118 -0.00118 2.91549 R24 2.85541 -0.00043 0.00000 -0.00137 -0.00137 2.85404 R25 2.06690 -0.00082 0.00000 -0.00237 -0.00237 2.06454 R26 2.06497 -0.00040 0.00000 -0.00115 -0.00115 2.06382 R27 2.06854 -0.00114 0.00000 -0.00333 -0.00333 2.06521 R28 2.06644 -0.00068 0.00000 -0.00196 -0.00196 2.06448 R29 2.59478 0.00016 0.00000 0.00030 0.00030 2.59508 R30 2.04153 -0.00031 0.00000 -0.00087 -0.00087 2.04066 R31 2.78536 -0.00032 0.00000 -0.00090 -0.00090 2.78446 R32 2.70801 -0.00106 0.00000 -0.00261 -0.00261 2.70540 R33 2.65684 0.00089 0.00000 0.00198 0.00198 2.65882 R34 2.65540 0.00110 0.00000 0.00244 0.00244 2.65784 R35 2.62297 -0.00056 0.00000 -0.00116 -0.00116 2.62181 R36 2.05158 -0.00080 0.00000 -0.00225 -0.00225 2.04934 R37 2.65617 0.00096 0.00000 0.00215 0.00215 2.65832 R38 2.05053 -0.00049 0.00000 -0.00139 -0.00139 2.04914 R39 2.65401 0.00078 0.00000 0.00175 0.00175 2.65575 R40 2.62538 -0.00066 0.00000 -0.00139 -0.00139 2.62399 R41 2.05057 -0.00037 0.00000 -0.00104 -0.00104 2.04953 R42 2.04823 -0.00041 0.00000 -0.00116 -0.00116 2.04708 R43 2.64475 0.00029 0.00000 0.00066 0.00066 2.64541 R44 2.64429 -0.00029 0.00000 -0.00061 -0.00061 2.64367 R45 2.62626 -0.00029 0.00000 -0.00060 -0.00060 2.62566 R46 2.04491 -0.00035 0.00000 -0.00098 -0.00098 2.04393 R47 2.62576 -0.00021 0.00000 -0.00045 -0.00045 2.62530 R48 2.63520 -0.00038 0.00000 -0.00082 -0.00082 2.63437 R49 2.04930 -0.00039 0.00000 -0.00110 -0.00110 2.04820 R50 2.62310 0.00002 0.00000 0.00003 0.00003 2.62313 R51 2.04993 -0.00055 0.00000 -0.00156 -0.00156 2.04837 A1 1.55686 0.00043 0.00000 0.00124 0.00125 1.55812 A2 1.86811 -0.00141 0.00000 -0.00874 -0.00874 1.85938 A3 1.90870 -0.00037 0.00000 -0.00236 -0.00237 1.90634 A4 2.10113 0.00174 0.00000 0.00739 0.00740 2.10853 A5 2.27278 -0.00137 0.00000 -0.00502 -0.00502 2.26777 A6 1.78377 0.00241 0.00000 0.00895 0.00895 1.79272 A7 1.78482 0.00109 0.00000 0.00637 0.00636 1.79119 A8 1.96765 -0.00111 0.00000 -0.00397 -0.00395 1.96370 A9 2.01550 -0.00258 0.00000 -0.01066 -0.01065 2.00484 A10 2.12060 0.00121 0.00000 0.00482 0.00482 2.12542 A11 2.14705 0.00137 0.00000 0.00585 0.00585 2.15290 A12 1.93197 -0.00055 0.00000 -0.00228 -0.00229 1.92968 A13 2.14624 -0.00021 0.00000 -0.00187 -0.00187 2.14438 A14 2.20494 0.00076 0.00000 0.00413 0.00414 2.20908 A15 1.97666 -0.00093 0.00000 -0.00391 -0.00392 1.97274 A16 1.90161 0.00002 0.00000 -0.00267 -0.00268 1.89893 A17 1.84991 0.00080 0.00000 0.00805 0.00805 1.85796 A18 1.92311 0.00039 0.00000 -0.00001 -0.00002 1.92309 A19 1.91395 0.00002 0.00000 0.00101 0.00102 1.91497 A20 1.89585 -0.00028 0.00000 -0.00221 -0.00221 1.89364 A21 1.92172 0.00014 0.00000 -0.00150 -0.00155 1.92017 A22 1.92211 -0.00083 0.00000 -0.00799 -0.00803 1.91408 A23 1.86406 0.00075 0.00000 0.01037 0.01038 1.87444 A24 1.91004 -0.00011 0.00000 -0.00480 -0.00482 1.90522 A25 1.91563 -0.00047 0.00000 -0.00073 -0.00073 1.91490 A26 1.92995 0.00054 0.00000 0.00498 0.00499 1.93494 A27 1.94793 0.00040 0.00000 0.00003 0.00000 1.94793 A28 1.93787 -0.00156 0.00000 -0.01260 -0.01260 1.92527 A29 1.88237 0.00041 0.00000 0.00412 0.00413 1.88651 A30 1.91027 0.00077 0.00000 0.00209 0.00205 1.91232 A31 1.89765 -0.00036 0.00000 0.00239 0.00237 1.90002 A32 1.88612 0.00035 0.00000 0.00445 0.00446 1.89058 A33 1.92399 0.00019 0.00000 0.00175 0.00175 1.92574 A34 1.92724 -0.00037 0.00000 -0.00330 -0.00330 1.92394 A35 1.93097 0.00016 0.00000 0.00142 0.00142 1.93239 A36 1.89727 0.00000 0.00000 -0.00086 -0.00086 1.89641 A37 1.89421 0.00003 0.00000 0.00213 0.00213 1.89634 A38 1.88926 -0.00001 0.00000 -0.00115 -0.00115 1.88811 A39 1.97935 0.00033 0.00000 0.00153 0.00151 1.98087 A40 2.13042 0.00122 0.00000 0.00490 0.00486 2.13528 A41 2.17305 -0.00154 0.00000 -0.00607 -0.00610 2.16695 A42 1.93257 -0.00030 0.00000 -0.00159 -0.00159 1.93098 A43 2.10673 -0.00024 0.00000 -0.00160 -0.00160 2.10513 A44 2.24360 0.00054 0.00000 0.00327 0.00327 2.24686 A45 1.98827 0.00066 0.00000 0.00278 0.00278 1.99105 A46 2.08721 -0.00016 0.00000 -0.00071 -0.00071 2.08650 A47 2.20761 -0.00049 0.00000 -0.00203 -0.00203 2.20558 A48 2.11780 -0.00051 0.00000 -0.00210 -0.00210 2.11570 A49 2.09609 -0.00009 0.00000 -0.00042 -0.00042 2.09567 A50 2.06929 0.00061 0.00000 0.00253 0.00253 2.07181 A51 2.11159 -0.00034 0.00000 -0.00138 -0.00138 2.11021 A52 2.09601 0.00044 0.00000 0.00239 0.00239 2.09840 A53 2.07542 -0.00010 0.00000 -0.00098 -0.00098 2.07445 A54 2.09440 -0.00062 0.00000 -0.00259 -0.00259 2.09181 A55 2.10054 -0.00027 0.00000 -0.00230 -0.00230 2.09824 A56 2.08821 0.00089 0.00000 0.00490 0.00490 2.09311 A57 2.09713 -0.00047 0.00000 -0.00197 -0.00197 2.09516 A58 2.10074 -0.00082 0.00000 -0.00337 -0.00337 2.09737 A59 2.08532 0.00128 0.00000 0.00533 0.00533 2.09065 A60 2.09591 -0.00092 0.00000 -0.00399 -0.00399 2.09192 A61 2.08823 0.00091 0.00000 0.00479 0.00479 2.09302 A62 2.09905 0.00001 0.00000 -0.00080 -0.00080 2.09824 A63 2.10982 0.00000 0.00000 0.00011 0.00011 2.10993 A64 2.08094 0.00039 0.00000 0.00235 0.00235 2.08329 A65 2.09240 -0.00039 0.00000 -0.00247 -0.00247 2.08993 A66 2.10196 0.00128 0.00000 0.00508 0.00508 2.10704 A67 2.14143 -0.00088 0.00000 -0.00355 -0.00356 2.13787 A68 2.03966 -0.00040 0.00000 -0.00149 -0.00149 2.03817 A69 2.09578 -0.00020 0.00000 -0.00077 -0.00077 2.09501 A70 2.08856 0.00030 0.00000 0.00166 0.00165 2.09021 A71 2.09883 -0.00010 0.00000 -0.00086 -0.00087 2.09796 A72 2.07182 -0.00066 0.00000 -0.00264 -0.00264 2.06918 A73 2.07506 0.00010 0.00000 0.00036 0.00036 2.07542 A74 2.13630 0.00056 0.00000 0.00228 0.00228 2.13859 A75 2.06308 -0.00036 0.00000 -0.00162 -0.00162 2.06146 A76 2.09698 0.00059 0.00000 0.00334 0.00334 2.10032 A77 2.12313 -0.00023 0.00000 -0.00172 -0.00172 2.12141 A78 2.08072 -0.00004 0.00000 -0.00018 -0.00018 2.08054 A79 2.12286 -0.00026 0.00000 -0.00165 -0.00165 2.12121 A80 2.07960 0.00030 0.00000 0.00183 0.00183 2.08143 A81 2.08367 -0.00086 0.00000 -0.00347 -0.00347 2.08021 A82 2.04869 0.00043 0.00000 0.00168 0.00168 2.05037 A83 2.15083 0.00043 0.00000 0.00178 0.00178 2.15260 A84 3.13962 0.00012 0.00000 0.00704 0.00704 3.14666 A85 3.14442 -0.00014 0.00000 -0.00811 -0.00811 3.13631 D1 -0.00067 -0.00001 0.00000 -0.00233 -0.00234 -0.00302 D2 3.11304 0.00013 0.00000 0.01133 0.01138 3.12442 D3 0.00675 0.00001 0.00000 0.00138 0.00139 0.00814 D4 -3.11108 -0.00006 0.00000 -0.00195 -0.00194 -3.11303 D5 1.16727 0.00092 0.00000 0.06132 0.06133 1.22860 D6 -0.94057 0.00150 0.00000 0.07342 0.07340 -0.86717 D7 -3.03695 0.00087 0.00000 0.06571 0.06572 -2.97123 D8 0.00300 0.00001 0.00000 0.00014 0.00014 0.00314 D9 3.11201 -0.00002 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-3.13014 D28 0.01114 0.00001 0.00000 -0.00153 -0.00153 0.00961 D29 3.13872 0.00004 0.00000 0.00139 0.00139 3.14011 D30 0.87197 0.00100 0.00000 0.06359 0.06359 0.93555 D31 2.98704 -0.00002 0.00000 0.04965 0.04964 3.03668 D32 -1.17523 0.00028 0.00000 0.05228 0.05228 -1.12295 D33 3.00687 0.00066 0.00000 0.05734 0.05735 3.06422 D34 -1.16125 -0.00036 0.00000 0.04341 0.04341 -1.11784 D35 0.95967 -0.00006 0.00000 0.04604 0.04604 1.00572 D36 -1.19035 0.00056 0.00000 0.05525 0.05525 -1.13510 D37 0.92472 -0.00046 0.00000 0.04131 0.04131 0.96603 D38 3.04564 -0.00016 0.00000 0.04394 0.04394 3.08958 D39 -1.04384 -0.00046 0.00000 -0.01485 -0.01484 -1.05868 D40 1.09267 -0.00030 0.00000 -0.02114 -0.02110 1.07157 D41 -3.12714 -0.00052 0.00000 -0.02042 -0.02040 3.13564 D42 3.12451 -0.00003 0.00000 -0.00484 -0.00486 3.11964 D43 -1.02217 0.00013 0.00000 -0.01113 -0.01113 -1.03330 D44 1.04121 -0.00009 0.00000 -0.01041 -0.01043 1.03078 D45 1.01225 0.00028 0.00000 -0.00398 -0.00399 1.00826 D46 -3.13442 0.00044 0.00000 -0.01026 -0.01025 3.13851 D47 -1.07105 0.00022 0.00000 -0.00955 -0.00955 -1.08061 D48 -0.02489 -0.00007 0.00000 0.02670 0.02672 0.00183 D49 3.13503 -0.00009 0.00000 0.02467 0.02468 -3.12347 D50 2.05802 0.00028 0.00000 0.03053 0.03053 2.08856 D51 -1.06524 0.00025 0.00000 0.02850 0.02850 -1.03674 D52 -2.11622 0.00018 0.00000 0.02727 0.02725 -2.08898 D53 1.04369 0.00015 0.00000 0.02523 0.02521 1.06891 D54 1.00616 -0.00042 0.00000 0.00043 0.00042 1.00658 D55 3.10286 -0.00054 0.00000 -0.00163 -0.00164 3.10122 D56 -1.08912 -0.00069 0.00000 -0.00429 -0.00429 -1.09341 D57 -1.14610 0.00075 0.00000 0.01499 0.01500 -1.13110 D58 0.95060 0.00064 0.00000 0.01293 0.01294 0.96354 D59 3.04180 0.00049 0.00000 0.01028 0.01028 3.05209 D60 3.08040 0.00010 0.00000 0.00706 0.00706 3.08746 D61 -1.10609 -0.00002 0.00000 0.00500 0.00500 -1.10109 D62 0.98512 -0.00016 0.00000 0.00234 0.00234 0.98746 D63 2.36600 0.00005 0.00000 0.02419 0.02418 2.39018 D64 -0.80664 0.00025 0.00000 0.03955 0.03954 -0.76710 D65 -1.75899 0.00004 0.00000 0.01710 0.01711 -1.74189 D66 1.35155 0.00023 0.00000 0.03247 0.03247 1.38402 D67 0.30489 0.00024 0.00000 0.02370 0.02371 0.32860 D68 -2.86775 0.00043 0.00000 0.03907 0.03907 -2.82868 D69 -0.01140 -0.00002 0.00000 -0.00028 -0.00029 -0.01169 D70 -3.13784 -0.00006 0.00000 -0.00346 -0.00346 -3.14130 D71 3.10407 0.00005 0.00000 0.00329 0.00329 3.10737 D72 -0.02236 0.00000 0.00000 0.00012 0.00012 -0.02224 D73 2.88869 -0.00006 0.00000 -0.00399 -0.00398 2.88471 D74 -0.25710 -0.00002 0.00000 -0.00173 -0.00173 -0.25883 D75 -0.26883 -0.00001 0.00000 -0.00063 -0.00063 -0.26946 D76 2.86856 0.00003 0.00000 0.00163 0.00162 2.87018 D77 3.12638 0.00006 0.00000 0.00304 0.00304 3.12942 D78 -0.03512 0.00011 0.00000 0.00535 0.00535 -0.02977 D79 -0.01107 0.00002 0.00000 0.00083 0.00082 -0.01024 D80 3.11061 0.00007 0.00000 0.00313 0.00313 3.11375 D81 -3.12909 -0.00007 0.00000 -0.00334 -0.00334 -3.13243 D82 0.00616 -0.00012 0.00000 -0.00563 -0.00564 0.00052 D83 0.00842 -0.00003 0.00000 -0.00116 -0.00115 0.00726 D84 -3.13952 -0.00008 0.00000 -0.00345 -0.00345 3.14021 D85 0.00567 0.00001 0.00000 0.00043 0.00043 0.00610 D86 3.13801 0.00002 0.00000 0.00094 0.00094 3.13896 D87 -3.11624 -0.00005 0.00000 -0.00189 -0.00189 -3.11813 D88 0.01610 -0.00003 0.00000 -0.00137 -0.00137 0.01473 D89 3.14157 -0.00003 0.00000 -0.00147 -0.00147 3.14010 D90 0.00254 -0.00003 0.00000 -0.00138 -0.00138 0.00116 D91 0.00916 -0.00004 0.00000 -0.00194 -0.00194 0.00722 D92 -3.12987 -0.00004 0.00000 -0.00185 -0.00185 -3.13172 D93 3.13901 0.00002 0.00000 0.00114 0.00114 3.14015 D94 -0.00067 0.00007 0.00000 0.00303 0.00304 0.00237 D95 -0.00515 0.00002 0.00000 0.00105 0.00105 -0.00410 D96 3.13836 0.00006 0.00000 0.00294 0.00295 3.14131 D97 -0.00041 0.00001 0.00000 0.00022 0.00022 -0.00019 D98 -3.13561 0.00005 0.00000 0.00251 0.00251 -3.13310 D99 3.13926 -0.00004 0.00000 -0.00168 -0.00167 3.13758 D100 0.00405 0.00001 0.00000 0.00062 0.00062 0.00467 D101 -3.12606 -0.00002 0.00000 -0.00183 -0.00184 -3.12789 D102 0.00933 0.00012 0.00000 0.00466 0.00466 0.01399 D103 -0.00175 -0.00001 0.00000 0.00006 0.00006 -0.00169 D104 3.13364 0.00014 0.00000 0.00655 0.00656 3.14019 D105 -0.01417 0.00010 0.00000 0.00430 0.00429 -0.00988 D106 3.12518 0.00004 0.00000 0.00179 0.00179 3.12697 D107 -3.13805 0.00005 0.00000 0.00227 0.00227 -3.13579 D108 0.00130 0.00000 0.00000 -0.00024 -0.00024 0.00106 D109 -3.14020 -0.00003 0.00000 -0.00120 -0.00120 -3.14140 D110 0.00108 0.00000 0.00000 0.00004 0.00004 0.00112 D111 0.00763 -0.00017 0.00000 -0.00774 -0.00774 -0.00010 D112 -3.13427 -0.00014 0.00000 -0.00650 -0.00650 -3.14077 D113 3.14145 0.00003 0.00000 0.00128 0.00128 -3.14046 D114 -0.00156 0.00004 0.00000 0.00181 0.00182 0.00025 D115 0.00017 0.00000 0.00000 0.00003 0.00003 0.00020 D116 3.14035 0.00001 0.00000 0.00057 0.00057 3.14092 D117 -0.00065 -0.00001 0.00000 -0.00020 -0.00020 -0.00085 D118 -3.14104 -0.00002 0.00000 -0.00088 -0.00088 3.14126 D119 -3.14081 -0.00002 0.00000 -0.00075 -0.00075 -3.14156 D120 0.00199 -0.00003 0.00000 -0.00143 -0.00143 0.00056 D121 3.13930 -0.00005 0.00000 -0.00215 -0.00216 3.13714 D122 -0.00010 0.00001 0.00000 0.00032 0.00031 0.00022 D123 -0.00347 -0.00003 0.00000 -0.00149 -0.00149 -0.00496 D124 3.14032 0.00002 0.00000 0.00097 0.00098 3.14130 Item Value Threshold Converged? Maximum Force 0.004823 0.000002 NO RMS Force 0.000746 0.000001 NO Maximum Displacement 0.199244 0.000006 NO RMS Displacement 0.053256 0.000004 NO Predicted change in Energy=-4.571819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.006362 7.912086 6.676515 2 9 0 -1.972101 10.876825 2.815252 3 9 0 2.359527 9.342124 -0.098431 4 8 0 1.066038 8.379844 4.452826 5 7 0 1.121173 11.182303 5.107052 6 7 0 2.134449 10.891129 5.971047 7 7 0 2.727062 12.600715 4.606911 8 7 0 -0.499227 7.373043 6.486273 9 7 0 3.812815 4.302595 12.011643 10 6 0 3.067900 11.767564 5.631664 11 6 0 1.499561 12.201512 4.304893 12 6 0 -0.110552 10.411178 5.117422 13 6 0 -0.065727 9.174135 4.162516 14 6 0 -1.375445 8.322261 4.358453 15 6 0 -1.404318 7.100020 3.417413 16 6 0 -1.490630 7.860026 5.791649 17 6 0 -2.206125 7.226301 8.044183 18 6 0 -0.877597 7.012033 7.770433 19 6 0 3.014564 4.761068 11.298791 20 6 0 0.122951 6.441548 8.689439 21 6 0 -0.125881 6.347104 10.071022 22 6 0 0.815111 5.795635 10.928517 23 6 0 2.039882 5.329182 10.417417 24 6 0 2.303923 5.425842 9.040468 25 6 0 1.353250 5.976428 8.191256 26 6 0 0.066138 9.646421 2.710308 27 6 0 1.169234 9.272207 1.933887 28 6 0 1.282472 9.721891 0.624117 29 6 0 0.333101 10.545577 0.032294 30 6 0 -0.770496 10.928242 0.793225 31 6 0 -0.880909 10.476554 2.101125 32 1 0 4.020857 11.811160 6.141767 33 1 0 0.858175 12.614692 3.539734 34 1 0 0.895803 7.958912 5.317714 35 1 0 -2.232562 8.961354 4.133776 36 1 0 -2.753695 7.006387 8.948577 37 1 0 -1.055481 6.721716 10.485229 38 1 0 0.612723 5.730576 11.991831 39 1 0 3.247588 5.067149 8.644090 40 1 0 1.555493 6.042808 7.129108 41 1 0 1.931535 8.632326 2.357335 42 1 0 0.457449 10.876017 -0.992449 43 1 0 -1.544231 11.569656 0.387176 44 1 0 -0.938022 11.066975 4.845010 45 1 0 -0.257372 10.077642 6.144811 46 1 0 -0.526683 6.471783 3.584191 47 1 0 -2.301350 6.503212 3.600428 48 1 0 -1.413372 7.417251 2.372049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.976819 0.000000 3 F 8.760004 5.441310 0.000000 4 O 4.663478 4.259912 4.828358 0.000000 5 N 5.494914 3.861865 5.658342 2.878338 0.000000 6 N 5.983337 5.179092 6.268065 3.122987 1.363084 7 N 7.690166 5.316388 5.735306 4.538557 2.200208 8 N 2.571475 5.284150 7.443661 2.756557 4.363303 9 N 9.380468 12.698793 13.197075 9.016898 10.111810 10 C 7.270013 5.841850 6.262471 4.107769 2.099404 11 C 6.657861 4.003282 5.320235 3.849023 1.351082 12 C 4.130612 2.997028 5.869351 2.439748 1.453233 13 C 4.069435 2.889383 4.905685 1.412824 2.516668 14 C 2.863834 3.043560 5.903724 2.443985 3.869540 15 C 3.721256 3.866423 5.617359 2.968617 5.089009 16 C 1.755888 4.265188 7.191200 2.932440 4.281088 17 C 1.726613 6.381442 9.572045 4.993551 5.945385 18 C 2.557027 6.378744 8.821980 4.081071 5.336650 19 C 8.218630 11.586187 12.300886 7.984955 9.118926 20 C 4.000868 7.652908 9.520624 4.753451 6.025339 21 C 4.719005 8.750605 10.888764 6.092358 7.040972 22 C 6.096108 9.970562 11.685735 6.976795 7.937211 23 C 6.791930 10.230605 11.260060 6.769879 7.956321 24 C 6.322088 9.314017 9.942829 5.595082 7.071598 25 C 5.004740 7.998329 9.003300 4.453622 6.055354 26 C 5.308387 2.383133 3.638853 2.374950 3.035855 27 C 6.463594 3.635875 2.356269 2.674325 3.704018 28 C 7.635510 4.089889 1.351424 4.062875 4.717576 29 C 7.888788 3.628849 2.360464 4.976817 5.174906 30 C 6.979212 2.352678 3.620478 4.822849 4.717209 31 C 5.659350 1.364145 4.077427 3.703687 3.679947 32 H 8.054225 6.917675 6.913481 4.832950 3.142334 33 H 6.847521 3.399341 5.118594 4.337152 2.139484 34 H 4.132242 4.795978 5.778442 0.976828 3.238120 35 H 2.857491 2.339952 6.256504 3.364626 4.138528 36 H 2.458941 7.294439 10.651247 6.057104 6.870967 37 H 4.441758 8.771184 11.425528 6.606066 7.318432 38 H 6.790386 10.833965 12.738487 8.003793 8.796592 39 H 7.146810 9.745401 9.772193 5.770598 7.377492 40 H 4.950713 7.377059 7.985567 3.586612 5.540014 41 H 6.599765 4.526128 2.591868 2.281210 3.836667 42 H 8.921653 4.516780 2.601921 6.020987 6.143147 43 H 7.421013 2.560985 4.520734 5.789466 5.434303 44 H 4.193539 2.285912 6.187612 3.375017 2.079002 45 H 3.539674 3.829484 6.809348 2.738019 2.048806 46 H 4.217316 4.699457 5.489151 2.632866 5.217618 47 H 3.456050 4.455715 6.592781 3.948118 5.989781 48 H 4.616374 3.532317 4.903384 3.376935 5.299035 6 7 8 9 10 6 N 0.000000 7 N 2.265996 0.000000 8 N 4.424775 6.424134 0.000000 9 N 9.094751 11.174422 7.651867 0.000000 10 C 1.324632 1.363975 5.724209 9.848086 0.000000 11 C 2.212748 1.325646 5.662834 11.275550 2.099600 12 C 2.449297 3.620324 3.354861 10.011887 3.493821 13 C 3.325601 4.442815 2.971818 10.019171 4.324799 14 C 4.638847 5.932745 2.489256 10.082018 5.764937 15 C 5.780694 6.981464 3.211173 10.435749 6.832979 16 C 4.728738 6.454972 1.304812 8.914605 6.006218 17 C 6.047267 8.064459 2.315625 7.779231 7.366048 18 C 5.230449 7.364428 1.386564 6.879599 6.538835 19 C 8.169278 10.311351 6.506110 1.164286 9.011668 20 C 5.588788 7.834780 2.471585 5.406223 6.810960 21 C 6.524343 8.780856 3.747314 4.843486 7.699969 22 C 7.230576 9.483004 4.893796 3.519739 8.294315 23 C 7.121405 9.333241 5.106696 2.595906 8.087832 24 C 6.270520 8.444777 4.262998 3.516578 7.240238 25 C 5.449210 7.656113 2.879092 4.842162 6.559634 26 C 4.057046 4.405165 4.443624 11.362609 4.695120 27 C 4.455469 4.544321 5.207188 11.543254 4.848226 28 C 5.539191 5.122218 6.561739 12.862626 5.696320 29 C 6.215549 5.557137 7.239585 13.949482 6.350223 30 C 5.937164 5.438224 6.717427 13.811547 6.232835 31 C 4.923469 4.879394 5.385813 12.584402 5.452019 32 H 2.105739 2.157101 6.344031 9.532957 1.081772 33 H 3.242040 2.152162 6.164375 12.230866 3.158588 34 H 3.249459 5.040346 1.911774 8.166168 4.395726 35 H 5.115699 6.169820 3.325872 10.968655 6.181698 36 H 6.917431 8.954622 3.358572 7.733817 8.219592 37 H 6.923691 9.133722 4.089657 5.646450 8.125267 38 H 8.074454 10.305643 5.851949 3.504300 9.106308 39 H 6.504074 8.562965 4.900198 3.499205 7.348644 40 H 5.018218 7.123215 2.530739 5.653582 6.107582 41 H 4.266412 4.630504 4.954042 10.746695 4.673572 42 H 7.162599 6.283197 8.313684 14.952417 7.175527 43 H 6.721063 6.092060 7.476803 14.718571 6.986814 44 H 3.277035 3.980188 4.065885 10.940198 4.142109 45 H 2.532343 4.199748 2.736777 9.183535 3.765182 46 H 5.684129 7.014031 3.038932 9.724123 6.720006 47 H 6.674576 7.967276 3.511746 10.628936 7.788978 48 H 6.132507 7.000436 4.214790 11.398942 7.045007 11 12 13 14 15 11 C 0.000000 12 C 2.541252 0.000000 13 C 3.411071 1.563371 0.000000 14 C 4.828780 2.557257 1.574625 0.000000 15 C 5.936780 3.940511 2.578557 1.542810 0.000000 16 C 5.477243 2.977848 2.532056 1.510291 2.494404 17 C 7.243420 4.806330 4.841767 3.933925 4.697429 18 C 6.677690 4.379614 4.283794 3.688653 4.385654 19 C 10.323277 8.938647 8.938108 8.951121 9.333452 20 C 7.368615 5.345260 5.291094 4.953758 5.528146 21 C 8.376419 6.407425 6.550280 6.172204 6.817022 22 C 9.239921 7.478564 7.613732 7.372118 7.940023 23 C 9.213242 7.651210 7.638132 7.571925 7.999903 24 C 8.305563 6.787751 6.592372 6.621802 6.940654 25 C 7.340088 5.590902 5.335689 5.257289 5.626385 26 C 3.335550 2.531851 1.532758 2.558894 3.024300 27 C 3.783069 3.615245 2.549810 3.640921 3.680002 28 C 4.443395 4.754516 3.825956 4.792573 4.679268 29 C 4.728409 5.106214 4.370200 5.155378 5.133178 30 C 4.371063 4.404720 3.863381 4.457348 4.684376 31 C 3.674059 3.113803 2.571021 3.159283 3.661632 32 H 3.143790 4.480822 5.250857 6.668786 7.684365 33 H 1.080538 2.878020 3.616473 4.907578 5.961999 34 H 4.403407 2.658285 1.932819 2.492142 3.104737 35 H 4.945366 2.751813 2.177447 1.092505 2.159566 36 H 8.163535 5.766850 5.901753 4.969943 5.694151 37 H 8.645980 6.581670 6.853516 6.340466 7.086524 38 H 10.087047 8.347974 8.580010 8.302898 8.914285 39 H 8.531317 7.230017 6.923142 7.094708 7.286353 40 H 6.775615 5.089720 4.608063 4.632801 4.863627 41 H 4.088847 3.866848 2.746141 3.877723 3.820948 42 H 5.559206 6.153797 5.453785 6.205910 6.096820 43 H 5.001242 5.076685 4.709319 5.132748 5.401810 44 H 2.742392 1.090406 2.193066 2.821619 4.241721 45 H 3.314051 1.090106 2.186904 2.742722 4.197668 46 H 6.120039 4.247682 2.801723 2.178107 1.092126 47 H 6.885770 4.730018 3.528143 2.177348 1.092860 48 H 5.925388 4.265913 2.847553 2.183182 1.092476 16 17 18 19 20 16 C 0.000000 17 C 2.446927 0.000000 18 C 2.238412 1.373257 0.000000 19 C 7.760730 6.627627 5.715336 0.000000 20 C 3.607342 2.541022 1.473473 4.241951 0.000000 21 C 4.739674 3.034548 2.509963 3.726301 1.406985 22 C 5.997130 4.415208 3.783964 2.458663 2.431000 23 C 6.345662 5.221100 4.283714 1.431634 2.810319 24 C 5.556862 4.957295 3.775058 2.459056 2.431361 25 C 4.170577 3.775310 2.495245 3.727444 1.406470 26 C 3.887080 6.282545 5.782344 10.311252 6.784132 27 C 4.894022 7.274235 6.585072 10.557321 7.398975 28 C 6.153050 8.570628 7.942233 11.897839 8.783767 29 C 6.611229 9.036351 8.592469 12.945452 9.582974 30 C 5.909043 8.266910 8.001850 12.756474 9.125726 31 C 4.564859 6.902194 6.644093 11.508194 7.790693 32 H 6.790473 7.963380 7.048335 8.792685 7.107534 33 H 5.761498 7.662555 7.231978 11.248661 8.072653 34 H 2.435047 4.194319 3.171334 7.105535 3.777331 35 H 2.124130 4.278129 4.342932 9.824060 5.714187 36 H 3.505742 1.079872 2.215355 6.621010 2.943007 37 H 4.849206 2.745413 2.736063 4.590347 2.166116 38 H 6.884832 5.076123 4.656542 2.681249 3.413378 39 H 6.195748 5.896169 4.643598 2.682428 3.413851 40 H 3.790772 4.048184 2.696410 4.599782 2.155413 41 H 4.909396 7.171986 6.310167 9.803531 6.940175 42 H 7.675624 10.103256 9.669583 13.964455 10.654359 43 H 6.555345 8.827944 8.702230 13.645615 9.899726 44 H 3.389104 5.156896 5.000431 9.850822 6.107363 45 H 2.561927 3.941497 3.524952 8.095371 4.454320 46 H 2.780159 4.825076 4.235521 8.659216 5.146504 47 H 2.701789 4.503209 4.435642 9.516239 5.637294 48 H 3.449011 5.730447 5.440019 10.312547 6.574322 21 22 23 24 25 21 C 0.000000 22 C 1.387402 0.000000 23 C 2.417992 1.406722 0.000000 24 C 2.795481 2.432702 1.405365 0.000000 25 C 2.420486 2.795511 2.417889 1.388555 0.000000 26 C 8.068610 9.106507 9.051726 7.930441 6.720587 27 C 8.743370 9.649628 9.395518 8.159996 7.074651 28 C 10.129988 11.036964 10.760033 9.504439 8.443642 29 C 10.891001 11.896301 11.746262 10.547181 9.406726 30 C 10.367250 11.470918 11.483587 10.380052 9.152137 31 C 9.007867 10.134611 10.207212 9.154634 7.895080 32 H 7.905086 8.329245 8.013831 7.219599 6.735030 33 H 9.105424 10.054626 10.088489 9.166669 8.120856 34 H 5.122080 6.013933 5.850758 4.717854 3.520901 35 H 6.820799 8.091884 8.422031 7.560103 6.183120 36 H 2.932566 4.257049 5.286671 5.299629 4.301319 37 H 1.084462 2.133833 3.394853 3.879719 3.408776 38 H 2.148290 1.084357 2.162564 3.415196 3.879845 39 H 3.880040 3.415588 2.161458 1.084564 2.149503 40 H 3.402128 3.878759 3.399540 2.143383 1.083266 41 H 8.303985 9.097164 8.711339 7.421892 6.436058 42 H 11.968781 12.963319 12.785012 11.566041 10.447433 43 H 11.093405 12.248497 12.344842 11.288676 10.029120 44 H 7.088580 8.238299 8.534748 7.741735 6.508530 45 H 5.417503 6.509197 6.788256 6.048496 4.858189 46 H 6.500397 7.496447 7.388219 6.235165 5.000457 47 H 6.828296 7.994617 8.166762 7.208558 5.891460 48 H 7.878898 8.989378 9.000719 7.889981 6.602524 26 27 28 29 30 26 C 0.000000 27 C 1.399888 0.000000 28 C 2.416063 1.389438 0.000000 29 C 2.837519 2.436524 1.389251 0.000000 30 C 2.453208 2.793943 2.387165 1.394050 0.000000 31 C 1.398972 2.383592 2.726039 2.399719 1.388098 32 H 5.665758 5.681926 6.504480 7.247545 7.234881 33 H 3.182123 3.721251 4.129061 4.105981 3.611093 34 H 3.214746 3.640026 5.028664 5.911272 5.662550 35 H 2.789193 4.063048 5.025095 5.090633 4.143135 36 H 7.337385 8.350400 9.641641 10.077415 9.264113 37 H 8.382203 9.196728 10.569229 11.216681 10.569344 38 H 10.088571 10.677785 12.066652 12.895463 12.423277 39 H 8.142550 8.187117 9.478833 10.614634 10.589310 40 H 5.893216 6.129318 7.478309 8.493171 8.331933 41 H 2.152367 1.081600 2.147669 3.409008 3.875389 42 H 3.921153 3.412080 2.150803 1.083859 2.167766 43 H 3.418927 3.877303 3.385354 2.167730 1.083953 44 H 2.753772 4.017008 4.955379 5.004982 4.057619 45 H 3.476553 4.518386 5.742451 6.158774 5.443004 46 H 3.345659 3.666335 4.753765 5.472751 5.263931 47 H 4.034486 4.742325 5.662341 6.001053 5.459377 48 H 2.696769 3.209782 3.954011 4.279141 3.902952 31 32 33 34 35 31 C 0.000000 32 H 6.491169 0.000000 33 H 3.108962 4.173583 0.000000 34 H 4.454399 5.028404 4.983866 0.000000 35 H 2.873058 7.159516 4.822076 3.491885 0.000000 36 H 7.901707 8.766902 8.588031 5.235389 5.222622 37 H 9.188171 8.398649 9.307478 5.660510 6.836845 38 H 11.071644 9.100117 10.903634 7.041978 8.960056 39 H 9.440156 7.234725 9.419615 4.995795 8.095666 40 H 7.132656 6.350334 7.520606 2.718050 5.642631 41 H 3.372931 5.365834 4.290618 3.207814 4.539130 42 H 3.394257 8.029284 4.870755 6.965616 6.097563 43 H 2.138338 8.008985 4.099058 6.580383 4.616714 44 H 2.807269 5.179370 2.706565 3.639563 2.572028 45 H 4.110879 4.616095 3.803616 2.550083 3.031788 46 H 4.285225 7.465270 6.297233 2.690747 3.067577 47 H 4.478059 8.637304 6.880151 3.910233 2.516278 48 H 3.117091 7.940280 5.791097 3.781881 2.481735 36 37 38 39 40 36 H 0.000000 37 H 2.307871 0.000000 38 H 4.714007 2.456646 0.000000 39 H 6.314171 4.964251 4.311614 0.000000 40 H 4.775778 4.306002 4.963102 2.471895 0.000000 41 H 8.248608 8.867658 10.148051 7.346140 5.442135 42 H 11.140443 12.299767 13.967505 11.592701 9.514479 43 H 9.776697 11.212140 13.168725 11.550790 9.252459 44 H 6.051802 7.120895 9.053122 8.243195 6.056153 45 H 4.850293 5.544227 7.337690 6.605769 4.531579 46 H 5.832840 6.925780 8.516810 6.466893 4.133512 47 H 5.390779 7.000031 8.916526 7.634888 5.247743 48 H 6.724284 8.150800 9.974474 8.160026 5.773462 41 42 43 44 45 41 H 0.000000 42 H 4.292800 0.000000 43 H 4.958869 2.528087 0.000000 44 H 4.511142 6.004975 4.526859 0.000000 45 H 4.607085 7.217261 6.085431 1.769618 0.000000 46 H 3.495134 6.427397 6.102837 4.782746 4.430748 47 H 4.898544 6.915701 6.047072 4.922965 4.840278 48 H 3.558796 5.175218 4.604271 4.434183 4.758965 46 47 48 46 H 0.000000 47 H 1.775020 0.000000 48 H 1.774659 1.769996 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275332 0.0721813 0.0651482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.6523673398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= 0.045195 -0.015310 0.020918 Rot= 0.999999 0.000632 0.000479 -0.000899 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 923. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3031 2553. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 923. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2832 2707. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44422988 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 0.001085996 -0.000426627 -0.000497752 2 9 -0.000182169 -0.000472154 -0.000377327 3 9 0.000946247 -0.000346107 -0.000564047 4 8 0.002458005 0.002296324 -0.002858958 5 7 0.002903881 0.000691305 0.001055932 6 7 -0.000607294 -0.001334161 0.001195410 7 7 0.000934922 0.001524143 -0.000499035 8 7 -0.000833494 -0.001176421 0.001094511 9 7 -0.000118502 -0.000217987 0.000219395 10 6 -0.002432850 -0.000020982 -0.001762733 11 6 -0.000174825 -0.000596891 0.000571380 12 6 -0.000504438 -0.000037932 -0.000276236 13 6 -0.000354623 0.000253379 0.000090442 14 6 0.000476279 -0.000201856 -0.000509779 15 6 -0.000338986 -0.000038497 -0.000143119 16 6 -0.002993752 0.001202515 0.000201391 17 6 0.000412474 0.000039622 -0.000249144 18 6 0.000242750 -0.000267614 0.000796142 19 6 0.000435827 0.000341049 -0.000338603 20 6 0.000159041 -0.000093402 -0.000032953 21 6 -0.000131523 0.000132863 -0.000212921 22 6 0.000366511 -0.000195269 0.000081565 23 6 -0.000519601 -0.000019811 0.000171533 24 6 0.000342847 -0.000203765 0.000165056 25 6 -0.000399083 0.000193892 0.000107477 26 6 0.000196974 -0.000527629 0.000320601 27 6 -0.000037392 -0.000223803 0.000091653 28 6 -0.001425385 0.000540743 0.000962335 29 6 0.000545028 -0.000209786 -0.000303104 30 6 -0.000181607 0.000002088 0.000170408 31 6 -0.000477658 0.000108556 0.000140916 32 1 -0.000212054 -0.000069769 -0.000087348 33 1 0.000294203 0.000221302 0.000041695 34 1 -0.000464524 -0.001103813 0.001491711 35 1 -0.000108985 0.000093304 -0.000085815 36 1 -0.000018834 0.000020598 -0.000100443 37 1 0.000006182 -0.000015770 -0.000040569 38 1 0.000023522 -0.000012319 -0.000065923 39 1 -0.000083336 0.000017351 0.000053334 40 1 0.000057196 -0.000137192 0.000032863 41 1 0.000091859 -0.000124261 0.000115319 42 1 -0.000111685 0.000035379 0.000039384 43 1 0.000024344 0.000013048 -0.000068748 44 1 0.000497783 0.000230905 0.000072460 45 1 0.000348358 0.000118950 -0.000256100 46 1 -0.000046226 0.000006233 -0.000010503 47 1 -0.000080220 -0.000079440 -0.000009291 48 1 -0.000011184 0.000069707 0.000067541 ------------------------------------------------------------------- Cartesian Forces: Max 0.002993752 RMS 0.000726793 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 0.002952590 RMS 0.000601081 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.54D-04 DEPred=-4.57D-04 R= 5.56D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.0454D-01 6.8630D-01 Trust test= 5.56D-01 RLast= 2.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00225 0.00230 0.00233 0.00384 0.00653 Eigenvalues --- 0.00993 0.01109 0.01161 0.01279 0.01403 Eigenvalues --- 0.01599 0.01605 0.01652 0.01678 0.01738 Eigenvalues --- 0.01918 0.02014 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 0.02208 0.02219 0.02226 0.02287 Eigenvalues --- 0.02398 0.02453 0.02491 0.04115 0.04294 Eigenvalues --- 0.04632 0.05030 0.05363 0.05506 0.05562 Eigenvalues --- 0.05806 0.06595 0.07189 0.09612 0.12826 Eigenvalues --- 0.15536 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 0.16394 Eigenvalues --- 0.17278 0.17662 0.18615 0.21986 0.22086 Eigenvalues --- 0.22375 0.22845 0.23375 0.23537 0.23653 Eigenvalues --- 0.23813 0.24420 0.24512 0.24678 0.24994 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25279 0.26451 0.28205 0.28734 Eigenvalues --- 0.29254 0.30343 0.31887 0.33241 0.34328 Eigenvalues --- 0.34383 0.34471 0.34503 0.34593 0.34709 Eigenvalues --- 0.35273 0.35362 0.35372 0.35388 0.35448 Eigenvalues --- 0.35463 0.35528 0.35760 0.35798 0.35881 Eigenvalues --- 0.35949 0.37738 0.40556 0.41131 0.41865 Eigenvalues --- 0.42338 0.42717 0.43549 0.44761 0.44786 Eigenvalues --- 0.45985 0.46055 0.46078 0.46357 0.46379 Eigenvalues --- 0.47215 0.47523 0.47613 0.48374 0.50375 Eigenvalues --- 0.51617 0.52573 0.52880 0.54388 0.57943 Eigenvalues --- 0.60769 0.63588 1.25348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.86089928D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.67107 0.32893 Iteration 1 RMS(Cart)= 0.06597429 RMS(Int)= 0.00103801 Iteration 2 RMS(Cart)= 0.00176182 RMS(Int)= 0.00000899 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000895 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31815 -0.00113 0.00069 -0.00417 -0.00347 3.31468 R2 3.26283 0.00014 0.00106 -0.00252 -0.00146 3.26137 R3 2.57786 -0.00019 0.00097 -0.00266 -0.00169 2.57617 R4 2.55382 0.00115 -0.00213 0.00673 0.00459 2.55841 R5 2.66985 0.00065 -0.00156 0.00488 0.00332 2.67317 R6 1.84594 0.00188 0.00115 -0.00043 0.00072 1.84666 R7 2.57586 -0.00132 -0.00082 0.00035 -0.00047 2.57539 R8 2.55318 0.00017 0.00181 -0.00430 -0.00249 2.55069 R9 2.74621 0.00081 -0.00218 0.00687 0.00468 2.75090 R10 2.50319 0.00018 -0.00025 0.00079 0.00055 2.50374 R11 2.57754 -0.00011 -0.00030 0.00061 0.00031 2.57785 R12 2.50511 -0.00062 -0.00263 0.00591 0.00328 2.50839 R13 2.46574 0.00135 -0.00043 0.00254 0.00211 2.46785 R14 2.62023 0.00029 -0.00038 0.00137 0.00100 2.62122 R15 2.20018 0.00014 -0.00046 0.00123 0.00077 2.20095 R16 2.04425 -0.00023 -0.00004 -0.00033 -0.00037 2.04388 R17 2.04192 -0.00012 0.00056 -0.00161 -0.00106 2.04087 R18 2.95434 0.00059 0.00052 0.00019 0.00071 2.95505 R19 2.06057 -0.00026 0.00093 -0.00281 -0.00189 2.05868 R20 2.06000 -0.00032 0.00063 -0.00221 -0.00158 2.05842 R21 2.97561 0.00233 0.00175 0.00178 0.00352 2.97913 R22 2.89649 -0.00092 -0.00055 -0.00075 -0.00129 2.89520 R23 2.91549 0.00011 0.00039 -0.00072 -0.00033 2.91516 R24 2.85404 0.00172 0.00045 0.00255 0.00301 2.85704 R25 2.06454 0.00016 0.00078 -0.00164 -0.00086 2.06367 R26 2.06382 -0.00004 0.00038 -0.00102 -0.00064 2.06318 R27 2.06521 0.00011 0.00110 -0.00253 -0.00143 2.06377 R28 2.06448 -0.00004 0.00065 -0.00170 -0.00105 2.06343 R29 2.59508 -0.00047 -0.00010 -0.00046 -0.00057 2.59451 R30 2.04066 -0.00008 0.00029 -0.00086 -0.00058 2.04009 R31 2.78446 0.00027 0.00030 -0.00023 0.00006 2.78452 R32 2.70540 0.00009 0.00086 -0.00199 -0.00113 2.70426 R33 2.65882 -0.00006 -0.00065 0.00153 0.00088 2.65970 R34 2.65784 -0.00012 -0.00080 0.00184 0.00104 2.65888 R35 2.62181 0.00030 0.00038 -0.00054 -0.00015 2.62165 R36 2.04934 -0.00003 0.00074 -0.00190 -0.00116 2.04818 R37 2.65832 -0.00027 -0.00071 0.00135 0.00065 2.65896 R38 2.04914 -0.00007 0.00046 -0.00128 -0.00082 2.04832 R39 2.65575 -0.00013 -0.00057 0.00124 0.00067 2.65642 R40 2.62399 0.00030 0.00046 -0.00071 -0.00026 2.62373 R41 2.04953 -0.00010 0.00034 -0.00104 -0.00070 2.04883 R42 2.04708 -0.00003 0.00038 -0.00101 -0.00063 2.04645 R43 2.64541 -0.00035 -0.00022 0.00000 -0.00022 2.64519 R44 2.64367 0.00031 0.00020 -0.00004 0.00016 2.64384 R45 2.62566 -0.00028 0.00020 -0.00092 -0.00072 2.62493 R46 2.04393 0.00018 0.00032 -0.00046 -0.00014 2.04379 R47 2.62530 -0.00019 0.00015 -0.00065 -0.00051 2.62480 R48 2.63437 0.00026 0.00027 -0.00028 -0.00001 2.63436 R49 2.04820 -0.00004 0.00036 -0.00098 -0.00062 2.04758 R50 2.62313 0.00005 -0.00001 0.00012 0.00011 2.62324 R51 2.04837 0.00002 0.00051 -0.00125 -0.00074 2.04763 A1 1.55812 0.00068 -0.00041 0.00270 0.00229 1.56041 A2 1.85938 0.00004 0.00287 -0.00702 -0.00415 1.85523 A3 1.90634 0.00099 0.00078 0.00061 0.00138 1.90772 A4 2.10853 -0.00023 -0.00243 0.00557 0.00314 2.11167 A5 2.26777 -0.00075 0.00165 -0.00603 -0.00438 2.26338 A6 1.79272 -0.00181 -0.00294 0.00217 -0.00078 1.79195 A7 1.79119 -0.00169 -0.00209 0.00053 -0.00156 1.78962 A8 1.96370 0.00094 0.00130 -0.00031 0.00099 1.96469 A9 2.00484 0.00209 0.00350 -0.00261 0.00089 2.00574 A10 2.12542 -0.00111 -0.00159 0.00062 -0.00097 2.12445 A11 2.15290 -0.00098 -0.00192 0.00198 0.00006 2.15296 A12 1.92968 0.00043 0.00075 -0.00069 0.00007 1.92975 A13 2.14438 0.00014 0.00061 -0.00068 -0.00007 2.14430 A14 2.20908 -0.00057 -0.00136 0.00132 -0.00005 2.20903 A15 1.97274 0.00083 0.00129 -0.00085 0.00044 1.97318 A16 1.89893 -0.00056 0.00088 -0.00385 -0.00296 1.89597 A17 1.85796 -0.00041 -0.00265 0.00338 0.00073 1.85870 A18 1.92309 0.00025 0.00001 0.00312 0.00313 1.92622 A19 1.91497 -0.00033 -0.00033 -0.00103 -0.00136 1.91361 A20 1.89364 0.00019 0.00073 -0.00083 -0.00010 1.89353 A21 1.92017 -0.00101 0.00051 -0.00307 -0.00256 1.91761 A22 1.91408 0.00215 0.00264 0.00662 0.00927 1.92335 A23 1.87444 -0.00091 -0.00341 0.00027 -0.00313 1.87131 A24 1.90522 0.00013 0.00159 -0.00032 0.00127 1.90649 A25 1.91490 0.00136 0.00024 0.00149 0.00172 1.91662 A26 1.93494 -0.00173 -0.00164 -0.00499 -0.00663 1.92831 A27 1.94793 -0.00063 0.00000 0.00173 0.00169 1.94962 A28 1.92527 0.00295 0.00414 0.00744 0.01157 1.93684 A29 1.88651 -0.00094 -0.00136 -0.00478 -0.00613 1.88038 A30 1.91232 -0.00123 -0.00067 0.00182 0.00110 1.91342 A31 1.90002 0.00054 -0.00078 -0.00332 -0.00410 1.89592 A32 1.89058 -0.00072 -0.00147 -0.00329 -0.00474 1.88584 A33 1.92574 0.00004 -0.00058 0.00166 0.00109 1.92683 A34 1.92394 0.00007 0.00109 -0.00240 -0.00131 1.92262 A35 1.93239 -0.00014 -0.00047 0.00050 0.00004 1.93242 A36 1.89641 -0.00003 0.00028 -0.00071 -0.00043 1.89598 A37 1.89634 0.00004 -0.00070 0.00188 0.00118 1.89752 A38 1.88811 0.00002 0.00038 -0.00095 -0.00058 1.88753 A39 1.98087 -0.00107 -0.00050 -0.00146 -0.00200 1.97887 A40 2.13528 -0.00042 -0.00160 0.00257 0.00091 2.13619 A41 2.16695 0.00149 0.00201 -0.00133 0.00062 2.16757 A42 1.93098 0.00024 0.00052 -0.00099 -0.00048 1.93050 A43 2.10513 -0.00019 0.00053 -0.00180 -0.00127 2.10386 A44 2.24686 -0.00006 -0.00107 0.00275 0.00168 2.24854 A45 1.99105 -0.00078 -0.00091 0.00008 -0.00084 1.99021 A46 2.08650 0.00069 0.00023 0.00132 0.00156 2.08806 A47 2.20558 0.00009 0.00067 -0.00138 -0.00071 2.20487 A48 2.11570 -0.00020 0.00069 -0.00228 -0.00159 2.11411 A49 2.09567 0.00038 0.00014 0.00067 0.00081 2.09648 A50 2.07181 -0.00018 -0.00083 0.00161 0.00078 2.07259 A51 2.11021 0.00008 0.00045 -0.00089 -0.00044 2.10977 A52 2.09840 -0.00007 -0.00079 0.00171 0.00092 2.09932 A53 2.07445 -0.00001 0.00032 -0.00079 -0.00047 2.07398 A54 2.09181 0.00003 0.00085 -0.00206 -0.00121 2.09060 A55 2.09824 0.00000 0.00076 -0.00186 -0.00111 2.09713 A56 2.09311 -0.00003 -0.00161 0.00392 0.00231 2.09542 A57 2.09516 0.00014 0.00065 -0.00122 -0.00058 2.09458 A58 2.09737 -0.00011 0.00111 -0.00306 -0.00195 2.09542 A59 2.09065 -0.00003 -0.00175 0.00428 0.00252 2.09317 A60 2.09192 -0.00001 0.00131 -0.00331 -0.00200 2.08992 A61 2.09302 -0.00002 -0.00157 0.00386 0.00228 2.09530 A62 2.09824 0.00003 0.00026 -0.00055 -0.00029 2.09795 A63 2.10993 0.00010 -0.00004 0.00039 0.00036 2.11029 A64 2.08329 0.00007 -0.00077 0.00226 0.00149 2.08478 A65 2.08993 -0.00017 0.00081 -0.00268 -0.00187 2.08807 A66 2.10704 -0.00086 -0.00167 0.00193 0.00023 2.10727 A67 2.13787 0.00061 0.00117 -0.00123 -0.00009 2.13778 A68 2.03817 0.00025 0.00049 -0.00052 -0.00004 2.03813 A69 2.09501 -0.00013 0.00025 -0.00115 -0.00089 2.09412 A70 2.09021 0.00001 -0.00054 0.00137 0.00083 2.09104 A71 2.09796 0.00012 0.00029 -0.00022 0.00007 2.09803 A72 2.06918 -0.00021 0.00087 -0.00269 -0.00182 2.06736 A73 2.07542 -0.00005 -0.00012 0.00021 0.00009 2.07551 A74 2.13859 0.00025 -0.00075 0.00248 0.00173 2.14032 A75 2.06146 -0.00009 0.00053 -0.00158 -0.00105 2.06041 A76 2.10032 0.00016 -0.00110 0.00337 0.00227 2.10259 A77 2.12141 -0.00007 0.00057 -0.00179 -0.00122 2.12018 A78 2.08054 -0.00001 0.00006 -0.00006 0.00000 2.08054 A79 2.12121 -0.00007 0.00054 -0.00171 -0.00117 2.12004 A80 2.08143 0.00008 -0.00060 0.00178 0.00117 2.08260 A81 2.08021 0.00028 0.00114 -0.00212 -0.00100 2.07921 A82 2.05037 -0.00001 -0.00055 0.00132 0.00076 2.05112 A83 2.15260 -0.00027 -0.00058 0.00083 0.00024 2.15285 A84 3.14666 -0.00046 -0.00231 -0.01285 -0.01517 3.13149 A85 3.13631 0.00038 0.00267 0.00849 0.01116 3.14747 D1 -0.00302 0.00022 0.00077 0.01007 0.01083 0.00781 D2 3.12442 -0.00024 -0.00374 -0.00583 -0.00958 3.11484 D3 0.00814 -0.00015 -0.00046 -0.00692 -0.00739 0.00076 D4 -3.11303 -0.00004 0.00064 -0.00518 -0.00455 -3.11758 D5 1.22860 0.00033 -0.02017 0.06589 0.04571 1.27431 D6 -0.86717 -0.00054 -0.02414 0.06404 0.03990 -0.82727 D7 -2.97123 0.00086 -0.02162 0.06610 0.04449 -2.92674 D8 0.00314 -0.00007 -0.00005 -0.00252 -0.00257 0.00057 D9 3.11244 0.00001 -0.00014 0.00173 0.00161 3.11405 D10 -0.00275 -0.00003 -0.00073 0.00175 0.00102 -0.00173 D11 -3.13437 0.00010 -0.00154 0.00719 0.00566 -3.12872 D12 -3.10818 -0.00013 -0.00052 -0.00332 -0.00383 -3.11200 D13 0.04339 -0.00001 -0.00133 0.00213 0.00081 0.04420 D14 -1.56630 0.00029 -0.00263 0.01587 0.01324 -1.55306 D15 2.57472 -0.00017 -0.00416 0.01524 0.01108 2.58580 D16 0.53717 0.00010 -0.00405 0.01635 0.01230 0.54946 D17 1.53553 0.00043 -0.00279 0.02131 0.01852 1.55405 D18 -0.60664 -0.00004 -0.00432 0.02068 0.01636 -0.59028 D19 -2.64419 0.00023 -0.00421 0.02179 0.01758 -2.62661 D20 -0.00262 0.00015 0.00080 0.00258 0.00338 0.00076 D21 3.13273 0.00001 0.00013 0.00016 0.00030 3.13302 D22 0.00105 -0.00016 -0.00122 -0.00159 -0.00281 -0.00176 D23 -3.13419 -0.00003 -0.00055 0.00088 0.00034 -3.13385 D24 0.00107 0.00011 0.00112 -0.00016 0.00097 0.00203 D25 3.13223 -0.00002 0.00198 -0.00587 -0.00388 3.12835 D26 -0.00300 -0.00022 -0.00086 -0.01030 -0.01115 -0.01416 D27 -3.13014 0.00027 0.00381 0.00589 0.00968 -3.12046 D28 0.00961 0.00009 0.00050 0.00485 0.00535 0.01497 D29 3.14011 0.00008 -0.00046 0.00627 0.00581 -3.13727 D30 0.93555 -0.00111 -0.02092 0.03777 0.01686 0.95241 D31 3.03668 0.00099 -0.01633 0.04381 0.02748 3.06416 D32 -1.12295 -0.00021 -0.01720 0.03838 0.02118 -1.10177 D33 3.06422 -0.00108 -0.01886 0.03448 0.01562 3.07984 D34 -1.11784 0.00102 -0.01428 0.04053 0.02625 -1.09159 D35 1.00572 -0.00018 -0.01514 0.03509 0.01995 1.02566 D36 -1.13510 -0.00090 -0.01817 0.03475 0.01658 -1.11853 D37 0.96603 0.00120 -0.01359 0.04079 0.02720 0.99323 D38 3.08958 0.00000 -0.01445 0.03536 0.02090 3.11048 D39 -1.05868 0.00026 0.00488 0.00196 0.00684 -1.05184 D40 1.07157 0.00034 0.00694 0.01066 0.01763 1.08919 D41 3.13564 0.00059 0.00671 0.00808 0.01479 -3.13276 D42 3.11964 0.00011 0.00160 0.00186 0.00345 3.12309 D43 -1.03330 0.00018 0.00366 0.01056 0.01424 -1.01906 D44 1.03078 0.00043 0.00343 0.00798 0.01140 1.04218 D45 1.00826 -0.00057 0.00131 0.00338 0.00468 1.01294 D46 3.13851 -0.00050 0.00337 0.01209 0.01547 -3.12921 D47 -1.08061 -0.00025 0.00314 0.00950 0.01263 -1.06797 D48 0.00183 0.00036 -0.00879 -0.05221 -0.06099 -0.05916 D49 -3.12347 0.00011 -0.00812 -0.06619 -0.07431 3.08540 D50 2.08856 -0.00063 -0.01004 -0.05491 -0.06495 2.02360 D51 -1.03674 -0.00088 -0.00937 -0.06889 -0.07827 -1.11501 D52 -2.08898 -0.00069 -0.00896 -0.05754 -0.06650 -2.15548 D53 1.06891 -0.00094 -0.00829 -0.07152 -0.07982 0.98909 D54 1.00658 0.00121 -0.00014 0.01312 0.01297 1.01956 D55 3.10122 0.00124 0.00054 0.01176 0.01230 3.11351 D56 -1.09341 0.00122 0.00141 0.00934 0.01075 -1.08266 D57 -1.13110 -0.00126 -0.00493 0.00124 -0.00369 -1.13479 D58 0.96354 -0.00123 -0.00426 -0.00011 -0.00437 0.95917 D59 3.05209 -0.00125 -0.00338 -0.00253 -0.00591 3.04618 D60 3.08746 0.00001 -0.00232 0.00612 0.00380 3.09125 D61 -1.10109 0.00004 -0.00164 0.00476 0.00312 -1.09798 D62 0.98746 0.00002 -0.00077 0.00235 0.00158 0.98904 D63 2.39018 -0.00003 -0.00795 0.00680 -0.00116 2.38902 D64 -0.76710 -0.00056 -0.01301 -0.01081 -0.02384 -0.79094 D65 -1.74189 0.00033 -0.00563 0.01517 0.00956 -1.73233 D66 1.38402 -0.00020 -0.01068 -0.00244 -0.01311 1.37090 D67 0.32860 -0.00015 -0.00780 0.01028 0.00249 0.33109 D68 -2.82868 -0.00068 -0.01285 -0.00733 -0.02019 -2.84886 D69 -0.01169 0.00007 0.00010 0.00285 0.00295 -0.00874 D70 -3.14130 0.00009 0.00114 0.00131 0.00244 -3.13885 D71 3.10737 -0.00004 -0.00108 0.00086 -0.00023 3.10713 D72 -0.02224 -0.00003 -0.00004 -0.00069 -0.00074 -0.02297 D73 2.88471 -0.00007 0.00131 -0.00756 -0.00625 2.87846 D74 -0.25883 -0.00008 0.00057 -0.00611 -0.00554 -0.26438 D75 -0.26946 -0.00009 0.00021 -0.00594 -0.00573 -0.27520 D76 2.87018 -0.00010 -0.00053 -0.00450 -0.00503 2.86515 D77 3.12942 0.00002 -0.00100 0.00313 0.00213 3.13156 D78 -0.02977 0.00001 -0.00176 0.00476 0.00300 -0.02677 D79 -0.01024 0.00003 -0.00027 0.00171 0.00144 -0.00881 D80 3.11375 0.00002 -0.00103 0.00334 0.00231 3.11606 D81 -3.13243 -0.00002 0.00110 -0.00329 -0.00219 -3.13462 D82 0.00052 -0.00005 0.00185 -0.00619 -0.00434 -0.00382 D83 0.00726 -0.00003 0.00038 -0.00189 -0.00151 0.00576 D84 3.14021 -0.00006 0.00114 -0.00479 -0.00365 3.13656 D85 0.00610 0.00000 -0.00014 0.00021 0.00007 0.00617 D86 3.13896 -0.00001 -0.00031 0.00031 0.00000 3.13895 D87 -3.11813 0.00001 0.00062 -0.00142 -0.00080 -3.11893 D88 0.01473 -0.00001 0.00045 -0.00133 -0.00087 0.01385 D89 3.14010 -0.00003 0.00048 -0.00237 -0.00188 3.13822 D90 0.00116 -0.00002 0.00045 -0.00199 -0.00154 -0.00038 D91 0.00722 -0.00002 0.00064 -0.00243 -0.00179 0.00542 D92 -3.13172 -0.00001 0.00061 -0.00206 -0.00145 -3.13317 D93 3.14015 0.00004 -0.00038 0.00219 0.00181 -3.14122 D94 0.00237 0.00003 -0.00100 0.00359 0.00260 0.00497 D95 -0.00410 0.00003 -0.00035 0.00182 0.00147 -0.00262 D96 3.14131 0.00002 -0.00097 0.00322 0.00225 -3.13963 D97 -0.00019 0.00000 -0.00007 0.00013 0.00006 -0.00013 D98 -3.13310 0.00003 -0.00083 0.00302 0.00220 -3.13091 D99 3.13758 0.00000 0.00055 -0.00126 -0.00071 3.13687 D100 0.00467 0.00004 -0.00020 0.00162 0.00142 0.00609 D101 -3.12789 -0.00004 0.00060 -0.00494 -0.00433 -3.13223 D102 0.01399 -0.00012 -0.00153 -0.00233 -0.00386 0.01013 D103 -0.00169 0.00020 -0.00002 0.00827 0.00825 0.00655 D104 3.14019 0.00012 -0.00216 0.01087 0.00872 -3.13427 D105 -0.00988 -0.00025 -0.00141 -0.00152 -0.00293 -0.01281 D106 3.12697 0.00008 -0.00059 0.00654 0.00595 3.13292 D107 -3.13579 -0.00049 -0.00075 -0.01500 -0.01575 3.13165 D108 0.00106 -0.00015 0.00008 -0.00694 -0.00687 -0.00580 D109 -3.14140 -0.00008 0.00040 -0.00407 -0.00368 3.13811 D110 0.00112 -0.00011 -0.00001 -0.00416 -0.00417 -0.00305 D111 -0.00010 0.00000 0.00255 -0.00669 -0.00415 -0.00425 D112 -3.14077 -0.00003 0.00214 -0.00678 -0.00465 3.13777 D113 -3.14046 -0.00007 -0.00042 -0.00195 -0.00237 3.14036 D114 0.00025 0.00003 -0.00060 0.00219 0.00159 0.00185 D115 0.00020 -0.00004 -0.00001 -0.00186 -0.00187 -0.00167 D116 3.14092 0.00005 -0.00019 0.00228 0.00209 -3.14018 D117 -0.00085 0.00010 0.00007 0.00334 0.00341 0.00256 D118 3.14126 0.00016 0.00029 0.00495 0.00524 -3.13668 D119 -3.14156 0.00000 0.00025 -0.00085 -0.00060 3.14103 D120 0.00056 0.00006 0.00047 0.00076 0.00124 0.00180 D121 3.13714 0.00033 0.00071 0.00906 0.00977 -3.13627 D122 0.00022 0.00000 -0.00010 0.00114 0.00103 0.00125 D123 -0.00496 0.00027 0.00049 0.00749 0.00798 0.00302 D124 3.14130 -0.00006 -0.00032 -0.00044 -0.00076 3.14054 Item Value Threshold Converged? Maximum Force 0.002953 0.000002 NO RMS Force 0.000601 0.000001 NO Maximum Displacement 0.282476 0.000006 NO RMS Displacement 0.066056 0.000004 NO Predicted change in Energy=-2.824223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.986035 7.936153 6.683819 2 9 0 -2.049261 10.727345 2.792741 3 9 0 2.397842 9.484523 -0.086192 4 8 0 1.112769 8.397846 4.436011 5 7 0 1.158893 11.212906 5.074416 6 7 0 2.211723 10.929872 5.892196 7 7 0 2.715408 12.669695 4.528852 8 7 0 -0.487235 7.366571 6.505570 9 7 0 3.734528 4.220891 12.063002 10 6 0 3.114288 11.827743 5.525291 11 6 0 1.482640 12.249419 4.272732 12 6 0 -0.062172 10.421909 5.123603 13 6 0 -0.030309 9.186166 4.165883 14 6 0 -1.340489 8.334317 4.373480 15 6 0 -1.380393 7.111041 3.434478 16 6 0 -1.466856 7.877052 5.809004 17 6 0 -2.203256 7.238062 8.054385 18 6 0 -0.876819 7.005566 7.786945 19 6 0 2.961054 4.696373 11.333505 20 6 0 0.109746 6.417367 8.709945 21 6 0 -0.147945 6.329195 10.090793 22 6 0 0.779663 5.763647 10.953553 23 6 0 1.998971 5.276920 10.447378 24 6 0 2.272209 5.364917 9.071282 25 6 0 1.334292 5.929815 8.217520 26 6 0 0.077548 9.658271 2.712359 27 6 0 1.205152 9.350811 1.942071 28 6 0 1.291551 9.796308 0.629233 29 6 0 0.290636 10.546615 0.025510 30 6 0 -0.841208 10.856025 0.778210 31 6 0 -0.924656 10.410617 2.090320 32 1 0 4.086413 11.882174 5.996268 33 1 0 0.800285 12.662472 3.544629 34 1 0 0.938976 7.944345 5.283992 35 1 0 -2.194216 8.976331 4.146455 36 1 0 -2.760241 7.023161 8.953858 37 1 0 -1.072976 6.718449 10.500095 38 1 0 0.570096 5.703957 12.015349 39 1 0 3.210324 4.988846 8.678869 40 1 0 1.542372 5.987700 7.156342 41 1 0 2.006706 8.765707 2.372026 42 1 0 0.393995 10.874947 -1.001893 43 1 0 -1.657254 11.434135 0.361121 44 1 0 -0.905273 11.067816 4.881125 45 1 0 -0.170665 10.084239 6.153515 46 1 0 -0.509769 6.473966 3.602243 47 1 0 -2.282830 6.524293 3.618922 48 1 0 -1.387582 7.426513 2.389150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879424 0.000000 3 F 8.787299 5.441469 0.000000 4 O 4.697446 4.257386 4.825205 0.000000 5 N 5.523379 3.966618 5.581593 2.886910 0.000000 6 N 6.050265 5.272914 6.153438 3.120790 1.362837 7 N 7.717302 5.430366 5.616475 4.563525 2.200594 8 N 2.569085 5.245934 7.500715 2.811870 4.421790 9 N 9.375753 12.717071 13.307723 9.082486 10.215797 10 C 7.328070 5.944741 6.123130 4.117864 2.098782 11 C 6.662331 4.120851 5.242372 3.872735 1.349766 12 C 4.142732 3.078105 5.837151 2.439283 1.455711 13 C 4.079075 2.887373 4.905617 1.414583 2.519386 14 C 2.864266 2.954264 5.931844 2.454878 3.876145 15 C 3.717137 3.733211 5.683625 2.979059 5.095357 16 C 1.754053 4.190609 7.230020 2.968299 4.308375 17 C 1.725841 6.315355 9.616949 5.043189 5.998637 18 C 2.555714 6.337849 8.880030 4.138317 5.404040 19 C 8.214843 11.593987 12.395688 8.043164 9.213533 20 C 3.999470 7.632203 9.592438 4.816104 6.108598 21 C 4.716412 8.730423 10.954824 6.151852 7.121973 22 C 6.093513 9.961926 11.761777 7.037635 8.025116 23 C 6.788681 10.231754 11.349851 6.830964 8.050490 24 C 6.321422 9.319379 10.042225 5.659390 7.170313 25 C 5.004284 7.993307 9.094984 4.521069 6.149872 26 C 5.303180 2.381742 3.639484 2.373043 3.027459 27 C 6.484711 3.634514 2.356743 2.671407 3.644328 28 C 7.643031 4.087618 1.353855 4.059460 4.667333 29 C 7.866648 3.628408 2.362379 4.974498 5.166165 30 C 6.928358 2.352506 3.622106 4.820807 4.752384 31 C 5.610034 1.363249 4.078461 3.701974 3.726885 32 H 8.127935 7.017315 6.752505 4.839163 3.141354 33 H 6.821204 3.525616 5.082756 4.367979 2.137777 34 H 4.167168 4.783407 5.774022 0.977210 3.282648 35 H 2.854324 2.218017 6.265824 3.369665 4.136027 36 H 2.457156 7.223976 10.695169 6.107447 6.925579 37 H 4.439207 8.742292 11.478990 6.661153 7.390492 38 H 6.786308 10.823676 12.809397 8.062127 8.880977 39 H 7.145748 9.759104 9.884207 5.832912 7.479263 40 H 4.952396 7.375980 8.087887 3.659722 5.637753 41 H 6.648848 4.525030 2.590853 2.279140 3.743058 42 H 8.895576 4.515588 2.605223 6.018594 6.133581 43 H 7.346975 2.562420 4.521601 5.787643 5.494978 44 H 4.169722 2.405406 6.171841 3.376293 2.078266 45 H 3.580755 3.903526 6.774278 2.727809 2.050870 46 H 4.214973 4.595277 5.578729 2.651248 5.235387 47 H 3.446947 4.289846 6.663297 3.963324 5.995583 48 H 4.610745 3.390604 4.969120 3.374150 5.294522 6 7 8 9 10 6 N 0.000000 7 N 2.267022 0.000000 8 N 4.511953 6.502881 0.000000 9 N 9.241656 11.365927 7.655301 0.000000 10 C 1.324921 1.364140 5.816698 10.049406 0.000000 11 C 2.212562 1.327383 5.719106 11.411247 2.099759 12 C 2.453439 3.622323 3.380177 10.051010 3.496802 13 C 3.323759 4.450357 2.998974 10.059445 4.326015 14 C 4.654205 5.938851 2.492064 10.089837 5.777174 15 C 5.790263 6.990842 3.208525 10.438717 6.842583 16 C 4.781064 6.488416 1.305929 8.918206 6.056016 17 C 6.147892 8.131745 2.315183 7.773648 7.465774 18 C 5.341287 7.456650 1.387092 6.877761 6.655630 19 C 8.308180 10.485109 6.506122 1.164693 9.198657 20 C 5.720203 7.960064 2.473185 5.404307 6.959990 21 C 6.660517 8.907072 3.747678 4.838197 7.856209 22 C 7.372788 9.628987 4.894788 3.513146 8.466981 23 C 7.262976 9.497124 5.107418 2.595688 8.269472 24 C 6.409288 8.613355 4.266619 3.521017 7.419655 25 C 5.583690 7.806391 2.883228 4.844511 6.723247 26 C 4.035224 4.396206 4.467585 11.418105 4.673434 27 C 4.371512 4.470716 5.256130 11.625277 4.755992 28 C 5.461727 5.048836 6.602957 12.953165 5.605397 29 C 6.185100 5.537786 7.260092 14.027700 6.313627 30 C 5.956399 5.477794 6.715969 13.867548 6.254995 31 C 4.955881 4.929496 5.380704 12.628344 5.488200 32 H 2.105272 2.157116 6.447349 9.778770 1.081577 33 H 3.241162 2.153240 6.202535 12.346366 3.158228 34 H 3.301995 5.104398 1.964727 8.224001 4.457689 35 H 5.126035 6.155613 3.327242 10.974331 6.181582 36 H 7.025425 9.024786 3.358363 7.726676 8.327616 37 H 7.053940 9.242560 4.088934 5.638490 8.269628 38 H 8.215725 10.448517 5.851487 3.495052 9.278714 39 H 6.637661 8.744314 4.903953 3.509544 7.531586 40 H 5.145014 7.275217 2.538523 5.657072 6.263973 41 H 4.137299 4.516113 5.026282 10.842312 4.532756 42 H 7.129910 6.260928 8.333503 15.037523 7.135261 43 H 6.768756 6.165774 7.461117 14.766050 7.042102 44 H 3.279780 3.974852 4.063593 10.953880 4.141172 45 H 2.541487 4.201611 2.758600 9.195184 3.771656 46 H 5.701360 7.046093 3.037525 9.730100 6.744986 47 H 6.691631 7.973477 3.502333 10.621523 7.803187 48 H 6.123713 6.993126 4.214159 11.405939 7.033707 11 12 13 14 15 11 C 0.000000 12 C 2.539729 0.000000 13 C 3.418179 1.563747 0.000000 14 C 4.827860 2.560238 1.576489 0.000000 15 C 5.941595 3.943690 2.581439 1.542634 0.000000 16 C 5.493382 2.986504 2.545053 1.511882 2.496522 17 C 7.280140 4.828106 4.861817 3.936395 4.694335 18 C 6.739046 4.407770 4.310880 3.692196 4.382771 19 C 10.444555 8.971318 8.971137 8.954321 9.331314 20 C 7.455637 5.378453 5.323003 4.958105 5.525599 21 C 8.459178 6.436664 6.578806 6.174977 6.814451 22 C 9.337707 7.509754 7.644747 7.375686 7.938375 23 C 9.327840 7.685168 7.671855 7.575745 7.997804 24 C 8.428871 6.826908 6.630722 6.628595 6.940030 25 C 7.451225 5.630395 5.374172 5.264288 5.625149 26 C 3.335130 2.533133 1.532073 2.554018 3.022487 27 C 3.729733 3.588246 2.549277 3.664055 3.732143 28 C 4.396516 4.735325 3.824588 4.804627 4.713740 29 C 4.728563 5.111807 4.369955 5.143896 5.120211 30 C 4.421934 4.435966 3.862941 4.419758 4.622919 31 C 3.733522 3.153539 2.570427 3.113962 3.591887 32 H 3.144054 4.483824 5.250349 6.683712 7.694962 33 H 1.079979 2.873520 3.627747 4.899269 5.965390 34 H 4.455545 2.677003 1.931787 2.485372 3.081326 35 H 4.924259 2.755018 2.174145 1.092050 2.156044 36 H 8.199314 5.788084 5.920796 4.971387 5.689926 37 H 8.712224 6.606360 6.877428 6.341766 7.083189 38 H 10.179584 8.375857 8.608158 8.304655 8.911545 39 H 8.666883 7.270992 6.963206 7.102004 7.285742 40 H 6.894048 5.135056 4.652565 4.643471 4.863818 41 H 4.002946 3.820267 2.746659 3.923727 3.916525 42 H 5.558416 6.159143 5.453249 6.193373 6.082502 43 H 5.081764 5.123488 4.709196 5.080181 5.311433 44 H 2.732848 1.089408 2.194934 2.814095 4.239645 45 H 3.310403 1.089271 2.185616 2.756672 4.206722 46 H 6.146146 4.254543 2.811335 2.178488 1.091786 47 H 6.883554 4.731469 3.529673 2.175673 1.092102 48 H 5.920007 4.266889 2.845233 2.182634 1.091918 16 17 18 19 20 16 C 0.000000 17 C 2.447924 0.000000 18 C 2.240510 1.372958 0.000000 19 C 7.761651 6.624418 5.713120 0.000000 20 C 3.609960 2.540331 1.473506 4.239675 0.000000 21 C 4.740159 3.032705 2.509273 3.725093 1.407452 22 C 5.998309 4.413262 3.783345 2.458029 2.431032 23 C 6.347216 5.218353 4.282089 1.431035 2.808641 24 C 5.561824 4.957070 3.775928 2.457460 2.431967 25 C 4.176016 3.775231 2.496327 3.725198 1.407018 26 C 3.891931 6.292593 5.805091 10.356602 6.817296 27 C 4.925927 7.310359 6.633049 10.627607 7.457153 28 C 6.174332 8.595998 7.982663 11.974056 8.838088 29 C 6.607884 9.034869 8.610566 13.008736 9.617838 30 C 5.880017 8.239391 7.996854 12.798936 9.138841 31 C 4.532277 6.875318 6.636881 11.540702 7.799709 32 H 6.849442 8.084774 7.184811 9.021545 7.282997 33 H 5.759129 7.667033 7.267084 11.348756 8.133798 34 H 2.463369 4.248239 3.231592 7.157844 3.841410 35 H 2.121683 4.277100 4.344263 9.825913 5.716816 36 H 3.506007 1.079567 2.215688 6.618904 2.943350 37 H 4.848075 2.743907 2.735342 4.588766 2.166592 38 H 6.884056 5.072888 4.654798 2.682689 3.412707 39 H 6.201119 5.895406 4.644075 2.682307 3.413974 40 H 3.800056 4.049645 2.699296 4.596615 2.156551 41 H 4.966705 7.235101 6.382332 9.888295 7.020141 42 H 7.670623 10.098952 9.686628 14.033055 10.689743 43 H 6.509110 8.780175 8.681254 13.679161 9.899147 44 H 3.370060 5.140171 4.994644 9.857838 6.108748 45 H 2.582726 3.980636 3.555977 8.103645 4.478829 46 H 2.784683 4.824242 4.234271 8.659034 5.145446 47 H 2.700413 4.493232 4.425032 9.505494 5.626222 48 H 3.450315 5.726756 5.438223 10.313380 6.573646 21 22 23 24 25 21 C 0.000000 22 C 1.387320 0.000000 23 C 2.417371 1.407063 0.000000 24 C 2.797567 2.435081 1.405718 0.000000 25 C 2.421917 2.796622 2.416678 1.388419 0.000000 26 C 8.097832 9.142119 9.094978 7.980309 6.766653 27 C 8.795608 9.708532 9.463984 8.237209 7.148507 28 C 10.179103 11.095763 10.831495 9.584733 8.516672 29 C 10.921946 11.938929 11.802687 10.611438 9.461136 30 C 10.377717 11.493352 11.518934 10.422125 9.183882 31 C 9.014924 10.151646 10.234395 9.187647 7.919786 32 H 8.095092 8.540822 8.234026 7.431130 6.923779 33 H 9.157609 10.123555 10.179940 9.271719 8.212780 34 H 5.186081 6.076573 5.907563 4.772266 3.580529 35 H 6.821270 8.093324 8.424375 7.566056 6.189120 36 H 2.932286 4.256299 5.284890 5.299917 4.301488 37 H 1.083850 2.132967 3.393766 3.881214 3.409843 38 H 2.147189 1.083925 2.163927 3.417553 3.880530 39 H 3.881757 3.417984 2.162866 1.084194 2.148898 40 H 3.403644 3.879527 3.397735 2.141849 1.082934 41 H 8.376066 9.173909 8.796761 7.517706 6.531786 42 H 12.000219 13.007952 12.845220 11.634302 10.504098 43 H 11.090760 12.259389 12.369796 11.320027 10.048378 44 H 7.082988 8.236965 8.541211 7.757375 6.522747 45 H 5.440867 6.527710 6.801095 6.062425 4.876910 46 H 6.500243 7.497262 7.388001 6.235365 4.999744 47 H 6.817691 7.984627 8.155831 7.198665 5.880824 48 H 7.877571 8.989498 9.001363 7.892727 6.604438 26 27 28 29 30 26 C 0.000000 27 C 1.399774 0.000000 28 C 2.415010 1.389055 0.000000 29 C 2.837907 2.437107 1.388982 0.000000 30 C 2.453499 2.794249 2.386180 1.394045 0.000000 31 C 1.399060 2.383537 2.724651 2.399764 1.388159 32 H 5.639220 5.580858 6.400558 7.200110 7.250004 33 H 3.200038 3.701245 4.117739 4.137728 3.689285 34 H 3.208255 3.635580 5.022038 5.902863 5.652345 35 H 2.771747 4.068814 5.019341 5.061863 4.087658 36 H 7.345281 8.384954 9.664716 10.071642 9.231184 37 H 8.403278 9.238992 10.606513 11.235266 10.568268 38 H 10.120515 10.731905 12.120704 12.933896 12.442221 39 H 8.198601 8.272358 9.570268 10.690837 10.642326 40 H 5.947083 6.213925 7.561188 8.555660 8.370341 41 H 2.152708 1.081526 2.147304 3.409203 3.875602 42 H 3.921238 3.412900 2.151660 1.083533 2.166761 43 H 3.419291 3.877242 3.383757 2.166703 1.083562 44 H 2.767001 4.005001 4.951903 5.027807 4.108877 45 H 3.476293 4.490774 5.721772 6.162713 5.471671 46 H 3.358070 3.738096 4.808482 5.479063 5.223740 47 H 4.026793 4.792396 5.693903 5.976153 5.376972 48 H 2.689203 3.259612 3.986350 4.258901 3.828211 31 32 33 34 35 31 C 0.000000 32 H 6.521711 0.000000 33 H 3.187678 4.173492 0.000000 34 H 4.444678 5.091188 5.030442 0.000000 35 H 2.810097 7.163242 4.787156 3.489395 0.000000 36 H 7.870983 8.901350 8.587138 5.291569 5.219807 37 H 9.185772 8.577168 9.339112 5.723503 6.835492 38 H 11.085717 9.314730 10.964808 7.103983 8.959316 39 H 9.481700 7.448614 9.542183 5.041744 8.102585 40 H 7.163309 6.524013 7.625467 2.774571 5.652737 41 H 3.373125 5.212741 4.244435 3.208463 4.565162 42 H 3.393557 7.976385 4.902161 6.956852 6.067047 43 H 2.138790 8.058867 4.205121 6.569148 4.545094 44 H 2.867207 5.179155 2.690368 3.649606 2.564259 45 H 4.145428 4.623852 3.794248 2.562522 3.057861 46 H 4.237365 7.490324 6.325913 2.662547 3.065185 47 H 4.391444 8.655977 6.869379 3.894746 2.509709 48 H 3.034547 7.926464 5.791128 3.749818 2.478047 36 37 38 39 40 36 H 0.000000 37 H 2.308801 0.000000 38 H 4.712130 2.454562 0.000000 39 H 6.313613 4.965386 4.314429 0.000000 40 H 4.776581 4.307520 4.963444 2.469385 0.000000 41 H 8.311484 8.929793 10.219190 7.449137 5.551812 42 H 11.131147 12.317638 14.007810 11.674547 9.579184 43 H 9.721543 11.197226 13.176383 11.593964 9.277731 44 H 6.032188 7.107597 9.046814 8.265281 6.080720 45 H 4.890606 5.570948 7.355045 6.616005 4.552119 46 H 5.831468 6.925123 8.517005 6.466591 4.132718 47 H 5.379436 6.989419 8.905736 7.624658 5.237695 48 H 6.718801 8.147868 9.973135 8.163549 5.777624 41 42 43 44 45 41 H 0.000000 42 H 4.293374 0.000000 43 H 4.958715 2.525494 0.000000 44 H 4.480502 6.027868 4.596749 0.000000 45 H 4.558413 7.221075 6.130579 1.768064 0.000000 46 H 3.619138 6.433001 6.035302 4.784916 4.433740 47 H 4.997881 6.888071 5.925467 4.912680 4.853723 48 H 3.648962 5.154113 4.499628 4.438654 4.766009 46 47 48 46 H 0.000000 47 H 1.773854 0.000000 48 H 1.774682 1.768562 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2285287 0.0714812 0.0643748 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4585881293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= 0.026986 0.010809 -0.016861 Rot= 1.000000 -0.000436 0.000747 -0.000363 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3699. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2162 333. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3699. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3696 3694. Error on total polarization charges = 0.01104 SCF Done: E(RB3LYP) = -1795.44415361 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 -0.000001834 0.000797347 -0.000277594 2 9 0.000161059 0.001660785 -0.000042135 3 9 -0.000455559 0.000090946 0.000180017 4 8 -0.000437968 0.000426372 -0.000290835 5 7 0.001143559 -0.000305877 0.001229583 6 7 -0.000314866 -0.001506271 0.000974976 7 7 -0.000445504 0.000578868 -0.000701216 8 7 0.000179899 0.000246951 -0.000244759 9 7 -0.000153492 0.000419657 -0.000737822 10 6 -0.002797855 0.000248849 -0.001465880 11 6 0.001662062 0.000626269 0.000722456 12 6 0.001318091 -0.000287540 -0.000847562 13 6 -0.000920094 -0.000180251 -0.000210108 14 6 0.000076156 0.000077571 0.000791552 15 6 0.000218167 0.000056614 0.000404736 16 6 -0.000547248 -0.000779897 -0.000108773 17 6 0.000070270 -0.000196353 -0.000529201 18 6 0.000652662 -0.000080970 -0.000166233 19 6 0.000190371 -0.000777308 0.001462623 20 6 0.000320721 -0.000049927 0.000006443 21 6 0.000442367 -0.000161808 -0.000764979 22 6 0.000597211 -0.000158610 -0.000629502 23 6 0.000283761 0.000106038 -0.000245988 24 6 -0.000717454 0.000185303 0.000653372 25 6 -0.000778343 0.000184740 0.000197720 26 6 -0.000416239 -0.000984305 -0.000475450 27 6 0.000026094 0.000225257 0.000377611 28 6 0.000349409 0.000093770 -0.000174456 29 6 0.000388851 -0.000284270 -0.000008765 30 6 0.000015961 -0.000104427 0.000312913 31 6 0.000049561 0.000148938 -0.000053401 32 1 -0.000056498 -0.000041453 -0.000054729 33 1 0.000077620 0.000261551 -0.000437494 34 1 0.000383617 -0.000264805 0.001197321 35 1 0.000222527 -0.000497638 0.000364092 36 1 -0.000053085 -0.000095933 0.000126443 37 1 -0.000344438 0.000225008 0.000003870 38 1 0.000217976 -0.000115583 0.000243933 39 1 0.000167372 -0.000057123 0.000166168 40 1 -0.000106935 0.000200759 -0.000267649 41 1 0.000134279 -0.000107398 0.000089773 42 1 0.000093548 0.000039826 -0.000141425 43 1 -0.000247175 0.000127018 -0.000058368 44 1 -0.000660428 0.000723129 -0.000643419 45 1 0.000122642 -0.000164584 0.000364550 46 1 0.000227354 -0.000222717 -0.000125819 47 1 -0.000445904 -0.000389745 0.000088503 48 1 0.000107747 0.000063226 -0.000255092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002797855 RMS 0.000562544 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 0.002112826 RMS 0.000543734 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 7.63D-05 DEPred=-2.82D-04 R=-2.70D-01 Trust test=-2.70D-01 RLast= 2.18D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00192 0.00230 0.00246 0.00593 0.00655 Eigenvalues --- 0.00917 0.01107 0.01151 0.01259 0.01444 Eigenvalues --- 0.01599 0.01616 0.01655 0.01738 0.01752 Eigenvalues --- 0.01924 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 --- 0.02449 0.02489 0.02618 0.04127 0.04395 Eigenvalues --- 0.04658 0.05354 0.05375 0.05496 0.05570 Eigenvalues --- 0.05812 0.06635 0.07207 0.09620 0.12743 Eigenvalues --- 0.15495 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 0.16667 Eigenvalues --- 0.17292 0.17805 0.19900 0.21914 0.22112 Eigenvalues --- 0.22277 0.22555 0.23189 0.23534 0.23631 Eigenvalues --- 0.23736 0.24348 0.24555 0.24666 0.24991 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25270 0.26403 0.27673 0.28227 0.28830 Eigenvalues --- 0.29290 0.30666 0.32082 0.33301 0.34323 Eigenvalues --- 0.34422 0.34479 0.34517 0.34707 0.34961 Eigenvalues --- 0.35292 0.35362 0.35367 0.35389 0.35453 Eigenvalues --- 0.35467 0.35544 0.35761 0.35808 0.35910 Eigenvalues --- 0.35951 0.37472 0.40587 0.41126 0.41874 Eigenvalues --- 0.42351 0.42651 0.43286 0.44761 0.45008 Eigenvalues --- 0.45910 0.46055 0.46078 0.46368 0.46446 Eigenvalues --- 0.47223 0.47518 0.47728 0.48454 0.50412 Eigenvalues --- 0.51375 0.52612 0.52787 0.54091 0.58482 Eigenvalues --- 0.61118 0.63692 1.25348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.71713476D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42342 0.51507 0.06151 Iteration 1 RMS(Cart)= 0.07312987 RMS(Int)= 0.00074314 Iteration 2 RMS(Cart)= 0.00173203 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31468 -0.00049 0.00213 -0.00428 -0.00215 3.31253 R2 3.26137 0.00043 0.00104 -0.00123 -0.00019 3.26117 R3 2.57617 0.00023 0.00116 -0.00178 -0.00062 2.57555 R4 2.55841 -0.00049 -0.00305 0.00485 0.00180 2.56022 R5 2.67317 0.00004 -0.00221 0.00375 0.00154 2.67472 R6 1.84666 0.00109 -0.00020 0.00128 0.00107 1.84773 R7 2.57539 -0.00130 0.00012 -0.00114 -0.00102 2.57436 R8 2.55069 0.00098 0.00177 -0.00226 -0.00049 2.55020 R9 2.75090 -0.00070 -0.00311 0.00464 0.00153 2.75242 R10 2.50374 0.00002 -0.00036 0.00061 0.00025 2.50399 R11 2.57785 -0.00024 -0.00024 0.00018 -0.00006 2.57779 R12 2.50839 -0.00204 -0.00238 0.00273 0.00035 2.50874 R13 2.46785 -0.00016 -0.00130 0.00219 0.00089 2.46874 R14 2.62122 -0.00061 -0.00065 0.00067 0.00003 2.62125 R15 2.20095 -0.00074 -0.00053 0.00068 0.00015 2.20110 R16 2.04388 -0.00008 0.00020 -0.00045 -0.00025 2.04364 R17 2.04087 0.00035 0.00071 -0.00087 -0.00016 2.04071 R18 2.95505 -0.00041 -0.00031 0.00015 -0.00017 2.95489 R19 2.05868 0.00108 0.00126 -0.00108 0.00018 2.05886 R20 2.05842 0.00038 0.00103 -0.00139 -0.00036 2.05807 R21 2.97913 -0.00012 -0.00170 0.00327 0.00156 2.98069 R22 2.89520 0.00028 0.00064 -0.00095 -0.00031 2.89489 R23 2.91516 0.00032 0.00026 -0.00003 0.00024 2.91539 R24 2.85704 -0.00106 -0.00165 0.00196 0.00031 2.85735 R25 2.06367 -0.00054 0.00064 -0.00154 -0.00090 2.06277 R26 2.06318 0.00029 0.00044 -0.00045 -0.00001 2.06317 R27 2.06377 0.00059 0.00103 -0.00110 -0.00007 2.06370 R28 2.06343 0.00026 0.00073 -0.00095 -0.00022 2.06320 R29 2.59451 0.00036 0.00031 -0.00034 -0.00003 2.59449 R30 2.04009 0.00015 0.00039 -0.00051 -0.00012 2.03996 R31 2.78452 0.00013 0.00002 0.00014 0.00016 2.78469 R32 2.70426 0.00062 0.00081 -0.00082 0.00000 2.70426 R33 2.65970 -0.00047 -0.00063 0.00068 0.00005 2.65974 R34 2.65888 -0.00081 -0.00075 0.00061 -0.00014 2.65874 R35 2.62165 0.00054 0.00016 0.00015 0.00032 2.62197 R36 2.04818 0.00038 0.00081 -0.00097 -0.00017 2.04801 R37 2.65896 -0.00069 -0.00050 0.00028 -0.00023 2.65874 R38 2.04832 0.00020 0.00056 -0.00074 -0.00018 2.04814 R39 2.65642 -0.00039 -0.00049 0.00050 0.00001 2.65643 R40 2.62373 0.00058 0.00023 0.00006 0.00029 2.62403 R41 2.04883 0.00010 0.00047 -0.00069 -0.00022 2.04861 R42 2.04645 0.00025 0.00043 -0.00048 -0.00005 2.04640 R43 2.64519 -0.00008 0.00008 -0.00025 -0.00016 2.64503 R44 2.64384 0.00090 -0.00006 0.00082 0.00076 2.64460 R45 2.62493 -0.00013 0.00045 -0.00090 -0.00045 2.62449 R46 2.04379 0.00019 0.00014 -0.00002 0.00012 2.04391 R47 2.62480 -0.00038 0.00032 -0.00085 -0.00052 2.62427 R48 2.63436 0.00032 0.00006 0.00017 0.00023 2.63459 R49 2.04758 0.00016 0.00042 -0.00056 -0.00013 2.04745 R50 2.62324 0.00003 -0.00007 0.00016 0.00009 2.62333 R51 2.04763 0.00028 0.00052 -0.00060 -0.00007 2.04756 A1 1.56041 -0.00065 -0.00140 0.00164 0.00024 1.56065 A2 1.85523 0.00073 0.00293 -0.00328 -0.00035 1.85488 A3 1.90772 0.00083 -0.00065 0.00250 0.00185 1.90957 A4 2.11167 -0.00038 -0.00226 0.00314 0.00088 2.11255 A5 2.26338 -0.00046 0.00284 -0.00547 -0.00263 2.26075 A6 1.79195 -0.00196 -0.00010 -0.00294 -0.00304 1.78890 A7 1.78962 -0.00123 0.00051 -0.00321 -0.00271 1.78692 A8 1.96469 -0.00003 -0.00033 0.00071 0.00039 1.96507 A9 2.00574 0.00204 0.00014 0.00328 0.00343 2.00916 A10 2.12445 -0.00103 0.00026 -0.00224 -0.00198 2.12247 A11 2.15296 -0.00101 -0.00039 -0.00106 -0.00145 2.15151 A12 1.92975 0.00031 0.00010 0.00037 0.00047 1.93022 A13 2.14430 0.00020 0.00016 0.00035 0.00051 2.14481 A14 2.20903 -0.00051 -0.00023 -0.00078 -0.00100 2.20802 A15 1.97318 0.00126 -0.00001 0.00210 0.00208 1.97526 A16 1.89597 -0.00047 0.00187 -0.00421 -0.00233 1.89364 A17 1.85870 -0.00041 -0.00092 0.00073 -0.00019 1.85851 A18 1.92622 -0.00043 -0.00180 0.00242 0.00062 1.92684 A19 1.91361 -0.00031 0.00072 -0.00164 -0.00091 1.91269 A20 1.89353 0.00034 0.00020 0.00047 0.00066 1.89419 A21 1.91761 0.00044 0.00157 -0.00354 -0.00196 1.91565 A22 1.92335 -0.00101 -0.00485 0.00653 0.00168 1.92503 A23 1.87131 -0.00013 0.00117 -0.00368 -0.00252 1.86878 A24 1.90649 0.00016 -0.00043 0.00201 0.00157 1.90806 A25 1.91662 -0.00101 -0.00095 0.00056 -0.00039 1.91623 A26 1.92831 0.00153 0.00352 -0.00199 0.00152 1.92983 A27 1.94962 0.00048 -0.00097 0.00149 0.00054 1.95016 A28 1.93684 -0.00079 -0.00590 0.00849 0.00261 1.93944 A29 1.88038 0.00028 0.00328 -0.00380 -0.00053 1.87985 A30 1.91342 -0.00029 -0.00076 -0.00087 -0.00160 1.91182 A31 1.89592 -0.00014 0.00222 -0.00323 -0.00101 1.89491 A32 1.88584 0.00049 0.00246 -0.00253 -0.00008 1.88576 A33 1.92683 0.00019 -0.00074 0.00158 0.00084 1.92767 A34 1.92262 0.00009 0.00096 -0.00125 -0.00029 1.92233 A35 1.93242 -0.00005 -0.00011 -0.00004 -0.00015 1.93227 A36 1.89598 -0.00011 0.00030 -0.00060 -0.00030 1.89568 A37 1.89752 -0.00014 -0.00081 0.00085 0.00004 1.89756 A38 1.88753 0.00001 0.00040 -0.00056 -0.00016 1.88738 A39 1.97887 0.00070 0.00106 -0.00117 -0.00009 1.97878 A40 2.13619 0.00098 -0.00082 0.00248 0.00168 2.13787 A41 2.16757 -0.00167 0.00002 -0.00190 -0.00185 2.16572 A42 1.93050 0.00041 0.00037 0.00006 0.00044 1.93094 A43 2.10386 -0.00016 0.00083 -0.00161 -0.00078 2.10308 A44 2.24854 -0.00025 -0.00117 0.00154 0.00037 2.24891 A45 1.99021 -0.00042 0.00032 -0.00133 -0.00100 1.98920 A46 2.08806 0.00009 -0.00086 0.00173 0.00087 2.08893 A47 2.20487 0.00032 0.00053 -0.00041 0.00012 2.20499 A48 2.11411 0.00028 0.00104 -0.00139 -0.00035 2.11376 A49 2.09648 0.00005 -0.00044 0.00090 0.00046 2.09694 A50 2.07259 -0.00032 -0.00060 0.00049 -0.00011 2.07248 A51 2.10977 0.00022 0.00034 -0.00023 0.00011 2.10987 A52 2.09932 -0.00027 -0.00068 0.00060 -0.00008 2.09925 A53 2.07398 0.00005 0.00033 -0.00036 -0.00003 2.07395 A54 2.09060 0.00027 0.00086 -0.00103 -0.00018 2.09042 A55 2.09713 0.00015 0.00078 -0.00087 -0.00009 2.09704 A56 2.09542 -0.00042 -0.00164 0.00190 0.00026 2.09568 A57 2.09458 0.00011 0.00045 -0.00055 -0.00009 2.09449 A58 2.09542 0.00053 0.00133 -0.00150 -0.00016 2.09526 A59 2.09317 -0.00064 -0.00178 0.00204 0.00026 2.09343 A60 2.08992 0.00047 0.00140 -0.00162 -0.00022 2.08970 A61 2.09530 -0.00046 -0.00161 0.00184 0.00023 2.09554 A62 2.09795 -0.00001 0.00022 -0.00023 -0.00001 2.09794 A63 2.11029 0.00001 -0.00021 0.00036 0.00015 2.11044 A64 2.08478 -0.00023 -0.00100 0.00122 0.00022 2.08500 A65 2.08807 0.00022 0.00123 -0.00160 -0.00037 2.08769 A66 2.10727 -0.00200 -0.00045 -0.00221 -0.00265 2.10462 A67 2.13778 0.00211 0.00027 0.00246 0.00273 2.14052 A68 2.03813 -0.00011 0.00012 -0.00025 -0.00012 2.03800 A69 2.09412 0.00026 0.00056 -0.00062 -0.00006 2.09406 A70 2.09104 -0.00015 -0.00058 0.00074 0.00016 2.09120 A71 2.09803 -0.00012 0.00001 -0.00012 -0.00011 2.09792 A72 2.06736 0.00008 0.00121 -0.00189 -0.00068 2.06668 A73 2.07551 -0.00011 -0.00007 0.00002 -0.00005 2.07546 A74 2.14032 0.00003 -0.00114 0.00187 0.00073 2.14105 A75 2.06041 -0.00001 0.00070 -0.00127 -0.00056 2.05984 A76 2.10259 -0.00007 -0.00151 0.00244 0.00092 2.10352 A77 2.12018 0.00008 0.00081 -0.00117 -0.00036 2.11983 A78 2.08054 0.00021 0.00001 0.00034 0.00035 2.08089 A79 2.12004 -0.00004 0.00078 -0.00135 -0.00058 2.11947 A80 2.08260 -0.00017 -0.00079 0.00102 0.00023 2.08283 A81 2.07921 0.00120 0.00079 0.00032 0.00110 2.08031 A82 2.05112 -0.00081 -0.00054 -0.00024 -0.00078 2.05034 A83 2.15285 -0.00038 -0.00025 -0.00007 -0.00032 2.15252 A84 3.13149 0.00088 0.00831 0.00201 0.01032 3.14181 A85 3.14747 -0.00037 -0.00594 0.00380 -0.00214 3.14533 D1 0.00781 -0.00028 -0.00610 0.00553 -0.00056 0.00725 D2 3.11484 -0.00023 0.00483 -0.01258 -0.00777 3.10707 D3 0.00076 0.00024 0.00417 -0.00261 0.00157 0.00233 D4 -3.11758 0.00011 0.00274 -0.00246 0.00029 -3.11729 D5 1.27431 -0.00003 -0.03013 0.04456 0.01444 1.28874 D6 -0.82727 0.00013 -0.02752 0.04019 0.01267 -0.81460 D7 -2.92674 -0.00107 -0.02969 0.04109 0.01140 -2.91534 D8 0.00057 0.00006 0.00147 -0.00191 -0.00044 0.00013 D9 3.11405 0.00012 -0.00095 0.00389 0.00293 3.11698 D10 -0.00173 -0.00005 -0.00073 0.00065 -0.00008 -0.00181 D11 -3.12872 -0.00008 -0.00355 0.00523 0.00169 -3.12703 D12 -3.11200 -0.00011 0.00211 -0.00602 -0.00391 -3.11591 D13 0.04420 -0.00015 -0.00071 -0.00143 -0.00215 0.04205 D14 -1.55306 -0.00004 -0.00812 0.01464 0.00652 -1.54654 D15 2.58580 0.00000 -0.00717 0.01317 0.00601 2.59181 D16 0.54946 0.00005 -0.00785 0.01435 0.00650 0.55596 D17 1.55405 0.00005 -0.01120 0.02195 0.01074 1.56479 D18 -0.59028 0.00009 -0.01024 0.02047 0.01023 -0.58004 D19 -2.62661 0.00014 -0.01092 0.02165 0.01072 -2.61589 D20 0.00076 -0.00006 -0.00180 0.00264 0.00084 0.00160 D21 3.13302 0.00002 -0.00015 0.00065 0.00050 3.13352 D22 -0.00176 0.00003 0.00139 -0.00228 -0.00088 -0.00264 D23 -3.13385 -0.00005 -0.00030 -0.00024 -0.00054 -3.13439 D24 0.00203 0.00001 -0.00035 0.00089 0.00054 0.00257 D25 3.12835 0.00005 0.00261 -0.00390 -0.00129 3.12706 D26 -0.01416 0.00023 0.00627 -0.00688 -0.00062 -0.01477 D27 -3.12046 0.00012 -0.00487 0.01152 0.00664 -3.11382 D28 0.01497 -0.00005 -0.00299 0.00487 0.00188 0.01684 D29 -3.13727 -0.00009 -0.00343 0.00414 0.00071 -3.13656 D30 0.95241 0.00014 -0.01363 0.01801 0.00438 0.95679 D31 3.06416 -0.00072 -0.01890 0.02512 0.00622 3.07038 D32 -1.10177 0.00063 -0.01543 0.02428 0.00885 -1.09292 D33 3.07984 0.00010 -0.01254 0.01582 0.00328 3.08312 D34 -1.09159 -0.00076 -0.01780 0.02292 0.00512 -1.08647 D35 1.02566 0.00059 -0.01433 0.02208 0.00775 1.03341 D36 -1.11853 0.00006 -0.01296 0.01687 0.00391 -1.11462 D37 0.99323 -0.00080 -0.01822 0.02397 0.00575 0.99898 D38 3.11048 0.00055 -0.01475 0.02313 0.00838 3.11886 D39 -1.05184 -0.00010 -0.00303 -0.04188 -0.04491 -1.09675 D40 1.08919 -0.00070 -0.00887 -0.03583 -0.04471 1.04448 D41 -3.13276 -0.00039 -0.00727 -0.03637 -0.04365 3.10678 D42 3.12309 -0.00012 -0.00169 -0.04287 -0.04455 3.07855 D43 -1.01906 -0.00072 -0.00752 -0.03682 -0.04435 -1.06341 D44 1.04218 -0.00041 -0.00593 -0.03736 -0.04329 0.99889 D45 1.01294 0.00006 -0.00245 -0.04359 -0.04604 0.96691 D46 -3.12921 -0.00054 -0.00829 -0.03755 -0.04584 3.10814 D47 -1.06797 -0.00022 -0.00670 -0.03809 -0.04478 -1.11275 D48 -0.05916 0.00061 0.03352 0.02655 0.06007 0.00090 D49 3.08540 0.00117 0.04133 0.02604 0.06736 -3.13042 D50 2.02360 0.00051 0.03557 0.02046 0.05603 2.07963 D51 -1.11501 0.00107 0.04337 0.01995 0.06332 -1.05169 D52 -2.15548 0.00103 0.03667 0.02204 0.05871 -2.09677 D53 0.98909 0.00159 0.04447 0.02153 0.06600 1.05509 D54 1.01956 -0.00052 -0.00751 0.00944 0.00193 1.02149 D55 3.11351 -0.00048 -0.00699 0.00889 0.00190 3.11542 D56 -1.08266 -0.00044 -0.00594 0.00736 0.00142 -1.08123 D57 -1.13479 0.00036 0.00120 -0.00183 -0.00063 -1.13542 D58 0.95917 0.00040 0.00172 -0.00238 -0.00066 0.95851 D59 3.04618 0.00044 0.00277 -0.00391 -0.00114 3.04504 D60 3.09125 0.00002 -0.00262 0.00359 0.00096 3.09222 D61 -1.09798 0.00006 -0.00211 0.00304 0.00093 -1.09704 D62 0.98904 0.00010 -0.00105 0.00151 0.00045 0.98949 D63 2.38902 -0.00008 -0.00082 -0.00637 -0.00719 2.38183 D64 -0.79094 0.00002 0.01131 -0.02645 -0.01513 -0.80607 D65 -1.73233 -0.00021 -0.00656 0.00074 -0.00583 -1.73816 D66 1.37090 -0.00011 0.00556 -0.01933 -0.01377 1.35713 D67 0.33109 -0.00026 -0.00289 -0.00509 -0.00799 0.32311 D68 -2.84886 -0.00016 0.00924 -0.02517 -0.01593 -2.86479 D69 -0.00874 -0.00016 -0.00168 -0.00059 -0.00226 -0.01101 D70 -3.13885 -0.00012 -0.00120 0.00019 -0.00101 -3.13986 D71 3.10713 -0.00002 -0.00007 -0.00081 -0.00087 3.10627 D72 -0.02297 0.00003 0.00042 -0.00004 0.00038 -0.02259 D73 2.87846 0.00003 0.00385 -0.00587 -0.00202 2.87644 D74 -0.26438 0.00002 0.00330 -0.00523 -0.00192 -0.26630 D75 -0.27520 -0.00002 0.00334 -0.00670 -0.00335 -0.27855 D76 2.86515 -0.00003 0.00280 -0.00606 -0.00325 2.86190 D77 3.13156 -0.00002 -0.00142 0.00202 0.00061 3.13217 D78 -0.02677 -0.00004 -0.00206 0.00277 0.00071 -0.02606 D79 -0.00881 -0.00001 -0.00088 0.00139 0.00051 -0.00829 D80 3.11606 -0.00003 -0.00152 0.00213 0.00061 3.11667 D81 -3.13462 0.00002 0.00147 -0.00205 -0.00059 -3.13521 D82 -0.00382 0.00007 0.00285 -0.00376 -0.00091 -0.00473 D83 0.00576 0.00001 0.00094 -0.00143 -0.00049 0.00526 D84 3.13656 0.00006 0.00232 -0.00313 -0.00081 3.13574 D85 0.00617 -0.00001 -0.00007 -0.00004 -0.00010 0.00607 D86 3.13895 -0.00001 -0.00006 -0.00008 -0.00014 3.13882 D87 -3.11893 0.00001 0.00058 -0.00078 -0.00020 -3.11913 D88 0.01385 0.00001 0.00059 -0.00082 -0.00023 0.01362 D89 3.13822 0.00002 0.00118 -0.00180 -0.00062 3.13760 D90 -0.00038 0.00002 0.00097 -0.00131 -0.00034 -0.00072 D91 0.00542 0.00001 0.00115 -0.00174 -0.00058 0.00484 D92 -3.13317 0.00002 0.00095 -0.00126 -0.00030 -3.13348 D93 -3.14122 -0.00001 -0.00112 0.00176 0.00064 -3.14057 D94 0.00497 -0.00003 -0.00168 0.00234 0.00065 0.00562 D95 -0.00262 -0.00002 -0.00091 0.00128 0.00036 -0.00226 D96 -3.13963 -0.00004 -0.00148 0.00186 0.00037 -3.13925 D97 -0.00013 0.00000 -0.00005 0.00011 0.00006 -0.00007 D98 -3.13091 -0.00004 -0.00142 0.00180 0.00038 -3.13053 D99 3.13687 0.00002 0.00051 -0.00047 0.00005 3.13692 D100 0.00609 -0.00002 -0.00086 0.00122 0.00036 0.00645 D101 -3.13223 0.00011 0.00261 -0.00047 0.00214 -3.13009 D102 0.01013 0.00028 0.00194 0.00323 0.00516 0.01529 D103 0.00655 -0.00042 -0.00476 0.00002 -0.00474 0.00182 D104 -3.13427 -0.00025 -0.00543 0.00371 -0.00171 -3.13599 D105 -0.01281 0.00062 0.00142 0.00383 0.00525 -0.00756 D106 3.13292 -0.00018 -0.00354 0.00116 -0.00239 3.13053 D107 3.13165 0.00116 0.00894 0.00334 0.01229 -3.13925 D108 -0.00580 0.00037 0.00397 0.00067 0.00465 -0.00116 D109 3.13811 0.00018 0.00219 -0.00049 0.00170 3.13981 D110 -0.00305 0.00017 0.00240 -0.00084 0.00157 -0.00149 D111 -0.00425 0.00002 0.00287 -0.00420 -0.00133 -0.00559 D112 3.13777 0.00000 0.00308 -0.00455 -0.00147 3.13630 D113 3.14036 0.00014 0.00129 0.00060 0.00189 -3.14094 D114 0.00185 -0.00009 -0.00103 0.00051 -0.00052 0.00132 D115 -0.00167 0.00016 0.00108 0.00095 0.00203 0.00036 D116 -3.14018 -0.00008 -0.00124 0.00085 -0.00039 -3.14057 D117 0.00256 -0.00021 -0.00195 -0.00026 -0.00221 0.00035 D118 -3.13668 -0.00038 -0.00297 -0.00123 -0.00419 -3.14087 D119 3.14103 0.00002 0.00039 -0.00015 0.00023 3.14127 D120 0.00180 -0.00014 -0.00062 -0.00112 -0.00175 0.00005 D121 -3.13627 -0.00084 -0.00550 -0.00319 -0.00870 3.13822 D122 0.00125 -0.00005 -0.00061 -0.00056 -0.00117 0.00008 D123 0.00302 -0.00068 -0.00451 -0.00225 -0.00676 -0.00374 D124 3.14054 0.00011 0.00038 0.00039 0.00077 3.14130 Item Value Threshold Converged? Maximum Force 0.002113 0.000002 NO RMS Force 0.000544 0.000001 NO Maximum Displacement 0.378797 0.000006 NO RMS Displacement 0.073586 0.000004 NO Predicted change in Energy=-3.037539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980946 7.954558 6.724428 2 9 0 -1.974201 10.839242 2.771009 3 9 0 2.411398 9.284073 -0.050612 4 8 0 1.103292 8.455166 4.508809 5 7 0 1.109578 11.293733 5.051507 6 7 0 2.158163 11.047368 5.885545 7 7 0 2.645725 12.763713 4.482885 8 7 0 -0.488315 7.369983 6.520451 9 7 0 3.760225 4.127456 12.000538 10 6 0 3.047738 11.951670 5.502574 11 6 0 1.422531 12.315470 4.227320 12 6 0 -0.102062 10.487532 5.109968 13 6 0 -0.043887 9.221929 4.193511 14 6 0 -1.350470 8.363967 4.404850 15 6 0 -1.392781 7.145264 3.459822 16 6 0 -1.469769 7.896959 5.838012 17 6 0 -2.193535 7.231496 8.079175 18 6 0 -0.870283 6.994726 7.800038 19 6 0 2.976486 4.616589 11.291171 20 6 0 0.118695 6.387920 8.708434 21 6 0 -0.129350 6.286072 10.090132 22 6 0 0.800370 5.703802 10.939661 23 6 0 2.011949 5.213642 10.418787 24 6 0 2.275574 5.314546 9.041695 25 6 0 1.335504 5.896197 8.201402 26 6 0 0.088920 9.648284 2.728133 27 6 0 1.203854 9.265748 1.973338 28 6 0 1.318070 9.670785 0.649814 29 6 0 0.359360 10.453495 0.019941 30 6 0 -0.757741 10.841475 0.758356 31 6 0 -0.869804 10.436370 2.081404 32 1 0 4.014541 12.033414 5.980209 33 1 0 0.739502 12.699972 3.484485 34 1 0 0.914288 8.017569 5.362530 35 1 0 -2.207047 9.003985 4.185343 36 1 0 -2.746318 7.008042 8.979078 37 1 0 -1.048306 6.677524 10.510635 38 1 0 0.598173 5.633897 12.002166 39 1 0 3.207544 4.935555 8.637936 40 1 0 1.536079 5.963665 7.139371 41 1 0 1.972663 8.651923 2.422772 42 1 0 0.483429 10.748845 -1.015079 43 1 0 -1.539640 11.451527 0.321903 44 1 0 -0.948934 11.115969 4.836311 45 1 0 -0.219659 10.181257 6.148460 46 1 0 -0.520413 6.508462 3.619334 47 1 0 -2.293199 6.556061 3.646086 48 1 0 -1.406355 7.466117 2.416320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.996445 0.000000 3 F 8.760488 5.441836 0.000000 4 O 4.673390 4.263183 4.815242 0.000000 5 N 5.539056 3.862244 5.636052 2.889987 0.000000 6 N 6.056372 5.178811 6.197685 3.118921 1.362295 7 N 7.733816 5.289406 5.719738 4.576390 2.200890 8 N 2.568374 5.319956 7.433098 2.785235 4.484068 9 N 9.376963 12.771684 13.177262 9.050655 10.328140 10 C 7.335861 5.823986 6.193455 4.122376 2.095902 11 C 6.681595 3.979683 5.335534 3.883696 1.349508 12 C 4.160578 3.016511 5.864928 2.438192 1.456520 13 C 4.078982 2.892288 4.903556 1.415400 2.521708 14 C 2.864701 3.030753 5.903337 2.457655 3.879888 15 C 3.719527 3.802366 5.600842 3.007756 5.099515 16 C 1.752915 4.279952 7.187728 2.949409 4.337014 17 C 1.725739 6.421882 9.566186 5.011381 6.048065 18 C 2.555996 6.425735 8.811541 4.106101 5.473183 19 C 8.215119 11.654350 12.277653 8.015232 9.327540 20 C 3.999802 7.710220 9.506055 4.783281 6.198545 21 C 4.716291 8.815009 10.875573 6.113553 7.211057 22 C 6.093640 10.039814 11.670469 7.001258 8.124856 23 C 6.788955 10.296857 11.239941 6.801541 8.160237 24 C 6.322215 9.375733 9.921978 5.637800 7.282295 25 C 5.005003 8.054627 8.985043 4.498609 6.253501 26 C 5.316310 2.382580 3.639777 2.371347 3.024452 27 C 6.465650 3.634859 2.356877 2.663789 3.687375 28 C 7.637272 4.087030 1.354809 4.051630 4.695991 29 C 7.896359 3.628042 2.362918 4.969577 5.156112 30 C 6.990776 2.351713 3.622619 4.819109 4.703462 31 C 5.672212 1.362922 4.079162 3.702779 3.670768 32 H 8.131898 6.898554 6.819073 4.841927 3.138221 33 H 6.845284 3.366830 5.192351 4.381776 2.137761 34 H 4.126934 4.798040 5.757385 0.977779 3.296683 35 H 2.854325 2.328675 6.273101 3.371079 4.122279 36 H 2.456499 7.335828 10.645076 6.074287 6.975736 37 H 4.438612 8.836231 11.415059 6.619009 7.467792 38 H 6.786021 10.905365 12.723248 8.022786 8.978136 39 H 7.146559 9.804328 9.748556 5.819384 7.595417 40 H 4.953721 7.428049 7.967883 3.648936 5.740270 41 H 6.597636 4.525855 2.590315 2.268495 3.825483 42 H 8.928041 4.514707 2.606303 6.013197 6.123106 43 H 7.436295 2.561612 4.521871 5.787353 5.423321 44 H 4.205779 2.322332 6.207229 3.376205 2.077349 45 H 3.593693 3.862452 6.793813 2.723608 2.051287 46 H 4.217467 4.646376 5.456009 2.686492 5.254217 47 H 3.450360 4.383282 6.575778 3.985854 5.999969 48 H 4.612777 3.438928 4.895504 3.413951 5.284390 6 7 8 9 10 6 N 0.000000 7 N 2.269584 0.000000 8 N 4.574943 6.562484 0.000000 9 N 9.372562 11.504005 7.654764 0.000000 10 C 1.325055 1.364109 5.876359 10.195562 0.000000 11 C 2.213357 1.327568 5.776471 11.529583 2.097599 12 C 2.454293 3.622784 3.443510 10.141388 3.495580 13 C 3.323286 4.456678 3.006970 10.068495 4.327040 14 C 4.658713 5.944192 2.491402 10.087700 5.781076 15 C 5.806871 6.994509 3.199376 10.421346 6.855113 16 C 4.805125 6.516052 1.306399 8.918447 6.079561 17 C 6.189521 8.182735 2.314428 7.775564 7.509318 18 C 5.409313 7.526421 1.387106 6.878011 6.723133 19 C 8.440696 10.622513 6.507364 1.164774 9.344321 20 C 5.817094 8.055549 2.473900 5.404478 7.057771 21 C 6.751385 9.005669 3.747845 4.841288 7.952268 22 C 7.479397 9.743594 4.895537 3.517252 8.581866 23 C 7.389453 9.624976 5.108634 2.595805 8.404940 24 C 6.545252 8.741273 4.268557 3.516833 7.561285 25 C 5.707410 7.918764 2.885128 4.841605 6.847202 26 C 4.025972 4.395714 4.461561 11.398925 4.664516 27 C 4.403435 4.540107 5.208992 11.553433 4.803082 28 C 5.478469 5.101108 6.559047 12.865906 5.634135 29 C 6.163902 5.521091 7.244531 13.968513 6.287382 30 C 5.901945 5.399138 6.732428 13.851957 6.182378 31 C 4.900346 4.852069 5.408641 12.634428 5.417349 32 H 2.104136 2.156148 6.505010 9.940483 1.081446 33 H 3.241726 2.152800 6.255669 12.455358 3.156040 34 H 3.316693 5.128111 1.930659 8.203382 4.477540 35 H 5.110887 6.146013 3.328172 10.975706 6.167391 36 H 7.066826 9.078415 3.357741 7.730595 8.372372 37 H 7.125197 9.328521 4.088356 5.643104 8.347146 38 H 8.315785 10.562496 5.851807 3.502562 9.389319 39 H 6.784624 8.880324 4.906074 3.502223 7.686476 40 H 5.272865 7.384367 2.541449 5.652382 6.389086 41 H 4.214660 4.647998 4.948813 10.742428 4.639967 42 H 7.107212 6.242021 8.315359 14.966177 7.106495 43 H 6.692623 6.045898 7.495751 14.768923 6.937833 44 H 3.280190 3.970080 4.132905 11.060815 4.137110 45 H 2.544270 4.201624 2.848475 9.313151 3.771924 46 H 5.736911 7.063873 3.026505 9.707607 6.775456 47 H 6.708326 7.976724 3.490279 10.599006 7.815673 48 H 6.129166 6.982447 4.206653 11.388478 7.034493 11 12 13 14 15 11 C 0.000000 12 C 2.538663 0.000000 13 C 3.423670 1.563659 0.000000 14 C 4.830676 2.562273 1.577315 0.000000 15 C 5.936839 3.944577 2.582702 1.542759 0.000000 16 C 5.521138 3.018565 2.548150 1.512046 2.495348 17 C 7.332088 4.877726 4.866333 3.936231 4.689037 18 C 6.806734 4.475079 4.318612 3.692249 4.374145 19 C 10.563405 9.063812 8.983796 8.954708 9.317441 20 C 7.544284 5.459350 5.333158 4.958230 5.514169 21 C 8.551873 6.515753 6.587617 6.175047 6.804078 22 C 9.442285 7.594983 7.655098 7.376066 7.926898 23 C 9.440213 7.776021 7.684197 7.576136 7.984393 24 C 8.539252 6.918917 6.644730 6.629291 6.925725 25 C 7.550362 5.718734 5.387616 5.264804 5.611265 26 C 3.337658 2.532578 1.531909 2.555913 2.999319 27 C 3.798560 3.610627 2.547144 3.640059 3.667233 28 C 4.450148 4.751508 3.822851 4.788442 4.650066 29 C 4.722216 5.111013 4.370132 5.149473 5.084012 30 C 4.354303 4.414943 3.864299 4.448178 4.622031 31 C 3.659340 3.124780 2.572548 3.150285 3.606234 32 H 3.141766 4.482577 5.250484 6.688045 7.712684 33 H 1.079895 2.871466 3.634996 4.900612 5.949959 34 H 4.474256 2.682810 1.932663 2.483198 3.115089 35 H 4.913403 2.736203 2.174127 1.091573 2.155053 36 H 8.253926 5.836861 5.925039 4.970964 5.684459 37 H 8.796108 6.676730 6.883960 6.341609 7.074701 38 H 10.284513 8.458752 8.617500 8.304800 8.900548 39 H 8.780829 7.363729 6.978376 7.102712 7.270397 40 H 6.988445 5.221815 4.668048 4.644483 4.849070 41 H 4.120753 3.859399 2.743518 3.880046 3.830366 42 H 5.551484 6.158514 5.453342 6.198908 6.044063 43 H 4.977262 5.091315 4.711447 5.122428 5.330291 44 H 2.726448 1.089501 2.195379 2.814411 4.225899 45 H 3.307935 1.089081 2.184727 2.760698 4.221640 46 H 6.153537 4.269660 2.814188 2.179203 1.091781 47 H 6.878609 4.732916 3.530712 2.175542 1.092065 48 H 5.899029 4.252749 2.845629 2.182546 1.091800 16 17 18 19 20 16 C 0.000000 17 C 2.447344 0.000000 18 C 2.241195 1.372943 0.000000 19 C 7.763179 6.624483 5.713245 0.000000 20 C 3.611058 2.540472 1.473592 4.239706 0.000000 21 C 4.740485 3.032924 2.509123 3.725035 1.407476 22 C 5.999191 4.413581 3.783490 2.457859 2.431270 23 C 6.348704 5.218391 4.282214 1.431034 2.808673 24 C 5.564174 4.957225 3.776391 2.457348 2.432143 25 C 4.178304 3.775193 2.496669 3.725169 1.406946 26 C 3.894611 6.299533 5.803935 10.343191 6.811377 27 C 4.894645 7.277478 6.588628 10.563092 7.404119 28 C 6.151090 8.571868 7.942033 11.896795 8.783909 29 C 6.612983 9.047089 8.602617 12.959917 9.595662 30 C 5.914394 8.287813 8.024676 12.791944 9.154563 31 C 4.573912 6.927968 6.674406 11.553510 7.828449 32 H 6.870818 8.124302 7.249942 9.181131 7.381899 33 H 5.786959 7.721276 7.332478 11.458163 8.216875 34 H 2.434000 4.201980 3.189412 7.139195 3.805758 35 H 2.121415 4.278297 4.346272 9.829092 5.719373 36 H 3.505146 1.079502 2.215811 6.619313 2.943824 37 H 4.847479 2.744163 2.734893 4.588642 2.166493 38 H 6.884375 5.073047 4.654685 2.682686 3.412788 39 H 6.203769 5.895355 4.644452 2.682309 3.413989 40 H 3.803456 4.049771 2.700027 4.596393 2.156600 41 H 4.907562 7.167266 6.304255 9.794900 6.933429 42 H 7.675486 10.111545 9.676375 13.973678 10.662898 43 H 6.562568 8.855028 8.731187 13.690749 9.936000 44 H 3.411260 5.210981 5.076860 9.965745 6.203839 45 H 2.622435 4.040413 3.647602 8.223645 4.588829 46 H 2.784193 4.817914 4.223405 8.640866 5.130490 47 H 2.698256 4.485357 4.412759 9.485697 5.610069 48 H 3.449293 5.722117 5.430839 10.300101 6.563458 21 22 23 24 25 21 C 0.000000 22 C 1.387487 0.000000 23 C 2.417288 1.406943 0.000000 24 C 2.797632 2.435163 1.405724 0.000000 25 C 2.421797 2.796685 2.416661 1.388575 0.000000 26 C 8.096365 9.137521 9.083514 7.963906 6.751948 27 C 8.748614 9.656356 9.402031 8.168370 7.082372 28 C 10.132666 11.040196 10.760131 9.503542 8.442411 29 C 10.909400 11.916139 11.761084 10.558065 9.415845 30 C 10.403298 11.510098 11.518142 10.409690 9.178038 31 C 9.050578 10.181130 10.251504 9.196311 7.932902 32 H 8.191169 8.659737 8.379776 7.585506 7.055238 33 H 9.248112 10.223979 10.283423 9.369451 8.300354 34 H 5.141739 6.039113 5.884947 4.764000 3.568871 35 H 6.824251 8.096702 8.427481 7.569016 6.191668 36 H 2.933292 4.257221 5.285237 5.300118 4.301425 37 H 1.083760 2.133026 3.393603 3.881194 3.409630 38 H 2.147207 1.083830 2.163901 3.417608 3.880498 39 H 3.881705 3.417986 2.162916 1.084078 2.148936 40 H 3.403614 3.879562 3.397580 2.141739 1.082909 41 H 8.294824 9.088624 8.703997 7.418894 6.433705 42 H 11.984054 12.979550 12.794847 11.570743 10.450730 43 H 11.139530 12.298324 12.388384 11.324892 10.060550 44 H 7.183471 8.342811 8.646867 7.857430 6.617289 45 H 5.542327 6.636540 6.920474 6.187235 4.999484 46 H 6.486418 7.481921 7.370344 6.216509 4.981431 47 H 6.803004 7.968234 8.136698 7.178276 5.861213 48 H 7.868331 8.979016 8.988766 7.879179 6.591633 26 27 28 29 30 26 C 0.000000 27 C 1.399689 0.000000 28 C 2.414690 1.388818 0.000000 29 C 2.838276 2.437145 1.388705 0.000000 30 C 2.453683 2.794092 2.385642 1.394167 0.000000 31 C 1.399461 2.383714 2.724401 2.400160 1.388209 32 H 5.628086 5.622718 6.423869 7.168075 7.173781 33 H 3.210627 3.780619 4.188804 4.146593 3.623192 34 H 3.206323 3.623316 5.010575 5.897876 5.654073 35 H 2.794646 4.073786 5.036968 5.102754 4.149831 36 H 7.354166 8.353531 9.642930 10.088732 9.286006 37 H 8.407498 9.200900 10.573322 11.238067 10.608009 38 H 10.118415 10.683379 12.070237 12.917402 12.465177 39 H 8.176882 8.196476 9.476425 10.622131 10.615609 40 H 5.927032 6.140198 7.476940 8.498796 8.352963 41 H 2.152781 1.081591 2.147080 3.409106 3.875503 42 H 3.921544 3.413096 2.151907 1.083462 2.166600 43 H 3.419625 3.877064 3.383057 2.166437 1.083522 44 H 2.770497 4.031678 4.975402 5.034673 4.091652 45 H 3.475330 4.505129 5.732391 6.161828 5.456981 46 H 3.320241 3.644862 4.711513 5.412293 5.197742 47 H 4.009858 4.729679 5.632088 5.947688 5.390861 48 H 2.663631 3.201265 3.924742 4.217204 3.816096 31 32 33 34 35 31 C 0.000000 32 H 6.450431 0.000000 33 H 3.111655 4.171189 0.000000 34 H 4.449648 5.110784 5.048019 0.000000 35 H 2.875154 7.148926 4.778459 3.478724 0.000000 36 H 7.927966 8.941857 8.645204 5.243911 5.220584 37 H 9.231074 8.651169 9.425121 5.670139 6.838451 38 H 11.119362 9.428115 11.067984 7.061628 8.962671 39 H 9.480077 7.621967 9.640304 5.048378 8.105276 40 H 7.167733 6.657950 7.705229 2.786092 5.655158 41 H 3.373484 5.315930 4.362868 3.188218 4.549789 42 H 3.393683 7.940587 4.911064 6.951216 6.109631 43 H 2.138941 7.950091 4.093291 6.574325 4.621912 44 H 2.838597 5.175547 2.680917 3.653571 2.543047 45 H 4.126587 4.624635 3.789548 2.566138 3.031420 46 H 4.232701 7.527592 6.319838 2.715604 3.064757 47 H 4.419398 8.673933 6.853541 3.920479 2.508097 48 H 3.036851 7.933955 5.756641 3.790731 2.477012 36 37 38 39 40 36 H 0.000000 37 H 2.310445 0.000000 38 H 4.713062 2.454529 0.000000 39 H 6.313482 4.965250 4.314457 0.000000 40 H 4.776417 4.307442 4.963384 2.469110 0.000000 41 H 8.243559 8.856524 10.137183 7.346060 5.446434 42 H 11.149352 12.319251 13.986583 11.592922 9.513205 43 H 9.805473 11.262449 13.222844 11.582317 9.276559 44 H 6.104766 7.204694 9.154022 8.362187 6.166491 45 H 4.946281 5.656091 7.457426 6.742448 4.674676 46 H 5.825040 6.913558 8.502233 6.446555 4.112983 47 H 5.371257 6.977574 8.890134 7.602814 5.217024 48 H 6.713801 8.140517 9.963112 8.148639 5.763896 41 42 43 44 45 41 H 0.000000 42 H 4.293450 0.000000 43 H 4.958599 2.524696 0.000000 44 H 4.520223 6.035330 4.565240 0.000000 45 H 4.585399 7.220303 6.107758 1.768407 0.000000 46 H 3.498801 6.361315 6.028745 4.784744 4.469491 47 H 4.907821 6.856789 5.965201 4.900657 4.868622 48 H 3.581053 5.110977 4.504203 4.403068 4.765407 46 47 48 46 H 0.000000 47 H 1.773626 0.000000 48 H 1.774609 1.768337 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2259033 0.0709282 0.0646320 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.7471260938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.052839 -0.002744 0.006361 Rot= 0.999999 0.000076 -0.000794 0.001253 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= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3718. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3181 1676. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3718. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3717 3555. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44432641 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000280621 0.000734269 -0.000244732 2 9 -0.000579736 -0.000003822 0.000411340 3 9 -0.000948793 0.000332667 0.000440810 4 8 -0.001160920 0.000862295 -0.000628477 5 7 -0.000311879 -0.001171805 0.000982552 6 7 -0.000030277 -0.000580419 0.000165139 7 7 -0.000868429 -0.000378203 -0.000310171 8 7 0.000060779 0.000724732 0.000397244 9 7 -0.000586460 0.000516036 -0.000555084 10 6 -0.001254969 0.000325507 -0.000652883 11 6 0.001570710 0.001024014 0.000582804 12 6 0.001043187 -0.000269874 -0.000457226 13 6 0.000537946 0.000189788 0.000053339 14 6 0.000772434 0.000250585 0.000112146 15 6 0.000054497 0.000001137 0.000394113 16 6 -0.000177716 -0.000600584 -0.000208876 17 6 0.000058762 -0.000072378 -0.000375844 18 6 0.000409001 -0.000025353 -0.000344476 19 6 0.000933075 -0.000919232 0.000956571 20 6 0.000292546 -0.000030096 0.000064621 21 6 0.000495786 -0.000202830 -0.000734533 22 6 0.000427927 -0.000054151 -0.000879052 23 6 0.000067525 0.000101515 0.000114941 24 6 -0.000862195 0.000258087 0.000643467 25 6 -0.000659880 0.000130430 0.000191144 26 6 -0.000197792 -0.000014249 -0.000463224 27 6 -0.000176945 -0.000083470 0.000033474 28 6 0.000987538 -0.000265872 -0.000641065 29 6 0.000166273 -0.000158757 0.000065703 30 6 0.000126638 -0.000162848 0.000238613 31 6 0.000380825 -0.000048292 -0.000085448 32 1 0.000100968 0.000015042 0.000005552 33 1 0.000017930 0.000236626 -0.000433391 34 1 0.000558836 -0.001114270 0.000847983 35 1 -0.000449241 0.000568194 -0.000331343 36 1 -0.000054412 -0.000096582 0.000193784 37 1 -0.000379094 0.000254046 0.000031288 38 1 0.000214329 -0.000126216 0.000294374 39 1 0.000231938 -0.000088568 0.000149536 40 1 -0.000123016 0.000261696 -0.000339441 41 1 0.000085442 0.000127796 0.000106631 42 1 0.000145865 0.000008059 -0.000179935 43 1 -0.000288686 0.000160349 -0.000028014 44 1 -0.000249628 0.000405022 -0.000367763 45 1 -0.000046360 -0.000406146 0.000791988 46 1 0.000352986 -0.000161123 0.000012962 47 1 -0.000436318 -0.000464029 0.000161334 48 1 0.000029627 0.000011273 -0.000182474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570710 RMS 0.000484270 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 0.001787467 RMS 0.000368111 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.73D-04 DEPred=-3.04D-04 R= 5.69D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 4.2426D-01 6.2987D-01 Trust test= 5.69D-01 RLast= 2.10D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00218 0.00231 0.00360 0.00562 0.00656 Eigenvalues --- 0.00971 0.01107 0.01162 0.01331 0.01474 Eigenvalues --- 0.01599 0.01624 0.01677 0.01738 0.01752 Eigenvalues --- 0.01926 0.02021 0.02024 0.02085 0.02093 Eigenvalues --- 0.02117 0.02126 0.02129 0.02130 0.02160 Eigenvalues --- 0.02160 0.02167 0.02175 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02227 0.02290 0.02404 Eigenvalues --- 0.02458 0.02489 0.02731 0.04157 0.04386 Eigenvalues --- 0.04712 0.05347 0.05410 0.05495 0.05574 Eigenvalues --- 0.05859 0.06712 0.07488 0.09644 0.12687 Eigenvalues --- 0.15668 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16022 0.16309 0.16953 Eigenvalues --- 0.17685 0.18195 0.20044 0.21771 0.22054 Eigenvalues --- 0.22386 0.22693 0.23119 0.23524 0.23719 Eigenvalues --- 0.23743 0.24294 0.24610 0.24945 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25243 Eigenvalues --- 0.25822 0.26445 0.27386 0.28255 0.28825 Eigenvalues --- 0.29204 0.30337 0.32147 0.34024 0.34350 Eigenvalues --- 0.34436 0.34498 0.34617 0.34795 0.35144 Eigenvalues --- 0.35351 0.35366 0.35388 0.35443 0.35456 Eigenvalues --- 0.35494 0.35678 0.35761 0.35868 0.35937 Eigenvalues --- 0.36278 0.38026 0.40694 0.41159 0.41875 Eigenvalues --- 0.42369 0.42647 0.43265 0.44761 0.45174 Eigenvalues --- 0.45964 0.46077 0.46105 0.46411 0.46529 Eigenvalues --- 0.47236 0.47519 0.47744 0.48727 0.50399 Eigenvalues --- 0.51429 0.52481 0.52679 0.54629 0.58626 Eigenvalues --- 0.61630 0.63491 1.25636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-7.00073961D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48669 0.22264 0.23873 0.05195 Iteration 1 RMS(Cart)= 0.05960514 RMS(Int)= 0.00036697 Iteration 2 RMS(Cart)= 0.00099976 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31253 -0.00009 0.00222 -0.00346 -0.00125 3.31128 R2 3.26117 0.00034 0.00069 -0.00040 0.00029 3.26146 R3 2.57555 0.00068 0.00096 -0.00083 0.00013 2.57568 R4 2.56022 -0.00109 -0.00260 0.00288 0.00028 2.56050 R5 2.67472 -0.00030 -0.00201 0.00259 0.00058 2.67530 R6 1.84773 0.00113 -0.00058 0.00190 0.00132 1.84906 R7 2.57436 -0.00054 0.00053 -0.00135 -0.00082 2.57355 R8 2.55020 0.00095 0.00126 -0.00091 0.00035 2.55055 R9 2.75242 -0.00096 -0.00249 0.00245 -0.00004 2.75238 R10 2.50399 -0.00002 -0.00033 0.00045 0.00012 2.50411 R11 2.57779 -0.00037 -0.00011 -0.00022 -0.00032 2.57747 R12 2.50874 -0.00160 -0.00155 0.00086 -0.00069 2.50805 R13 2.46874 -0.00037 -0.00114 0.00139 0.00025 2.46899 R14 2.62125 -0.00072 -0.00036 -0.00016 -0.00052 2.62073 R15 2.20110 -0.00095 -0.00038 0.00020 -0.00018 2.20092 R16 2.04364 0.00009 0.00023 -0.00026 -0.00003 2.04361 R17 2.04071 0.00037 0.00048 -0.00021 0.00027 2.04098 R18 2.95489 -0.00046 -0.00004 -0.00066 -0.00070 2.95419 R19 2.05886 0.00052 0.00060 -0.00004 0.00057 2.05943 R20 2.05807 0.00087 0.00074 -0.00004 0.00071 2.05877 R21 2.98069 -0.00092 -0.00155 0.00105 -0.00050 2.98019 R22 2.89489 0.00004 0.00045 -0.00058 -0.00013 2.89476 R23 2.91539 0.00025 0.00004 0.00039 0.00043 2.91582 R24 2.85735 -0.00085 -0.00096 0.00020 -0.00076 2.85659 R25 2.06277 0.00075 0.00084 -0.00048 0.00036 2.06313 R26 2.06317 0.00038 0.00025 0.00013 0.00038 2.06355 R27 2.06370 0.00064 0.00062 -0.00003 0.00060 2.06430 R28 2.06320 0.00018 0.00052 -0.00048 0.00005 2.06325 R29 2.59449 0.00026 0.00016 0.00001 0.00018 2.59467 R30 2.03996 0.00021 0.00028 -0.00014 0.00014 2.04010 R31 2.78469 -0.00005 -0.00006 0.00008 0.00003 2.78471 R32 2.70426 0.00065 0.00047 0.00008 0.00054 2.70481 R33 2.65974 -0.00055 -0.00038 -0.00002 -0.00040 2.65935 R34 2.65874 -0.00080 -0.00036 -0.00033 -0.00068 2.65806 R35 2.62197 0.00040 -0.00006 0.00051 0.00045 2.62242 R36 2.04801 0.00043 0.00054 -0.00022 0.00032 2.04833 R37 2.65874 -0.00059 -0.00018 -0.00038 -0.00056 2.65817 R38 2.04814 0.00026 0.00040 -0.00025 0.00015 2.04830 R39 2.65643 -0.00039 -0.00029 0.00000 -0.00029 2.65615 R40 2.62403 0.00045 0.00000 0.00048 0.00048 2.62450 R41 2.04861 0.00017 0.00037 -0.00032 0.00005 2.04866 R42 2.04640 0.00033 0.00027 0.00003 0.00029 2.04669 R43 2.64503 -0.00004 0.00011 -0.00024 -0.00012 2.64490 R44 2.64460 -0.00021 -0.00040 0.00058 0.00017 2.64477 R45 2.62449 0.00014 0.00047 -0.00060 -0.00012 2.62436 R46 2.04391 0.00003 0.00003 0.00006 0.00008 2.04400 R47 2.62427 -0.00007 0.00044 -0.00075 -0.00031 2.62397 R48 2.63459 0.00036 -0.00007 0.00047 0.00040 2.63499 R49 2.04745 0.00019 0.00031 -0.00019 0.00011 2.04756 R50 2.62333 -0.00005 -0.00008 0.00009 0.00001 2.62334 R51 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-0.00044 0.00048 0.00004 -3.14053 D117 0.00035 0.00001 0.00015 -0.00084 -0.00069 -0.00034 D118 -3.14087 0.00003 0.00067 -0.00184 -0.00117 3.14115 D119 3.14127 0.00001 0.00009 0.00015 0.00024 3.14150 D120 0.00005 0.00003 0.00061 -0.00085 -0.00024 -0.00019 D121 3.13822 0.00010 0.00173 -0.00376 -0.00203 3.13619 D122 0.00008 -0.00002 0.00029 -0.00107 -0.00079 -0.00071 D123 -0.00374 0.00008 0.00123 -0.00278 -0.00156 -0.00530 D124 3.14130 -0.00004 -0.00022 -0.00010 -0.00032 3.14098 Item Value Threshold Converged? Maximum Force 0.001787 0.000002 NO RMS Force 0.000368 0.000001 NO Maximum Displacement 0.222517 0.000006 NO RMS Displacement 0.059796 0.000004 NO Predicted change in Energy=-1.157047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982427 7.939645 6.685727 2 9 0 -1.971717 10.867131 2.819578 3 9 0 2.347369 9.343399 -0.119830 4 8 0 1.116580 8.413956 4.440299 5 7 0 1.137248 11.225465 5.079732 6 7 0 2.186945 10.942183 5.899827 7 7 0 2.678097 12.708313 4.558510 8 7 0 -0.485278 7.366625 6.504503 9 7 0 3.756763 4.223956 12.047150 10 6 0 3.078174 11.856762 5.545993 11 6 0 1.451898 12.275698 4.292533 12 6 0 -0.080394 10.427032 5.114857 13 6 0 -0.035555 9.188262 4.162327 14 6 0 -1.339316 8.325884 4.371137 15 6 0 -1.368483 7.095287 3.440772 16 6 0 -1.467037 7.875077 5.808331 17 6 0 -2.199804 7.233786 8.052462 18 6 0 -0.872637 7.004062 7.785830 19 6 0 2.969110 4.694775 11.329927 20 6 0 0.114782 6.415312 8.707724 21 6 0 -0.141060 6.327765 10.088766 22 6 0 0.787508 5.762170 10.951115 23 6 0 2.005739 5.274638 10.444287 24 6 0 2.276954 5.361710 9.067881 25 6 0 1.338099 5.926693 8.214542 26 6 0 0.075805 9.653337 2.707048 27 6 0 1.174103 9.281222 1.923328 28 6 0 1.270066 9.721606 0.609750 29 6 0 0.309189 10.530600 0.017892 30 6 0 -0.790928 10.909847 0.786140 31 6 0 -0.884903 10.469754 2.099389 32 1 0 4.047457 11.915664 6.021927 33 1 0 0.768226 12.691432 3.567109 34 1 0 0.939317 7.943637 5.279823 35 1 0 -2.197391 8.959611 4.138672 36 1 0 -2.757384 7.016872 8.951091 37 1 0 -1.065620 6.717753 10.498651 38 1 0 0.579370 5.703200 12.013219 39 1 0 3.214499 4.985105 8.674864 40 1 0 1.545058 5.984001 7.152982 41 1 0 1.944214 8.647957 2.342662 42 1 0 0.418891 10.853192 -1.010660 43 1 0 -1.573325 11.540296 0.380299 44 1 0 -0.922337 11.071166 4.862095 45 1 0 -0.198103 10.089929 6.144138 46 1 0 -0.490969 6.467879 3.610336 47 1 0 -2.264378 6.500185 3.631883 48 1 0 -1.381777 7.403178 2.393343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.953667 0.000000 3 F 8.757446 5.442093 0.000000 4 O 4.697741 4.264080 4.813884 0.000000 5 N 5.508861 3.860358 5.660566 2.883381 0.000000 6 N 6.029534 5.175716 6.230419 3.109314 1.361863 7 N 7.701089 5.294772 5.772252 4.570975 2.201074 8 N 2.568452 5.295443 7.470831 2.814923 4.421902 9 N 9.379120 12.731667 13.275183 9.076941 10.218998 10 C 7.305729 5.823583 6.241204 4.113797 2.093593 11 C 6.647704 3.984320 5.373006 3.879088 1.349695 12 C 4.132375 3.006510 5.871136 2.437262 1.456496 13 C 4.075616 2.893147 4.902985 1.415709 2.523350 14 C 2.864668 3.043879 5.898793 2.458447 3.878537 15 C 3.721222 3.869959 5.615999 2.985545 5.101299 16 C 1.752256 4.259076 7.200608 2.972705 4.305607 17 C 1.725891 6.374660 9.587158 5.043701 5.992207 18 C 2.556708 6.387091 8.851011 4.139730 5.402116 19 C 8.216968 11.616186 12.373083 8.045567 9.223371 20 C 4.000596 7.670883 9.564719 4.817582 6.111084 21 C 4.717224 8.763461 10.931687 6.151344 7.121234 22 C 6.094862 9.989786 11.739854 7.037825 8.027643 23 C 6.790496 10.258281 11.325728 6.833286 8.058851 24 C 6.323092 9.348912 10.013633 5.663673 7.182471 25 C 5.005616 8.029224 9.063899 4.525534 6.159900 26 C 5.302774 2.382919 3.639684 2.371379 3.037742 27 C 6.461966 3.635183 2.356887 2.662818 3.707334 28 C 7.627357 4.087141 1.354957 4.050507 4.718047 29 C 7.874503 3.628392 2.362750 4.968877 5.175977 30 C 6.959159 2.351799 3.622630 4.818810 4.717246 31 C 5.642300 1.362991 4.079361 3.702985 3.680032 32 H 8.103618 6.898182 6.872265 4.832550 3.135829 33 H 6.809747 3.375525 5.224609 4.379568 2.138519 34 H 4.166132 4.803514 5.753103 0.978480 3.293875 35 H 2.853787 2.330144 6.239950 3.372110 4.139989 36 H 2.456426 7.282666 10.665498 6.107920 6.918659 37 H 4.439095 8.775336 11.458388 6.659034 7.384903 38 H 6.787507 10.848837 12.790142 8.061384 8.881435 39 H 7.147578 9.786697 9.853593 5.838650 7.495468 40 H 4.953886 7.415595 8.051276 3.667005 5.651338 41 H 6.605733 4.526223 2.590375 2.267116 3.845295 42 H 8.904611 4.515077 2.606162 6.012453 6.143899 43 H 7.396531 2.561630 4.521982 5.787330 5.434243 44 H 4.168457 2.305364 6.204493 3.375775 2.076791 45 H 3.559424 3.847396 6.802502 2.727699 2.050748 46 H 4.222735 4.708644 5.498992 2.657116 5.238782 47 H 3.451609 4.451484 6.589948 3.968240 5.999633 48 H 4.612422 3.539586 4.897655 3.384301 5.307735 6 7 8 9 10 6 N 0.000000 7 N 2.271471 0.000000 8 N 4.504556 6.505956 0.000000 9 N 9.240589 11.367830 7.654555 0.000000 10 C 1.325120 1.363937 5.811907 10.049141 0.000000 11 C 2.214035 1.327201 5.722278 11.413897 2.095577 12 C 2.454054 3.622574 3.385430 10.062733 3.493788 13 C 3.321844 4.462245 3.001066 10.059644 4.327901 14 C 4.649347 5.948142 2.490143 10.085486 5.775950 15 C 5.786763 7.009295 3.200019 10.420289 6.846631 16 C 4.771487 6.488787 1.306533 8.918612 6.048270 17 C 6.134298 8.122319 2.313746 7.778001 7.450593 18 C 5.331683 7.453978 1.386830 6.878894 6.646388 19 C 8.314317 10.495407 6.508171 1.164679 9.206510 20 C 5.715829 7.961685 2.473713 5.405352 6.956120 21 C 6.652795 8.901842 3.747621 4.842965 7.846660 22 C 7.369292 9.627493 4.895571 3.519073 8.462064 23 C 7.266775 9.505471 5.109156 2.595995 8.274525 24 C 6.417659 8.629480 4.268550 3.515731 7.431779 25 C 5.588701 7.820009 2.884847 4.841294 6.731622 26 C 4.038796 4.419583 4.468169 11.413375 4.682832 27 C 4.426871 4.577241 5.235111 11.607663 4.835556 28 C 5.505941 5.147395 6.585991 12.931432 5.674032 29 C 6.188096 5.565193 7.260719 14.012943 6.323440 30 C 5.917649 5.431334 6.734056 13.863368 6.206674 31 C 4.909457 4.873745 5.403160 12.629846 5.432205 32 H 2.103349 2.155233 6.439901 9.774978 1.081430 33 H 3.242563 2.151922 6.209117 12.350733 3.154127 34 H 3.306396 5.123064 1.965262 8.220142 4.467449 35 H 5.123931 6.164367 3.326573 10.973714 6.181070 36 H 7.011752 9.012865 3.357169 7.734344 8.311015 37 H 7.040893 9.229708 4.087915 5.645552 8.252834 38 H 8.210042 10.442650 5.852043 3.505017 9.270132 39 H 6.651577 8.768126 4.906165 3.499387 7.551694 40 H 5.154220 7.295987 2.540559 5.651750 6.278708 41 H 4.239790 4.683488 4.986498 10.818235 4.673716 42 H 7.133637 6.289765 8.333748 15.019806 7.146233 43 H 6.705413 6.074233 7.490611 14.766654 6.958520 44 H 3.280420 3.966804 4.075801 10.972843 4.133880 45 H 2.544500 4.200319 2.762013 9.213911 3.770075 46 H 5.694944 7.062934 3.030508 9.708669 6.747267 47 H 6.684998 7.989215 3.488246 10.594908 7.803820 48 H 6.128276 7.022463 4.207931 11.388944 7.047324 11 12 13 14 15 11 C 0.000000 12 C 2.538051 0.000000 13 C 3.429538 1.563289 0.000000 14 C 4.837157 2.559849 1.577051 0.000000 15 C 5.959590 3.944903 2.584160 1.542984 0.000000 16 C 5.493932 2.985993 2.546158 1.511644 2.494619 17 C 7.272748 4.828896 4.861800 3.935133 4.688066 18 C 6.737710 4.413442 4.312912 3.691224 4.374210 19 C 10.454531 8.988065 8.977411 8.953895 9.317506 20 C 7.458279 5.388941 5.326583 4.956882 5.513912 21 C 8.456462 6.445730 6.581509 6.174106 6.803785 22 C 9.338317 7.521707 7.648736 7.375101 7.926585 23 C 9.336255 7.700775 7.677653 7.575134 7.984319 24 C 8.443216 6.844046 6.637368 6.627454 6.925233 25 C 7.463576 5.645637 5.380074 5.262740 5.610711 26 C 3.359192 2.533880 1.531840 2.556148 3.027861 27 C 3.828471 3.615591 2.546572 3.636167 3.680447 28 C 4.485458 4.755771 3.822291 4.785911 4.676984 29 C 4.756438 5.112881 4.370019 5.150639 5.131478 30 C 4.380709 4.413135 3.864335 4.453065 4.683109 31 C 3.678580 3.121235 2.572805 3.156502 3.663357 32 H 3.139642 4.480843 5.250506 6.680490 7.696155 33 H 1.080038 2.871096 3.643151 4.913879 5.991522 34 H 4.472609 2.689660 1.936043 2.482739 3.070464 35 H 4.933298 2.754622 2.174024 1.091761 2.156353 36 H 8.189962 5.788968 5.920772 4.969951 5.683204 37 H 8.703135 6.611706 6.878477 6.340933 7.074455 38 H 10.176838 8.386731 8.611637 8.304291 8.900499 39 H 8.687021 7.290030 6.970823 7.100712 7.269960 40 H 6.912040 5.151365 4.659360 4.641411 4.848111 41 H 4.147876 3.866421 2.742735 3.872984 3.819763 42 H 5.586992 6.160589 5.453285 6.200186 6.093587 43 H 4.999837 5.087656 4.711745 5.129716 5.400607 44 H 2.722552 1.089801 2.195765 2.819838 4.245801 45 H 3.305834 1.089456 2.183346 2.749137 4.200698 46 H 6.162052 4.255237 2.812931 2.179609 1.091981 47 H 6.899545 4.731715 3.531966 2.176101 1.092382 48 H 5.947948 4.271291 2.850990 2.182856 1.091825 16 17 18 19 20 16 C 0.000000 17 C 2.446288 0.000000 18 C 2.241089 1.373040 0.000000 19 C 7.764131 6.626162 5.714232 0.000000 20 C 3.611031 2.540980 1.473606 4.240681 0.000000 21 C 4.740730 3.034112 2.509203 3.725626 1.407266 22 C 5.999631 4.414960 3.783835 2.458092 2.431451 23 C 6.349373 5.219739 4.282914 1.431322 2.809360 24 C 5.564094 4.957530 3.776360 2.457790 2.432031 25 C 4.177899 3.775118 2.496371 3.726049 1.406584 26 C 3.893652 6.293336 5.806223 10.359179 6.818684 27 C 4.903683 7.289823 6.613889 10.617986 7.440674 28 C 6.158461 8.580396 7.966953 11.961520 8.822893 29 C 6.613317 9.039819 8.612435 13.003621 9.616994 30 C 5.906721 8.264247 8.016077 12.803766 9.152740 31 C 4.563713 6.902139 6.659338 11.550178 7.817158 32 H 6.839708 8.066680 7.172344 9.026568 7.275528 33 H 5.763398 7.662473 7.268853 11.360095 8.138956 34 H 2.464662 4.247999 3.232035 7.160930 3.842674 35 H 2.120705 4.277409 4.345216 9.828311 5.718028 36 H 3.504062 1.079575 2.215913 6.621459 2.944561 37 H 4.847643 2.745270 2.734706 4.589390 2.166158 38 H 6.885162 5.074849 4.655253 2.682287 3.413098 39 H 6.203687 5.895645 4.644486 2.682138 3.413915 40 H 3.802232 4.049076 2.699309 4.597488 2.156140 41 H 4.923905 7.195455 6.345480 9.871625 6.988959 42 H 7.676232 10.104348 9.688245 14.025683 10.688043 43 H 6.550470 8.820464 8.712650 13.689018 9.922761 44 H 3.377432 5.151296 5.009195 9.881021 6.127109 45 H 2.574592 3.975683 3.559877 8.125965 4.491401 46 H 2.786413 4.820707 4.227045 8.643386 5.133524 47 H 2.694997 4.481502 4.409774 9.482024 5.606405 48 H 3.448493 5.720445 5.431154 10.301854 6.564068 21 22 23 24 25 21 C 0.000000 22 C 1.387725 0.000000 23 C 2.417482 1.406644 0.000000 24 C 2.796830 2.434212 1.405572 0.000000 25 C 2.421051 2.796256 2.417164 1.388827 0.000000 26 C 8.099150 9.143978 9.097391 7.982688 6.768586 27 C 8.782195 9.697119 9.452570 8.223350 7.131559 28 C 10.166670 11.083944 10.818265 9.568829 8.499344 29 C 10.921953 11.937423 11.798861 10.606216 9.457256 30 C 10.390219 11.502901 11.526349 10.429811 9.194875 31 C 9.029924 10.164219 10.246090 9.200507 7.935757 32 H 8.081304 8.531685 8.235843 7.440889 6.929355 33 H 9.157242 10.126134 10.189988 9.287604 8.227095 34 H 5.186925 6.078272 5.910372 4.775458 3.583248 35 H 6.823396 8.095840 8.426512 7.567150 6.189588 36 H 2.935017 4.259182 5.286998 5.300732 4.301624 37 H 1.083931 2.133529 3.393933 3.880561 3.408929 38 H 2.147700 1.083911 2.163271 3.416639 3.880150 39 H 3.880932 3.416933 2.162357 1.084106 2.149270 40 H 3.402940 3.879292 3.398251 2.142372 1.083064 41 H 8.350676 9.152660 8.776070 7.492577 6.500125 42 H 11.999596 13.005323 12.839555 11.626941 10.498557 43 H 11.111985 12.276091 12.383539 11.334622 10.067983 44 H 7.101292 8.257431 8.563542 7.779588 6.543247 45 H 5.451350 6.542778 6.821673 6.085247 4.896837 46 H 6.489386 7.484621 7.372941 6.218505 4.983682 47 H 6.799232 7.964284 8.132940 7.174252 5.857260 48 H 7.868636 8.979653 8.990198 7.880569 6.592731 26 27 28 29 30 26 C 0.000000 27 C 1.399623 0.000000 28 C 2.414452 1.388753 0.000000 29 C 2.838242 2.437152 1.388543 0.000000 30 C 2.453554 2.794094 2.385524 1.394378 0.000000 31 C 1.399552 2.383928 2.724452 2.400456 1.388213 32 H 5.646287 5.656409 6.466796 7.207044 7.199660 33 H 3.232518 3.807399 4.221099 4.180532 3.652232 34 H 3.207476 3.620817 5.008009 5.897233 5.655558 35 H 2.774568 4.046994 5.005716 5.072650 4.125655 36 H 7.346154 8.365006 9.649555 10.077311 9.256815 37 H 8.404141 9.226261 10.595703 11.237180 10.582154 38 H 10.122350 10.722026 12.110481 12.933083 12.451272 39 H 8.201135 8.258515 9.553079 10.683469 10.647910 40 H 5.948870 6.193428 7.540504 8.550347 8.381972 41 H 2.152793 1.081636 2.147133 3.409135 3.875552 42 H 3.921570 3.413169 2.151910 1.083522 2.166879 43 H 3.419650 3.877204 3.383068 2.166722 1.083660 44 H 2.765999 4.029306 4.970953 5.027441 4.081262 45 H 3.475519 4.511341 5.737651 6.162989 5.452692 46 H 3.359212 3.678771 4.763559 5.481934 5.272299 47 H 4.034123 4.740936 5.657131 5.994032 5.451094 48 H 2.699291 3.206319 3.948238 4.275850 3.902426 31 32 33 34 35 31 C 0.000000 32 H 6.465689 0.000000 33 H 3.134149 4.169089 0.000000 34 H 4.452438 5.097867 5.050170 0.000000 35 H 2.856892 7.161217 4.800840 3.489036 0.000000 36 H 7.897746 8.881668 8.580083 5.291758 5.219885 37 H 9.200966 8.555870 9.332423 5.723525 6.837848 38 H 11.097213 9.301501 10.963933 7.105472 8.962315 39 H 9.493331 7.467566 9.563519 5.045361 8.103227 40 H 7.180911 6.536506 7.645364 2.777736 5.652101 41 H 3.373726 5.351498 4.385420 3.183206 4.525006 42 H 3.394011 7.984523 4.945415 6.950290 6.078339 43 H 2.138985 7.972582 4.118706 6.576828 4.601604 44 H 2.827656 5.172740 2.675865 3.663563 2.570559 45 H 4.120189 4.623097 3.787175 2.578242 3.049044 46 H 4.295712 7.489422 6.349807 2.647785 3.065900 47 H 4.473138 8.653264 6.894377 3.881098 2.511991 48 H 3.120445 7.937615 5.828025 3.743173 2.476668 36 37 38 39 40 36 H 0.000000 37 H 2.312246 0.000000 38 H 4.715537 2.455448 0.000000 39 H 6.314093 4.964644 4.313256 0.000000 40 H 4.776089 4.306685 4.963195 2.470011 0.000000 41 H 8.272653 8.905333 10.200689 7.424749 5.513181 42 H 11.137440 12.319492 14.006055 11.664444 9.571955 43 H 9.763290 11.220327 13.192066 11.605757 9.298707 44 H 6.043558 7.123448 9.066905 8.287989 6.100447 45 H 4.885957 5.575477 7.368443 6.641510 4.573294 46 H 5.827666 6.916758 8.505222 6.448144 4.114594 47 H 5.366936 6.974014 8.886443 7.599028 5.213097 48 H 6.711601 8.140380 9.963837 8.150482 5.764945 41 42 43 44 45 41 H 0.000000 42 H 4.293535 0.000000 43 H 4.958787 2.525035 0.000000 44 H 4.520685 6.027906 4.553061 0.000000 45 H 4.595653 7.221800 6.100545 1.769457 0.000000 46 H 3.505689 6.435248 6.110159 4.789909 4.430030 47 H 4.897679 6.906650 6.037638 4.920200 4.844294 48 H 3.551656 5.170323 4.604864 4.445217 4.763211 46 47 48 46 H 0.000000 47 H 1.773834 0.000000 48 H 1.774654 1.768718 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2277280 0.0711939 0.0646328 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2096912121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.002605 0.001733 0.003843 Rot= 1.000000 0.000197 -0.000055 -0.000067 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3702. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3704 3613. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3702. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3704 3613. Error on total polarization charges = 0.01104 SCF Done: E(RB3LYP) = -1795.44435588 A.U. after 10 cycles NFock= 10 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 -0.000416214 0.000095173 -0.000235616 2 9 -0.000651689 -0.000195984 0.000231618 3 9 -0.000971728 0.000351456 0.000515656 4 8 -0.001425652 -0.000770846 0.000593886 5 7 -0.001236420 -0.001292627 0.000111218 6 7 0.000085968 0.000285990 -0.000357830 7 7 -0.000910810 -0.000741723 0.000146053 8 7 0.000106867 -0.000052297 -0.000803552 9 7 -0.000645440 0.000252938 -0.000354404 10 6 0.000241853 0.000223763 -0.000005578 11 6 0.001019270 0.000832093 0.000279046 12 6 0.000954594 0.000250034 0.000164588 13 6 0.000318482 0.000246571 0.000306390 14 6 0.000538785 0.000205559 0.000201305 15 6 0.000169912 0.000218662 0.000246381 16 6 0.000604379 -0.000417027 0.000333881 17 6 0.000008919 0.000276833 0.000097208 18 6 0.000202934 -0.000141629 -0.000551199 19 6 0.001038508 -0.000410180 0.000511292 20 6 0.000130797 -0.000028705 0.000098061 21 6 0.000409969 -0.000180146 -0.000410721 22 6 0.000142408 0.000022183 -0.000723373 23 6 -0.000041255 -0.000053930 0.000196460 24 6 -0.000708505 0.000223747 0.000358427 25 6 -0.000286296 0.000023449 0.000154660 26 6 -0.000078303 -0.000114161 -0.000225090 27 6 -0.000197258 -0.000151555 -0.000113177 28 6 0.001146136 -0.000398936 -0.000791437 29 6 -0.000049592 -0.000019557 0.000171965 30 6 0.000138553 -0.000142025 0.000109187 31 6 0.000358511 -0.000112583 -0.000132030 32 1 0.000163430 0.000040570 0.000048068 33 1 -0.000050569 0.000105477 -0.000339449 34 1 0.000294082 0.000698219 0.000370689 35 1 -0.000333351 0.000552038 -0.000343562 36 1 -0.000008442 -0.000043186 0.000196761 37 1 -0.000284422 0.000212514 0.000034021 38 1 0.000137725 -0.000088138 0.000241331 39 1 0.000198021 -0.000079876 0.000083234 40 1 -0.000070112 0.000167338 -0.000184333 41 1 0.000053474 0.000135231 0.000088563 42 1 0.000129560 -0.000005377 -0.000139911 43 1 -0.000212861 0.000115371 0.000011748 44 1 -0.000101887 0.000143217 -0.000207114 45 1 0.000091046 -0.000068993 0.000291788 46 1 0.000140596 -0.000089109 -0.000033495 47 1 -0.000298987 -0.000244259 0.000072600 48 1 0.000155012 0.000164424 -0.000314215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425652 RMS 0.000409287 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 0.001526227 RMS 0.000311607 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.95D-05 DEPred=-1.16D-04 R= 2.55D-01 Trust test= 2.55D-01 RLast= 1.50D-01 DXMaxT set to 4.24D-01 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00228 0.00245 0.00380 0.00583 0.00814 Eigenvalues --- 0.01006 0.01110 0.01213 0.01450 0.01556 Eigenvalues --- 0.01617 0.01649 0.01738 0.01740 0.01883 Eigenvalues --- 0.02017 0.02021 0.02080 0.02088 0.02098 Eigenvalues --- 0.02121 0.02128 0.02130 0.02133 0.02160 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 0.02496 0.02953 0.04144 0.04398 Eigenvalues --- 0.05033 0.05370 0.05427 0.05508 0.05574 Eigenvalues --- 0.05880 0.06679 0.07769 0.09661 0.12584 Eigenvalues --- 0.15519 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 0.16303 0.17221 Eigenvalues --- 0.17528 0.18658 0.20422 0.21842 0.22045 Eigenvalues --- 0.22386 0.22581 0.23050 0.23509 0.23703 Eigenvalues --- 0.23749 0.24226 0.24629 0.24906 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25133 0.25212 Eigenvalues --- 0.25406 0.26538 0.27024 0.28232 0.28887 Eigenvalues --- 0.29298 0.30531 0.32106 0.34311 0.34415 Eigenvalues --- 0.34484 0.34506 0.34649 0.34857 0.35198 Eigenvalues --- 0.35340 0.35365 0.35386 0.35435 0.35460 Eigenvalues --- 0.35524 0.35690 0.35760 0.35835 0.35946 Eigenvalues --- 0.37041 0.39582 0.40742 0.41210 0.41871 Eigenvalues --- 0.42366 0.42932 0.43459 0.44760 0.45070 Eigenvalues --- 0.46002 0.46077 0.46219 0.46408 0.46629 Eigenvalues --- 0.47232 0.47515 0.47634 0.49012 0.50486 Eigenvalues --- 0.51939 0.52382 0.52663 0.54837 0.58155 Eigenvalues --- 0.61171 0.63654 1.25709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-5.34021935D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39772 0.30835 0.10002 0.10269 0.09122 Iteration 1 RMS(Cart)= 0.03619591 RMS(Int)= 0.00020390 Iteration 2 RMS(Cart)= 0.00041315 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31128 0.00010 0.00225 -0.00231 -0.00007 3.31122 R2 3.26146 0.00028 0.00046 0.00011 0.00058 3.26204 R3 2.57568 0.00058 0.00070 -0.00012 0.00058 2.57626 R4 2.56050 -0.00115 -0.00218 0.00119 -0.00099 2.55951 R5 2.67530 -0.00069 -0.00188 0.00130 -0.00059 2.67471 R6 1.84906 -0.00007 -0.00094 0.00142 0.00048 1.84954 R7 2.57355 0.00010 0.00066 -0.00088 -0.00022 2.57332 R8 2.55055 0.00057 0.00092 -0.00016 0.00076 2.55131 R9 2.75238 -0.00088 -0.00194 0.00075 -0.00118 2.75119 R10 2.50411 -0.00002 -0.00032 0.00030 -0.00002 2.50409 R11 2.57747 -0.00031 0.00007 -0.00044 -0.00037 2.57710 R12 2.50805 -0.00077 -0.00105 0.00000 -0.00105 2.50700 R13 2.46899 -0.00068 -0.00094 0.00053 -0.00042 2.46857 R14 2.62073 -0.00043 0.00001 -0.00059 -0.00058 2.62015 R15 2.20092 -0.00076 -0.00022 -0.00012 -0.00033 2.20059 R16 2.04361 0.00017 0.00015 0.00001 0.00016 2.04376 R17 2.04098 0.00030 0.00024 0.00022 0.00046 2.04144 R18 2.95419 -0.00010 0.00048 -0.00089 -0.00041 2.95377 R19 2.05943 0.00021 0.00023 0.00035 0.00058 2.06001 R20 2.05877 0.00029 0.00016 0.00054 0.00070 2.05947 R21 2.98019 -0.00120 -0.00036 -0.00143 -0.00179 2.97841 R22 2.89476 0.00007 0.00027 -0.00018 0.00009 2.89485 R23 2.91582 -0.00002 -0.00015 0.00035 0.00019 2.91601 R24 2.85659 -0.00089 -0.00009 -0.00123 -0.00132 2.85527 R25 2.06313 0.00065 0.00043 0.00041 0.00084 2.06397 R26 2.06355 0.00016 0.00000 0.00035 0.00036 2.06390 R27 2.06430 0.00039 0.00024 0.00050 0.00074 2.06504 R28 2.06325 0.00035 0.00042 0.00000 0.00042 2.06367 R29 2.59467 0.00033 -0.00002 0.00034 0.00032 2.59499 R30 2.04010 0.00018 0.00014 0.00011 0.00026 2.04036 R31 2.78471 -0.00001 0.00001 0.00000 0.00000 2.78472 R32 2.70481 0.00042 0.00013 0.00052 0.00065 2.70546 R33 2.65935 -0.00036 -0.00013 -0.00037 -0.00049 2.65885 R34 2.65806 -0.00046 0.00003 -0.00071 -0.00069 2.65737 R35 2.62242 0.00016 -0.00023 0.00053 0.00030 2.62272 R36 2.04833 0.00033 0.00028 0.00025 0.00053 2.04887 R37 2.65817 -0.00032 0.00009 -0.00060 -0.00051 2.65766 R38 2.04830 0.00022 0.00025 0.00008 0.00033 2.04862 R39 2.65615 -0.00026 -0.00012 -0.00025 -0.00036 2.65578 R40 2.62450 0.00017 -0.00020 0.00053 0.00033 2.62483 R41 2.04866 0.00017 0.00026 -0.00003 0.00023 2.04890 R42 2.04669 0.00018 0.00007 0.00027 0.00033 2.04702 R43 2.64490 0.00010 0.00010 -0.00009 0.00002 2.64492 R44 2.64477 -0.00014 -0.00030 0.00024 -0.00007 2.64470 R45 2.62436 0.00017 0.00040 -0.00027 0.00014 2.62450 R46 2.04400 -0.00001 0.00003 0.00002 0.00005 2.04405 R47 2.62397 0.00002 0.00048 -0.00052 -0.00004 2.62392 R48 2.63499 0.00017 -0.00023 0.00051 0.00028 2.63527 R49 2.04756 0.00014 0.00019 0.00004 0.00023 2.04779 R50 2.62334 -0.00007 -0.00006 0.00000 -0.00006 2.62329 R51 2.04782 0.00022 0.00015 0.00021 0.00036 2.04818 A1 1.56009 -0.00053 -0.00029 -0.00067 -0.00096 1.55913 A2 1.85868 -0.00010 -0.00059 0.00252 0.00193 1.86061 A3 1.91069 -0.00043 -0.00127 0.00120 -0.00007 1.91063 A4 2.11277 0.00012 -0.00168 0.00147 -0.00020 2.11256 A5 2.25948 0.00031 0.00285 -0.00255 0.00030 2.25978 A6 1.78650 0.00028 0.00167 -0.00222 -0.00054 1.78596 A7 1.78502 0.00049 0.00166 -0.00189 -0.00023 1.78479 A8 1.96510 -0.00028 0.00004 -0.00048 -0.00044 1.96466 A9 2.01191 -0.00032 -0.00186 0.00253 0.00067 2.01258 A10 2.12104 0.00020 0.00119 -0.00141 -0.00022 2.12082 A11 2.15020 0.00012 0.00067 -0.00110 -0.00044 2.14977 A12 1.93065 -0.00002 -0.00020 0.00038 0.00017 1.93083 A13 2.14563 0.00014 -0.00046 0.00105 0.00060 2.14623 A14 2.20678 -0.00012 0.00068 -0.00143 -0.00075 2.20603 A15 1.97765 -0.00002 -0.00177 0.00260 0.00083 1.97847 A16 1.89259 0.00000 0.00214 -0.00231 -0.00017 1.89242 A17 1.85744 -0.00005 -0.00018 -0.00065 -0.00083 1.85661 A18 1.92751 -0.00003 -0.00119 0.00117 -0.00003 1.92749 A19 1.91088 0.00004 0.00153 -0.00208 -0.00055 1.91033 A20 1.89498 0.00007 -0.00045 0.00119 0.00074 1.89572 A21 1.91464 -0.00056 0.00182 -0.00273 -0.00091 1.91373 A22 1.92593 -0.00027 -0.00210 0.00071 -0.00139 1.92454 A23 1.86860 0.00077 0.00051 0.00150 0.00201 1.87062 A24 1.90596 0.00067 0.00099 -0.00136 -0.00036 1.90560 A25 1.91810 0.00030 -0.00128 0.00315 0.00187 1.91997 A26 1.93040 -0.00091 0.00004 -0.00122 -0.00118 1.92922 A27 1.95186 0.00020 -0.00151 0.00131 -0.00020 1.95166 A28 1.93779 -0.00054 -0.00086 -0.00229 -0.00315 1.93464 A29 1.87984 -0.00004 0.00097 -0.00042 0.00055 1.88039 A30 1.91115 -0.00011 0.00047 -0.00169 -0.00122 1.90994 A31 1.89621 -0.00009 0.00009 0.00119 0.00128 1.89749 A32 1.88509 0.00061 0.00094 0.00205 0.00299 1.88808 A33 1.92774 0.00004 -0.00067 0.00054 -0.00012 1.92762 A34 1.92250 0.00008 0.00054 -0.00005 0.00048 1.92298 A35 1.93240 -0.00013 -0.00017 -0.00006 -0.00023 1.93217 A36 1.89535 -0.00003 0.00045 -0.00050 -0.00005 1.89529 A37 1.89735 -0.00004 -0.00031 -0.00019 -0.00049 1.89685 A38 1.88754 0.00008 0.00016 0.00024 0.00041 1.88795 A39 1.97946 0.00070 -0.00013 0.00124 0.00111 1.98057 A40 2.13903 0.00082 -0.00181 0.00300 0.00120 2.14023 A41 2.16417 -0.00153 0.00191 -0.00410 -0.00219 2.16199 A42 1.93153 0.00002 -0.00024 0.00065 0.00041 1.93194 A43 2.10266 0.00008 0.00087 -0.00081 0.00006 2.10273 A44 2.24882 -0.00011 -0.00067 0.00019 -0.00048 2.24833 A45 1.98850 0.00009 0.00063 -0.00074 -0.00011 1.98839 A46 2.08898 -0.00014 -0.00053 0.00023 -0.00029 2.08869 A47 2.20563 0.00005 -0.00010 0.00050 0.00040 2.20603 A48 2.11412 0.00019 0.00039 0.00015 0.00053 2.11465 A49 2.09694 -0.00005 -0.00025 0.00013 -0.00013 2.09681 A50 2.07213 -0.00013 -0.00014 -0.00027 -0.00041 2.07172 A51 2.11010 0.00007 0.00004 0.00018 0.00023 2.11033 A52 2.09877 -0.00015 -0.00009 -0.00045 -0.00054 2.09823 A53 2.07419 0.00008 0.00004 0.00027 0.00031 2.07450 A54 2.09078 0.00022 0.00031 0.00024 0.00055 2.09133 A55 2.09739 0.00009 0.00024 0.00025 0.00049 2.09788 A56 2.09498 -0.00031 -0.00055 -0.00050 -0.00105 2.09394 A57 2.09483 0.00024 0.00011 0.00039 0.00051 2.09534 A58 2.09571 0.00021 0.00046 0.00019 0.00065 2.09636 A59 2.09263 -0.00046 -0.00057 -0.00058 -0.00115 2.09148 A60 2.09029 0.00033 0.00046 0.00041 0.00087 2.09117 A61 2.09480 -0.00032 -0.00051 -0.00054 -0.00104 2.09376 A62 2.09808 0.00000 0.00005 0.00012 0.00017 2.09825 A63 2.11041 -0.00003 -0.00011 0.00001 -0.00010 2.11032 A64 2.08457 -0.00015 -0.00031 -0.00029 -0.00060 2.08397 A65 2.08815 0.00018 0.00042 0.00028 0.00071 2.08886 A66 2.10400 0.00043 0.00065 -0.00036 0.00029 2.10429 A67 2.14086 -0.00054 -0.00067 0.00013 -0.00054 2.14032 A68 2.03827 0.00010 0.00002 0.00024 0.00026 2.03853 A69 2.09388 0.00000 0.00037 -0.00037 0.00000 2.09388 A70 2.09125 -0.00005 -0.00039 0.00024 -0.00015 2.09110 A71 2.09804 0.00005 0.00002 0.00013 0.00015 2.09820 A72 2.06659 0.00022 0.00085 -0.00043 0.00041 2.06701 A73 2.07523 -0.00007 0.00010 -0.00030 -0.00020 2.07504 A74 2.14136 -0.00015 -0.00095 0.00073 -0.00022 2.14114 A75 2.05962 0.00007 0.00065 -0.00051 0.00014 2.05976 A76 2.10368 -0.00017 -0.00111 0.00064 -0.00047 2.10321 A77 2.11989 0.00009 0.00046 -0.00013 0.00033 2.12022 A78 2.08104 0.00001 -0.00018 0.00023 0.00005 2.08109 A79 2.11943 0.00010 0.00057 -0.00025 0.00032 2.11975 A80 2.08271 -0.00012 -0.00039 0.00002 -0.00037 2.08234 A81 2.08060 -0.00006 0.00001 0.00012 0.00013 2.08073 A82 2.05038 0.00010 -0.00009 0.00020 0.00011 2.05048 A83 2.15220 -0.00004 0.00008 -0.00031 -0.00023 2.15197 A84 3.14569 -0.00035 -0.00307 -0.00100 -0.00407 3.14162 A85 3.13943 0.00015 0.00276 -0.00318 -0.00043 3.13900 D1 -0.00053 0.00014 0.00297 -0.00463 -0.00166 -0.00220 D2 3.10757 0.00006 0.00280 -0.00037 0.00244 3.11001 D3 0.00870 -0.00016 -0.00299 0.00353 0.00054 0.00923 D4 -3.11425 -0.00004 -0.00085 0.00165 0.00080 -3.11345 D5 1.29847 -0.00056 -0.02456 0.01411 -0.01044 1.28803 D6 -0.80219 -0.00086 -0.02563 0.01710 -0.00854 -0.81073 D7 -2.90404 -0.00007 -0.02478 0.01725 -0.00753 -2.91157 D8 0.00056 0.00001 0.00036 0.00014 0.00050 0.00106 D9 3.12054 0.00005 -0.00336 0.00537 0.00199 3.12253 D10 -0.00156 0.00001 -0.00053 0.00066 0.00013 -0.00143 D11 -3.12708 -0.00007 -0.00199 0.00060 -0.00139 -3.12847 D12 -3.11918 -0.00003 0.00371 -0.00522 -0.00152 -3.12069 D13 0.03850 -0.00011 0.00225 -0.00528 -0.00304 0.03546 D14 -1.54011 -0.00001 -0.00909 0.01091 0.00182 -1.53829 D15 2.59654 0.00005 -0.00791 0.00933 0.00142 2.59795 D16 0.56085 -0.00001 -0.00836 0.00943 0.00107 0.56192 D17 1.57509 0.00003 -0.01373 0.01737 0.00364 1.57873 D18 -0.57145 0.00009 -0.01256 0.01579 0.00323 -0.56821 D19 -2.60713 0.00003 -0.01300 0.01589 0.00289 -2.60424 D20 0.00061 -0.00003 -0.00009 -0.00090 -0.00099 -0.00038 D21 3.13411 0.00000 -0.00052 0.00076 0.00024 3.13435 D22 -0.00151 0.00003 -0.00022 0.00128 0.00107 -0.00044 D23 -3.13486 0.00000 0.00023 -0.00041 -0.00018 -3.13504 D24 0.00178 -0.00002 0.00044 -0.00112 -0.00068 0.00110 D25 3.12660 0.00007 0.00196 -0.00103 0.00092 3.12752 D26 -0.00781 -0.00008 -0.00209 0.00440 0.00232 -0.00550 D27 -3.11536 -0.00005 -0.00184 -0.00009 -0.00193 -3.11729 D28 0.01491 -0.00005 -0.00029 -0.00163 -0.00192 0.01299 D29 -3.13954 -0.00001 0.00033 -0.00196 -0.00162 -3.14116 D30 0.94106 0.00034 -0.00088 -0.00663 -0.00752 0.93355 D31 3.05381 0.00008 -0.00170 -0.00831 -0.01001 3.04380 D32 -1.10893 -0.00044 -0.00183 -0.00870 -0.01053 -1.11947 D33 3.06821 0.00030 -0.00024 -0.00692 -0.00717 3.06104 D34 -1.10223 0.00004 -0.00106 -0.00860 -0.00967 -1.11190 D35 1.01821 -0.00048 -0.00119 -0.00899 -0.01018 1.00803 D36 -1.12928 0.00039 -0.00057 -0.00605 -0.00662 -1.13590 D37 0.98347 0.00013 -0.00139 -0.00772 -0.00912 0.97435 D38 3.10391 -0.00038 -0.00152 -0.00812 -0.00964 3.09427 D39 -1.05173 -0.00045 -0.01389 -0.00839 -0.02228 -1.07400 D40 1.08866 -0.00084 -0.01496 -0.01129 -0.02625 1.06241 D41 -3.13399 -0.00043 -0.01373 -0.01036 -0.02408 3.12512 D42 3.12559 -0.00002 -0.01547 -0.00459 -0.02006 3.10554 D43 -1.01720 -0.00041 -0.01654 -0.00750 -0.02404 -1.04124 D44 1.04334 0.00000 -0.01531 -0.00656 -0.02186 1.02147 D45 1.01263 -0.00025 -0.01455 -0.00685 -0.02139 0.99123 D46 -3.13017 -0.00064 -0.01562 -0.00975 -0.02537 3.12764 D47 -1.06963 -0.00023 -0.01439 -0.00881 -0.02320 -1.09283 D48 0.01094 -0.00033 -0.01431 -0.00446 -0.01877 -0.00783 D49 -3.11793 -0.00048 -0.01516 -0.00505 -0.02021 -3.13815 D50 2.08939 -0.00039 -0.01253 -0.00511 -0.01764 2.07174 D51 -1.03949 -0.00054 -0.01338 -0.00571 -0.01908 -1.05858 D52 -2.08805 0.00005 -0.01210 -0.00554 -0.01764 -2.10569 D53 1.06626 -0.00009 -0.01295 -0.00614 -0.01908 1.04718 D54 1.01412 -0.00025 0.00131 -0.00471 -0.00340 1.01072 D55 3.10780 -0.00021 0.00180 -0.00503 -0.00323 3.10456 D56 -1.08846 -0.00014 0.00224 -0.00480 -0.00256 -1.09102 D57 -1.14137 0.00038 0.00312 -0.00148 0.00163 -1.13974 D58 0.95230 0.00042 0.00360 -0.00180 0.00180 0.95410 D59 3.03923 0.00049 0.00404 -0.00157 0.00247 3.04170 D60 3.08670 -0.00023 0.00166 -0.00368 -0.00202 3.08468 D61 -1.10282 -0.00019 0.00214 -0.00400 -0.00186 -1.10467 D62 0.98411 -0.00013 0.00259 -0.00377 -0.00118 0.98293 D63 2.37748 -0.00007 0.00275 -0.00975 -0.00700 2.37047 D64 -0.80119 -0.00011 0.00252 -0.00491 -0.00239 -0.80358 D65 -1.74194 -0.00026 0.00058 -0.01084 -0.01026 -1.75220 D66 1.36258 -0.00030 0.00035 -0.00600 -0.00565 1.35693 D67 0.32012 -0.00009 0.00150 -0.00918 -0.00768 0.31244 D68 -2.85855 -0.00013 0.00127 -0.00434 -0.00307 -2.86161 D69 -0.01500 0.00015 0.00252 -0.00190 0.00062 -0.01438 D70 3.14047 0.00011 0.00186 -0.00155 0.00030 3.14077 D71 3.10597 0.00002 0.00018 0.00016 0.00034 3.10630 D72 -0.02176 -0.00002 -0.00048 0.00051 0.00002 -0.02173 D73 2.87672 -0.00001 0.00200 -0.00144 0.00056 2.87728 D74 -0.26605 -0.00002 0.00165 -0.00132 0.00033 -0.26572 D75 -0.27946 0.00003 0.00271 -0.00182 0.00089 -0.27857 D76 2.86095 0.00002 0.00235 -0.00170 0.00066 2.86161 D77 3.13205 -0.00003 -0.00080 0.00005 -0.00074 3.13130 D78 -0.02638 -0.00005 -0.00108 -0.00004 -0.00112 -0.02750 D79 -0.00838 -0.00002 -0.00045 -0.00006 -0.00051 -0.00890 D80 3.11638 -0.00004 -0.00074 -0.00016 -0.00089 3.11548 D81 -3.13508 0.00003 0.00083 -0.00009 0.00074 -3.13434 D82 -0.00387 0.00006 0.00110 0.00057 0.00167 -0.00219 D83 0.00536 0.00002 0.00049 0.00003 0.00052 0.00587 D84 3.13658 0.00006 0.00076 0.00069 0.00145 3.13802 D85 0.00601 0.00001 0.00001 0.00005 0.00006 0.00607 D86 3.13871 0.00000 0.00002 -0.00008 -0.00005 3.13865 D87 -3.11899 0.00002 0.00030 0.00014 0.00044 -3.11855 D88 0.01371 0.00002 0.00031 0.00002 0.00033 0.01404 D89 3.13759 0.00001 0.00069 -0.00038 0.00030 3.13789 D90 -0.00051 0.00001 0.00040 0.00001 0.00041 -0.00010 D91 0.00488 0.00001 0.00067 -0.00027 0.00041 0.00528 D92 -3.13322 0.00002 0.00038 0.00013 0.00051 -3.13271 D93 -3.14056 -0.00001 -0.00065 0.00035 -0.00030 -3.14086 D94 0.00528 -0.00003 -0.00077 0.00002 -0.00075 0.00453 D95 -0.00247 -0.00001 -0.00036 -0.00004 -0.00041 -0.00288 D96 -3.13981 -0.00003 -0.00048 -0.00038 -0.00086 -3.14067 D97 -0.00001 -0.00001 -0.00008 0.00002 -0.00006 -0.00007 D98 -3.13121 -0.00004 -0.00036 -0.00063 -0.00099 -3.13220 D99 3.13732 0.00001 0.00003 0.00036 0.00039 3.13771 D100 0.00612 -0.00002 -0.00024 -0.00030 -0.00054 0.00559 D101 -3.12944 -0.00003 -0.00001 -0.00052 -0.00053 -3.12997 D102 0.01593 -0.00014 -0.00157 -0.00079 -0.00236 0.01356 D103 0.00016 0.00010 0.00078 0.00004 0.00083 0.00099 D104 -3.13766 -0.00001 -0.00078 -0.00023 -0.00101 -3.13867 D105 -0.00671 -0.00018 -0.00188 0.00030 -0.00158 -0.00829 D106 3.13012 0.00006 -0.00037 0.00122 0.00085 3.13098 D107 -3.13603 -0.00032 -0.00270 -0.00027 -0.00297 -3.13900 D108 0.00080 -0.00008 -0.00119 0.00065 -0.00054 0.00026 D109 3.14046 -0.00004 -0.00007 -0.00012 -0.00018 3.14027 D110 -0.00123 -0.00004 0.00019 -0.00068 -0.00048 -0.00172 D111 -0.00492 0.00007 0.00150 0.00016 0.00166 -0.00327 D112 3.13657 0.00007 0.00176 -0.00040 0.00136 3.13793 D113 -3.14038 -0.00005 -0.00055 0.00005 -0.00050 -3.14088 D114 0.00097 0.00001 -0.00011 -0.00006 -0.00017 0.00080 D115 0.00131 -0.00004 -0.00081 0.00061 -0.00020 0.00111 D116 -3.14053 0.00002 -0.00037 0.00050 0.00013 -3.14040 D117 -0.00034 0.00006 0.00042 0.00008 0.00050 0.00016 D118 3.14115 0.00011 0.00100 0.00000 0.00100 -3.14103 D119 3.14150 0.00000 -0.00003 0.00019 0.00016 -3.14152 D120 -0.00019 0.00005 0.00055 0.00012 0.00066 0.00047 D121 3.13619 0.00024 0.00208 0.00019 0.00226 3.13846 D122 -0.00071 0.00000 0.00059 -0.00072 -0.00013 -0.00084 D123 -0.00530 0.00019 0.00151 0.00026 0.00177 -0.00353 D124 3.14098 -0.00005 0.00003 -0.00065 -0.00062 3.14036 Item Value Threshold Converged? Maximum Force 0.001526 0.000002 NO RMS Force 0.000312 0.000001 NO Maximum Displacement 0.150455 0.000006 NO RMS Displacement 0.036244 0.000004 NO Predicted change in Energy=-8.391594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982983 7.968623 6.708875 2 9 0 -1.993568 10.823673 2.772045 3 9 0 2.396094 9.324229 -0.074091 4 8 0 1.098404 8.434221 4.479128 5 7 0 1.120031 11.248530 5.084893 6 7 0 2.152823 10.969168 5.927296 7 7 0 2.677967 12.717378 4.574907 8 7 0 -0.491261 7.377021 6.504213 9 7 0 3.774068 4.182246 12.000617 10 6 0 3.054670 11.875631 5.579572 11 6 0 1.454992 12.288357 4.291598 12 6 0 -0.102462 10.458257 5.108064 13 6 0 -0.048492 9.205724 4.174557 14 6 0 -1.354409 8.348154 4.382557 15 6 0 -1.388227 7.119242 3.449955 16 6 0 -1.475890 7.893147 5.818231 17 6 0 -2.192979 7.253070 8.066678 18 6 0 -0.869935 7.013600 7.787558 19 6 0 2.986541 4.660983 11.288802 20 6 0 0.121373 6.414536 8.698575 21 6 0 -0.122075 6.323691 10.081377 22 6 0 0.810010 5.747488 10.933099 23 6 0 2.019630 5.252218 10.414049 24 6 0 2.278277 5.343192 9.035674 25 6 0 1.336205 5.918776 8.192745 26 6 0 0.077816 9.646505 2.712901 27 6 0 1.193832 9.278771 1.952474 28 6 0 1.302304 9.696822 0.632511 29 6 0 0.336784 10.478173 0.011826 30 6 0 -0.781407 10.852017 0.756534 31 6 0 -0.887672 10.434603 2.076204 32 1 0 4.015520 11.935136 6.072418 33 1 0 0.787857 12.699126 3.547816 34 1 0 0.914923 7.983582 5.328354 35 1 0 -2.211154 8.985677 4.153493 36 1 0 -2.743879 7.037829 8.969981 37 1 0 -1.039877 6.719931 10.501081 38 1 0 0.611678 5.685962 11.997110 39 1 0 3.209756 4.961279 8.633127 40 1 0 1.534016 5.979885 7.129475 41 1 0 1.968670 8.667674 2.395398 42 1 0 0.456840 10.783664 -1.020912 43 1 0 -1.568946 11.460678 0.327522 44 1 0 -0.935633 11.104154 4.830607 45 1 0 -0.240603 10.136160 6.140000 46 1 0 -0.510840 6.490303 3.615681 47 1 0 -2.284579 6.524543 3.642399 48 1 0 -1.403576 7.429380 2.402984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.962750 0.000000 3 F 8.762464 5.442238 0.000000 4 O 4.674000 4.264259 4.817460 0.000000 5 N 5.498166 3.901828 5.652114 2.878846 0.000000 6 N 5.999220 5.212421 6.227492 3.104022 1.361744 7 N 7.690959 5.353472 5.762474 4.566140 2.201083 8 N 2.569155 5.297680 7.443288 2.783105 4.427111 9 N 9.380668 12.749146 13.196112 9.044958 10.237359 10 C 7.279650 5.871416 6.237570 4.108681 2.093035 11 C 6.648229 4.043130 5.360128 3.875138 1.350095 12 C 4.130167 3.027672 5.863748 2.436055 1.455869 13 C 4.069942 2.892770 4.903168 1.415398 2.523333 14 C 2.864970 3.021666 5.905989 2.456221 3.876636 15 C 3.726293 3.814290 5.621561 2.995279 5.100529 16 C 1.752220 4.258547 7.194423 2.951770 4.305250 17 C 1.726196 6.389218 9.571907 5.009873 5.985881 18 C 2.557460 6.398014 8.821082 4.103441 5.403610 19 C 8.218968 11.632514 12.296741 8.010871 9.239487 20 C 4.001390 7.683568 9.518421 4.778854 6.117476 21 C 4.718514 8.785139 10.884757 6.109754 7.124726 22 C 6.096253 10.011519 11.681908 6.996817 8.034867 23 C 6.792151 10.273611 11.257179 6.796843 8.072480 24 C 6.323586 9.355072 9.942352 5.631045 7.198835 25 C 5.005909 8.033019 9.003391 4.491654 6.173472 26 C 5.305807 2.383244 3.639451 2.372930 3.046152 27 C 6.464180 3.635648 2.356792 2.665774 3.701006 28 C 7.633646 4.087807 1.354433 4.053665 4.718551 29 C 7.884742 3.628873 2.362145 4.971378 5.190658 30 C 6.970743 2.352110 3.622236 4.820491 4.744194 31 C 5.650932 1.363296 4.079193 3.704062 3.707500 32 H 8.069532 6.945282 6.871605 4.827478 3.135361 33 H 6.825627 3.443176 5.205245 4.376437 2.139433 34 H 4.135183 4.802099 5.760001 0.978736 3.280431 35 H 2.856588 2.309539 6.262094 3.370951 4.133376 36 H 2.456858 7.301369 10.650925 6.072957 6.910406 37 H 4.440239 8.802740 11.420269 6.616264 7.382988 38 H 6.789519 10.875900 12.733225 8.019344 8.887031 39 H 7.148209 9.787468 9.773077 5.811613 7.515747 40 H 4.953309 7.409003 7.988691 3.638387 5.666597 41 H 6.604061 4.526535 2.590778 2.270197 3.822877 42 H 8.916639 4.515819 2.605212 6.015142 6.159284 43 H 7.410507 2.561596 4.521864 5.788785 5.468837 44 H 4.189402 2.331431 6.190687 3.374817 2.076357 45 H 3.541538 3.858586 6.798995 2.729108 2.049864 46 H 4.226673 4.657070 5.485966 2.667213 5.240138 47 H 3.460695 4.395990 6.599943 3.973860 5.999018 48 H 4.618009 3.464898 4.915673 3.402937 5.305387 6 7 8 9 10 6 N 0.000000 7 N 2.271777 0.000000 8 N 4.497503 6.502741 0.000000 9 N 9.250728 11.366226 7.655722 0.000000 10 C 1.325110 1.363743 5.802248 10.046668 0.000000 11 C 2.214213 1.326646 5.727547 11.424365 2.094801 12 C 2.453259 3.621970 3.405057 10.095696 3.492671 13 C 3.320786 4.463807 2.994579 10.054577 4.328058 14 C 4.642910 5.948712 2.487880 10.084191 5.771994 15 C 5.787761 7.009891 3.193664 10.411007 6.848199 16 C 4.758294 6.486415 1.306312 8.919347 6.036813 17 C 6.105107 8.110317 2.313548 7.778913 7.422371 18 C 5.314524 7.445927 1.386522 6.879912 6.626996 19 C 8.320699 10.491764 6.508784 1.164503 9.200603 20 C 5.705387 7.954032 2.473241 5.406365 6.939450 21 C 6.634154 8.890483 3.747253 4.842437 7.821892 22 C 7.357116 9.617445 4.895275 3.517843 8.441143 23 C 7.268577 9.500400 5.109421 2.596168 8.265173 24 C 6.428791 8.627677 4.267915 3.517964 7.431029 25 C 5.595139 7.817293 2.883964 4.843408 6.727995 26 C 4.048139 4.433747 4.455161 11.392194 4.695579 27 C 4.424514 4.572071 5.212919 11.558433 4.833450 28 C 5.511533 5.153513 6.563173 12.874548 5.682552 29 C 6.207404 5.596149 7.242506 13.970853 6.351345 30 C 5.946445 5.479673 6.722767 13.844407 6.246996 31 C 4.935715 4.916133 5.395667 12.622114 5.467377 32 H 2.103281 2.154876 6.424479 9.762640 1.081513 33 H 3.243119 2.151224 6.221032 12.365458 3.153509 34 H 3.287073 5.107331 1.930782 8.194142 4.448558 35 H 5.111253 6.164956 3.327415 10.976028 6.173689 36 H 6.977897 8.998353 3.356985 7.734516 8.277824 37 H 7.012051 9.214732 4.087505 5.644689 8.219965 38 H 8.193292 10.430698 5.852185 3.501697 9.244729 39 H 6.673332 8.769779 4.905672 3.502189 7.560193 40 H 5.169246 7.295770 2.538639 5.654853 6.282867 41 H 4.219608 4.653329 4.959779 10.753546 4.648585 42 H 7.154605 6.323436 8.314543 14.971404 7.176872 43 H 6.741708 6.136436 7.482592 14.757524 7.009567 44 H 3.280170 3.965600 4.109738 11.022846 4.132632 45 H 2.543154 4.198839 2.794339 9.268954 3.768111 46 H 5.700781 7.061521 3.021633 9.695087 6.750666 47 H 6.683262 7.990472 3.483201 10.585527 7.803484 48 H 6.131790 7.024184 4.201802 11.378332 7.052362 11 12 13 14 15 11 C 0.000000 12 C 2.538020 0.000000 13 C 3.431732 1.563070 0.000000 14 C 4.840063 2.558568 1.576106 0.000000 15 C 5.959195 3.943544 2.583282 1.543086 0.000000 16 C 5.498959 2.995068 2.542044 1.510943 2.493059 17 C 7.274135 4.837033 4.853895 3.933847 4.688248 18 C 6.741668 4.431069 4.305109 3.689144 4.369736 19 C 10.463429 9.019526 8.970986 8.951832 9.307479 20 C 7.463361 5.412352 5.318489 4.954273 5.506679 21 C 8.460846 6.467524 6.572827 6.172005 6.797927 22 C 9.343902 7.546853 7.640309 7.372772 7.919053 23 C 9.344008 7.730433 7.670633 7.572836 7.974827 24 C 8.450998 6.874440 6.630496 6.624025 6.913600 25 C 7.470249 5.673792 5.372825 5.259165 5.599795 26 C 3.371688 2.535399 1.531888 2.554356 3.013235 27 C 3.820644 3.609615 2.546833 3.642099 3.684160 28 C 4.486456 4.752234 3.822553 4.789559 4.671280 29 C 4.779498 5.115171 4.369884 5.147854 5.106741 30 C 4.422808 4.421745 3.863978 4.443614 4.642882 31 C 3.719200 3.131979 2.572441 3.144897 3.623446 32 H 3.138851 4.479835 5.250500 6.675193 7.698741 33 H 1.080284 2.872026 3.646387 4.921082 5.989993 34 H 4.460675 2.684701 1.937278 2.485420 3.095152 35 H 4.936334 2.743407 2.173930 1.092208 2.157719 36 H 8.190594 5.795759 5.912781 4.969109 5.684638 37 H 8.705712 6.628610 6.869274 6.339273 7.071010 38 H 10.182225 8.410930 8.603307 8.302661 8.894255 39 H 8.695640 7.322133 6.964937 7.097173 7.256964 40 H 6.917848 5.178801 4.652087 4.636513 4.834926 41 H 4.119319 3.854132 2.742963 3.885067 3.844280 42 H 5.610987 6.163040 5.453270 6.197565 6.068024 43 H 5.054023 5.099903 4.711292 5.116360 5.350730 44 H 2.721756 1.090110 2.195781 2.823412 4.241528 45 H 3.305084 1.089826 2.183022 2.743381 4.201807 46 H 6.159448 4.258949 2.810627 2.179752 1.092171 47 H 6.901261 4.731165 3.531574 2.176835 1.092772 48 H 5.945413 4.264324 2.851337 2.182951 1.092048 16 17 18 19 20 16 C 0.000000 17 C 2.445287 0.000000 18 C 2.240321 1.373208 0.000000 19 C 7.764492 6.627853 5.715411 0.000000 20 C 3.610252 2.541389 1.473608 4.241865 0.000000 21 C 4.740298 3.035029 2.509357 3.726388 1.407005 22 C 5.999256 4.416004 3.784135 2.458517 2.431516 23 C 6.349387 5.221076 4.283749 1.431667 2.810198 24 C 5.563091 4.957693 3.776148 2.458380 2.431799 25 C 4.176642 3.775099 2.495970 3.727093 1.406221 26 C 3.889902 6.288718 5.795047 10.337418 6.802633 27 C 4.898106 7.277186 6.590777 10.569049 7.407016 28 C 6.153316 8.570634 7.944369 11.906001 8.788025 29 C 6.609273 9.037789 8.597759 12.962681 9.592661 30 C 5.904066 8.269411 8.011029 12.784953 9.142333 31 C 4.561553 6.907370 6.657564 11.541932 7.812484 32 H 6.823332 8.027719 7.143591 9.010147 7.248317 33 H 5.777263 7.678869 7.283468 11.374042 8.152950 34 H 2.442160 4.206082 3.189714 7.131495 3.801318 35 H 2.122637 4.279635 4.346768 9.830140 5.719197 36 H 3.503269 1.079711 2.215937 6.622993 2.944796 37 H 4.847229 2.745943 2.734653 4.590405 2.165825 38 H 6.885358 5.076438 4.655977 2.681839 3.413437 39 H 6.202803 5.895991 4.644447 2.681905 3.413847 40 H 3.799930 4.048437 2.698262 4.598841 2.155587 41 H 4.917384 7.175224 6.314193 9.807256 6.944003 42 H 7.672315 10.103016 9.672790 13.979116 10.661625 43 H 6.548574 8.831077 8.713052 13.679839 9.919438 44 H 3.402623 5.184971 5.047822 9.930065 6.170166 45 H 2.580810 3.979456 3.586208 8.179376 4.530763 46 H 2.783975 4.819001 4.219875 8.628724 5.122620 47 H 2.694680 4.484795 4.407124 9.472331 5.600503 48 H 3.447350 5.721160 5.426905 10.290526 6.556665 21 22 23 24 25 21 C 0.000000 22 C 1.387884 0.000000 23 C 2.417773 1.406374 0.000000 24 C 2.795812 2.432999 1.405379 0.000000 25 C 2.420221 2.795669 2.417759 1.389002 0.000000 26 C 8.085512 9.127437 9.076788 7.958517 6.745977 27 C 8.748896 9.657583 9.407089 8.175361 7.088781 28 C 10.133506 11.042722 10.767894 9.514187 8.451740 29 C 10.902575 11.911236 11.762177 10.562540 9.418831 30 C 10.387163 11.495708 11.509611 10.404469 9.171607 31 C 9.031530 10.163453 10.238612 9.185855 7.921515 32 H 8.042372 8.496382 8.215517 7.433210 6.918894 33 H 9.173962 10.142395 10.203865 9.297726 8.237063 34 H 5.140218 6.035255 5.877501 4.751275 3.556071 35 H 6.825704 8.097923 8.428096 7.566927 6.189119 36 H 2.935822 4.260157 5.288171 5.300770 4.301565 37 H 1.084213 2.134096 3.394457 3.879816 3.408230 38 H 2.148284 1.084085 2.162533 3.415428 3.879734 39 H 3.880037 3.415666 2.161649 1.084230 2.149635 40 H 3.402141 3.878885 3.399080 2.143105 1.083239 41 H 8.302996 9.097380 8.715888 7.432449 6.447145 42 H 11.978620 12.976370 12.798341 11.578052 10.456189 43 H 11.118443 12.279179 12.375818 11.316213 10.050588 44 H 7.147397 8.305513 8.611246 7.823074 6.584327 45 H 5.484836 6.583163 6.872338 6.140214 4.948375 46 H 6.479515 7.472685 7.358936 6.202529 4.968675 47 H 6.795382 7.958304 8.124055 7.162588 5.846596 48 H 7.862730 8.971711 8.979729 7.867707 6.581008 26 27 28 29 30 26 C 0.000000 27 C 1.399632 0.000000 28 C 2.414524 1.388825 0.000000 29 C 2.838052 2.437050 1.388520 0.000000 30 C 2.453343 2.794091 2.385731 1.394526 0.000000 31 C 1.399517 2.384096 2.724805 2.400593 1.388184 32 H 5.659478 5.656159 6.477976 7.237859 7.241704 33 H 3.243414 3.795888 4.216336 4.199919 3.696708 34 H 3.210398 3.626550 5.013600 5.901076 5.657472 35 H 2.784130 4.065011 5.024681 5.086545 4.131190 36 H 7.342902 8.353011 9.641330 10.078442 9.266069 37 H 8.394631 9.198685 10.570542 11.226934 10.587594 38 H 10.107792 10.683721 12.071374 12.910766 12.449070 39 H 8.173707 8.205840 9.490711 10.630942 10.614655 40 H 5.922057 6.148147 7.488648 8.504639 8.349445 41 H 2.152731 1.081663 2.147314 3.409160 3.875584 42 H 3.921498 3.413047 2.151707 1.083645 2.167313 43 H 3.419514 3.877387 3.383531 2.167207 1.083853 44 H 2.763421 4.018743 4.961144 5.023101 4.084780 45 H 3.476516 4.508669 5.736376 6.164809 5.457713 46 H 3.335138 3.667114 4.740102 5.441448 5.222306 47 H 4.023870 4.747732 5.655839 5.973592 5.414312 48 H 2.684439 3.220207 3.949386 4.247543 3.848679 31 32 33 34 35 31 C 0.000000 32 H 6.500970 0.000000 33 H 3.178223 4.168346 0.000000 34 H 4.453463 5.077608 5.042104 0.000000 35 H 2.857643 7.152136 4.811509 3.486667 0.000000 36 H 7.906184 8.835664 8.597867 5.248117 5.222688 37 H 9.208720 8.506965 9.350898 5.672316 6.840861 38 H 11.100542 9.259605 10.982080 7.059981 8.965424 39 H 9.473090 7.472695 9.570803 5.032107 8.102417 40 H 7.158536 6.537602 7.650702 2.764438 5.649562 41 H 3.373813 5.327886 4.356030 3.190704 4.545652 42 H 3.394361 8.019066 4.965062 6.954385 6.093063 43 H 2.138891 8.025908 4.178345 6.577851 4.601752 44 H 2.835020 5.171706 2.675800 3.662005 2.563861 45 H 4.125798 4.621196 3.787604 2.574413 3.025375 46 H 4.250823 7.494644 6.343557 2.682524 3.067115 47 H 4.437667 8.652789 6.897412 3.899751 2.514714 48 H 3.066644 7.945639 5.820931 3.773641 2.477604 36 37 38 39 40 36 H 0.000000 37 H 2.312779 0.000000 38 H 4.717077 2.456589 0.000000 39 H 6.314372 4.964019 4.311793 0.000000 40 H 4.775677 4.305847 4.962960 2.471160 0.000000 41 H 8.251646 8.862683 10.145191 7.361177 5.461192 42 H 11.139741 12.308957 13.981396 11.605137 9.521839 43 H 9.779272 11.236366 13.201582 11.578483 9.270061 44 H 6.077760 7.168442 9.116454 8.329365 6.135315 45 H 4.886189 5.597186 7.405159 6.700750 4.626333 46 H 5.827072 6.909511 8.494431 6.430825 4.097403 47 H 5.371923 6.973449 8.882158 7.585439 5.199810 48 H 6.713806 8.137246 9.957310 8.135665 5.750670 41 42 43 44 45 41 H 0.000000 42 H 4.293509 0.000000 43 H 4.959003 2.525951 0.000000 44 H 4.505736 6.023452 4.561356 0.000000 45 H 4.589050 7.223874 6.107680 1.770477 0.000000 46 H 3.518240 6.392758 6.052786 4.790002 4.442690 47 H 4.923226 6.884908 5.988821 4.919790 4.843515 48 H 3.592419 5.141540 4.537207 4.429028 4.758619 46 47 48 46 H 0.000000 47 H 1.774271 0.000000 48 H 1.774677 1.769477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2261416 0.0713855 0.0648792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9859696822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= 0.004309 0.002443 -0.005849 Rot= 1.000000 -0.000240 0.000045 -0.000046 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3692. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3692 3491. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3692. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2824 2703. Error on total polarization charges = 0.01104 SCF Done: E(RB3LYP) = -1795.44443335 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 -0.000054330 -0.000209200 -0.000176954 2 9 -0.000207781 0.000052876 0.000252323 3 9 -0.000643140 0.000228461 0.000336182 4 8 -0.000620356 0.000173830 -0.000762204 5 7 -0.001112153 -0.000942711 -0.000234136 6 7 0.000084280 0.000569428 -0.000391409 7 7 -0.000672931 -0.000605931 0.000302990 8 7 -0.000284057 -0.000301708 0.000109503 9 7 -0.000309291 0.000065235 -0.000249952 10 6 0.000805762 0.000029305 0.000239199 11 6 0.000375543 0.000512758 -0.000000332 12 6 0.000504519 0.000257893 0.000037484 13 6 0.000756075 -0.000195175 0.000350685 14 6 0.000240899 -0.000016526 0.000144392 15 6 -0.000002815 0.000071340 0.000090797 16 6 0.000122454 0.000222220 -0.000019509 17 6 0.000082714 0.000165283 0.000280626 18 6 -0.000086305 -0.000031943 -0.000108618 19 6 0.000429786 -0.000065606 0.000359485 20 6 0.000009691 -0.000000968 0.000101150 21 6 0.000199689 -0.000118811 -0.000085284 22 6 -0.000079108 0.000071539 -0.000332109 23 6 0.000073773 -0.000101144 -0.000015139 24 6 -0.000382800 0.000151679 0.000088440 25 6 0.000023758 -0.000039139 0.000031412 26 6 0.000130807 0.000078425 -0.000019784 27 6 -0.000103252 0.000009269 0.000043334 28 6 0.000824781 -0.000297149 -0.000568680 29 6 -0.000142505 0.000039708 0.000133026 30 6 0.000079281 -0.000056653 0.000044089 31 6 0.000303158 0.000044897 -0.000098627 32 1 0.000114887 0.000028505 0.000050101 33 1 -0.000095450 -0.000082491 -0.000197299 34 1 -0.000005024 0.000095807 0.000224508 35 1 -0.000135767 0.000070481 -0.000149008 36 1 0.000022968 -0.000024479 0.000105265 37 1 -0.000105687 0.000084473 0.000032872 38 1 0.000042440 -0.000033770 0.000113914 39 1 0.000106553 -0.000047527 0.000011176 40 1 -0.000017140 0.000050766 -0.000075510 41 1 0.000000863 0.000053230 0.000074774 42 1 0.000081513 -0.000014996 -0.000059327 43 1 -0.000098004 0.000042802 0.000019839 44 1 -0.000162246 0.000068913 -0.000126685 45 1 -0.000108169 0.000010419 0.000184585 46 1 0.000086186 0.000026480 0.000030190 47 1 -0.000106786 -0.000101916 0.000022388 48 1 0.000032714 0.000011815 -0.000144162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112153 RMS 0.000270755 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 0.000768971 RMS 0.000154904 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.75D-05 DEPred=-8.39D-05 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 9.21D-02 DXNew= 7.1352D-01 2.7642D-01 Trust test= 9.23D-01 RLast= 9.21D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00228 0.00262 0.00513 0.00716 0.00856 Eigenvalues --- 0.00997 0.01110 0.01215 0.01467 0.01545 Eigenvalues --- 0.01637 0.01680 0.01738 0.01749 0.01897 Eigenvalues --- 0.02014 0.02022 0.02085 0.02090 0.02116 Eigenvalues --- 0.02119 0.02128 0.02129 0.02147 0.02161 Eigenvalues --- 0.02161 0.02167 0.02180 0.02188 0.02195 Eigenvalues --- 0.02207 0.02218 0.02226 0.02302 0.02403 Eigenvalues --- 0.02450 0.02506 0.02956 0.04283 0.04387 Eigenvalues --- 0.04992 0.05357 0.05490 0.05500 0.05576 Eigenvalues --- 0.05877 0.06892 0.07893 0.09668 0.12736 Eigenvalues --- 0.15854 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 0.16216 0.17285 Eigenvalues --- 0.18298 0.19038 0.20431 0.21991 0.22125 Eigenvalues --- 0.22399 0.22816 0.22898 0.23541 0.23717 Eigenvalues --- 0.23783 0.23853 0.24581 0.24951 0.24994 Eigenvalues --- 0.24999 0.24999 0.25000 0.25134 0.25324 Eigenvalues --- 0.26214 0.26641 0.28213 0.28647 0.29036 Eigenvalues --- 0.29649 0.31972 0.32794 0.34086 0.34388 Eigenvalues --- 0.34451 0.34513 0.34676 0.34859 0.35233 Eigenvalues --- 0.35272 0.35373 0.35386 0.35416 0.35459 Eigenvalues --- 0.35521 0.35701 0.35802 0.35819 0.35947 Eigenvalues --- 0.37542 0.38067 0.40508 0.41140 0.41867 Eigenvalues --- 0.42372 0.42957 0.43908 0.44762 0.44870 Eigenvalues --- 0.45993 0.46074 0.46106 0.46372 0.46424 Eigenvalues --- 0.47168 0.47519 0.47694 0.48800 0.50669 Eigenvalues --- 0.51663 0.52389 0.52714 0.54501 0.58384 Eigenvalues --- 0.61773 0.63660 1.25313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.22574814D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.67788 0.09282 0.04882 0.06279 0.11770 Iteration 1 RMS(Cart)= 0.01113210 RMS(Int)= 0.00001878 Iteration 2 RMS(Cart)= 0.00004110 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31122 0.00009 0.00110 -0.00049 0.00061 3.31183 R2 3.26204 0.00018 -0.00004 0.00073 0.00068 3.26272 R3 2.57626 0.00031 0.00010 0.00063 0.00073 2.57699 R4 2.55951 -0.00076 -0.00061 -0.00105 -0.00166 2.55785 R5 2.67471 -0.00077 -0.00061 -0.00103 -0.00165 2.67307 R6 1.84954 0.00015 -0.00074 0.00098 0.00025 1.84979 R7 2.57332 0.00030 0.00050 -0.00017 0.00032 2.57365 R8 2.55131 0.00014 0.00006 0.00064 0.00069 2.55200 R9 2.75119 -0.00069 -0.00044 -0.00151 -0.00195 2.74925 R10 2.50409 -0.00001 -0.00013 0.00005 -0.00008 2.50402 R11 2.57710 -0.00012 0.00017 -0.00045 -0.00028 2.57682 R12 2.50700 -0.00019 0.00005 -0.00098 -0.00093 2.50607 R13 2.46857 -0.00005 -0.00033 -0.00006 -0.00040 2.46818 R14 2.62015 -0.00003 0.00018 -0.00045 -0.00027 2.61988 R15 2.20059 -0.00039 0.00003 -0.00039 -0.00036 2.20023 R16 2.04376 0.00012 0.00004 0.00023 0.00028 2.04404 R17 2.04144 0.00017 -0.00006 0.00057 0.00051 2.04195 R18 2.95377 -0.00019 0.00024 -0.00070 -0.00046 2.95331 R19 2.06001 0.00020 -0.00013 0.00079 0.00066 2.06067 R20 2.05947 0.00019 -0.00014 0.00077 0.00063 2.06010 R21 2.97841 0.00014 -0.00001 -0.00024 -0.00024 2.97817 R22 2.89485 -0.00008 0.00021 -0.00030 -0.00009 2.89476 R23 2.91601 0.00000 -0.00016 0.00024 0.00007 2.91608 R24 2.85527 0.00023 0.00019 -0.00023 -0.00004 2.85523 R25 2.06397 0.00018 -0.00009 0.00077 0.00068 2.06466 R26 2.06390 0.00006 -0.00012 0.00038 0.00025 2.06416 R27 2.06504 0.00015 -0.00019 0.00081 0.00062 2.06566 R28 2.06367 0.00014 0.00002 0.00048 0.00050 2.06417 R29 2.59499 -0.00007 -0.00007 0.00009 0.00002 2.59501 R30 2.04036 0.00008 -0.00002 0.00029 0.00026 2.04062 R31 2.78472 -0.00002 -0.00004 0.00003 -0.00002 2.78470 R32 2.70546 0.00015 -0.00020 0.00072 0.00052 2.70598 R33 2.65885 -0.00012 0.00014 -0.00053 -0.00039 2.65846 R34 2.65737 -0.00009 0.00028 -0.00068 -0.00040 2.65697 R35 2.62272 -0.00007 -0.00024 0.00025 0.00001 2.62273 R36 2.04887 0.00013 -0.00008 0.00058 0.00050 2.04937 R37 2.65766 -0.00004 0.00026 -0.00053 -0.00027 2.65740 R38 2.04862 0.00011 -0.00001 0.00037 0.00036 2.04898 R39 2.65578 -0.00008 0.00010 -0.00040 -0.00029 2.65549 R40 2.62483 -0.00005 -0.00024 0.00030 0.00006 2.62489 R41 2.04890 0.00010 0.00003 0.00028 0.00032 2.04922 R42 2.04702 0.00007 -0.00009 0.00036 0.00027 2.04730 R43 2.64492 -0.00002 0.00008 -0.00009 -0.00001 2.64491 R44 2.64470 -0.00017 -0.00017 -0.00010 -0.00028 2.64442 R45 2.62450 0.00016 0.00015 0.00019 0.00034 2.62484 R46 2.04405 0.00000 -0.00004 0.00009 0.00005 2.04410 R47 2.62392 0.00009 0.00024 -0.00004 0.00019 2.62412 R48 2.63527 0.00005 -0.00022 0.00036 0.00014 2.63541 R49 2.04779 0.00006 0.00000 0.00024 0.00024 2.04803 R50 2.62329 -0.00008 -0.00001 -0.00012 -0.00014 2.62315 R51 2.04818 0.00009 -0.00008 0.00040 0.00033 2.04851 A1 1.55913 0.00015 0.00013 -0.00014 -0.00002 1.55911 A2 1.86061 -0.00010 -0.00094 0.00140 0.00046 1.86107 A3 1.91063 -0.00038 -0.00073 -0.00023 -0.00096 1.90967 A4 2.11256 0.00036 -0.00051 0.00076 0.00025 2.11282 A5 2.25978 0.00002 0.00118 -0.00047 0.00071 2.26050 A6 1.78596 0.00053 0.00137 -0.00010 0.00126 1.78722 A7 1.78479 0.00060 0.00118 0.00022 0.00140 1.78618 A8 1.96466 0.00018 -0.00005 0.00039 0.00033 1.96499 A9 2.01258 -0.00065 -0.00157 0.00008 -0.00149 2.01109 A10 2.12082 0.00035 0.00087 0.00005 0.00092 2.12174 A11 2.14977 0.00030 0.00069 -0.00013 0.00056 2.15033 A12 1.93083 -0.00011 -0.00025 0.00004 -0.00021 1.93062 A13 2.14623 -0.00002 -0.00046 0.00051 0.00004 2.14627 A14 2.20603 0.00013 0.00071 -0.00051 0.00020 2.20623 A15 1.97847 -0.00036 -0.00124 0.00032 -0.00092 1.97755 A16 1.89242 0.00010 0.00106 -0.00125 -0.00019 1.89224 A17 1.85661 0.00017 0.00046 0.00040 0.00086 1.85747 A18 1.92749 -0.00003 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1.89544 A37 1.89685 0.00000 0.00006 -0.00052 -0.00046 1.89639 A38 1.88795 -0.00002 -0.00007 0.00043 0.00035 1.88830 A39 1.98057 -0.00023 -0.00026 0.00005 -0.00021 1.98036 A40 2.14023 -0.00003 -0.00106 0.00095 -0.00011 2.14012 A41 2.16199 0.00026 0.00132 -0.00104 0.00029 2.16227 A42 1.93194 -0.00018 -0.00029 0.00000 -0.00029 1.93165 A43 2.10273 0.00016 0.00037 0.00029 0.00065 2.10338 A44 2.24833 0.00001 -0.00009 -0.00036 -0.00045 2.24789 A45 1.98839 0.00008 0.00048 -0.00026 0.00022 1.98861 A46 2.08869 -0.00011 -0.00026 -0.00019 -0.00045 2.08824 A47 2.20603 0.00003 -0.00021 0.00046 0.00024 2.20627 A48 2.11465 0.00008 0.00000 0.00050 0.00049 2.11515 A49 2.09681 -0.00007 -0.00014 -0.00011 -0.00025 2.09657 A50 2.07172 -0.00001 0.00014 -0.00039 -0.00025 2.07147 A51 2.11033 0.00001 -0.00009 0.00022 0.00012 2.11045 A52 2.09823 -0.00003 0.00019 -0.00054 -0.00036 2.09787 A53 2.07450 0.00002 -0.00010 0.00032 0.00022 2.07473 A54 2.09133 0.00008 -0.00009 0.00059 0.00050 2.09183 A55 2.09788 0.00003 -0.00009 0.00050 0.00041 2.09829 A56 2.09394 -0.00011 0.00018 -0.00109 -0.00092 2.09302 A57 2.09534 0.00005 -0.00016 0.00051 0.00035 2.09569 A58 2.09636 0.00011 -0.00005 0.00069 0.00064 2.09700 A59 2.09148 -0.00016 0.00021 -0.00120 -0.00099 2.09049 A60 2.09117 0.00013 -0.00014 0.00093 0.00079 2.09196 A61 2.09376 -0.00012 0.00019 -0.00111 -0.00092 2.09284 A62 2.09825 -0.00001 -0.00005 0.00018 0.00013 2.09838 A63 2.11032 -0.00005 -0.00003 -0.00015 -0.00018 2.11014 A64 2.08397 -0.00003 0.00008 -0.00051 -0.00043 2.08354 A65 2.08886 0.00007 -0.00005 0.00066 0.00062 2.08948 A66 2.10429 0.00027 0.00050 0.00017 0.00067 2.10495 A67 2.14032 -0.00036 -0.00039 -0.00060 -0.00099 2.13933 A68 2.03853 0.00010 -0.00012 0.00042 0.00031 2.03883 A69 2.09388 -0.00002 0.00016 -0.00009 0.00007 2.09395 A70 2.09110 -0.00005 -0.00009 -0.00029 -0.00038 2.09072 A71 2.09820 0.00007 -0.00007 0.00038 0.00031 2.09851 A72 2.06701 0.00016 0.00022 0.00046 0.00069 2.06769 A73 2.07504 -0.00002 0.00011 -0.00023 -0.00012 2.07492 A74 2.14114 -0.00014 -0.00034 -0.00023 -0.00057 2.14057 A75 2.05976 0.00007 0.00023 0.00017 0.00041 2.06016 A76 2.10321 -0.00012 -0.00032 -0.00052 -0.00084 2.10236 A77 2.12022 0.00005 0.00009 0.00035 0.00044 2.12066 A78 2.08109 -0.00002 -0.00011 0.00002 -0.00009 2.08100 A79 2.11975 0.00008 0.00015 0.00037 0.00052 2.12027 A80 2.08234 -0.00005 -0.00003 -0.00040 -0.00043 2.08191 A81 2.08073 -0.00015 -0.00019 0.00003 -0.00016 2.08057 A82 2.05048 0.00013 0.00001 0.00027 0.00028 2.05076 A83 2.15197 0.00002 0.00018 -0.00030 -0.00012 2.15185 A84 3.14162 -0.00001 0.00034 -0.00191 -0.00156 3.14005 A85 3.13900 0.00018 0.00056 0.00585 0.00641 3.14541 D1 -0.00220 0.00018 0.00115 0.00478 0.00593 0.00374 D2 3.11001 0.00013 0.00163 0.00311 0.00474 3.11475 D3 0.00923 -0.00016 -0.00105 -0.00475 -0.00580 0.00343 D4 -3.11345 -0.00005 -0.00047 -0.00149 -0.00196 -3.11542 D5 1.28803 0.00000 -0.00685 -0.00546 -0.01231 1.27572 D6 -0.81073 -0.00010 -0.00708 -0.00616 -0.01324 -0.82397 D7 -2.91157 -0.00023 -0.00746 -0.00540 -0.01286 -2.92443 D8 0.00106 -0.00002 0.00012 -0.00042 -0.00030 0.00076 D9 3.12253 -0.00001 -0.00218 0.00223 0.00004 3.12257 D10 -0.00143 0.00000 -0.00021 0.00018 -0.00003 -0.00146 D11 -3.12847 -0.00007 -0.00051 -0.00204 -0.00255 -3.13101 D12 -3.12069 -0.00002 0.00239 -0.00279 -0.00040 -3.12109 D13 0.03546 -0.00009 0.00209 -0.00500 -0.00292 0.03254 D14 -1.53829 -0.00015 -0.00480 0.00052 -0.00428 -1.54256 D15 2.59795 0.00007 -0.00393 0.00206 -0.00188 2.59608 D16 0.56192 -0.00001 -0.00409 0.00155 -0.00254 0.55938 D17 1.57873 -0.00013 -0.00765 0.00377 -0.00388 1.57485 D18 -0.56821 0.00008 -0.00678 0.00530 -0.00148 -0.56970 D19 -2.60424 0.00001 -0.00694 0.00479 -0.00215 -2.60639 D20 -0.00038 0.00004 0.00000 0.00055 0.00055 0.00017 D21 3.13435 -0.00001 -0.00034 0.00013 -0.00021 3.13414 D22 -0.00044 -0.00004 -0.00011 -0.00045 -0.00057 -0.00101 D23 -3.13504 0.00001 0.00022 -0.00002 0.00020 -3.13484 D24 0.00110 0.00002 0.00019 0.00015 0.00034 0.00144 D25 3.12752 0.00009 0.00050 0.00246 0.00296 3.13048 D26 -0.00550 -0.00015 -0.00092 -0.00344 -0.00436 -0.00986 D27 -3.11729 -0.00009 -0.00136 -0.00178 -0.00314 -3.12042 D28 0.01299 0.00002 0.00009 -0.00034 -0.00025 0.01274 D29 -3.14116 0.00004 0.00039 0.00065 0.00104 -3.14012 D30 0.93355 0.00007 0.00325 0.00222 0.00548 0.93902 D31 3.04380 0.00014 0.00267 0.00349 0.00616 3.04996 D32 -1.11947 0.00016 0.00298 0.00205 0.00503 -1.11444 D33 3.06104 -0.00008 0.00330 0.00034 0.00364 3.06468 D34 -1.11190 0.00000 0.00271 0.00161 0.00433 -1.10757 D35 1.00803 0.00001 0.00302 0.00017 0.00319 1.01121 D36 -1.13590 -0.00005 0.00284 0.00120 0.00404 -1.13186 D37 0.97435 0.00002 0.00225 0.00247 0.00472 0.97907 D38 3.09427 0.00004 0.00256 0.00103 0.00359 3.09786 D39 -1.07400 0.00017 0.00415 0.00521 0.00936 -1.06464 D40 1.06241 0.00017 0.00432 0.00437 0.00869 1.07110 D41 3.12512 0.00020 0.00417 0.00540 0.00957 3.13469 D42 3.10554 -0.00013 0.00331 0.00404 0.00735 3.11289 D43 -1.04124 -0.00013 0.00348 0.00320 0.00668 -1.03456 D44 1.02147 -0.00010 0.00332 0.00423 0.00756 1.02903 D45 0.99123 0.00014 0.00417 0.00503 0.00920 1.00043 D46 3.12764 0.00015 0.00433 0.00419 0.00852 3.13617 D47 -1.09283 0.00018 0.00418 0.00522 0.00940 -1.08343 D48 -0.00783 -0.00003 0.00008 0.00131 0.00139 -0.00644 D49 -3.13815 0.00001 0.00024 0.00287 0.00311 -3.13504 D50 2.07174 0.00012 0.00098 0.00191 0.00289 2.07463 D51 -1.05858 0.00016 0.00113 0.00347 0.00460 -1.05397 D52 -2.10569 0.00000 0.00091 0.00094 0.00185 -2.10384 D53 1.04718 0.00004 0.00107 0.00250 0.00357 1.05074 D54 1.01072 0.00010 0.00091 -0.00225 -0.00134 1.00938 D55 3.10456 0.00009 0.00100 -0.00224 -0.00124 3.10333 D56 -1.09102 0.00015 0.00096 -0.00129 -0.00033 -1.09135 D57 -1.13974 -0.00012 0.00139 -0.00244 -0.00105 -1.14079 D58 0.95410 -0.00013 0.00148 -0.00242 -0.00095 0.95315 D59 3.04170 -0.00008 0.00144 -0.00148 -0.00005 3.04166 D60 3.08468 -0.00003 0.00130 -0.00310 -0.00180 3.08287 D61 -1.10467 -0.00003 0.00139 -0.00308 -0.00170 -1.10637 D62 0.98293 0.00002 0.00135 -0.00214 -0.00080 0.98214 D63 2.37047 0.00002 0.00469 -0.00980 -0.00511 2.36537 D64 -0.80358 -0.00004 0.00519 -0.01163 -0.00644 -0.81002 D65 -1.75220 -0.00003 0.00410 -0.01004 -0.00594 -1.75814 D66 1.35693 -0.00010 0.00460 -0.01187 -0.00727 1.34966 D67 0.31244 -0.00003 0.00431 -0.00977 -0.00547 0.30697 D68 -2.86161 -0.00009 0.00481 -0.01160 -0.00680 -2.86841 D69 -0.01438 0.00012 0.00078 0.00395 0.00473 -0.00965 D70 3.14077 0.00010 0.00045 0.00288 0.00334 -3.13908 D71 3.10630 0.00000 0.00015 0.00035 0.00050 3.10680 D72 -0.02173 -0.00002 -0.00018 -0.00071 -0.00089 -0.02263 D73 2.87728 0.00000 0.00086 -0.00046 0.00040 2.87768 D74 -0.26572 0.00000 0.00084 -0.00062 0.00022 -0.26550 D75 -0.27857 0.00002 0.00120 0.00067 0.00187 -0.27671 D76 2.86161 0.00002 0.00118 0.00050 0.00169 2.86330 D77 3.13130 -0.00001 -0.00009 -0.00057 -0.00066 3.13064 D78 -0.02750 -0.00002 -0.00005 -0.00112 -0.00116 -0.02867 D79 -0.00890 -0.00001 -0.00008 -0.00041 -0.00049 -0.00939 D80 3.11548 -0.00002 -0.00003 -0.00096 -0.00099 3.11450 D81 -3.13434 0.00001 0.00010 0.00054 0.00064 -3.13370 D82 -0.00219 0.00002 -0.00006 0.00143 0.00137 -0.00082 D83 0.00587 0.00001 0.00008 0.00039 0.00046 0.00634 D84 3.13802 0.00002 -0.00008 0.00127 0.00119 3.13922 D85 0.00607 0.00000 0.00000 0.00011 0.00012 0.00618 D86 3.13865 0.00000 0.00007 -0.00014 -0.00007 3.13858 D87 -3.11855 0.00001 -0.00005 0.00066 0.00062 -3.11793 D88 0.01404 0.00001 0.00002 0.00041 0.00043 0.01447 D89 3.13789 0.00000 0.00024 0.00013 0.00037 3.13826 D90 -0.00010 0.00000 0.00006 0.00022 0.00029 0.00019 D91 0.00528 0.00001 0.00018 0.00037 0.00055 0.00583 D92 -3.13271 0.00001 0.00000 0.00046 0.00046 -3.13224 D93 -3.14086 0.00000 -0.00024 -0.00016 -0.00039 -3.14125 D94 0.00453 -0.00001 -0.00010 -0.00064 -0.00074 0.00379 D95 -0.00288 0.00000 -0.00006 -0.00025 -0.00031 -0.00319 D96 -3.14067 -0.00001 0.00007 -0.00073 -0.00066 -3.14133 D97 -0.00007 0.00000 -0.00001 -0.00006 -0.00007 -0.00014 D98 -3.13220 -0.00001 0.00015 -0.00094 -0.00079 -3.13299 D99 3.13771 0.00000 -0.00014 0.00042 0.00028 3.13799 D100 0.00559 -0.00001 0.00002 -0.00046 -0.00044 0.00514 D101 -3.12997 0.00000 0.00014 0.00018 0.00032 -3.12964 D102 0.01356 -0.00001 0.00014 -0.00093 -0.00079 0.01277 D103 0.00099 -0.00004 0.00000 -0.00130 -0.00130 -0.00031 D104 -3.13867 -0.00005 -0.00001 -0.00241 -0.00242 -3.14108 D105 -0.00829 -0.00001 -0.00029 -0.00099 -0.00128 -0.00957 D106 3.13098 0.00000 -0.00045 -0.00008 -0.00053 3.13044 D107 -3.13900 0.00003 -0.00014 0.00051 0.00037 -3.13864 D108 0.00026 0.00003 -0.00031 0.00142 0.00112 0.00138 D109 3.14027 0.00002 0.00004 0.00056 0.00060 3.14087 D110 -0.00172 0.00002 0.00031 0.00047 0.00078 -0.00094 D111 -0.00327 0.00003 0.00004 0.00168 0.00172 -0.00155 D112 3.13793 0.00003 0.00031 0.00158 0.00190 3.13983 D113 -3.14088 0.00001 -0.00003 0.00024 0.00021 -3.14067 D114 0.00080 0.00000 0.00004 -0.00021 -0.00017 0.00063 D115 0.00111 0.00000 -0.00030 0.00033 0.00003 0.00114 D116 -3.14040 -0.00001 -0.00023 -0.00012 -0.00035 -3.14074 D117 0.00016 -0.00001 -0.00001 -0.00025 -0.00025 -0.00010 D118 -3.14103 -0.00001 0.00008 -0.00015 -0.00007 -3.14110 D119 -3.14152 0.00000 -0.00008 0.00021 0.00013 -3.14139 D120 0.00047 0.00000 0.00001 0.00030 0.00031 0.00079 D121 3.13846 -0.00001 0.00015 0.00024 0.00039 3.13885 D122 -0.00084 -0.00001 0.00031 -0.00066 -0.00034 -0.00119 D123 -0.00353 -0.00001 0.00007 0.00015 0.00021 -0.00331 D124 3.14036 -0.00001 0.00023 -0.00075 -0.00052 3.13983 Item Value Threshold Converged? Maximum Force 0.000769 0.000002 NO RMS Force 0.000155 0.000001 NO Maximum Displacement 0.038925 0.000006 NO RMS Displacement 0.011139 0.000004 NO Predicted change in Energy=-1.821829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980241 7.969754 6.704403 2 9 0 -1.990637 10.826862 2.786190 3 9 0 2.386508 9.338155 -0.084731 4 8 0 1.104241 8.428629 4.470570 5 7 0 1.120140 11.244786 5.080013 6 7 0 2.158087 10.971292 5.918275 7 7 0 2.669589 12.719776 4.563078 8 7 0 -0.490252 7.369809 6.503594 9 7 0 3.759959 4.171927 12.010628 10 6 0 3.055163 11.880890 5.566570 11 6 0 1.447818 12.285752 4.284549 12 6 0 -0.097828 10.449645 5.109354 13 6 0 -0.043220 9.200136 4.172248 14 6 0 -1.347582 8.340196 4.379252 15 6 0 -1.374999 7.108513 3.450038 16 6 0 -1.471944 7.888416 5.815675 17 6 0 -2.191678 7.262159 8.067665 18 6 0 -0.870227 7.013999 7.788533 19 6 0 2.978190 4.656911 11.297011 20 6 0 0.119010 6.414606 8.701567 21 6 0 -0.123486 6.330249 10.084736 22 6 0 0.806572 5.752916 10.937915 23 6 0 2.013502 5.249834 10.420500 24 6 0 2.270964 5.334937 9.041688 25 6 0 1.331144 5.911644 8.196964 26 6 0 0.079083 9.647421 2.712277 27 6 0 1.192319 9.282960 1.946227 28 6 0 1.296660 9.707669 0.627870 29 6 0 0.329470 10.493492 0.015252 30 6 0 -0.785530 10.864910 0.766070 31 6 0 -0.887464 10.440524 2.083779 32 1 0 4.017867 11.945353 6.055478 33 1 0 0.776873 12.691866 3.541247 34 1 0 0.928232 7.983300 5.324315 35 1 0 -2.205333 8.975260 4.145445 36 1 0 -2.742658 7.053968 8.972736 37 1 0 -1.039109 6.733089 10.503601 38 1 0 0.609253 5.696332 12.002583 39 1 0 3.200851 4.947473 8.640311 40 1 0 1.528541 5.968832 7.133252 41 1 0 1.968622 8.670040 2.384100 42 1 0 0.446681 10.804262 -1.016370 43 1 0 -1.574248 11.476904 0.343579 44 1 0 -0.935462 11.092297 4.836466 45 1 0 -0.229507 10.125442 6.141827 46 1 0 -0.495323 6.483672 3.619968 47 1 0 -2.269725 6.510550 3.641794 48 1 0 -1.388250 7.415603 2.401867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.949220 0.000000 3 F 8.761670 5.442227 0.000000 4 O 4.677987 4.262268 4.818943 0.000000 5 N 5.493414 3.887573 5.649204 2.881391 0.000000 6 N 6.002470 5.200262 6.225383 3.109916 1.361916 7 N 7.685607 5.334619 5.754791 4.568677 2.200820 8 N 2.569105 5.293531 7.453600 2.792256 4.431184 9 N 9.381354 12.745501 13.223993 9.056756 10.248288 10 C 7.281328 5.856755 6.232961 4.114051 2.094201 11 C 6.640123 4.024477 5.353511 3.876861 1.350461 12 C 4.123390 3.020283 5.863945 2.436703 1.454839 13 C 4.068383 2.891337 4.903519 1.414527 2.521515 14 C 2.865158 3.022396 5.904785 2.455116 3.875223 15 C 3.729535 3.826987 5.622707 2.988448 5.098165 16 C 1.752545 4.252210 7.197512 2.955988 4.304104 17 C 1.726558 6.375069 9.577635 5.016256 5.979592 18 C 2.557531 6.388794 8.831552 4.112004 5.403444 19 C 8.220090 11.627194 12.321047 8.021088 9.246811 20 C 4.001563 7.675305 9.533505 4.788351 6.119522 21 C 4.719711 8.773515 10.897964 6.117955 7.123660 22 C 6.097290 10.000997 11.698242 7.005327 8.035793 23 C 6.792997 10.267379 11.278891 6.806847 8.078264 24 C 6.322999 9.351671 9.966475 5.641568 7.207328 25 C 5.005157 8.029326 9.024480 4.502522 6.180802 26 C 5.301990 2.383336 3.639108 2.372340 3.039991 27 C 6.463359 3.635984 2.356676 2.666449 3.697916 28 C 7.631284 4.088675 1.353554 4.054542 4.713328 29 C 7.878337 3.629343 2.361399 4.971297 5.180869 30 C 6.961501 2.352577 3.621694 4.819753 4.731383 31 C 5.642214 1.363682 4.078792 3.702888 3.695230 32 H 8.074652 6.931190 6.867385 4.834097 3.136741 33 H 6.813208 3.421617 5.194807 4.375615 2.140018 34 H 4.144995 4.800805 5.763678 0.978866 3.276248 35 H 2.856535 2.306968 6.253885 3.370132 4.133151 36 H 2.457732 7.285165 10.656621 6.079295 6.901990 37 H 4.441985 8.787651 11.429522 6.623161 7.377877 38 H 6.791438 10.863871 12.748517 8.027558 8.886412 39 H 7.147574 9.787211 9.801408 5.822453 7.527365 40 H 4.951435 7.408241 8.011724 3.649727 5.676114 41 H 6.606562 4.526510 2.591550 2.271297 3.823243 42 H 8.910026 4.516690 2.603911 6.015192 6.149268 43 H 7.398446 2.561695 4.521646 5.787775 5.454119 44 H 4.173797 2.321096 6.191178 3.374818 2.075589 45 H 3.539777 3.854072 6.799513 2.729680 2.049860 46 H 4.230484 4.668453 5.493434 2.658004 5.235423 47 H 3.466076 4.409139 6.600215 3.968569 5.997720 48 H 4.620967 3.485292 4.912044 3.393857 5.303501 6 7 8 9 10 6 N 0.000000 7 N 2.270547 0.000000 8 N 4.508545 6.509404 0.000000 9 N 9.268988 11.389496 7.656251 0.000000 10 C 1.325069 1.363595 5.813590 10.072276 0.000000 11 C 2.213898 1.326153 5.731210 11.439950 2.095483 12 C 2.452676 3.620843 3.403424 10.095537 3.492686 13 C 3.321349 4.460936 2.997517 10.059188 4.327881 14 C 4.645532 5.945769 2.487869 10.084609 5.773248 15 C 5.787569 7.005985 3.189867 10.405529 6.847015 16 C 4.763588 6.485625 1.306102 8.919784 6.041240 17 C 6.107209 8.105530 2.313603 7.779363 7.424115 18 C 5.322474 7.449144 1.386380 6.880558 6.635694 19 C 8.335154 10.509561 6.508976 1.164311 9.221158 20 C 5.715588 7.961639 2.472792 5.407033 6.951939 21 C 6.641104 8.894719 3.746970 4.842371 7.831171 22 C 7.365788 9.625306 4.894824 3.517490 8.453376 23 C 7.281897 9.515244 5.109328 2.596248 8.283514 24 C 6.444917 8.645964 4.266959 3.519134 7.452577 25 C 5.610374 7.832446 2.882921 4.844563 6.747081 26 C 4.043923 4.424426 4.459343 11.401281 4.689607 27 C 4.422707 4.565298 5.221186 11.576166 4.829732 28 C 5.507012 5.142333 6.571360 12.894940 5.675031 29 C 6.198210 5.578102 7.247615 13.986404 6.338091 30 C 5.934763 5.458539 6.724738 13.852711 6.231206 31 C 4.925490 4.898422 5.396464 12.626804 5.454245 32 H 2.103901 2.155189 6.438908 9.795738 1.081659 33 H 3.243206 2.151114 6.221366 12.378150 3.154397 34 H 3.285336 5.103529 1.944008 8.200733 4.446766 35 H 5.115320 6.161224 3.328639 10.978061 6.175361 36 H 6.977999 8.991045 3.357046 7.734273 8.277431 37 H 7.014958 9.213287 4.087384 5.644620 8.224183 38 H 8.200177 10.436473 5.852207 3.500118 9.254917 39 H 6.692028 8.792880 4.904846 3.503300 7.585603 40 H 5.186243 7.313209 2.536677 5.656579 6.303768 41 H 4.221617 4.651845 4.970603 10.775526 4.649542 42 H 7.144656 6.304027 8.320046 14.988942 7.162290 43 H 6.727794 6.112206 7.482584 14.762673 6.991015 44 H 3.279481 3.964823 4.102979 11.018489 4.132797 45 H 2.542841 4.198544 2.791482 9.262991 3.768497 46 H 5.697502 7.056565 3.016714 9.687867 6.747234 47 H 6.684767 7.987495 3.477751 10.576561 7.803829 48 H 6.130624 7.019340 4.199126 11.373380 7.049684 11 12 13 14 15 11 C 0.000000 12 C 2.537836 0.000000 13 C 3.428824 1.562826 0.000000 14 C 4.836387 2.558263 1.575977 0.000000 15 C 5.955544 3.943052 2.582655 1.543125 0.000000 16 C 5.495991 2.991150 2.542186 1.510921 2.492767 17 C 7.265974 4.826581 4.852412 3.934342 4.691806 18 C 6.741114 4.424734 4.305886 3.689155 4.368783 19 C 10.474535 9.016916 8.973967 8.951776 9.302451 20 C 7.466333 5.406714 5.319796 4.953907 5.503828 21 C 8.460448 6.459452 6.572687 6.171778 6.796410 22 C 9.346466 7.539850 7.640663 7.372276 7.916135 23 C 9.352756 7.726838 7.673047 7.572576 7.970192 24 C 8.462965 6.872749 6.633752 6.622973 6.906892 25 C 7.479964 5.671751 5.376002 5.258171 5.593658 26 C 3.362479 2.533937 1.531841 2.554019 3.017400 27 C 3.814419 3.609848 2.547270 3.641361 3.685212 28 C 4.476680 4.751718 3.823020 4.789036 4.675255 29 C 4.763381 5.112180 4.369472 5.147202 5.114788 30 C 4.402991 4.416955 3.863230 4.443554 4.654211 31 C 3.701593 3.126933 2.571577 3.145199 3.634096 32 H 3.139620 4.480093 5.251210 6.677943 7.698463 33 H 1.080552 2.872563 3.641826 4.914529 5.984372 34 H 4.456701 2.679901 1.936923 2.489949 3.095648 35 H 4.931959 2.746727 2.173940 1.092569 2.158191 36 H 8.179899 5.783726 5.910812 4.969982 5.689786 37 H 8.700199 6.617908 6.867615 6.339211 7.071528 38 H 10.182912 8.403009 8.603285 8.302674 8.892555 39 H 8.711838 7.322762 6.969414 7.096156 7.248960 40 H 6.930015 5.178700 4.656104 4.634649 4.826539 41 H 4.117805 3.855414 2.743353 3.884152 3.841145 42 H 5.594357 6.160092 5.452979 6.197075 6.076667 43 H 5.031736 5.093887 4.710247 5.116344 5.364013 44 H 2.721942 1.090458 2.194893 2.820096 4.240980 45 H 3.306031 1.090160 2.184064 2.746609 4.202349 46 H 6.154802 4.255022 2.808662 2.179344 1.092306 47 H 6.898277 4.731527 3.531654 2.177567 1.093099 48 H 5.941895 4.266273 2.850949 2.183249 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.445746 0.000000 18 C 2.240276 1.373219 0.000000 19 C 7.764751 6.628993 5.716258 0.000000 20 C 3.609934 2.541547 1.473599 4.242727 0.000000 21 C 4.740370 3.035532 2.509519 3.726938 1.406797 22 C 5.999111 4.416521 3.784256 2.458883 2.431425 23 C 6.349398 5.221956 4.284323 1.431940 2.810787 24 C 5.562083 4.957629 3.775808 2.458937 2.431517 25 C 4.175580 3.775035 2.495604 3.727923 1.406010 26 C 3.889841 6.286971 5.796937 10.344452 6.806194 27 C 4.900579 7.280596 6.598092 10.584273 7.417147 28 C 6.155337 8.573189 7.951500 11.923435 8.798620 29 C 6.608814 9.035433 8.600584 12.975342 9.598629 30 C 5.901627 8.262588 8.009475 12.790840 9.143058 31 C 4.558719 6.899990 6.654741 11.544570 7.811281 32 H 6.830392 8.033657 7.156479 9.037477 7.265812 33 H 5.770904 7.666973 7.279462 11.382363 8.152649 34 H 2.451791 4.216616 3.200995 7.137247 3.810704 35 H 2.123384 4.280036 4.347544 9.831681 5.719944 36 H 3.504006 1.079851 2.215837 6.623915 2.944735 37 H 4.847553 2.746291 2.734780 4.591155 2.165640 38 H 6.885815 5.077462 4.656536 2.681434 3.413644 39 H 6.201832 5.896191 4.644322 2.681802 3.413792 40 H 3.797857 4.047944 2.697379 4.599947 2.155250 41 H 4.921802 7.182836 6.325301 9.826720 6.958336 42 H 7.672035 10.100848 9.676087 13.993493 10.668400 43 H 6.544582 8.820816 8.708646 13.682642 9.917154 44 H 3.392862 5.166108 5.035024 9.923180 6.158872 45 H 2.579594 3.969554 3.578162 8.171296 4.521508 46 H 2.783563 4.823450 4.218854 8.622027 5.119065 47 H 2.694574 4.489915 4.405394 9.464616 5.596121 48 H 3.447411 5.724535 5.426399 10.285902 6.554391 21 22 23 24 25 21 C 0.000000 22 C 1.387888 0.000000 23 C 2.418005 1.406233 0.000000 24 C 2.794993 2.432043 1.405224 0.000000 25 C 2.419683 2.795208 2.418206 1.389032 0.000000 26 C 8.086892 9.130035 9.082811 7.966386 6.753183 27 C 8.757007 9.667496 9.420921 8.191210 7.103292 28 C 10.141800 11.053384 10.783403 9.532177 8.467714 29 C 10.905608 11.916596 11.772897 10.576230 9.430647 30 C 10.384556 11.494943 11.513978 10.411946 9.177872 31 C 9.027366 10.160666 10.240106 9.189950 7.924897 32 H 8.056992 8.514510 8.240199 7.461013 6.943348 33 H 9.170500 10.142022 10.209663 9.306534 8.243442 34 H 5.147844 6.041682 5.883940 4.757690 3.564576 35 H 6.826811 8.098933 8.429335 7.567191 6.189282 36 H 2.936048 4.260481 5.288854 5.300588 4.301465 37 H 1.084478 2.134456 3.394905 3.879253 3.407851 38 H 2.148696 1.084276 2.162004 3.414498 3.879462 39 H 3.879387 3.414718 2.161086 1.084399 2.149880 40 H 3.401628 3.878572 3.399727 2.143628 1.083382 41 H 8.315728 9.111955 8.734046 7.452369 6.465641 42 H 11.982339 12.982702 12.810488 11.593363 10.469265 43 H 11.112287 12.274865 12.377104 11.321065 10.054307 44 H 7.133074 8.292849 8.603034 7.817432 6.577964 45 H 5.473688 6.572283 6.863650 6.132739 4.941185 46 H 6.477270 7.468687 7.352809 6.194109 4.961057 47 H 6.793405 7.954307 8.117037 7.152537 5.837338 48 H 7.861558 8.969163 8.975575 7.861694 6.575724 26 27 28 29 30 26 C 0.000000 27 C 1.399628 0.000000 28 C 2.414721 1.389003 0.000000 29 C 2.837688 2.436916 1.388623 0.000000 30 C 2.453071 2.794140 2.386172 1.394598 0.000000 31 C 1.399369 2.384192 2.725279 2.400529 1.388111 32 H 5.654334 5.653141 6.470790 7.224714 7.226189 33 H 3.231524 3.786467 4.202782 4.179194 3.671577 34 H 3.211401 3.629096 5.016552 5.903028 5.658468 35 H 2.779267 4.058974 5.017341 5.078262 4.123930 36 H 7.340407 8.356093 9.643393 10.074961 9.257592 37 H 8.393355 9.203790 10.575160 11.225823 10.580915 38 H 10.109499 10.692716 12.080872 12.914610 12.446640 39 H 8.183919 8.224440 9.512341 10.648699 10.625957 40 H 5.931102 6.164554 7.506842 8.519170 8.358679 41 H 2.152517 1.081689 2.147685 3.409287 3.875671 42 H 3.921252 3.412817 2.151396 1.083771 2.167744 43 H 3.419246 3.877598 3.384247 2.167727 1.084026 44 H 2.762091 4.019283 4.961033 5.020232 4.079499 45 H 3.476427 4.509371 5.736501 6.163022 5.454790 46 H 3.341131 3.672268 4.749528 5.454624 5.236812 47 H 4.027514 4.748363 5.659012 5.980924 5.425226 48 H 2.688946 3.217758 3.950870 4.256747 3.864819 31 32 33 34 35 31 C 0.000000 32 H 6.488541 0.000000 33 H 3.156386 4.169254 0.000000 34 H 4.453737 5.077234 5.037146 0.000000 35 H 2.852059 7.155270 4.803308 3.491840 0.000000 36 H 7.897356 8.839725 8.583361 5.258334 5.223296 37 H 9.201166 8.516249 9.342333 5.679652 6.842043 38 H 11.096404 9.275612 10.979973 7.066204 8.967044 39 H 9.480297 7.504612 9.583932 5.037545 8.102697 40 H 7.164516 6.563318 7.659419 2.773212 5.648665 41 H 3.373727 5.329737 4.351361 3.193570 4.540638 42 H 3.394580 8.004155 4.944082 6.956581 6.084633 43 H 2.138704 8.007309 4.150782 6.578405 4.594636 44 H 2.829204 5.171959 2.677370 3.657487 2.563577 45 H 4.123097 4.621657 3.789769 2.568551 3.035185 46 H 4.262666 7.492032 6.337693 2.679588 3.067290 47 H 4.447780 8.654292 6.892064 3.902153 2.516467 48 H 3.082549 7.943148 5.815918 3.772144 2.477946 36 37 38 39 40 36 H 0.000000 37 H 2.312702 0.000000 38 H 4.717887 2.457420 0.000000 39 H 6.314517 4.963621 4.310690 0.000000 40 H 4.775392 4.305364 4.962835 2.472048 0.000000 41 H 8.259418 8.872684 10.159038 7.383499 5.481300 42 H 11.136375 12.308198 13.986084 11.624927 9.537723 43 H 9.766776 11.225694 13.195267 11.587528 9.277167 44 H 6.056632 7.150513 9.102517 8.326894 6.131593 45 H 4.874826 5.584674 7.393849 6.694859 4.620721 46 H 5.833342 6.909581 8.491657 6.420705 4.087083 47 H 5.379397 6.974836 8.879993 7.573347 5.187539 48 H 6.718744 8.137924 9.955886 8.128327 5.743416 41 42 43 44 45 41 H 0.000000 42 H 4.293531 0.000000 43 H 4.959248 2.527066 0.000000 44 H 4.507231 6.020712 4.554340 0.000000 45 H 4.590259 7.222036 6.103643 1.771199 0.000000 46 H 3.518323 6.407067 6.068869 4.786754 4.437670 47 H 4.920242 6.892991 6.002215 4.919340 4.845627 48 H 3.583646 5.151148 4.556897 4.432873 4.761639 46 47 48 46 H 0.000000 47 H 1.774740 0.000000 48 H 1.774707 1.770180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268326 0.0712743 0.0648212 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1715295286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.006801 0.002928 -0.003874 Rot= 1.000000 -0.000096 -0.000031 0.000143 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 6.66D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1107 312. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3669 3595. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44444935 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 0.000122804 0.000201620 0.000128233 2 9 -0.000065090 0.000032959 -0.000012987 3 9 -0.000157197 0.000055461 0.000098950 4 8 -0.000157040 -0.000046880 -0.000006446 5 7 -0.000093886 -0.000267976 -0.000049052 6 7 0.000027519 0.000116586 -0.000116932 7 7 -0.000137457 -0.000116553 0.000020971 8 7 0.000158649 0.000044916 0.000007568 9 7 0.000117867 0.000089035 -0.000002122 10 6 0.000235321 -0.000002460 0.000120443 11 6 0.000027465 0.000238630 -0.000041730 12 6 0.000024571 0.000215563 0.000077321 13 6 0.000207075 -0.000052421 0.000214635 14 6 -0.000110990 -0.000133305 -0.000011958 15 6 0.000020575 0.000004541 -0.000052756 16 6 -0.000130219 -0.000114828 -0.000104240 17 6 -0.000080177 -0.000220203 0.000079345 18 6 -0.000078181 0.000182958 -0.000018513 19 6 -0.000266071 -0.000165750 -0.000023396 20 6 -0.000047263 0.000036448 0.000053573 21 6 -0.000023383 -0.000033807 0.000129760 22 6 -0.000130955 0.000076456 0.000062225 23 6 0.000148483 0.000061845 -0.000059253 24 6 0.000004156 0.000033247 -0.000101508 25 6 0.000167360 -0.000075858 -0.000059906 26 6 0.000148899 0.000028189 0.000040842 27 6 -0.000066540 0.000003278 0.000041808 28 6 0.000242654 -0.000109343 -0.000172234 29 6 -0.000121827 0.000074575 0.000076339 30 6 -0.000014571 0.000025226 -0.000040971 31 6 0.000049018 -0.000074158 -0.000117458 32 1 -0.000010912 -0.000007126 -0.000000097 33 1 0.000014802 -0.000057044 0.000019931 34 1 -0.000095829 0.000123446 -0.000191370 35 1 0.000029726 -0.000102290 0.000014881 36 1 0.000008057 -0.000026989 -0.000024010 37 1 0.000040552 -0.000031243 0.000008242 38 1 -0.000026216 0.000017233 -0.000013007 39 1 0.000000125 0.000002196 -0.000028418 40 1 0.000006657 -0.000016598 0.000033609 41 1 -0.000007282 -0.000003191 0.000016197 42 1 0.000007644 -0.000012822 0.000015855 43 1 0.000023752 -0.000015211 0.000013258 44 1 0.000013204 -0.000110028 0.000049996 45 1 -0.000046777 0.000043069 -0.000055169 46 1 -0.000039738 0.000040045 0.000009503 47 1 0.000057468 0.000058125 -0.000020793 48 1 0.000003198 -0.000009562 -0.000009158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267976 RMS 0.000095517 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 0.000288129 RMS 0.000059665 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.60D-05 DEPred=-1.82D-05 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 7.1352D-01 1.3421D-01 Trust test= 8.78D-01 RLast= 4.47D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00229 0.00258 0.00479 0.00683 0.00872 Eigenvalues --- 0.00984 0.01106 0.01174 0.01493 0.01535 Eigenvalues --- 0.01636 0.01716 0.01737 0.01748 0.01895 Eigenvalues --- 0.02014 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 0.02416 Eigenvalues --- 0.02468 0.02845 0.02965 0.04338 0.04436 Eigenvalues --- 0.05051 0.05380 0.05480 0.05562 0.05760 Eigenvalues --- 0.05889 0.06839 0.07907 0.09660 0.12732 Eigenvalues --- 0.15726 0.15948 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16044 0.16541 0.17875 Eigenvalues --- 0.18317 0.19050 0.20431 0.21971 0.22142 Eigenvalues --- 0.22350 0.22788 0.22839 0.23472 0.23699 Eigenvalues --- 0.23764 0.24013 0.24524 0.24860 0.24995 Eigenvalues --- 0.24999 0.25000 0.25005 0.25134 0.25322 Eigenvalues --- 0.26615 0.26854 0.28232 0.28689 0.29019 Eigenvalues --- 0.29655 0.31506 0.32271 0.34296 0.34352 Eigenvalues --- 0.34504 0.34638 0.34851 0.34883 0.35212 Eigenvalues --- 0.35266 0.35359 0.35388 0.35438 0.35466 Eigenvalues --- 0.35554 0.35693 0.35812 0.35821 0.35949 Eigenvalues --- 0.36941 0.37808 0.40579 0.41134 0.41863 Eigenvalues --- 0.42408 0.42610 0.43161 0.44761 0.45361 Eigenvalues --- 0.45896 0.46079 0.46213 0.46397 0.46527 Eigenvalues --- 0.47206 0.47518 0.47939 0.49215 0.50544 Eigenvalues --- 0.51405 0.52636 0.52849 0.54062 0.58377 Eigenvalues --- 0.61809 0.63694 1.25306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.30714126D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86417 0.14077 -0.00779 -0.01506 0.01790 Iteration 1 RMS(Cart)= 0.00364533 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31183 0.00004 -0.00004 0.00012 0.00008 3.31191 R2 3.26272 0.00000 -0.00009 0.00035 0.00026 3.26298 R3 2.57699 0.00005 -0.00009 0.00041 0.00032 2.57731 R4 2.55785 -0.00019 0.00019 -0.00093 -0.00074 2.55711 R5 2.67307 -0.00029 0.00019 -0.00117 -0.00098 2.67209 R6 1.84979 -0.00021 -0.00005 0.00000 -0.00006 1.84973 R7 2.57365 0.00006 -0.00002 0.00011 0.00009 2.57374 R8 2.55200 0.00008 -0.00008 0.00045 0.00037 2.55237 R9 2.74925 -0.00001 0.00023 -0.00085 -0.00062 2.74863 R10 2.50402 0.00000 0.00001 -0.00001 0.00000 2.50401 R11 2.57682 0.00003 0.00004 -0.00013 -0.00009 2.57673 R12 2.50607 -0.00002 0.00012 -0.00051 -0.00040 2.50567 R13 2.46818 0.00006 0.00004 -0.00003 0.00001 2.46818 R14 2.61988 0.00005 0.00003 -0.00007 -0.00004 2.61984 R15 2.20023 0.00004 0.00005 -0.00015 -0.00011 2.20012 R16 2.04404 -0.00001 -0.00003 0.00009 0.00005 2.04409 R17 2.04195 -0.00004 -0.00006 0.00016 0.00010 2.04204 R18 2.95331 0.00006 0.00007 -0.00007 0.00000 2.95331 R19 2.06067 -0.00009 -0.00009 0.00016 0.00007 2.06074 R20 2.06010 -0.00006 -0.00008 0.00018 0.00010 2.06021 R21 2.97817 0.00008 0.00000 0.00025 0.00025 2.97842 R22 2.89476 0.00004 0.00002 0.00001 0.00003 2.89479 R23 2.91608 -0.00002 -0.00001 0.00001 -0.00001 2.91608 R24 2.85523 0.00005 0.00000 0.00012 0.00012 2.85534 R25 2.06466 -0.00009 -0.00007 0.00011 0.00004 2.06470 R26 2.06416 -0.00005 -0.00003 0.00003 0.00000 2.06415 R27 2.06566 -0.00008 -0.00008 0.00015 0.00007 2.06573 R28 2.06417 0.00001 -0.00006 0.00025 0.00019 2.06436 R29 2.59501 -0.00003 0.00000 -0.00003 -0.00003 2.59498 R30 2.04062 -0.00002 -0.00003 0.00009 0.00005 2.04068 R31 2.78470 0.00000 0.00000 0.00001 0.00001 2.78470 R32 2.70598 -0.00008 -0.00007 0.00013 0.00006 2.70604 R33 2.65846 0.00007 0.00005 -0.00009 -0.00004 2.65842 R34 2.65697 0.00014 0.00006 -0.00001 0.00004 2.65702 R35 2.62273 -0.00013 -0.00001 -0.00015 -0.00016 2.62257 R36 2.04937 -0.00004 -0.00006 0.00016 0.00010 2.04947 R37 2.65740 0.00012 0.00004 0.00003 0.00007 2.65746 R38 2.04898 -0.00001 -0.00004 0.00016 0.00011 2.04910 R39 2.65549 0.00006 0.00004 -0.00006 -0.00003 2.65546 R40 2.62489 -0.00012 -0.00001 -0.00012 -0.00013 2.62476 R41 2.04922 0.00001 -0.00004 0.00016 0.00013 2.04934 R42 2.04730 -0.00003 -0.00004 0.00007 0.00004 2.04734 R43 2.64491 -0.00004 0.00000 -0.00009 -0.00009 2.64483 R44 2.64442 0.00007 0.00002 0.00005 0.00008 2.64450 R45 2.62484 0.00004 -0.00004 0.00020 0.00016 2.62500 R46 2.04410 0.00000 -0.00001 0.00005 0.00004 2.04414 R47 2.62412 0.00006 -0.00002 0.00013 0.00011 2.62423 R48 2.63541 -0.00008 -0.00002 -0.00003 -0.00005 2.63536 R49 2.04803 -0.00002 -0.00003 0.00008 0.00005 2.04808 R50 2.62315 -0.00003 0.00002 -0.00011 -0.00010 2.62305 R51 2.04851 -0.00003 -0.00004 0.00010 0.00006 2.04857 A1 1.55911 0.00008 0.00000 0.00021 0.00021 1.55931 A2 1.86107 -0.00024 -0.00006 -0.00081 -0.00087 1.86020 A3 1.90967 -0.00009 0.00009 -0.00051 -0.00042 1.90925 A4 2.11282 0.00007 -0.00005 0.00042 0.00036 2.11318 A5 2.26050 0.00002 -0.00004 0.00013 0.00008 2.26058 A6 1.78722 0.00014 -0.00011 0.00067 0.00056 1.78778 A7 1.78618 0.00013 -0.00014 0.00072 0.00058 1.78677 A8 1.96499 -0.00004 -0.00005 0.00012 0.00007 1.96505 A9 2.01109 -0.00015 0.00014 -0.00077 -0.00064 2.01045 A10 2.12174 0.00007 -0.00009 0.00041 0.00032 2.12206 A11 2.15033 0.00008 -0.00005 0.00036 0.00031 2.15064 A12 1.93062 -0.00002 0.00002 -0.00011 -0.00009 1.93053 A13 2.14627 -0.00002 -0.00001 -0.00001 -0.00002 2.14625 A14 2.20623 0.00005 -0.00001 0.00013 0.00012 2.20635 A15 1.97755 -0.00010 0.00009 -0.00042 -0.00033 1.97722 A16 1.89224 0.00008 0.00007 0.00020 0.00027 1.89251 A17 1.85747 0.00004 -0.00011 0.00050 0.00039 1.85786 A18 1.92621 0.00001 0.00016 -0.00051 -0.00035 1.92586 A19 1.91171 0.00002 -0.00017 0.00042 0.00025 1.91196 A20 1.89599 -0.00004 -0.00005 -0.00016 -0.00021 1.89578 A21 1.91554 0.00004 -0.00021 0.00081 0.00060 1.91614 A22 1.92418 -0.00010 0.00001 -0.00076 -0.00075 1.92344 A23 1.87077 -0.00003 0.00003 -0.00079 -0.00075 1.87002 A24 1.90560 0.00007 -0.00002 0.00079 0.00077 1.90637 A25 1.91859 -0.00001 0.00020 -0.00011 0.00009 1.91868 A26 1.92900 0.00003 -0.00001 0.00003 0.00002 1.92903 A27 1.95103 -0.00011 0.00007 -0.00078 -0.00071 1.95032 A28 1.93494 -0.00008 -0.00010 0.00000 -0.00010 1.93484 A29 1.88021 0.00009 0.00004 0.00029 0.00033 1.88054 A30 1.90959 0.00015 0.00007 0.00021 0.00029 1.90987 A31 1.89772 -0.00003 -0.00001 -0.00010 -0.00011 1.89761 A32 1.88876 -0.00002 -0.00007 0.00041 0.00034 1.88909 A33 1.92687 -0.00003 0.00009 -0.00046 -0.00037 1.92650 A34 1.92361 0.00000 -0.00008 0.00028 0.00020 1.92381 A35 1.93226 0.00003 -0.00001 0.00015 0.00014 1.93241 A36 1.89544 0.00002 -0.00001 0.00009 0.00007 1.89552 A37 1.89639 0.00000 0.00006 -0.00022 -0.00016 1.89623 A38 1.88830 -0.00001 -0.00004 0.00016 0.00012 1.88842 A39 1.98036 -0.00006 0.00003 -0.00023 -0.00019 1.98016 A40 2.14012 0.00012 -0.00001 0.00058 0.00056 2.14068 A41 2.16227 -0.00007 -0.00001 -0.00026 -0.00028 2.16200 A42 1.93165 -0.00009 0.00003 -0.00039 -0.00036 1.93129 A43 2.10338 0.00005 -0.00007 0.00046 0.00039 2.10377 A44 2.24789 0.00004 0.00005 -0.00003 0.00002 2.24791 A45 1.98861 0.00010 -0.00001 0.00027 0.00026 1.98887 A46 2.08824 -0.00006 0.00004 -0.00031 -0.00027 2.08798 A47 2.20627 -0.00004 -0.00003 0.00002 -0.00001 2.20626 A48 2.11515 0.00000 -0.00006 0.00021 0.00015 2.11530 A49 2.09657 -0.00005 0.00002 -0.00024 -0.00022 2.09635 A50 2.07147 0.00006 0.00003 0.00003 0.00006 2.07153 A51 2.11045 -0.00003 -0.00002 -0.00001 -0.00003 2.11042 A52 2.09787 0.00004 0.00005 -0.00003 0.00002 2.09789 A53 2.07473 -0.00001 -0.00003 0.00004 0.00001 2.07473 A54 2.09183 -0.00004 -0.00006 0.00014 0.00007 2.09191 A55 2.09829 -0.00002 -0.00005 0.00011 0.00006 2.09835 A56 2.09302 0.00005 0.00012 -0.00025 -0.00013 2.09289 A57 2.09569 -0.00006 -0.00004 0.00001 -0.00004 2.09566 A58 2.09700 -0.00002 -0.00008 0.00026 0.00018 2.09718 A59 2.09049 0.00008 0.00013 -0.00027 -0.00014 2.09035 A60 2.09196 -0.00005 -0.00010 0.00026 0.00016 2.09212 A61 2.09284 0.00005 0.00012 -0.00028 -0.00017 2.09268 A62 2.09838 0.00000 -0.00002 0.00002 0.00000 2.09838 A63 2.11014 -0.00002 0.00002 -0.00015 -0.00013 2.11001 A64 2.08354 0.00003 0.00005 -0.00009 -0.00004 2.08350 A65 2.08948 -0.00001 -0.00008 0.00024 0.00016 2.08964 A66 2.10495 -0.00008 -0.00004 -0.00016 -0.00020 2.10476 A67 2.13933 0.00011 0.00008 0.00009 0.00017 2.13950 A68 2.03883 -0.00003 -0.00004 0.00007 0.00003 2.03887 A69 2.09395 0.00002 -0.00001 0.00010 0.00009 2.09404 A70 2.09072 -0.00003 0.00005 -0.00030 -0.00026 2.09047 A71 2.09851 0.00001 -0.00004 0.00021 0.00017 2.09868 A72 2.06769 0.00003 -0.00008 0.00036 0.00028 2.06798 A73 2.07492 0.00002 0.00002 -0.00002 0.00000 2.07492 A74 2.14057 -0.00005 0.00006 -0.00034 -0.00028 2.14029 A75 2.06016 0.00004 -0.00004 0.00027 0.00023 2.06039 A76 2.10236 -0.00003 0.00010 -0.00047 -0.00037 2.10199 A77 2.12066 -0.00001 -0.00005 0.00019 0.00014 2.12080 A78 2.08100 -0.00001 0.00001 -0.00008 -0.00007 2.08093 A79 2.12027 0.00001 -0.00006 0.00024 0.00018 2.12046 A80 2.08191 0.00001 0.00005 -0.00016 -0.00011 2.08180 A81 2.08057 0.00005 0.00000 0.00017 0.00018 2.08075 A82 2.05076 -0.00008 -0.00002 -0.00015 -0.00018 2.05059 A83 2.15185 0.00003 0.00002 -0.00002 0.00000 2.15185 A84 3.14005 0.00012 0.00000 0.00534 0.00534 3.14539 A85 3.14541 -0.00024 -0.00082 -0.00818 -0.00900 3.13641 D1 0.00374 -0.00013 -0.00078 -0.00369 -0.00447 -0.00073 D2 3.11475 -0.00006 -0.00049 -0.00050 -0.00099 3.11375 D3 0.00343 0.00013 0.00074 0.00384 0.00458 0.00802 D4 -3.11542 0.00005 0.00026 0.00184 0.00209 -3.11332 D5 1.27572 0.00004 0.00133 -0.00343 -0.00210 1.27362 D6 -0.82397 -0.00001 0.00149 -0.00446 -0.00296 -0.82693 D7 -2.92443 0.00003 0.00147 -0.00358 -0.00210 -2.92654 D8 0.00076 -0.00001 0.00005 -0.00057 -0.00052 0.00024 D9 3.12257 0.00001 -0.00006 0.00090 0.00084 3.12342 D10 -0.00146 0.00001 0.00001 0.00044 0.00045 -0.00101 D11 -3.13101 -0.00001 0.00031 -0.00125 -0.00094 -3.13196 D12 -3.12109 -0.00001 0.00013 -0.00119 -0.00106 -3.12216 D13 0.03254 -0.00003 0.00043 -0.00289 -0.00246 0.03008 D14 -1.54256 0.00002 0.00045 0.00034 0.00079 -1.54177 D15 2.59608 0.00002 0.00014 0.00112 0.00126 2.59734 D16 0.55938 0.00001 0.00022 0.00095 0.00117 0.56055 D17 1.57485 0.00003 0.00032 0.00212 0.00245 1.57730 D18 -0.56970 0.00004 0.00001 0.00291 0.00292 -0.56678 D19 -2.60639 0.00003 0.00009 0.00274 0.00282 -2.60357 D20 0.00017 0.00000 -0.00009 0.00053 0.00044 0.00060 D21 3.13414 0.00000 0.00002 0.00000 0.00002 3.13416 D22 -0.00101 0.00000 0.00009 -0.00028 -0.00018 -0.00119 D23 -3.13484 0.00001 -0.00002 0.00026 0.00025 -3.13460 D24 0.00144 -0.00001 -0.00006 -0.00011 -0.00017 0.00127 D25 3.13048 0.00001 -0.00037 0.00166 0.00128 3.13177 D26 -0.00986 0.00009 0.00059 0.00247 0.00307 -0.00679 D27 -3.12042 0.00002 0.00030 -0.00078 -0.00047 -3.12090 D28 0.01274 0.00002 0.00000 0.00059 0.00059 0.01333 D29 -3.14012 -0.00001 -0.00015 -0.00092 -0.00107 -3.14119 D30 0.93902 0.00001 -0.00081 0.00395 0.00313 0.94215 D31 3.04996 -0.00005 -0.00095 0.00402 0.00306 3.05302 D32 -1.11444 0.00003 -0.00085 0.00449 0.00364 -1.11080 D33 3.06468 0.00004 -0.00055 0.00354 0.00299 3.06767 D34 -1.10757 -0.00001 -0.00068 0.00361 0.00293 -1.10464 D35 1.01121 0.00006 -0.00058 0.00408 0.00350 1.01471 D36 -1.13186 0.00001 -0.00061 0.00329 0.00268 -1.12918 D37 0.97907 -0.00005 -0.00075 0.00336 0.00261 0.98169 D38 3.09786 0.00002 -0.00064 0.00383 0.00319 3.10104 D39 -1.06464 0.00000 -0.00071 0.00294 0.00224 -1.06240 D40 1.07110 0.00007 -0.00064 0.00267 0.00203 1.07313 D41 3.13469 0.00005 -0.00076 0.00334 0.00258 3.13727 D42 3.11289 -0.00003 -0.00043 0.00191 0.00147 3.11436 D43 -1.03456 0.00004 -0.00036 0.00163 0.00127 -1.03329 D44 1.02903 0.00002 -0.00049 0.00230 0.00182 1.03085 D45 1.00043 -0.00008 -0.00066 0.00151 0.00085 1.00128 D46 3.13617 -0.00002 -0.00059 0.00124 0.00065 3.13682 D47 -1.08343 -0.00004 -0.00071 0.00191 0.00120 -1.08223 D48 -0.00644 -0.00006 -0.00139 -0.00141 -0.00280 -0.00924 D49 -3.13504 -0.00009 -0.00176 -0.00181 -0.00357 -3.13861 D50 2.07463 -0.00003 -0.00151 -0.00096 -0.00247 2.07216 D51 -1.05397 -0.00006 -0.00189 -0.00135 -0.00324 -1.05721 D52 -2.10384 0.00007 -0.00141 -0.00003 -0.00144 -2.10528 D53 1.05074 0.00004 -0.00179 -0.00042 -0.00221 1.04853 D54 1.00938 -0.00003 0.00015 0.00090 0.00105 1.01044 D55 3.10333 -0.00003 0.00014 0.00090 0.00104 3.10437 D56 -1.09135 -0.00003 0.00003 0.00138 0.00141 -1.08994 D57 -1.14079 0.00004 0.00018 0.00129 0.00147 -1.13933 D58 0.95315 0.00004 0.00017 0.00129 0.00145 0.95461 D59 3.04166 0.00004 0.00006 0.00177 0.00182 3.04348 D60 3.08287 0.00000 0.00023 0.00073 0.00096 3.08383 D61 -1.10637 0.00000 0.00022 0.00073 0.00095 -1.10542 D62 0.98214 0.00000 0.00011 0.00121 0.00132 0.98345 D63 2.36537 0.00001 0.00080 -0.00574 -0.00494 2.36043 D64 -0.81002 0.00008 0.00112 -0.00221 -0.00109 -0.81111 D65 -1.75814 -0.00007 0.00087 -0.00658 -0.00571 -1.76385 D66 1.34966 0.00000 0.00119 -0.00305 -0.00186 1.34779 D67 0.30697 -0.00004 0.00086 -0.00634 -0.00548 0.30149 D68 -2.86841 0.00003 0.00118 -0.00282 -0.00164 -2.87005 D69 -0.00965 -0.00012 -0.00059 -0.00336 -0.00394 -0.01360 D70 -3.13908 -0.00008 -0.00043 -0.00172 -0.00215 -3.14123 D71 3.10680 -0.00002 -0.00005 -0.00114 -0.00119 3.10561 D72 -0.02263 0.00001 0.00011 0.00050 0.00061 -0.02202 D73 2.87768 0.00003 -0.00002 0.00212 0.00210 2.87979 D74 -0.26550 0.00003 0.00001 0.00187 0.00187 -0.26363 D75 -0.27671 0.00000 -0.00019 0.00041 0.00022 -0.27649 D76 2.86330 -0.00001 -0.00017 0.00015 -0.00001 2.86328 D77 3.13064 0.00000 0.00008 -0.00031 -0.00024 3.13040 D78 -0.02867 0.00000 0.00014 -0.00049 -0.00035 -0.02901 D79 -0.00939 0.00000 0.00005 -0.00006 -0.00001 -0.00939 D80 3.11450 0.00001 0.00012 -0.00024 -0.00012 3.11438 D81 -3.13370 0.00000 -0.00007 0.00033 0.00026 -3.13345 D82 -0.00082 0.00000 -0.00016 0.00062 0.00046 -0.00037 D83 0.00634 0.00000 -0.00005 0.00008 0.00003 0.00637 D84 3.13922 0.00000 -0.00014 0.00037 0.00023 3.13945 D85 0.00618 -0.00001 -0.00001 -0.00019 -0.00020 0.00598 D86 3.13858 0.00000 0.00001 0.00003 0.00004 3.13863 D87 -3.11793 -0.00001 -0.00008 -0.00001 -0.00009 -3.11802 D88 0.01447 0.00000 -0.00005 0.00020 0.00015 0.01462 D89 3.13826 0.00002 -0.00004 0.00077 0.00073 3.13899 D90 0.00019 0.00001 -0.00003 0.00041 0.00038 0.00057 D91 0.00583 0.00001 -0.00006 0.00055 0.00049 0.00632 D92 -3.13224 0.00000 -0.00006 0.00020 0.00014 -3.13210 D93 -3.14125 -0.00002 0.00004 -0.00075 -0.00071 3.14122 D94 0.00379 -0.00001 0.00009 -0.00064 -0.00056 0.00323 D95 -0.00319 -0.00001 0.00003 -0.00039 -0.00036 -0.00354 D96 -3.14133 0.00000 0.00008 -0.00029 -0.00021 -3.14154 D97 -0.00014 0.00000 0.00001 0.00014 0.00015 0.00001 D98 -3.13299 0.00001 0.00010 -0.00015 -0.00005 -3.13304 D99 3.13799 0.00000 -0.00004 0.00004 0.00000 3.13799 D100 0.00514 0.00000 0.00005 -0.00025 -0.00020 0.00494 D101 -3.12964 -0.00001 -0.00009 -0.00036 -0.00045 -3.13009 D102 0.01277 -0.00001 0.00000 -0.00096 -0.00096 0.01182 D103 -0.00031 0.00002 0.00027 0.00001 0.00028 -0.00004 D104 -3.14108 0.00001 0.00036 -0.00059 -0.00023 -3.14132 D105 -0.00957 0.00001 0.00007 0.00020 0.00027 -0.00930 D106 3.13044 0.00000 0.00012 0.00015 0.00027 3.13072 D107 -3.13864 -0.00002 -0.00029 -0.00018 -0.00047 -3.13911 D108 0.00138 -0.00002 -0.00024 -0.00022 -0.00047 0.00091 D109 3.14087 -0.00001 -0.00011 0.00008 -0.00004 3.14084 D110 -0.00094 0.00000 -0.00014 0.00030 0.00016 -0.00077 D111 -0.00155 0.00000 -0.00020 0.00068 0.00047 -0.00107 D112 3.13983 0.00000 -0.00023 0.00090 0.00067 3.14050 D113 -3.14067 -0.00001 -0.00007 -0.00016 -0.00023 -3.14089 D114 0.00063 0.00000 0.00003 0.00000 0.00004 0.00067 D115 0.00114 -0.00001 -0.00004 -0.00038 -0.00043 0.00072 D116 -3.14074 0.00000 0.00005 -0.00022 -0.00017 -3.14091 D117 -0.00010 0.00001 0.00008 0.00016 0.00024 0.00014 D118 -3.14110 0.00001 0.00009 0.00025 0.00034 -3.14076 D119 -3.14139 0.00000 -0.00002 0.00000 -0.00002 -3.14142 D120 0.00079 0.00000 -0.00001 0.00008 0.00008 0.00086 D121 3.13885 0.00001 0.00012 0.00010 0.00022 3.13907 D122 -0.00119 0.00001 0.00007 0.00014 0.00021 -0.00098 D123 -0.00331 0.00000 0.00011 0.00001 0.00012 -0.00320 D124 3.13983 0.00001 0.00006 0.00005 0.00011 3.13994 Item Value Threshold Converged? Maximum Force 0.000288 0.000002 NO RMS Force 0.000060 0.000001 NO Maximum Displacement 0.020921 0.000006 NO RMS Displacement 0.003647 0.000004 NO Predicted change in Energy=-4.550566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979164 7.976872 6.707574 2 9 0 -1.992587 10.822962 2.784812 3 9 0 2.389753 9.340900 -0.081509 4 8 0 1.103610 8.427718 4.470506 5 7 0 1.120295 11.245824 5.077725 6 7 0 2.161731 10.973280 5.912035 7 7 0 2.665441 12.724191 4.557895 8 7 0 -0.491137 7.369976 6.504850 9 7 0 3.763452 4.170121 12.005065 10 6 0 3.056369 11.884634 5.558684 11 6 0 1.443569 12.288867 4.282852 12 6 0 -0.096455 10.449563 5.110809 13 6 0 -0.042890 9.200196 4.173456 14 6 0 -1.347330 8.340031 4.380042 15 6 0 -1.372771 7.108000 3.451238 16 6 0 -1.472443 7.889024 5.816708 17 6 0 -2.192407 7.264328 8.069473 18 6 0 -0.871145 7.015494 7.790126 19 6 0 2.975078 4.650717 11.295854 20 6 0 0.117661 6.414601 8.702647 21 6 0 -0.124829 6.328867 10.085711 22 6 0 0.804789 5.749871 10.938107 23 6 0 2.011245 5.246188 10.420074 24 6 0 2.268677 5.332911 9.041371 25 6 0 1.329378 5.911288 8.197325 26 6 0 0.079863 9.647545 2.713526 27 6 0 1.194289 9.284552 1.948594 28 6 0 1.299100 9.708698 0.630003 29 6 0 0.331000 10.492764 0.016441 30 6 0 -0.785382 10.862465 0.766004 31 6 0 -0.887721 10.438431 2.083742 32 1 0 4.020649 11.950102 6.044407 33 1 0 0.769789 12.694432 3.541744 34 1 0 0.927778 7.984047 5.325115 35 1 0 -2.205264 8.974373 4.144851 36 1 0 -2.743442 7.056188 8.974557 37 1 0 -1.040108 6.732050 10.505132 38 1 0 0.607536 5.692155 12.002786 39 1 0 3.198322 4.945140 8.639552 40 1 0 1.526768 5.969773 7.133662 41 1 0 1.971367 8.673541 2.387816 42 1 0 0.448766 10.803214 -1.015240 43 1 0 -1.574973 11.472768 0.342616 44 1 0 -0.935753 11.090984 4.839998 45 1 0 -0.225212 10.125376 6.143713 46 1 0 -0.493256 6.483562 3.623454 47 1 0 -2.267787 6.509857 3.641277 48 1 0 -1.383582 7.414571 2.402783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945870 0.000000 3 F 8.762277 5.442169 0.000000 4 O 4.677262 4.262065 4.817562 0.000000 5 N 5.490721 3.889254 5.644285 2.882831 0.000000 6 N 6.003344 5.201968 6.216045 3.110870 1.361962 7 N 7.682429 5.334390 5.748628 4.572377 2.200743 8 N 2.568988 5.293029 7.454140 2.792955 4.433463 9 N 9.381772 12.743836 13.217763 9.053810 10.248897 10 C 7.281361 5.857770 6.223081 4.116755 2.094704 11 C 6.635748 4.024943 5.351020 3.880626 1.350655 12 C 4.119936 3.024071 5.862638 2.436802 1.454512 13 C 4.066937 2.891889 4.903293 1.414010 2.520971 14 C 2.865689 3.020937 5.905333 2.454176 3.875508 15 C 3.733519 3.824819 5.623409 2.985469 5.097295 16 C 1.752589 4.250992 7.198157 2.956096 4.305402 17 C 1.726694 6.374280 9.578457 5.016948 5.981375 18 C 2.557325 6.388084 8.831965 4.112653 5.405427 19 C 8.220013 11.628075 12.320097 8.022064 9.252068 20 C 4.001416 7.675126 9.533468 4.789129 6.122584 21 C 4.719636 8.774311 10.898065 6.119213 7.127883 22 C 6.097151 10.001889 11.697843 7.006427 8.040467 23 C 6.792899 10.267829 11.277996 6.807592 8.082705 24 C 6.322735 9.351127 9.965218 5.641633 7.210534 25 C 5.004950 8.028405 9.023620 4.502507 6.183275 26 C 5.301058 2.383640 3.638934 2.371289 3.037504 27 C 6.463407 3.636227 2.356614 2.665037 3.693714 28 C 7.631489 4.089008 1.353163 4.053219 4.709241 29 C 7.877700 3.629320 2.361112 4.969913 5.177517 30 C 6.959998 2.352549 3.621452 4.818673 4.729641 31 C 5.640322 1.363852 4.078569 3.702028 3.694313 32 H 8.076121 6.932129 6.855261 4.836680 3.137282 33 H 6.806798 3.421413 5.196001 4.379370 2.140224 34 H 4.144327 4.800116 5.762812 0.978835 3.276805 35 H 2.856829 2.304826 6.253851 3.369500 4.133895 36 H 2.458137 7.284594 10.657482 6.080081 6.904115 37 H 4.441955 8.788977 11.430092 6.624767 7.382292 38 H 6.791438 10.865398 12.748326 8.028988 8.891716 39 H 7.147397 9.786333 9.799663 5.822123 7.530167 40 H 4.951103 7.406200 8.010489 3.648693 5.677042 41 H 6.607073 4.526649 2.591907 2.269588 3.817928 42 H 8.909588 4.516745 2.603391 6.013751 6.145818 43 H 7.396332 2.561439 4.521482 5.786762 5.453185 44 H 4.166660 2.326483 6.192174 3.374687 2.075529 45 H 3.538115 3.859075 6.797561 2.728999 2.049908 46 H 4.233381 4.667088 5.495714 2.654660 5.234270 47 H 3.472804 4.405922 6.600502 3.966375 5.997655 48 H 4.625288 3.483384 4.911263 3.389405 5.301246 6 7 8 9 10 6 N 0.000000 7 N 2.270045 0.000000 8 N 4.513639 6.513235 0.000000 9 N 9.272190 11.394651 7.654604 0.000000 10 C 1.325067 1.363546 5.819121 10.078170 0.000000 11 C 2.213767 1.325943 5.733747 11.442398 2.095776 12 C 2.452681 3.620457 3.403378 10.092623 3.492896 13 C 3.320668 4.461098 2.997670 10.056042 4.327872 14 C 4.646989 5.945991 2.487747 10.082124 5.774597 15 C 5.786934 7.005244 3.189115 10.400955 6.846520 16 C 4.767488 6.487336 1.306106 8.918554 6.044967 17 C 6.113050 8.108018 2.313768 7.780441 7.429733 18 C 5.328192 7.452783 1.386361 6.880505 6.641779 19 C 8.343970 10.520311 6.508666 1.164254 9.233162 20 C 5.722525 7.967501 2.472587 5.406982 6.960012 21 C 6.649699 8.901826 3.747086 4.843845 7.840953 22 C 7.374733 9.633808 4.894684 3.519616 8.464226 23 C 7.290038 9.524371 5.108950 2.596218 8.294237 24 C 6.451197 8.653901 4.266163 3.517089 7.461545 25 C 5.615970 7.838760 2.882103 4.843064 6.754686 26 C 4.040074 4.421838 4.459541 11.397530 4.686051 27 C 4.415496 4.561124 5.221660 11.571110 4.822916 28 C 5.499377 5.136965 6.571788 12.889565 5.666973 29 C 6.191970 5.572583 7.247563 13.981582 6.330987 30 C 5.931220 5.454597 6.724463 13.849037 6.226849 31 C 4.923520 4.896028 5.396193 12.623699 5.451841 32 H 2.104111 2.155347 6.445602 9.804269 1.081688 33 H 3.243169 2.151033 6.222521 12.379568 3.154721 34 H 3.286735 5.106570 1.944783 8.198098 4.449723 35 H 5.117539 6.160804 3.328951 10.976765 6.176838 36 H 6.984509 8.993840 3.357200 7.736474 8.283712 37 H 7.023983 9.219895 4.087857 5.646900 8.233930 38 H 8.209936 10.445616 5.852304 3.503769 9.266609 39 H 6.697189 8.800995 4.903967 3.499529 7.593976 40 H 5.189474 7.318013 2.535333 5.654385 6.309186 41 H 4.212500 4.647445 4.971235 10.769579 4.641418 42 H 7.137948 6.297907 8.319994 14.983771 7.154407 43 H 6.725390 6.108661 7.482027 14.759409 6.987584 44 H 3.279866 3.964283 4.100648 11.014493 4.133211 45 H 2.543641 4.198158 2.791660 9.259047 3.769088 46 H 5.695974 7.056627 3.014661 9.681063 6.746594 47 H 6.685740 7.987169 3.477979 10.573701 7.804571 48 H 6.127683 7.016491 4.198262 11.367596 7.046583 11 12 13 14 15 11 C 0.000000 12 C 2.537760 0.000000 13 C 3.429493 1.562824 0.000000 14 C 4.836514 2.559069 1.576110 0.000000 15 C 5.955228 3.943248 2.582143 1.543122 0.000000 16 C 5.496768 2.991320 2.542257 1.510983 2.493067 17 C 7.266692 4.826223 4.852520 3.934869 4.693009 18 C 6.742947 4.423993 4.305720 3.689150 4.368768 19 C 10.481844 9.017522 8.974098 8.951128 9.299464 20 C 7.469914 5.406298 5.319669 4.953624 5.502680 21 C 8.464907 6.459922 6.573127 6.172030 6.795634 22 C 9.351948 7.540341 7.640929 7.372161 7.914511 23 C 9.358797 7.726954 7.672932 7.571914 7.967596 24 C 8.468154 6.871921 6.632935 6.621651 6.903671 25 C 7.483960 5.670584 5.375086 5.256920 5.590981 26 C 3.361407 2.534026 1.531857 2.554163 3.017226 27 C 3.812717 3.608722 2.547104 3.641961 3.685798 28 C 4.474533 4.751218 3.823032 4.789533 4.675670 29 C 4.760888 5.112452 4.369359 5.147044 5.114420 30 C 4.401256 4.418420 3.863309 4.442941 4.653118 31 C 3.700691 3.128795 2.571745 3.144442 3.632780 32 H 3.139933 4.480376 5.251171 6.679665 7.698016 33 H 1.080603 2.872591 3.642691 4.913832 5.983893 34 H 4.459129 2.678386 1.935854 2.489177 3.093767 35 H 4.931420 2.748879 2.174322 1.092591 2.158122 36 H 8.180714 5.783604 5.911033 4.970609 5.691088 37 H 8.704231 6.618845 6.868501 6.340088 7.071734 38 H 10.188864 8.404040 8.603941 8.302950 8.891299 39 H 8.717243 7.321630 6.968283 7.094481 7.245099 40 H 6.932892 5.176419 4.654275 4.632600 4.823187 41 H 4.115862 3.852900 2.742829 3.885092 3.842530 42 H 5.591652 6.160423 5.452885 6.196958 6.076350 43 H 5.030216 5.095942 4.710329 5.115337 5.362427 44 H 2.721490 1.090495 2.194666 2.819343 4.240731 45 H 3.305802 1.090214 2.184287 2.749025 4.203673 46 H 6.155295 4.254273 2.808100 2.179070 1.092304 47 H 6.898025 4.732388 3.531473 2.177741 1.093136 48 H 5.940219 4.266295 2.849770 2.183425 1.092410 16 17 18 19 20 16 C 0.000000 17 C 2.446128 0.000000 18 C 2.240311 1.373203 0.000000 19 C 7.764542 6.628982 5.716268 0.000000 20 C 3.609847 2.541527 1.473602 4.242740 0.000000 21 C 4.740732 3.035652 2.509612 3.726936 1.406776 22 C 5.999207 4.416540 3.784222 2.458918 2.431315 23 C 6.349146 5.221964 4.284302 1.431974 2.810767 24 C 5.561308 4.957442 3.775603 2.459082 2.431391 25 C 4.174803 3.774921 2.495472 3.728036 1.406034 26 C 3.889960 6.287217 5.796894 10.344414 6.806095 27 C 4.901149 7.281220 6.598343 10.583708 7.417073 28 C 6.155857 8.573871 7.951771 11.922769 8.798548 29 C 6.608704 9.035580 8.600392 12.974814 9.598286 30 C 5.901102 8.262382 8.009046 12.790801 9.142716 31 C 4.558115 6.899718 6.654291 11.544776 7.811011 32 H 6.835076 8.041109 7.164324 9.052731 7.276079 33 H 5.770183 7.665569 7.279543 11.388190 8.154536 34 H 2.451888 4.217233 3.201640 7.138084 3.811453 35 H 2.123702 4.281012 4.348000 9.831926 5.720307 36 H 3.504435 1.079879 2.215858 6.623909 2.944737 37 H 4.848383 2.746552 2.734986 4.591177 2.165677 38 H 6.886226 5.077634 4.656632 2.681343 3.413623 39 H 6.200883 5.896066 4.644185 2.681876 3.413762 40 H 3.796467 4.047700 2.697121 4.600147 2.155265 41 H 4.922662 7.183601 6.325658 9.825665 6.958170 42 H 7.671966 10.101065 9.675921 13.992801 10.668030 43 H 6.543655 8.820233 8.707932 13.682718 9.916662 44 H 3.390360 5.162555 5.031605 9.922182 6.156159 45 H 2.581431 3.970390 3.577607 8.170575 4.520570 46 H 2.782893 4.823256 4.217453 8.617098 5.116266 47 H 2.695770 4.492641 4.406725 9.462377 5.596150 48 H 3.447881 5.726093 5.426354 10.282194 6.553011 21 22 23 24 25 21 C 0.000000 22 C 1.387806 0.000000 23 C 2.418016 1.406268 0.000000 24 C 2.794896 2.431960 1.405210 0.000000 25 C 2.419729 2.795198 2.418247 1.388963 0.000000 26 C 8.087313 9.130230 9.082569 7.965463 6.752255 27 C 8.757215 9.667316 9.420285 8.190070 7.102379 28 C 10.142053 11.053219 10.782701 9.530934 8.466734 29 C 10.905779 11.916471 11.772229 10.574878 9.429398 30 C 10.384930 11.495169 11.513677 10.410808 9.176648 31 C 9.027847 10.161051 10.240011 9.189004 7.923790 32 H 8.069412 8.528359 8.253886 7.472511 6.953076 33 H 9.173018 10.145656 10.214156 9.310454 8.246127 34 H 5.148871 6.042545 5.884589 4.757846 3.564716 35 H 6.827937 8.099762 8.429516 7.566525 6.188596 36 H 2.936119 4.260509 5.288919 5.300518 4.301482 37 H 1.084531 2.134429 3.394964 3.879207 3.407945 38 H 2.148706 1.084335 2.162004 3.414444 3.879511 39 H 3.879357 3.414666 2.161028 1.084465 2.149875 40 H 3.401663 3.878583 3.399823 2.143683 1.083403 41 H 8.315595 9.111324 8.733013 7.451040 6.464719 42 H 11.982483 12.982508 12.809695 11.591881 10.467940 43 H 11.112630 12.275147 12.376850 11.319887 10.052948 44 H 7.131119 8.291194 8.601377 7.815069 6.575082 45 H 5.473838 6.572074 6.862615 6.130549 4.938887 46 H 6.474599 7.465077 7.348311 6.189192 4.956792 47 H 6.793802 7.953743 8.115360 7.150225 5.835705 48 H 7.860699 8.967271 8.972385 7.857681 6.572421 26 27 28 29 30 26 C 0.000000 27 C 1.399582 0.000000 28 C 2.414818 1.389089 0.000000 29 C 2.837557 2.436855 1.388682 0.000000 30 C 2.453063 2.794177 2.386365 1.394572 0.000000 31 C 1.399410 2.384213 2.725446 2.400410 1.388060 32 H 5.650339 5.645277 6.461152 7.216212 7.220971 33 H 3.231944 3.787560 4.203929 4.179431 3.671429 34 H 3.210386 3.628116 5.015613 5.901849 5.657357 35 H 2.779148 4.059152 5.017366 5.077590 4.122810 36 H 7.340756 8.356762 9.644145 10.075221 9.257541 37 H 8.394258 9.204462 10.575939 11.226555 10.581862 38 H 10.110089 10.692818 12.081021 12.914906 12.447392 39 H 8.182615 8.222868 9.510594 10.646864 10.624376 40 H 5.929346 6.163053 7.505263 8.517168 8.356526 41 H 2.152338 1.081711 2.147882 3.409369 3.875735 42 H 3.921142 3.412690 2.151246 1.083796 2.167824 43 H 3.419230 3.877663 3.384499 2.167840 1.084059 44 H 2.763490 4.020011 4.962795 5.022871 4.083167 45 H 3.476719 4.507881 5.735690 6.163425 5.456816 46 H 3.341739 3.674031 4.751293 5.455606 5.236902 47 H 4.027068 4.748693 5.658891 5.979689 5.423091 48 H 2.687825 3.216913 3.950006 4.255548 3.863270 31 32 33 34 35 31 C 0.000000 32 H 6.485686 0.000000 33 H 3.156367 4.169585 0.000000 34 H 4.452700 5.080632 5.039157 0.000000 35 H 2.850887 7.157183 4.801408 3.491378 0.000000 36 H 7.897252 8.848112 8.581843 5.259012 5.224473 37 H 9.202189 8.528622 9.344222 5.680902 6.843885 38 H 11.097313 9.290507 10.983963 7.067292 8.968385 39 H 9.478958 7.515350 9.588376 5.037442 8.101592 40 H 7.162427 6.570408 7.661327 2.772532 5.647005 41 H 3.373675 5.320345 4.352346 3.192523 4.541136 42 H 3.394547 7.994518 4.944276 6.955376 6.084002 43 H 2.138618 8.003078 4.150276 6.577251 4.593065 44 H 2.832857 5.172486 2.676823 3.655290 2.564162 45 H 4.125565 4.622426 3.789501 2.566082 3.039879 46 H 4.262312 7.491289 6.338522 2.677021 3.067078 47 H 4.445694 8.655388 6.890990 3.901305 2.516214 48 H 3.080810 7.939658 5.814737 3.769179 2.478497 36 37 38 39 40 36 H 0.000000 37 H 2.312806 0.000000 38 H 4.718030 2.457454 0.000000 39 H 6.314532 4.963641 4.310632 0.000000 40 H 4.775341 4.305430 4.962905 2.472180 0.000000 41 H 8.260170 8.872947 10.158560 7.381775 5.480063 42 H 11.136715 12.308943 13.986319 11.622912 9.535662 43 H 9.766366 11.226630 13.196151 11.585915 9.274808 44 H 6.053254 7.148771 9.101353 8.324577 6.127944 45 H 4.875969 5.585758 7.394299 6.692133 4.617193 46 H 5.833142 6.907843 8.488302 6.415273 4.082406 47 H 5.382248 6.976322 8.879806 7.570300 5.185276 48 H 6.720556 8.138297 9.954462 8.123375 5.739233 41 42 43 44 45 41 H 0.000000 42 H 4.293554 0.000000 43 H 4.959339 2.527369 0.000000 44 H 4.506504 6.023580 4.558597 0.000000 45 H 4.586889 7.222487 6.106558 1.771141 0.000000 46 H 3.520962 6.408141 6.068458 4.785824 4.436931 47 H 4.921699 6.891715 5.999304 4.919143 4.848327 48 H 3.583421 5.150075 4.555204 4.433574 4.762860 46 47 48 46 H 0.000000 47 H 1.774816 0.000000 48 H 1.774682 1.770366 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268330 0.0712676 0.0648215 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2359284950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.005497 0.000788 0.000086 Rot= 1.000000 0.000003 -0.000069 0.000124 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 1.67D-14 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2978 911. Iteration 1 A^-1*A deviation from unit magnitude is 1.67D-14 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2448 617. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44444972 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 -0.000019252 -0.000174491 -0.000014712 2 9 0.000077975 0.000017105 -0.000007130 3 9 0.000066857 -0.000025987 -0.000023759 4 8 0.000077279 -0.000134561 0.000314829 5 7 0.000226931 0.000085402 0.000000183 6 7 0.000011507 -0.000085063 0.000010289 7 7 0.000070737 0.000096211 -0.000085751 8 7 0.000127047 -0.000062896 -0.000037650 9 7 -0.000063291 -0.000229887 0.000200125 10 6 -0.000054564 -0.000027468 0.000064356 11 6 -0.000072091 0.000050327 -0.000053654 12 6 -0.000125112 0.000046959 0.000027629 13 6 0.000004770 -0.000011207 -0.000027301 14 6 -0.000189234 -0.000039086 -0.000030850 15 6 0.000019616 -0.000039583 -0.000043709 16 6 -0.000048779 0.000237599 0.000036958 17 6 0.000016865 0.000138278 0.000081061 18 6 -0.000073336 -0.000056475 -0.000055568 19 6 0.000179793 0.000412313 -0.000391403 20 6 -0.000057064 -0.000007038 0.000003223 21 6 -0.000086868 0.000056415 0.000119489 22 6 -0.000087798 -0.000005381 0.000118241 23 6 -0.000174171 -0.000124175 0.000121128 24 6 0.000156700 -0.000079385 -0.000108509 25 6 0.000139312 -0.000012691 -0.000032853 26 6 -0.000043165 0.000071441 -0.000004171 27 6 0.000005120 0.000033707 -0.000002458 28 6 -0.000031760 0.000009805 0.000029530 29 6 -0.000076620 0.000038244 0.000015695 30 6 -0.000027349 0.000039515 -0.000057164 31 6 -0.000014164 -0.000049171 -0.000028385 32 1 -0.000041280 -0.000018049 -0.000017054 33 1 0.000024975 -0.000036434 0.000072546 34 1 0.000014924 0.000027657 -0.000179542 35 1 0.000051244 -0.000114411 0.000066198 36 1 0.000014109 0.000036170 -0.000037717 37 1 0.000068898 -0.000043688 -0.000011641 38 1 -0.000034657 0.000013935 -0.000053359 39 1 -0.000041683 0.000006658 -0.000021310 40 1 0.000009614 -0.000030200 0.000058877 41 1 -0.000021348 -0.000013147 -0.000027782 42 1 -0.000015190 -0.000004738 0.000026288 43 1 0.000050551 -0.000025140 0.000007371 44 1 0.000028344 -0.000080528 0.000028002 45 1 -0.000041809 0.000028262 -0.000086459 46 1 -0.000058131 0.000019576 -0.000011182 47 1 0.000073087 0.000079011 -0.000017187 48 1 -0.000017541 -0.000013712 0.000066238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412313 RMS 0.000092589 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 0.000360025 RMS 0.000055353 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.69D-07 DEPred=-4.55D-06 R= 8.12D-02 Trust test= 8.12D-02 RLast= 2.31D-02 DXMaxT set to 2.12D-01 ITU= -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00230 0.00244 0.00394 0.00676 0.00886 Eigenvalues --- 0.00937 0.01086 0.01144 0.01502 0.01509 Eigenvalues --- 0.01647 0.01726 0.01738 0.01885 0.02004 Eigenvalues --- 0.02021 0.02057 0.02085 0.02092 0.02119 Eigenvalues --- 0.02128 0.02129 0.02147 0.02153 0.02161 Eigenvalues --- 0.02164 0.02171 0.02188 0.02194 0.02205 Eigenvalues --- 0.02218 0.02226 0.02300 0.02386 0.02440 Eigenvalues --- 0.02505 0.02931 0.04298 0.04443 0.04600 Eigenvalues --- 0.05035 0.05398 0.05521 0.05571 0.05879 Eigenvalues --- 0.06356 0.07034 0.07885 0.09645 0.12722 Eigenvalues --- 0.15647 0.15968 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16019 0.16076 0.16502 0.17843 Eigenvalues --- 0.18392 0.19072 0.20529 0.21958 0.22045 Eigenvalues --- 0.22347 0.22727 0.22921 0.23351 0.23677 Eigenvalues --- 0.23825 0.24261 0.24568 0.24807 0.24995 Eigenvalues --- 0.24999 0.25005 0.25046 0.25135 0.25565 Eigenvalues --- 0.26568 0.26663 0.28239 0.28682 0.29015 Eigenvalues --- 0.29687 0.31771 0.32172 0.34254 0.34351 Eigenvalues --- 0.34502 0.34639 0.34788 0.34985 0.35078 Eigenvalues --- 0.35354 0.35375 0.35392 0.35451 0.35464 Eigenvalues --- 0.35613 0.35657 0.35791 0.35927 0.36161 Eigenvalues --- 0.36439 0.38102 0.40684 0.41142 0.41863 Eigenvalues --- 0.42315 0.42466 0.43392 0.44767 0.45405 Eigenvalues --- 0.45835 0.46081 0.46248 0.46399 0.46531 Eigenvalues --- 0.47241 0.47524 0.47941 0.49143 0.50621 Eigenvalues --- 0.51166 0.52682 0.53053 0.53989 0.58308 Eigenvalues --- 0.61502 0.63761 1.25590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.00248086D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51108 0.46433 0.03268 -0.00312 -0.00497 Iteration 1 RMS(Cart)= 0.00193011 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31191 -0.00001 -0.00006 -0.00014 -0.00021 3.31171 R2 3.26298 -0.00005 -0.00014 0.00011 -0.00003 3.26295 R3 2.57731 -0.00006 -0.00017 0.00016 -0.00001 2.57730 R4 2.55711 0.00007 0.00040 -0.00038 0.00001 2.55712 R5 2.67209 0.00016 0.00052 -0.00050 0.00001 2.67210 R6 1.84973 -0.00017 0.00003 -0.00012 -0.00008 1.84965 R7 2.57374 -0.00004 -0.00006 -0.00001 -0.00007 2.57367 R8 2.55237 0.00002 -0.00019 0.00024 0.00006 2.55242 R9 2.74863 0.00017 0.00034 -0.00017 0.00017 2.74880 R10 2.50401 -0.00001 0.00000 0.00002 0.00002 2.50403 R11 2.57673 0.00009 0.00005 -0.00001 0.00004 2.57676 R12 2.50567 0.00003 0.00020 -0.00021 -0.00001 2.50566 R13 2.46818 0.00008 0.00000 0.00014 0.00014 2.46832 R14 2.61984 0.00003 0.00002 -0.00001 0.00001 2.61985 R15 2.20012 0.00017 0.00006 -0.00002 0.00004 2.20016 R16 2.04409 -0.00005 -0.00003 -0.00002 -0.00005 2.04404 R17 2.04204 -0.00008 -0.00005 -0.00003 -0.00008 2.04196 R18 2.95331 0.00003 0.00001 0.00000 0.00000 2.95331 R19 2.06074 -0.00008 -0.00004 -0.00006 -0.00010 2.06064 R20 2.06021 -0.00009 -0.00006 -0.00003 -0.00009 2.06012 R21 2.97842 0.00009 -0.00013 0.00035 0.00021 2.97863 R22 2.89479 0.00009 -0.00001 0.00014 0.00013 2.89492 R23 2.91608 -0.00003 0.00000 -0.00004 -0.00003 2.91604 R24 2.85534 -0.00005 -0.00007 0.00002 -0.00005 2.85529 R25 2.06470 -0.00012 -0.00003 -0.00014 -0.00017 2.06453 R26 2.06415 -0.00006 0.00000 -0.00007 -0.00007 2.06408 R27 2.06573 -0.00011 -0.00004 -0.00009 -0.00013 2.06559 R28 2.06436 -0.00007 -0.00010 0.00004 -0.00006 2.06430 R29 2.59498 0.00000 0.00002 -0.00002 0.00000 2.59498 R30 2.04068 -0.00005 -0.00003 -0.00002 -0.00005 2.04063 R31 2.78470 0.00002 0.00000 0.00003 0.00003 2.78474 R32 2.70604 -0.00011 -0.00004 -0.00008 -0.00011 2.70593 R33 2.65842 0.00008 0.00002 0.00005 0.00007 2.65849 R34 2.65702 0.00015 -0.00002 0.00017 0.00015 2.65717 R35 2.62257 -0.00006 0.00008 -0.00016 -0.00008 2.62249 R36 2.04947 -0.00008 -0.00006 -0.00003 -0.00009 2.04938 R37 2.65746 0.00011 -0.00003 0.00015 0.00012 2.65758 R38 2.04910 -0.00005 -0.00006 0.00002 -0.00004 2.04905 R39 2.65546 0.00006 0.00002 0.00004 0.00006 2.65552 R40 2.62476 -0.00007 0.00007 -0.00016 -0.00009 2.62467 R41 2.04934 -0.00003 -0.00007 0.00005 -0.00002 2.04932 R42 2.04734 -0.00006 -0.00002 -0.00004 -0.00006 2.04727 R43 2.64483 0.00000 0.00004 -0.00007 -0.00003 2.64480 R44 2.64450 -0.00001 -0.00003 0.00007 0.00004 2.64454 R45 2.62500 0.00000 -0.00009 0.00011 0.00002 2.62502 R46 2.04414 -0.00002 -0.00002 0.00001 -0.00001 2.04412 R47 2.62423 0.00004 -0.00006 0.00009 0.00002 2.62425 R48 2.63536 -0.00008 0.00002 -0.00009 -0.00007 2.63529 R49 2.04808 -0.00003 -0.00003 -0.00001 -0.00004 2.04804 R50 2.62305 0.00001 0.00005 -0.00007 -0.00002 2.62303 R51 2.04857 -0.00005 -0.00003 -0.00003 -0.00006 2.04851 A1 1.55931 0.00000 -0.00011 0.00019 0.00008 1.55939 A2 1.86020 0.00002 0.00045 -0.00066 -0.00021 1.86000 A3 1.90925 0.00006 0.00023 -0.00018 0.00006 1.90930 A4 2.11318 -0.00005 -0.00018 0.00040 0.00022 2.11340 A5 2.26058 -0.00001 -0.00006 -0.00019 -0.00025 2.26033 A6 1.78778 -0.00005 -0.00032 0.00025 -0.00007 1.78771 A7 1.78677 -0.00008 -0.00033 0.00026 -0.00007 1.78670 A8 1.96505 -0.00007 -0.00004 -0.00007 -0.00012 1.96494 A9 2.01045 0.00007 0.00037 -0.00028 0.00009 2.01054 A10 2.12206 -0.00005 -0.00019 0.00009 -0.00010 2.12196 A11 2.15064 -0.00002 -0.00018 0.00019 0.00002 2.15066 A12 1.93053 0.00000 0.00005 -0.00005 0.00000 1.93053 A13 2.14625 -0.00003 0.00002 -0.00006 -0.00004 2.14621 A14 2.20635 0.00003 -0.00008 0.00012 0.00004 2.20639 A15 1.97722 0.00004 0.00020 -0.00002 0.00018 1.97740 A16 1.89251 0.00002 -0.00013 0.00023 0.00009 1.89260 A17 1.85786 0.00001 -0.00022 0.00040 0.00018 1.85804 A18 1.92586 -0.00002 0.00020 -0.00021 -0.00001 1.92585 A19 1.91196 -0.00003 -0.00017 -0.00008 -0.00025 1.91170 A20 1.89578 -0.00001 0.00011 -0.00031 -0.00020 1.89558 A21 1.91614 0.00001 -0.00035 0.00027 -0.00008 1.91606 A22 1.92344 -0.00007 0.00037 -0.00068 -0.00032 1.92312 A23 1.87002 0.00007 0.00038 -0.00024 0.00014 1.87016 A24 1.90637 0.00002 -0.00039 0.00050 0.00011 1.90648 A25 1.91868 -0.00006 0.00002 0.00008 0.00009 1.91877 A26 1.92903 0.00004 -0.00001 0.00007 0.00006 1.92908 A27 1.95032 -0.00001 0.00037 -0.00051 -0.00015 1.95018 A28 1.93484 -0.00011 0.00001 -0.00039 -0.00038 1.93446 A29 1.88054 0.00007 -0.00015 0.00053 0.00038 1.88091 A30 1.90987 0.00010 -0.00014 0.00033 0.00019 1.91006 A31 1.89761 -0.00004 0.00007 -0.00011 -0.00004 1.89757 A32 1.88909 -0.00002 -0.00016 0.00018 0.00002 1.88911 A33 1.92650 0.00003 0.00020 -0.00014 0.00006 1.92656 A34 1.92381 -0.00003 -0.00011 0.00002 -0.00009 1.92372 A35 1.93241 -0.00001 -0.00007 0.00011 0.00003 1.93244 A36 1.89552 0.00000 -0.00004 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0.00003 0.00003 2.07495 A74 2.14029 0.00000 0.00015 -0.00016 -0.00001 2.14028 A75 2.06039 0.00001 -0.00012 0.00015 0.00003 2.06042 A76 2.10199 0.00001 0.00020 -0.00019 0.00000 2.10200 A77 2.12080 -0.00001 -0.00008 0.00005 -0.00003 2.12077 A78 2.08093 -0.00002 0.00004 -0.00009 -0.00005 2.08088 A79 2.12046 -0.00001 -0.00010 0.00008 -0.00002 2.12043 A80 2.08180 0.00003 0.00006 0.00001 0.00007 2.08187 A81 2.08075 -0.00004 -0.00008 0.00006 -0.00002 2.08073 A82 2.05059 -0.00001 0.00008 -0.00014 -0.00006 2.05052 A83 2.15185 0.00005 0.00000 0.00008 0.00008 2.15193 A84 3.14539 -0.00034 -0.00259 -0.00490 -0.00749 3.13791 A85 3.13641 0.00036 0.00421 0.00223 0.00644 3.14285 D1 -0.00073 0.00008 0.00199 -0.00144 0.00055 -0.00019 D2 3.11375 0.00005 0.00039 0.00019 0.00059 3.11434 D3 0.00802 -0.00009 -0.00206 0.00144 -0.00062 0.00740 D4 -3.11332 -0.00003 -0.00095 0.00077 -0.00019 -3.11351 D5 1.27362 0.00004 0.00129 0.00097 0.00227 1.27589 D6 -0.82693 0.00006 0.00177 0.00062 0.00238 -0.82454 D7 -2.92654 0.00001 0.00134 0.00107 0.00241 -2.92412 D8 0.00024 0.00001 0.00027 -0.00030 -0.00004 0.00021 D9 3.12342 0.00002 -0.00038 0.00142 0.00104 3.12446 D10 -0.00101 0.00000 -0.00022 0.00043 0.00021 -0.00080 D11 -3.13196 0.00001 0.00051 -0.00045 0.00006 -3.13190 D12 -3.12216 -0.00001 0.00050 -0.00149 -0.00099 -3.12315 D13 0.03008 0.00000 0.00123 -0.00237 -0.00114 0.02894 D14 -1.54177 0.00003 -0.00023 0.00243 0.00219 -1.53958 D15 2.59734 0.00001 -0.00054 0.00254 0.00201 2.59935 D16 0.56055 0.00001 -0.00048 0.00258 0.00210 0.56265 D17 1.57730 0.00004 -0.00102 0.00453 0.00351 1.58081 D18 -0.56678 0.00002 -0.00132 0.00465 0.00333 -0.56345 D19 -2.60357 0.00002 -0.00126 0.00469 0.00342 -2.60014 D20 0.00060 -0.00002 -0.00024 0.00009 -0.00015 0.00045 D21 3.13416 0.00000 0.00000 0.00011 0.00011 3.13427 D22 -0.00119 0.00002 0.00012 0.00016 0.00028 -0.00091 D23 -3.13460 0.00000 -0.00013 0.00013 0.00000 -3.13459 D24 0.00127 -0.00001 0.00006 -0.00035 -0.00028 0.00099 D25 3.13177 -0.00002 -0.00070 0.00057 -0.00012 3.13164 D26 -0.00679 -0.00005 -0.00134 0.00102 -0.00032 -0.00711 D27 -3.12090 -0.00002 0.00029 -0.00066 -0.00037 -3.12127 D28 0.01333 -0.00002 -0.00031 0.00013 -0.00017 0.01315 D29 -3.14119 0.00001 0.00047 -0.00043 0.00004 -3.14115 D30 0.94215 0.00002 -0.00180 0.00222 0.00042 0.94257 D31 3.05302 -0.00004 -0.00181 0.00186 0.00005 3.05307 D32 -1.11080 -0.00002 -0.00207 0.00231 0.00024 -1.11056 D33 3.06767 0.00006 -0.00168 0.00235 0.00066 3.06833 D34 -1.10464 0.00000 -0.00169 0.00198 0.00029 -1.10435 D35 1.01471 0.00002 -0.00195 0.00243 0.00049 1.01520 D36 -1.12918 0.00001 -0.00154 0.00179 0.00025 -1.12893 D37 0.98169 -0.00005 -0.00154 0.00142 -0.00012 0.98157 D38 3.10104 -0.00003 -0.00180 0.00187 0.00007 3.10112 D39 -1.06240 -0.00004 -0.00128 0.00164 0.00036 -1.06204 D40 1.07313 0.00000 -0.00120 0.00143 0.00023 1.07336 D41 3.13727 -0.00004 -0.00148 0.00174 0.00026 3.13753 D42 3.11436 -0.00002 -0.00083 0.00142 0.00059 3.11495 D43 -1.03329 0.00002 -0.00075 0.00121 0.00046 -1.03283 D44 1.03085 -0.00002 -0.00103 0.00152 0.00049 1.03134 D45 1.00128 0.00002 -0.00059 0.00096 0.00038 1.00166 D46 3.13682 0.00006 -0.00051 0.00075 0.00024 3.13706 D47 -1.08223 0.00002 -0.00079 0.00106 0.00027 -1.08196 D48 -0.00924 0.00001 0.00123 0.00002 0.00126 -0.00798 D49 -3.13861 0.00001 0.00157 -0.00064 0.00093 -3.13768 D50 2.07216 0.00002 0.00104 0.00025 0.00129 2.07345 D51 -1.05721 0.00002 0.00138 -0.00041 0.00097 -1.05625 D52 -2.10528 0.00003 0.00056 0.00096 0.00152 -2.10376 D53 1.04853 0.00003 0.00090 0.00030 0.00120 1.04973 D54 1.01044 -0.00004 -0.00055 0.00101 0.00047 1.01090 D55 3.10437 -0.00004 -0.00054 0.00099 0.00045 3.10481 D56 -1.08994 -0.00006 -0.00074 0.00111 0.00037 -1.08958 D57 -1.13933 0.00004 -0.00071 0.00163 0.00092 -1.13841 D58 0.95461 0.00004 -0.00070 0.00160 0.00090 0.95550 D59 3.04348 0.00002 -0.00090 0.00172 0.00082 3.04430 D60 3.08383 0.00002 -0.00047 0.00129 0.00082 3.08465 D61 -1.10542 0.00003 -0.00047 0.00126 0.00079 -1.10463 D62 0.98345 0.00001 -0.00066 0.00138 0.00072 0.98417 D63 2.36043 0.00004 0.00246 -0.00313 -0.00067 2.35976 D64 -0.81111 0.00001 0.00070 -0.00132 -0.00062 -0.81173 D65 -1.76385 0.00002 0.00283 -0.00382 -0.00098 -1.76483 D66 1.34779 -0.00001 0.00107 -0.00200 -0.00093 1.34686 D67 0.30149 0.00002 0.00274 -0.00366 -0.00092 0.30057 D68 -2.87005 -0.00001 0.00098 -0.00184 -0.00086 -2.87092 D69 -0.01360 0.00008 0.00180 -0.00121 0.00058 -0.01301 D70 -3.14123 0.00005 0.00096 -0.00061 0.00035 -3.14088 D71 3.10561 0.00002 0.00057 -0.00046 0.00010 3.10572 D72 -0.02202 -0.00001 -0.00027 0.00014 -0.00013 -0.02215 D73 2.87979 -0.00001 -0.00103 0.00143 0.00039 2.88018 D74 -0.26363 0.00000 -0.00092 0.00132 0.00040 -0.26323 D75 -0.27649 0.00002 -0.00015 0.00079 0.00064 -0.27585 D76 2.86328 0.00002 -0.00003 0.00068 0.00065 2.86393 D77 3.13040 0.00000 0.00012 -0.00009 0.00004 3.13044 D78 -0.02901 0.00001 0.00019 -0.00003 0.00016 -0.02886 D79 -0.00939 0.00000 0.00001 0.00001 0.00003 -0.00937 D80 3.11438 0.00001 0.00007 0.00007 0.00015 3.11453 D81 -3.13345 0.00000 -0.00013 0.00008 -0.00005 -3.13350 D82 -0.00037 -0.00001 -0.00024 0.00009 -0.00015 -0.00052 D83 0.00637 0.00000 -0.00002 -0.00002 -0.00004 0.00633 D84 3.13945 -0.00001 -0.00013 -0.00002 -0.00014 3.13930 D85 0.00598 0.00001 0.00009 0.00001 0.00010 0.00609 D86 3.13863 0.00000 -0.00002 0.00005 0.00003 3.13866 D87 -3.11802 0.00000 0.00003 -0.00005 -0.00002 -3.11804 D88 0.01462 -0.00001 -0.00008 -0.00001 -0.00009 0.01454 D89 3.13899 -0.00002 -0.00036 0.00012 -0.00024 3.13874 D90 0.00057 -0.00001 -0.00019 -0.00003 -0.00022 0.00035 D91 0.00632 -0.00001 -0.00025 0.00008 -0.00017 0.00615 D92 -3.13210 -0.00001 -0.00007 -0.00007 -0.00015 -3.13225 D93 3.14122 0.00002 0.00035 -0.00013 0.00023 3.14145 D94 0.00323 0.00001 0.00028 -0.00008 0.00020 0.00343 D95 -0.00354 0.00001 0.00018 0.00002 0.00020 -0.00334 D96 -3.14154 0.00001 0.00011 0.00007 0.00018 -3.14136 D97 0.00001 -0.00001 -0.00007 0.00000 -0.00007 -0.00006 D98 -3.13304 0.00000 0.00003 0.00000 0.00003 -3.13301 D99 3.13799 0.00000 0.00000 -0.00004 -0.00005 3.13795 D100 0.00494 0.00001 0.00010 -0.00005 0.00005 0.00500 D101 -3.13009 0.00000 0.00021 -0.00042 -0.00021 -3.13030 D102 0.01182 0.00001 0.00047 -0.00049 -0.00002 0.01179 D103 -0.00004 0.00000 -0.00010 0.00021 0.00010 0.00007 D104 -3.14132 0.00001 0.00016 0.00013 0.00029 -3.14103 D105 -0.00930 0.00003 -0.00011 0.00084 0.00074 -0.00857 D106 3.13072 0.00000 -0.00012 0.00027 0.00015 3.13087 D107 -3.13911 0.00003 0.00021 0.00021 0.00042 -3.13869 D108 0.00091 0.00000 0.00021 -0.00037 -0.00016 0.00075 D109 3.14084 0.00000 0.00000 -0.00003 -0.00002 3.14081 D110 -0.00077 0.00000 -0.00010 0.00011 0.00000 -0.00077 D111 -0.00107 -0.00001 -0.00026 0.00005 -0.00021 -0.00128 D112 3.14050 -0.00001 -0.00036 0.00018 -0.00018 3.14032 D113 -3.14089 0.00000 0.00010 -0.00014 -0.00003 -3.14093 D114 0.00067 0.00000 -0.00002 0.00002 0.00000 0.00067 D115 0.00072 0.00000 0.00021 -0.00027 -0.00006 0.00066 D116 -3.14091 0.00000 0.00009 -0.00011 -0.00002 -3.14093 D117 0.00014 0.00000 -0.00011 0.00012 0.00000 0.00015 D118 -3.14076 -0.00001 -0.00016 0.00007 -0.00009 -3.14086 D119 -3.14142 0.00000 0.00001 -0.00004 -0.00003 -3.14145 D120 0.00086 -0.00001 -0.00004 -0.00009 -0.00013 0.00073 D121 3.13907 -0.00003 -0.00011 -0.00036 -0.00046 3.13860 D122 -0.00098 0.00000 -0.00010 0.00021 0.00011 -0.00087 D123 -0.00320 -0.00002 -0.00006 -0.00031 -0.00037 -0.00356 D124 3.13994 0.00001 -0.00005 0.00025 0.00021 3.14015 Item Value Threshold Converged? Maximum Force 0.000360 0.000002 NO RMS Force 0.000055 0.000001 NO Maximum Displacement 0.011068 0.000006 NO RMS Displacement 0.001931 0.000004 NO Predicted change in Energy=-3.371653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979009 7.977365 6.707919 2 9 0 -1.990800 10.825653 2.785094 3 9 0 2.389005 9.337803 -0.081987 4 8 0 1.103017 8.427050 4.470779 5 7 0 1.119864 11.245483 5.078222 6 7 0 2.162327 10.971539 5.910731 7 7 0 2.663198 12.726613 4.560789 8 7 0 -0.491268 7.369710 6.504107 9 7 0 3.757595 4.167676 12.009329 10 6 0 3.055761 11.884710 5.558987 11 6 0 1.441365 12.291075 4.285932 12 6 0 -0.096847 10.448988 5.110928 13 6 0 -0.043219 9.199787 4.173352 14 6 0 -1.347729 8.339432 4.379564 15 6 0 -1.372362 7.107230 3.450994 16 6 0 -1.472867 7.888905 5.816350 17 6 0 -2.191630 7.265777 8.069939 18 6 0 -0.870714 7.016028 7.789773 19 6 0 2.976653 4.651879 11.294334 20 6 0 0.118356 6.415148 8.702042 21 6 0 -0.123692 6.329819 10.085247 22 6 0 0.806140 5.750898 10.937391 23 6 0 2.012392 5.247023 10.418900 24 6 0 2.269384 5.333185 9.040048 25 6 0 1.329840 5.911480 8.196293 26 6 0 0.079960 9.647281 2.713429 27 6 0 1.193775 9.282911 1.948294 28 6 0 1.298908 9.706960 0.629686 29 6 0 0.331687 10.492279 0.016308 30 6 0 -0.784115 10.863321 0.766007 31 6 0 -0.886765 10.439314 2.083716 32 1 0 4.020465 11.949582 6.043888 33 1 0 0.766438 12.698066 3.546715 34 1 0 0.925714 7.981739 5.324179 35 1 0 -2.205831 8.973261 4.144010 36 1 0 -2.742211 7.058469 8.975459 37 1 0 -1.038746 6.733118 10.504932 38 1 0 0.609198 5.693483 12.002121 39 1 0 3.198760 4.945129 8.637908 40 1 0 1.526807 5.969533 7.132562 41 1 0 1.970059 8.670767 2.387322 42 1 0 0.449672 10.802623 -1.015360 43 1 0 -1.572917 11.474691 0.342764 44 1 0 -0.936246 11.090287 4.840355 45 1 0 -0.225821 10.124369 6.143621 46 1 0 -0.493084 6.482770 3.624092 47 1 0 -2.267537 6.509253 3.640404 48 1 0 -1.382295 7.413550 2.402488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.947510 0.000000 3 F 8.761803 5.442108 0.000000 4 O 4.676531 4.262221 4.817771 0.000000 5 N 5.489742 3.887277 5.646036 2.883199 0.000000 6 N 6.002826 5.199937 6.215556 3.109666 1.361927 7 N 7.681147 5.331645 5.754527 4.574769 2.200764 8 N 2.568977 5.293694 7.452918 2.791797 4.432889 9 N 9.380858 12.745948 13.221315 9.056422 10.251498 10 C 7.280511 5.855243 6.225102 4.117380 2.094623 11 C 6.634291 4.022403 5.357103 3.883212 1.350685 12 C 4.119000 3.022985 5.863494 2.436738 1.454600 13 C 4.066597 2.892018 4.903333 1.414016 2.521195 14 C 2.865904 3.022774 5.904690 2.454007 3.875858 15 C 3.734437 3.827866 5.621858 2.984859 5.097470 16 C 1.752480 4.252206 7.197481 2.955560 4.305079 17 C 1.726679 6.375158 9.577548 5.015696 5.979501 18 C 2.557241 6.388634 8.830686 4.111242 5.403999 19 C 8.219730 11.627478 12.317626 8.020183 9.250044 20 C 4.001339 7.675374 9.531890 4.787577 6.121048 21 C 4.719490 8.774443 10.896526 6.117634 7.126042 22 C 6.096961 10.001797 11.696069 7.004783 8.038578 23 C 6.792660 10.267504 11.275857 6.805856 8.080901 24 C 6.322669 9.350979 9.963071 5.640091 7.209211 25 C 5.004929 8.028500 9.021721 4.501000 6.182075 26 C 5.301119 2.383640 3.638931 2.371474 3.037745 27 C 6.463019 3.636180 2.356613 2.665271 3.695079 28 C 7.631317 4.088941 1.353169 4.053461 4.710477 29 C 7.878018 3.629223 2.361151 4.970154 5.177984 30 C 6.960792 2.352493 3.621462 4.818923 4.729312 31 C 5.641093 1.363848 4.078513 3.702230 3.693716 32 H 8.075400 6.929521 6.856340 4.836776 3.137156 33 H 6.804896 3.418824 5.204956 4.382779 2.140192 34 H 4.142658 4.800089 5.762531 0.978790 3.278752 35 H 2.857139 2.307433 6.253356 3.369510 4.134730 36 H 2.458085 7.285390 10.656551 6.078728 6.901824 37 H 4.441854 8.789262 11.428767 6.623258 7.380393 38 H 6.791165 10.865208 12.746547 8.027288 8.889649 39 H 7.147316 9.786088 9.797339 5.820728 7.529118 40 H 4.951170 7.406480 8.008642 3.647476 5.676405 41 H 6.606182 4.526606 2.591899 2.269791 3.820071 42 H 8.909937 4.516623 2.603439 6.013978 6.146302 43 H 7.397539 2.561416 4.521452 5.786989 5.452355 44 H 4.165449 2.325127 6.193379 3.374612 2.075634 45 H 3.536680 3.858322 6.798102 2.728571 2.050083 46 H 4.233631 4.669871 5.494785 2.654174 5.234456 47 H 3.474363 4.409019 6.598505 3.965867 5.997807 48 H 4.626459 3.486992 4.908979 3.388479 5.301327 6 7 8 9 10 6 N 0.000000 7 N 2.270132 0.000000 8 N 4.512962 6.513336 0.000000 9 N 9.275253 11.398853 7.655934 0.000000 10 C 1.325077 1.363565 5.818925 10.082266 0.000000 11 C 2.213805 1.325940 5.733690 11.445759 2.095729 12 C 2.452878 3.620508 3.402714 10.094530 3.492992 13 C 3.319943 4.462432 2.997056 10.058373 4.328103 14 C 4.646822 5.947078 2.487483 10.083710 5.775012 15 C 5.785950 7.006772 3.188530 10.402045 6.846622 16 C 4.767198 6.487441 1.306181 8.919544 6.044929 17 C 6.111612 8.105814 2.313843 7.778837 7.427957 18 C 5.326932 7.451554 1.386365 6.880335 6.640609 19 C 8.341727 10.518566 6.508407 1.164277 9.231159 20 C 5.721008 7.966228 2.472600 5.406786 6.958682 21 C 6.648160 8.899740 3.747139 4.841626 7.839181 22 C 7.373035 9.631735 4.894673 3.516636 8.462368 23 C 7.288083 9.522882 5.108788 2.596187 8.292542 24 C 6.449428 8.653417 4.266102 3.519917 7.460472 25 C 5.614359 7.838417 2.882076 4.845006 6.753789 26 C 4.038892 4.423589 4.459021 11.400212 4.686009 27 C 4.414800 4.565459 5.220646 11.574249 4.824257 28 C 5.498553 5.141319 6.570867 12.892831 5.668081 29 C 6.190731 5.574989 7.247015 13.984634 6.330935 30 C 5.929706 5.454924 6.724349 13.851754 6.225797 31 C 4.922019 4.895903 5.396178 12.626215 5.450706 32 H 2.104038 2.155351 6.445367 9.808855 1.081661 33 H 3.243142 2.151013 6.222488 12.382665 3.154645 34 H 3.288185 5.110328 1.942845 8.201088 4.452575 35 H 5.118127 6.161883 3.328838 10.978130 6.177625 36 H 6.982777 8.990863 3.357261 7.733597 8.281387 37 H 7.022660 9.217332 4.087980 5.643544 8.232026 38 H 8.208235 10.443049 5.852258 3.498649 9.264499 39 H 6.695469 8.801206 4.903876 3.504741 7.593285 40 H 5.188143 7.318712 2.535365 5.657381 6.308975 41 H 4.212473 4.653417 4.969788 10.772934 4.644097 42 H 7.136697 6.300386 8.319413 14.986907 7.154345 43 H 6.723649 6.107676 7.482177 14.761963 6.985826 44 H 3.280390 3.963800 4.099850 11.015846 4.133239 45 H 2.544639 4.198031 2.790799 9.260471 3.769533 46 H 5.694644 7.058689 3.013495 9.681949 6.746783 47 H 6.685064 7.988418 3.477976 10.574692 7.804743 48 H 6.126288 7.018042 4.197515 11.368622 7.046354 11 12 13 14 15 11 C 0.000000 12 C 2.537716 0.000000 13 C 3.431140 1.562826 0.000000 14 C 4.837695 2.559262 1.576224 0.000000 15 C 5.957049 3.943306 2.582096 1.543104 0.000000 16 C 5.496729 2.990832 2.541997 1.510956 2.493196 17 C 7.264364 4.824593 4.851748 3.934943 4.693719 18 C 6.741568 4.422702 4.304887 3.688966 4.368635 19 C 10.480082 9.015951 8.972819 8.950552 9.298423 20 C 7.468527 5.405023 5.318774 4.953392 5.502248 21 C 8.462744 6.458492 6.572191 6.171842 6.795356 22 C 9.349830 7.538906 7.639926 7.371890 7.914016 23 C 9.357245 7.725535 7.671815 7.571459 7.966721 24 C 8.467554 6.870842 6.632003 6.621264 6.902686 25 C 7.483489 5.669558 5.374227 5.256591 5.590132 26 C 3.363901 2.534166 1.531927 2.554363 3.017466 27 C 3.817709 3.609390 2.547145 3.641493 3.684665 28 C 4.479518 4.751870 3.823101 4.789197 4.674832 29 C 4.764110 5.112795 4.369451 5.147153 5.114626 30 C 4.402399 4.418411 3.863454 4.443588 4.654397 31 C 3.701211 3.128591 2.571882 3.145299 3.634286 32 H 3.139870 4.480453 5.251076 6.679870 7.697665 33 H 1.080559 2.872347 3.645020 4.915387 5.986742 34 H 4.462537 2.679258 1.935685 2.487728 3.091075 35 H 4.932552 2.749639 2.174642 1.092503 2.158012 36 H 8.177661 5.781710 5.910164 4.970685 5.691976 37 H 8.701597 6.617411 6.867636 6.340020 7.071725 38 H 10.186280 8.402492 8.602874 8.302650 8.890840 39 H 8.717285 7.320729 6.967410 7.094036 7.243888 40 H 6.933434 5.175787 4.653649 4.632319 4.822186 41 H 4.121998 3.853855 2.742819 3.884138 3.840289 42 H 5.594876 6.160775 5.452958 6.197028 6.076516 43 H 5.030005 5.095708 4.710474 5.116278 5.364329 44 H 2.720718 1.090443 2.194625 2.819371 4.240904 45 H 3.305319 1.090168 2.184068 2.748922 4.203323 46 H 6.157640 4.254241 2.808246 2.179071 1.092265 47 H 6.899429 4.732425 3.531374 2.177604 1.093065 48 H 5.942278 4.266369 2.849514 2.183410 1.092380 16 17 18 19 20 16 C 0.000000 17 C 2.446135 0.000000 18 C 2.240290 1.373203 0.000000 19 C 7.764334 6.628751 5.716064 0.000000 20 C 3.609871 2.541488 1.473619 4.242518 0.000000 21 C 4.740728 3.035433 2.509607 3.726864 1.406813 22 C 5.999167 4.416307 3.784164 2.458938 2.431267 23 C 6.349018 5.221761 4.284156 1.431915 2.810603 24 C 5.561328 4.957487 3.775628 2.458906 2.431422 25 C 4.174866 3.775028 2.495541 3.727794 1.406114 26 C 3.889894 6.286803 5.796252 10.342959 6.805266 27 C 4.900622 7.280409 6.597254 10.581757 7.415775 28 C 6.155448 8.573250 7.950800 11.920713 8.797311 29 C 6.608665 9.035398 8.599817 12.973049 9.597421 30 C 5.901483 8.262618 8.008899 12.789491 9.142284 31 C 4.558581 6.899919 6.654189 11.543652 7.810661 32 H 6.835025 8.039468 7.163219 9.050591 7.274764 33 H 5.770074 7.662864 7.278005 11.386473 8.153064 34 H 2.450314 4.215405 3.199829 7.137021 3.809986 35 H 2.123626 4.281194 4.347975 9.831563 5.720266 36 H 3.504402 1.079853 2.215887 6.623765 2.944734 37 H 4.848412 2.746280 2.735025 4.591094 2.165733 38 H 6.886119 5.077283 4.656517 2.681556 3.413539 39 H 6.200895 5.896126 4.644198 2.681777 3.413789 40 H 3.796636 4.047926 2.697255 4.599849 2.155360 41 H 4.921715 7.182325 6.324130 9.823418 6.956458 42 H 7.671908 10.100912 9.675334 13.990920 10.667128 43 H 6.544311 8.820827 8.708082 13.681602 9.916496 44 H 3.389598 5.160725 5.030203 9.920570 6.154814 45 H 2.580606 3.968206 3.575960 8.169078 4.519104 46 H 2.782658 4.823248 4.216618 8.615327 5.115077 47 H 2.696235 4.494316 4.407402 9.462242 5.596564 48 H 3.447988 5.726855 5.426101 10.280671 6.552339 21 22 23 24 25 21 C 0.000000 22 C 1.387763 0.000000 23 C 2.417980 1.406331 0.000000 24 C 2.795091 2.432175 1.405241 0.000000 25 C 2.419899 2.795293 2.418132 1.388917 0.000000 26 C 8.086454 9.129221 9.081346 7.964365 6.751312 27 C 8.755940 9.665880 9.418583 8.188421 7.100885 28 C 10.140834 11.051789 10.780947 9.529214 8.465234 29 C 10.904906 11.915362 11.770786 10.573495 9.428265 30 C 10.384462 11.494470 11.512672 10.409900 9.175985 31 C 9.027443 10.160449 10.239155 9.188274 7.923271 32 H 8.067736 8.526543 8.252114 7.471276 6.952049 33 H 9.170567 10.143313 10.212608 9.310049 8.245832 34 H 5.147607 6.041448 5.883512 4.756886 3.563471 35 H 6.827986 8.099729 8.429264 7.566299 6.188414 36 H 2.935847 4.260248 5.288772 5.300647 4.301660 37 H 1.084485 2.134334 3.394897 3.879358 3.408093 38 H 2.148594 1.084313 2.162145 3.414662 3.879584 39 H 3.879542 3.414896 2.161143 1.084455 2.149818 40 H 3.401809 3.878644 3.399681 2.143562 1.083370 41 H 8.313957 9.109556 8.730982 7.449013 6.462792 42 H 11.981577 12.981342 12.808165 11.590398 10.466734 43 H 11.112422 12.274682 12.376057 11.319192 10.052523 44 H 7.129600 8.289682 8.599905 7.813943 6.574002 45 H 5.472244 6.570572 6.861204 6.129501 4.937811 46 H 6.473514 7.463777 7.346693 6.187516 4.955245 47 H 6.794430 7.954157 8.115357 7.150031 5.835630 48 H 7.860238 8.966506 8.971098 7.856200 6.571154 26 27 28 29 30 26 C 0.000000 27 C 1.399565 0.000000 28 C 2.414826 1.389100 0.000000 29 C 2.837578 2.436870 1.388695 0.000000 30 C 2.453127 2.794199 2.386365 1.394538 0.000000 31 C 1.399433 2.384168 2.725383 2.400335 1.388048 32 H 5.649790 5.645812 6.461409 7.215437 7.219417 33 H 3.236187 3.794845 4.211805 4.185485 3.674622 34 H 3.210195 3.627880 5.015370 5.901625 5.657205 35 H 2.779515 4.058864 5.017169 5.077828 4.123653 36 H 7.340274 8.355908 9.643500 10.075033 9.257762 37 H 8.393531 9.203350 10.574916 11.225890 10.581591 38 H 10.109027 10.691360 12.079569 12.913759 12.446639 39 H 8.181479 8.221147 9.508738 10.645326 10.623329 40 H 5.928570 6.161658 7.503846 8.516139 8.355989 41 H 2.152302 1.081704 2.147889 3.409381 3.875750 42 H 3.921144 3.412690 2.151244 1.083777 2.167759 43 H 3.419280 3.877655 3.384460 2.167769 1.084027 44 H 2.763830 4.020898 4.963793 5.023614 4.083501 45 H 3.476684 4.508223 5.736071 6.163614 5.456783 46 H 3.342427 3.673497 4.751116 5.456419 5.238566 47 H 4.027064 4.747326 5.657675 5.979509 5.424077 48 H 2.687830 3.215112 3.948596 4.255604 3.864817 31 32 33 34 35 31 C 0.000000 32 H 6.484195 0.000000 33 H 3.158387 4.169507 0.000000 34 H 4.452568 5.083231 5.042667 0.000000 35 H 2.852027 7.157848 4.802636 3.490343 0.000000 36 H 7.897400 8.845953 8.578283 5.257181 5.224656 37 H 9.201949 8.526900 9.341095 5.679644 6.844096 38 H 11.096647 9.288491 10.981020 7.066202 8.968347 39 H 9.478133 7.514419 9.588767 5.036718 8.101269 40 H 7.162062 6.569972 7.662220 2.771378 5.646806 41 H 3.373631 5.322148 4.360279 3.192263 4.540431 42 H 3.394455 7.993688 4.950310 6.955125 6.084189 43 H 2.138626 8.000891 4.151449 6.577109 4.594257 44 H 2.832892 5.172607 2.675367 3.655688 2.564867 45 H 4.125393 4.623018 3.788458 2.566784 3.040383 46 H 4.264033 7.490899 6.342104 2.673984 3.066980 47 H 4.446930 8.655223 6.893126 3.898739 2.515704 48 H 3.082599 7.938841 5.818283 3.766434 2.478671 36 37 38 39 40 36 H 0.000000 37 H 2.312343 0.000000 38 H 4.717606 2.457262 0.000000 39 H 6.314687 4.963782 4.310893 0.000000 40 H 4.775622 4.305577 4.962944 2.472022 0.000000 41 H 8.258846 8.871469 10.156797 7.379695 5.478178 42 H 11.136574 12.308264 13.985120 11.621243 9.534549 43 H 9.766969 11.226642 13.195628 11.585054 9.274503 44 H 6.051128 7.147227 9.099713 8.323619 6.127232 45 H 4.873528 5.584126 7.392702 6.691319 4.616533 46 H 5.833279 6.906981 8.487013 6.413455 4.080777 47 H 5.384215 6.977233 8.880282 7.569804 5.184931 48 H 6.721563 8.138219 9.953775 8.121553 5.737740 41 42 43 44 45 41 H 0.000000 42 H 4.293557 0.000000 43 H 4.959323 2.527260 0.000000 44 H 4.507556 6.024360 4.558667 0.000000 45 H 4.587442 7.222695 6.106388 1.770932 0.000000 46 H 3.519091 6.408933 6.070619 4.785907 4.436293 47 H 4.919306 6.891472 6.001041 4.919156 4.848068 48 H 3.580378 5.150107 4.557594 4.434022 4.762567 46 47 48 46 H 0.000000 47 H 1.774726 0.000000 48 H 1.774644 1.770266 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268405 0.0712627 0.0648351 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2590705134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.000928 -0.000103 0.000413 Rot= 1.000000 0.000010 0.000009 0.000032 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2952 910. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2826 2705. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445203 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 -0.000033653 -0.000115793 -0.000014034 2 9 0.000049922 -0.000025726 0.000001533 3 9 0.000062806 -0.000023866 -0.000027109 4 8 0.000077135 -0.000103375 0.000192290 5 7 0.000121706 0.000090562 -0.000035300 6 7 0.000005429 -0.000037392 0.000018825 7 7 0.000053396 0.000089815 -0.000046689 8 7 0.000026711 -0.000060294 -0.000004046 9 7 0.000184428 -0.000048176 -0.000027802 10 6 -0.000026977 -0.000054981 0.000042189 11 6 -0.000047693 -0.000000155 -0.000039453 12 6 -0.000090004 0.000001742 0.000038471 13 6 0.000013455 0.000009565 -0.000060314 14 6 -0.000137157 -0.000024078 -0.000040850 15 6 0.000014971 -0.000024176 -0.000027156 16 6 -0.000002597 0.000156146 0.000033122 17 6 0.000021104 0.000102003 0.000020988 18 6 -0.000024604 -0.000049837 -0.000017091 19 6 -0.000337058 0.000072621 0.000099314 20 6 -0.000023432 -0.000005516 -0.000019305 21 6 -0.000048808 0.000019194 0.000045081 22 6 -0.000012413 -0.000009150 0.000133995 23 6 0.000116564 -0.000014328 -0.000128895 24 6 0.000073738 -0.000020801 -0.000050255 25 6 0.000056276 -0.000003153 -0.000032437 26 6 -0.000069674 0.000063374 0.000003742 27 6 0.000007245 0.000023280 -0.000018153 28 6 -0.000034942 0.000015145 0.000040682 29 6 -0.000049932 0.000013980 0.000003537 30 6 -0.000013613 0.000025111 -0.000040973 31 6 0.000000764 -0.000015583 0.000020906 32 1 -0.000021198 -0.000010550 -0.000011828 33 1 0.000004049 -0.000024536 0.000047352 34 1 0.000051486 0.000018026 -0.000081050 35 1 0.000020490 -0.000043303 0.000038163 36 1 0.000008279 0.000027579 -0.000025113 37 1 0.000043903 -0.000032491 -0.000004888 38 1 -0.000011866 0.000009980 -0.000036240 39 1 -0.000030674 0.000011087 -0.000009566 40 1 -0.000003074 -0.000019940 0.000033727 41 1 -0.000011694 -0.000009320 -0.000022545 42 1 -0.000009818 -0.000001260 0.000012867 43 1 0.000032000 -0.000014312 0.000004827 44 1 0.000036505 -0.000040824 0.000008047 45 1 -0.000023315 0.000027594 -0.000049263 46 1 -0.000039518 0.000009270 -0.000012325 47 1 0.000036012 0.000048137 -0.000007940 48 1 -0.000014658 -0.000001293 0.000050962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337058 RMS 0.000058949 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 0.000306107 RMS 0.000036226 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.30D-06 DEPred=-3.37D-06 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 3.5676D-01 4.1695D-02 Trust test= 6.83D-01 RLast= 1.39D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00217 0.00234 0.00341 0.00719 0.00869 Eigenvalues --- 0.00893 0.01088 0.01186 0.01477 0.01544 Eigenvalues --- 0.01655 0.01738 0.01843 0.01908 0.02018 Eigenvalues --- 0.02021 0.02085 0.02092 0.02119 0.02128 Eigenvalues --- 0.02129 0.02133 0.02144 0.02161 0.02161 Eigenvalues --- 0.02168 0.02188 0.02194 0.02205 0.02217 Eigenvalues --- 0.02226 0.02300 0.02381 0.02438 0.02496 Eigenvalues --- 0.02789 0.03311 0.04343 0.04444 0.05035 Eigenvalues --- 0.05358 0.05514 0.05570 0.05867 0.06197 Eigenvalues --- 0.07031 0.07487 0.08135 0.09623 0.12734 Eigenvalues --- 0.15685 0.15975 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16015 0.16032 0.16103 0.16731 0.17533 Eigenvalues --- 0.18306 0.19051 0.20514 0.21916 0.22043 Eigenvalues --- 0.22353 0.22749 0.22987 0.23291 0.23666 Eigenvalues --- 0.23857 0.24223 0.24641 0.24723 0.24996 Eigenvalues --- 0.24999 0.25005 0.25126 0.25220 0.25479 Eigenvalues --- 0.26637 0.27501 0.28233 0.28684 0.29084 Eigenvalues --- 0.29756 0.31936 0.32364 0.34327 0.34425 Eigenvalues --- 0.34494 0.34634 0.34827 0.34900 0.35114 Eigenvalues --- 0.35345 0.35385 0.35405 0.35454 0.35475 Eigenvalues --- 0.35559 0.35696 0.35794 0.35894 0.35962 Eigenvalues --- 0.37101 0.38122 0.40693 0.41176 0.41865 Eigenvalues --- 0.42292 0.42487 0.44336 0.44770 0.45157 Eigenvalues --- 0.45864 0.46080 0.46208 0.46403 0.46578 Eigenvalues --- 0.47267 0.47533 0.47651 0.48976 0.50682 Eigenvalues --- 0.51116 0.52465 0.52760 0.54254 0.58437 Eigenvalues --- 0.61879 0.63705 1.25802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.94425824D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57664 0.22548 0.18320 0.00972 0.00496 Iteration 1 RMS(Cart)= 0.00186726 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31171 0.00000 0.00006 -0.00023 -0.00016 3.31154 R2 3.26295 -0.00004 -0.00005 0.00003 -0.00003 3.26292 R3 2.57730 -0.00005 -0.00007 0.00009 0.00001 2.57731 R4 2.55712 0.00007 0.00017 -0.00023 -0.00005 2.55706 R5 2.67210 0.00017 0.00022 -0.00017 0.00005 2.67215 R6 1.84965 -0.00009 0.00004 -0.00015 -0.00011 1.84953 R7 2.57367 -0.00002 0.00001 -0.00007 -0.00006 2.57361 R8 2.55242 -0.00001 -0.00011 0.00021 0.00010 2.55252 R9 2.74880 0.00010 0.00009 0.00002 0.00011 2.74890 R10 2.50403 -0.00002 -0.00001 0.00001 0.00000 2.50404 R11 2.57676 0.00007 0.00001 0.00006 0.00006 2.57683 R12 2.50566 0.00004 0.00010 -0.00015 -0.00005 2.50561 R13 2.46832 0.00005 -0.00005 0.00019 0.00014 2.46846 R14 2.61985 0.00002 0.00001 -0.00002 0.00000 2.61985 R15 2.20016 0.00013 0.00001 0.00004 0.00005 2.20021 R16 2.04404 -0.00003 0.00001 -0.00006 -0.00005 2.04399 R17 2.04196 -0.00004 0.00001 -0.00009 -0.00008 2.04188 R18 2.95331 0.00002 0.00001 0.00001 0.00001 2.95333 R19 2.06064 -0.00005 0.00002 -0.00013 -0.00011 2.06053 R20 2.06012 -0.00005 0.00000 -0.00009 -0.00009 2.06003 R21 2.97863 0.00010 -0.00013 0.00045 0.00032 2.97895 R22 2.89492 0.00003 -0.00006 0.00020 0.00014 2.89506 R23 2.91604 -0.00002 0.00001 -0.00007 -0.00005 2.91599 R24 2.85529 -0.00001 0.00001 -0.00006 -0.00006 2.85524 R25 2.06453 -0.00005 0.00005 -0.00019 -0.00014 2.06439 R26 2.06408 -0.00004 0.00003 -0.00011 -0.00009 2.06399 R27 2.06559 -0.00006 0.00003 -0.00016 -0.00013 2.06546 R28 2.06430 -0.00005 -0.00002 -0.00005 -0.00007 2.06423 R29 2.59498 0.00000 0.00000 0.00000 0.00000 2.59498 R30 2.04063 -0.00003 0.00001 -0.00006 -0.00006 2.04057 R31 2.78474 0.00002 -0.00001 0.00007 0.00005 2.78479 R32 2.70593 -0.00007 0.00002 -0.00015 -0.00012 2.70580 R33 2.65849 0.00005 -0.00001 0.00010 0.00008 2.65858 R34 2.65717 0.00006 -0.00006 0.00021 0.00015 2.65732 R35 2.62249 -0.00001 0.00006 -0.00014 -0.00008 2.62242 R36 2.04938 -0.00005 0.00001 -0.00010 -0.00009 2.04928 R37 2.65758 0.00003 -0.00006 0.00016 0.00011 2.65769 R38 2.04905 -0.00003 -0.00001 -0.00003 -0.00005 2.04901 R39 2.65552 0.00004 -0.00001 0.00008 0.00007 2.65559 R40 2.62467 -0.00001 0.00006 -0.00014 -0.00008 2.62459 R41 2.04932 -0.00003 -0.00002 0.00000 -0.00002 2.04930 R42 2.04727 -0.00004 0.00001 -0.00009 -0.00007 2.04720 R43 2.64480 0.00002 0.00003 -0.00005 -0.00002 2.64478 R44 2.64454 -0.00005 -0.00003 0.00001 -0.00002 2.64452 R45 2.62502 -0.00001 -0.00005 0.00008 0.00004 2.62505 R46 2.04412 -0.00001 0.00000 -0.00001 -0.00002 2.04411 R47 2.62425 0.00003 -0.00003 0.00009 0.00006 2.62431 R48 2.63529 -0.00004 0.00003 -0.00011 -0.00008 2.63522 R49 2.04804 -0.00001 0.00000 -0.00003 -0.00003 2.04801 R50 2.62303 0.00002 0.00003 -0.00005 -0.00002 2.62301 R51 2.04851 -0.00003 0.00001 -0.00007 -0.00006 2.04845 A1 1.55939 -0.00001 -0.00007 0.00012 0.00005 1.55944 A2 1.86000 0.00008 0.00024 -0.00019 0.00005 1.86004 A3 1.90930 0.00004 0.00007 -0.00003 0.00004 1.90934 A4 2.11340 -0.00004 -0.00017 0.00034 0.00017 2.11357 A5 2.26033 0.00000 0.00008 -0.00027 -0.00019 2.26013 A6 1.78771 -0.00003 -0.00010 0.00004 -0.00005 1.78766 A7 1.78670 -0.00005 -0.00011 0.00006 -0.00005 1.78665 A8 1.96494 -0.00003 0.00003 -0.00014 -0.00011 1.96483 A9 2.01054 0.00004 0.00011 -0.00005 0.00006 2.01060 A10 2.12196 -0.00003 -0.00003 -0.00005 -0.00009 2.12187 A11 2.15066 -0.00001 -0.00007 0.00010 0.00003 2.15068 A12 1.93053 0.00000 0.00002 -0.00002 0.00000 1.93052 A13 2.14621 -0.00003 0.00002 -0.00011 -0.00009 2.14612 A14 2.20639 0.00003 -0.00004 0.00014 0.00010 2.20649 A15 1.97740 0.00001 0.00000 0.00015 0.00015 1.97755 A16 1.89260 0.00000 -0.00009 0.00013 0.00005 1.89264 A17 1.85804 0.00001 -0.00016 0.00044 0.00028 1.85831 A18 1.92585 -0.00001 0.00009 -0.00020 -0.00011 1.92574 A19 1.91170 -0.00001 0.00004 -0.00019 -0.00015 1.91156 A20 1.89558 -0.00001 0.00012 -0.00034 -0.00022 1.89536 A21 1.91606 -0.00001 -0.00011 0.00014 0.00003 1.91609 A22 1.92312 0.00001 0.00029 -0.00041 -0.00012 1.92300 A23 1.87016 0.00005 0.00008 0.00027 0.00035 1.87051 A24 1.90648 0.00001 -0.00020 0.00023 0.00004 1.90651 A25 1.91877 -0.00004 -0.00004 -0.00009 -0.00014 1.91863 A26 1.92908 -0.00002 -0.00002 -0.00015 -0.00016 1.92892 A27 1.95018 -0.00001 0.00021 -0.00034 -0.00013 1.95005 A28 1.93446 0.00000 0.00019 -0.00044 -0.00025 1.93421 A29 1.88091 0.00001 -0.00022 0.00053 0.00031 1.88122 A30 1.91006 0.00002 -0.00012 0.00037 0.00025 1.91031 A31 1.89757 -0.00001 0.00003 -0.00012 -0.00009 1.89748 A32 1.88911 -0.00002 -0.00010 0.00002 -0.00008 1.88903 A33 1.92656 0.00003 0.00006 0.00006 0.00011 1.92668 A34 1.92372 -0.00002 -0.00001 -0.00010 -0.00011 1.92361 A35 1.93244 -0.00002 -0.00004 0.00002 -0.00002 1.93242 A36 1.89551 0.00000 -0.00002 0.00004 0.00002 1.89554 A37 1.89626 0.00000 0.00003 0.00000 0.00003 1.89629 A38 1.88839 0.00001 -0.00002 -0.00002 -0.00004 1.88835 A39 1.98019 0.00001 0.00002 0.00001 0.00004 1.98023 A40 2.14112 -0.00005 -0.00030 0.00062 0.00033 2.14144 A41 2.16154 0.00004 0.00026 -0.00064 -0.00038 2.16115 A42 1.93121 0.00003 0.00011 -0.00016 -0.00005 1.93116 A43 2.10375 -0.00003 -0.00008 0.00003 -0.00004 2.10370 A44 2.24801 0.00000 -0.00004 0.00011 0.00007 2.24808 A45 1.98896 -0.00001 -0.00009 0.00017 0.00008 1.98904 A46 2.08797 0.00003 0.00006 -0.00005 0.00002 2.08798 A47 2.20618 -0.00003 0.00003 -0.00012 -0.00009 2.20609 A48 2.11523 -0.00003 -0.00001 -0.00006 -0.00007 2.11516 A49 2.09633 0.00002 0.00006 -0.00006 -0.00001 2.09632 A50 2.07163 0.00001 -0.00005 0.00012 0.00007 2.07170 A51 2.11036 0.00001 0.00003 -0.00005 -0.00002 2.11033 A52 2.09799 0.00001 -0.00004 0.00013 0.00010 2.09809 A53 2.07470 -0.00002 0.00001 -0.00008 -0.00007 2.07463 A54 2.09183 -0.00004 0.00001 -0.00011 -0.00010 2.09173 A55 2.09826 0.00000 0.00002 -0.00008 -0.00006 2.09820 A56 2.09306 0.00004 -0.00003 0.00019 0.00016 2.09322 A57 2.09568 -0.00009 -0.00001 -0.00013 -0.00014 2.09554 A58 2.09696 0.00003 0.00004 -0.00008 -0.00004 2.09693 A59 2.09054 0.00006 -0.00003 0.00021 0.00018 2.09072 A60 2.09197 -0.00003 0.00001 -0.00013 -0.00012 2.09186 A61 2.09283 0.00004 -0.00001 0.00016 0.00014 2.09297 A62 2.09837 0.00000 0.00000 -0.00003 -0.00003 2.09835 A63 2.11001 0.00000 0.00003 -0.00004 -0.00001 2.11000 A64 2.08358 0.00001 -0.00002 0.00008 0.00006 2.08365 A65 2.08956 -0.00001 -0.00001 -0.00004 -0.00005 2.08951 A66 2.10475 0.00008 0.00003 0.00011 0.00014 2.10489 A67 2.13958 -0.00006 -0.00005 -0.00003 -0.00008 2.13950 A68 2.03880 -0.00002 0.00002 -0.00008 -0.00006 2.03874 A69 2.09406 0.00000 -0.00003 0.00005 0.00003 2.09409 A70 2.09044 0.00001 0.00007 -0.00009 -0.00002 2.09042 A71 2.09869 -0.00002 -0.00004 0.00003 -0.00001 2.09868 A72 2.06796 -0.00001 -0.00006 0.00006 0.00001 2.06796 A73 2.07495 0.00002 -0.00001 0.00006 0.00005 2.07500 A74 2.14028 -0.00001 0.00007 -0.00012 -0.00005 2.14023 A75 2.06042 0.00000 -0.00006 0.00012 0.00006 2.06048 A76 2.10200 0.00001 0.00009 -0.00013 -0.00004 2.10196 A77 2.12077 -0.00001 -0.00002 0.00001 -0.00002 2.12075 A78 2.08088 -0.00001 0.00004 -0.00011 -0.00007 2.08081 A79 2.12043 -0.00001 -0.00004 0.00003 0.00000 2.12043 A80 2.08187 0.00002 0.00000 0.00008 0.00007 2.08195 A81 2.08073 -0.00005 -0.00002 -0.00008 -0.00011 2.08062 A82 2.05052 0.00002 0.00006 -0.00005 0.00000 2.05053 A83 2.15193 0.00003 -0.00003 0.00014 0.00010 2.15204 A84 3.13791 0.00031 0.00216 0.00299 0.00515 3.14306 A85 3.14285 -0.00006 -0.00104 0.00196 0.00092 3.14377 D1 -0.00019 0.00006 0.00057 0.00107 0.00164 0.00146 D2 3.11434 0.00003 -0.00013 0.00105 0.00091 3.11525 D3 0.00740 -0.00006 -0.00056 -0.00114 -0.00171 0.00569 D4 -3.11351 -0.00002 -0.00031 -0.00032 -0.00063 -3.11414 D5 1.27589 0.00002 -0.00031 0.00163 0.00132 1.27720 D6 -0.82454 0.00000 -0.00019 0.00151 0.00133 -0.82322 D7 -2.92412 -0.00001 -0.00038 0.00176 0.00138 -2.92274 D8 0.00021 0.00000 0.00012 -0.00022 -0.00010 0.00011 D9 3.12446 0.00000 -0.00062 0.00169 0.00107 3.12553 D10 -0.00080 0.00000 -0.00018 0.00036 0.00018 -0.00062 D11 -3.13190 0.00001 0.00021 -0.00014 0.00007 -3.13183 D12 -3.12315 -0.00001 0.00064 -0.00177 -0.00112 -3.12427 D13 0.02894 0.00001 0.00103 -0.00226 -0.00124 0.02771 D14 -1.53958 0.00001 -0.00103 0.00326 0.00223 -1.53735 D15 2.59935 0.00001 -0.00108 0.00332 0.00224 2.60158 D16 0.56265 0.00001 -0.00109 0.00341 0.00232 0.56498 D17 1.58081 0.00001 -0.00193 0.00560 0.00367 1.58447 D18 -0.56345 0.00002 -0.00198 0.00566 0.00367 -0.55977 D19 -2.60014 0.00002 -0.00199 0.00575 0.00376 -2.59638 D20 0.00045 0.00000 -0.00002 0.00001 -0.00001 0.00044 D21 3.13427 0.00000 -0.00005 0.00018 0.00013 3.13441 D22 -0.00091 0.00000 -0.00008 0.00020 0.00012 -0.00079 D23 -3.13459 0.00000 -0.00005 0.00002 -0.00003 -3.13462 D24 0.00099 0.00000 0.00015 -0.00033 -0.00018 0.00082 D25 3.13164 -0.00001 -0.00025 0.00019 -0.00006 3.13158 D26 -0.00711 -0.00004 -0.00042 -0.00069 -0.00111 -0.00821 D27 -3.12127 -0.00001 0.00031 -0.00069 -0.00038 -3.12165 D28 0.01315 -0.00001 -0.00003 -0.00022 -0.00025 0.01290 D29 -3.14115 0.00001 0.00019 0.00008 0.00026 -3.14089 D30 0.94257 0.00001 -0.00084 0.00163 0.00079 0.94336 D31 3.05307 0.00003 -0.00067 0.00136 0.00069 3.05376 D32 -1.11056 -0.00002 -0.00084 0.00127 0.00042 -1.11014 D33 3.06833 0.00001 -0.00089 0.00176 0.00087 3.06921 D34 -1.10435 0.00003 -0.00072 0.00149 0.00077 -1.10358 D35 1.01520 -0.00002 -0.00089 0.00140 0.00051 1.01571 D36 -1.12893 -0.00001 -0.00066 0.00111 0.00044 -1.12849 D37 0.98157 0.00001 -0.00049 0.00083 0.00034 0.98191 D38 3.10112 -0.00004 -0.00067 0.00074 0.00008 3.10119 D39 -1.06204 -0.00003 -0.00062 0.00082 0.00020 -1.06184 D40 1.07336 -0.00001 -0.00050 0.00075 0.00025 1.07361 D41 3.13753 -0.00002 -0.00064 0.00084 0.00020 3.13773 D42 3.11495 -0.00003 -0.00055 0.00076 0.00021 3.11516 D43 -1.03283 -0.00001 -0.00043 0.00068 0.00026 -1.03257 D44 1.03134 -0.00002 -0.00057 0.00078 0.00021 1.03154 D45 1.00166 0.00002 -0.00036 0.00082 0.00046 1.00212 D46 3.13706 0.00005 -0.00023 0.00074 0.00051 3.13757 D47 -1.08196 0.00003 -0.00038 0.00083 0.00046 -1.08150 D48 -0.00798 0.00001 0.00009 -0.00029 -0.00019 -0.00818 D49 -3.13768 0.00001 0.00037 -0.00096 -0.00059 -3.13827 D50 2.07345 0.00001 -0.00001 -0.00001 -0.00002 2.07343 D51 -1.05625 0.00001 0.00026 -0.00068 -0.00042 -1.05667 D52 -2.10376 -0.00002 -0.00030 0.00013 -0.00017 -2.10393 D53 1.04973 -0.00002 -0.00003 -0.00054 -0.00057 1.04916 D54 1.01090 0.00001 -0.00037 0.00095 0.00058 1.01148 D55 3.10481 0.00001 -0.00036 0.00097 0.00061 3.10542 D56 -1.08958 -0.00001 -0.00042 0.00090 0.00048 -1.08910 D57 -1.13841 -0.00001 -0.00067 0.00148 0.00081 -1.13759 D58 0.95550 0.00000 -0.00066 0.00150 0.00084 0.95634 D59 3.04430 -0.00002 -0.00072 0.00143 0.00071 3.04501 D60 3.08465 0.00001 -0.00050 0.00132 0.00082 3.08547 D61 -1.10463 0.00002 -0.00049 0.00134 0.00085 -1.10378 D62 0.98417 0.00000 -0.00055 0.00127 0.00072 0.98489 D63 2.35976 0.00002 0.00137 -0.00219 -0.00082 2.35894 D64 -0.81173 -0.00002 0.00058 -0.00220 -0.00162 -0.81335 D65 -1.76483 0.00002 0.00168 -0.00267 -0.00098 -1.76582 D66 1.34686 -0.00001 0.00090 -0.00268 -0.00178 1.34508 D67 0.30057 0.00001 0.00159 -0.00259 -0.00100 0.29957 D68 -2.87092 -0.00002 0.00081 -0.00261 -0.00180 -2.87272 D69 -0.01301 0.00005 0.00046 0.00102 0.00149 -0.01153 D70 -3.14088 0.00004 0.00023 0.00070 0.00093 -3.13995 D71 3.10572 0.00001 0.00018 0.00011 0.00029 3.10601 D72 -0.02215 -0.00001 -0.00005 -0.00021 -0.00026 -0.02241 D73 2.88018 0.00000 -0.00059 0.00113 0.00054 2.88072 D74 -0.26323 0.00000 -0.00055 0.00111 0.00057 -0.26266 D75 -0.27585 0.00002 -0.00035 0.00147 0.00113 -0.27472 D76 2.86393 0.00002 -0.00030 0.00146 0.00116 2.86509 D77 3.13044 0.00000 0.00005 0.00002 0.00007 3.13050 D78 -0.02886 0.00001 0.00003 0.00017 0.00019 -0.02866 D79 -0.00937 0.00000 0.00000 0.00004 0.00004 -0.00933 D80 3.11453 0.00000 -0.00002 0.00018 0.00016 3.11469 D81 -3.13350 0.00000 -0.00004 -0.00004 -0.00008 -3.13358 D82 -0.00052 -0.00001 -0.00005 -0.00013 -0.00019 -0.00071 D83 0.00633 0.00000 0.00000 -0.00006 -0.00005 0.00627 D84 3.13930 -0.00001 -0.00001 -0.00015 -0.00016 3.13914 D85 0.00609 0.00000 -0.00001 0.00002 0.00002 0.00611 D86 3.13866 0.00000 -0.00002 0.00007 0.00004 3.13870 D87 -3.11804 0.00000 0.00001 -0.00012 -0.00011 -3.11814 D88 0.01454 0.00000 0.00000 -0.00008 -0.00008 0.01446 D89 3.13874 0.00000 -0.00005 0.00002 -0.00003 3.13872 D90 0.00035 0.00000 0.00001 -0.00007 -0.00006 0.00029 D91 0.00615 0.00000 -0.00003 -0.00002 -0.00005 0.00609 D92 -3.13225 0.00000 0.00002 -0.00011 -0.00009 -3.13234 D93 3.14145 0.00000 0.00005 -0.00003 0.00002 3.14147 D94 0.00343 0.00000 0.00004 0.00004 0.00008 0.00351 D95 -0.00334 0.00000 -0.00001 0.00006 0.00005 -0.00329 D96 -3.14136 0.00000 -0.00002 0.00013 0.00011 -3.14125 D97 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D98 -3.13301 0.00001 0.00001 0.00010 0.00012 -3.13289 D99 3.13795 0.00000 0.00001 -0.00007 -0.00005 3.13789 D100 0.00500 0.00000 0.00003 0.00003 0.00005 0.00505 D101 -3.13030 0.00000 0.00017 -0.00039 -0.00022 -3.13051 D102 0.01179 0.00001 0.00022 -0.00030 -0.00008 0.01172 D103 0.00007 0.00000 -0.00008 0.00024 0.00016 0.00022 D104 -3.14103 0.00001 -0.00004 0.00034 0.00030 -3.14073 D105 -0.00857 0.00000 -0.00034 0.00083 0.00049 -0.00808 D106 3.13087 0.00000 -0.00011 0.00032 0.00021 3.13108 D107 -3.13869 0.00000 -0.00007 0.00018 0.00011 -3.13858 D108 0.00075 0.00000 0.00015 -0.00033 -0.00018 0.00057 D109 3.14081 0.00000 0.00001 -0.00005 -0.00004 3.14077 D110 -0.00077 0.00000 -0.00004 -0.00002 -0.00007 -0.00084 D111 -0.00128 -0.00001 -0.00004 -0.00014 -0.00018 -0.00146 D112 3.14032 -0.00001 -0.00009 -0.00012 -0.00021 3.14011 D113 -3.14093 0.00000 0.00006 -0.00010 -0.00004 -3.14097 D114 0.00067 0.00000 -0.00001 0.00000 -0.00001 0.00066 D115 0.00066 0.00000 0.00011 -0.00013 -0.00002 0.00064 D116 -3.14093 0.00000 0.00005 -0.00003 0.00002 -3.14091 D117 0.00015 0.00000 -0.00005 0.00005 0.00000 0.00015 D118 -3.14086 0.00000 -0.00003 -0.00001 -0.00004 -3.14089 D119 -3.14145 0.00000 0.00002 -0.00005 -0.00003 -3.14148 D120 0.00073 0.00000 0.00003 -0.00011 -0.00008 0.00066 D121 3.13860 0.00000 0.00014 -0.00032 -0.00018 3.13842 D122 -0.00087 0.00000 -0.00008 0.00018 0.00010 -0.00077 D123 -0.00356 0.00000 0.00012 -0.00026 -0.00014 -0.00371 D124 3.14015 0.00000 -0.00010 0.00024 0.00014 3.14029 Item Value Threshold Converged? Maximum Force 0.000306 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.009061 0.000006 NO RMS Displacement 0.001867 0.000004 NO Predicted change in Energy=-1.289752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978597 7.978909 6.708285 2 9 0 -1.990463 10.824418 2.784972 3 9 0 2.389810 9.337749 -0.081875 4 8 0 1.103483 8.426731 4.471592 5 7 0 1.119740 11.246093 5.077822 6 7 0 2.163549 10.971459 5.908360 7 7 0 2.660496 12.730490 4.561998 8 7 0 -0.491446 7.368998 6.503864 9 7 0 3.759225 4.164004 12.004585 10 6 0 3.055347 11.886644 5.557698 11 6 0 1.438853 12.294133 4.287718 12 6 0 -0.096579 10.448907 5.110821 13 6 0 -0.042599 9.199496 4.173534 14 6 0 -1.347288 8.339030 4.379464 15 6 0 -1.371202 7.106554 3.451284 16 6 0 -1.472795 7.889276 5.816428 17 6 0 -2.190962 7.268878 8.070951 18 6 0 -0.870682 7.016693 7.789968 19 6 0 2.975317 4.650441 11.294325 20 6 0 0.118092 6.415168 8.702180 21 6 0 -0.123743 6.330571 10.085512 22 6 0 0.805747 5.751151 10.937623 23 6 0 2.011447 5.246052 10.418885 24 6 0 2.268273 5.331385 9.039913 25 6 0 1.329036 5.910184 8.196229 26 6 0 0.080701 9.646900 2.713516 27 6 0 1.194621 9.282795 1.948423 28 6 0 1.299588 9.706608 0.629706 29 6 0 0.331978 10.491396 0.016196 30 6 0 -0.783971 10.862098 0.765769 31 6 0 -0.886378 10.438278 2.083548 32 1 0 4.020576 11.951456 6.041496 33 1 0 0.762396 12.702002 3.550451 34 1 0 0.925364 7.980646 5.324349 35 1 0 -2.205470 8.972409 4.143348 36 1 0 -2.741232 7.063264 8.977009 37 1 0 -1.038327 6.734692 10.505300 38 1 0 0.608929 5.694294 12.002381 39 1 0 3.197140 4.942299 8.637628 40 1 0 1.525743 5.967529 7.132451 41 1 0 1.971065 8.670922 2.387524 42 1 0 0.449820 10.801553 -1.015528 43 1 0 -1.572985 11.473048 0.342403 44 1 0 -0.936345 11.089622 4.840240 45 1 0 -0.225553 10.124359 6.143487 46 1 0 -0.492292 6.481936 3.625382 47 1 0 -2.266672 6.508938 3.640031 48 1 0 -1.380118 7.412552 2.402713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.946283 0.000000 3 F 8.761992 5.442039 0.000000 4 O 4.676187 4.262171 4.818573 0.000000 5 N 5.489013 3.886945 5.646001 2.883848 0.000000 6 N 6.003074 5.199326 6.213141 3.108646 1.361893 7 N 7.680068 5.331262 5.757562 4.577642 2.200781 8 N 2.568988 5.293122 7.453158 2.791546 4.434115 9 N 9.380967 12.744461 13.218375 9.053717 10.251970 10 C 7.280297 5.854617 6.224515 4.118300 2.094555 11 C 6.632810 4.022253 5.360771 3.886268 1.350736 12 C 4.118107 3.022810 5.863522 2.436792 1.454657 13 C 4.066310 2.891825 4.903492 1.414040 2.521375 14 C 2.866054 3.022124 5.904818 2.454070 3.876203 15 C 3.735342 3.827528 5.621980 2.984622 5.097667 16 C 1.752393 4.251208 7.197762 2.955445 4.305229 17 C 1.726665 6.373668 9.577697 5.014916 5.978111 18 C 2.557187 6.387697 8.830856 4.110615 5.404196 19 C 8.219462 11.626954 12.317938 8.019589 9.251524 20 C 4.001298 7.674688 9.532145 4.786988 6.121854 21 C 4.719414 8.773664 10.896642 6.116867 7.126399 22 C 6.096840 10.001127 11.696250 7.004065 8.039293 23 C 6.792466 10.266941 11.276129 6.805249 8.082239 24 C 6.322619 9.350644 9.963570 5.639810 7.211176 25 C 5.004928 8.028106 9.022220 4.500756 6.183866 26 C 5.300913 2.383564 3.638924 2.371862 3.037592 27 C 6.463138 3.636094 2.356609 2.665996 3.695036 28 C 7.631313 4.088901 1.353140 4.054212 4.710425 29 C 7.877598 3.629154 2.361185 4.970776 5.177857 30 C 6.960076 2.352493 3.621468 4.819400 4.729204 31 C 5.640396 1.363856 4.078435 3.702516 3.693610 32 H 8.075529 6.928763 6.854672 4.837118 3.137045 33 H 6.802540 3.418993 5.211571 4.386659 2.140147 34 H 4.142004 4.799743 5.763123 0.978730 3.280503 35 H 2.857214 2.306805 6.253205 3.369671 4.135203 36 H 2.458019 7.283630 10.656653 6.077801 6.899770 37 H 4.441852 8.788395 11.428749 6.622385 7.380210 38 H 6.790969 10.864421 12.746589 8.026430 8.890046 39 H 7.147244 9.785916 9.798035 5.820698 7.531642 40 H 4.951227 7.406326 8.009463 3.647760 5.678871 41 H 6.606588 4.526502 2.591899 2.270609 3.820205 42 H 8.909470 4.516559 2.603458 6.014611 6.146164 43 H 7.396567 2.561474 4.521422 5.787377 5.452199 44 H 4.163763 2.325000 6.193511 3.374580 2.075672 45 H 3.535704 3.858059 6.798089 2.728280 2.050303 46 H 4.234020 4.669900 5.495993 2.654205 5.235019 47 H 3.475894 4.408037 6.598301 3.965775 5.997972 48 H 4.627510 3.487044 4.908351 3.387786 5.301088 6 7 8 9 10 6 N 0.000000 7 N 2.270207 0.000000 8 N 4.514570 6.515457 0.000000 9 N 9.276399 11.401052 7.654941 0.000000 10 C 1.325078 1.363599 5.821005 10.084491 0.000000 11 C 2.213850 1.325914 5.735356 11.446972 2.095698 12 C 2.453020 3.620537 3.403282 10.094117 3.493054 13 C 3.319121 4.463804 2.997102 10.056610 4.328273 14 C 4.646846 5.948157 2.487268 10.082152 5.775552 15 C 5.785256 7.008348 3.187647 10.398983 6.846940 16 C 4.767735 6.488070 1.306255 8.918799 6.045657 17 C 6.111274 8.104234 2.313902 7.779360 7.427245 18 C 5.327962 7.452280 1.386363 6.880179 6.641774 19 C 8.344031 10.521907 6.508265 1.164303 9.234605 20 C 5.722683 7.967949 2.472634 5.406614 6.960767 21 C 6.649672 8.900570 3.747230 4.842964 7.840769 22 C 7.374871 9.633268 4.894727 3.518590 8.464548 23 C 7.290285 9.525818 5.108695 2.596151 8.295682 24 C 6.451978 8.657501 4.266083 3.517811 7.464364 25 C 5.616695 7.842002 2.882082 4.843401 6.757224 26 C 4.037294 4.425015 4.459028 11.398142 4.685546 27 C 4.412654 4.567950 5.220870 11.571759 4.823816 28 C 5.496405 5.143817 6.570993 12.890234 5.667482 29 C 6.188919 5.576725 7.246877 13.982252 6.330221 30 C 5.928413 5.455877 6.724065 13.849768 6.225162 31 C 4.920928 4.896659 5.395891 12.624386 5.450200 32 H 2.103965 2.155372 6.447561 9.811785 1.081632 33 H 3.243107 2.151005 6.223801 12.383488 3.154596 34 H 3.289245 5.113988 1.942349 8.198968 4.455120 35 H 5.118574 6.162472 3.328790 10.977131 6.178135 36 H 6.981939 8.988239 3.357299 7.734847 8.279917 37 H 7.023821 9.217034 4.088143 5.645599 8.232834 38 H 8.209897 10.443959 5.852278 3.502307 9.266289 39 H 6.698357 8.806513 4.903824 3.501154 7.598027 40 H 5.190810 7.323424 2.535408 5.654983 6.313118 41 H 4.210203 4.656581 4.970233 10.770222 4.643979 42 H 7.134842 6.302118 8.319235 14.984411 7.153565 43 H 6.722586 6.108069 7.481748 14.760117 6.985114 44 H 3.280882 3.963223 4.099832 11.015462 4.133231 45 H 2.545716 4.197893 2.791520 9.260494 3.770027 46 H 5.693971 7.061286 3.012065 9.677770 6.747627 47 H 6.684779 7.989664 3.477452 10.572413 7.805195 48 H 6.124782 7.019226 4.196555 11.364940 7.045905 11 12 13 14 15 11 C 0.000000 12 C 2.537698 0.000000 13 C 3.432859 1.562833 0.000000 14 C 4.838785 2.559441 1.576395 0.000000 15 C 5.958776 3.943356 2.582100 1.543077 0.000000 16 C 5.497037 2.990579 2.541897 1.510926 2.493368 17 C 7.262341 4.823007 4.851042 3.934983 4.694644 18 C 6.741742 4.422347 4.304526 3.688803 4.368383 19 C 10.482332 9.016344 8.972591 8.950190 9.297205 20 C 7.469546 5.405089 5.318546 4.953226 5.501629 21 C 8.462871 6.458248 6.571818 6.171705 6.794945 22 C 9.350544 7.538881 7.639612 7.371711 7.913374 23 C 9.359195 7.725867 7.671586 7.571144 7.965629 24 C 8.470605 6.871631 6.632048 6.621026 6.901433 25 C 7.486209 5.670285 5.374294 5.256396 5.589016 26 C 3.366086 2.534110 1.532001 2.554420 3.017563 27 C 3.821009 3.609401 2.547307 3.641696 3.684843 28 C 4.482826 4.751913 3.823264 4.789249 4.674902 29 C 4.766648 5.112795 4.369528 5.146913 5.114471 30 C 4.404065 4.418451 3.863514 4.443196 4.654132 31 C 3.702603 3.128622 2.571884 3.144918 3.634026 32 H 3.139818 4.480488 5.250901 6.680265 7.697633 33 H 1.080516 2.872112 3.647437 4.916661 5.989250 34 H 4.465920 2.679976 1.935697 2.487206 3.089762 35 H 4.933132 2.750177 2.174969 1.092428 2.157863 36 H 8.174629 5.779635 5.909271 4.970723 5.693197 37 H 8.700698 6.616849 6.867168 6.339971 7.071650 38 H 10.186397 8.402243 8.602429 8.302426 8.890257 39 H 8.721397 7.321863 6.967623 7.093770 7.242370 40 H 6.937289 5.177033 4.654084 4.632198 4.820857 41 H 4.125730 3.853923 2.743003 3.884512 3.840518 42 H 5.597357 6.160768 5.453021 6.196738 6.076311 43 H 5.030990 5.095729 4.710486 5.115747 5.363966 44 H 2.719871 1.090384 2.194505 2.819033 4.240652 45 H 3.304852 1.090121 2.183932 2.749085 4.203287 46 H 6.160329 4.254407 2.808528 2.179095 1.092218 47 H 6.900645 4.732429 3.531321 2.177445 1.092994 48 H 5.943877 4.266236 2.849199 2.183342 1.092344 16 17 18 19 20 16 C 0.000000 17 C 2.446126 0.000000 18 C 2.240268 1.373204 0.000000 19 C 7.764220 6.628483 5.715888 0.000000 20 C 3.609914 2.541456 1.473647 4.242313 0.000000 21 C 4.740736 3.035172 2.509622 3.726693 1.406858 22 C 5.999164 4.416058 3.784143 2.458828 2.431254 23 C 6.348951 5.221576 4.284045 1.431850 2.810463 24 C 5.561407 4.957574 3.775667 2.458855 2.431446 25 C 4.174987 3.775200 2.495630 3.727652 1.406194 26 C 3.889815 6.286299 5.795989 10.342808 6.805114 27 C 4.900864 7.280343 6.597298 10.581846 7.415890 28 C 6.155558 8.573132 7.950790 11.920864 8.797405 29 C 6.608398 9.034873 8.599504 12.973056 9.597275 30 C 5.900958 8.261752 8.008372 12.789348 9.141964 31 C 4.558036 6.898988 6.653624 11.543403 7.810292 32 H 6.835868 8.039181 7.164736 9.054810 7.277300 33 H 5.770014 7.660031 7.277581 11.388250 8.153509 34 H 2.449828 4.214490 3.199103 7.136749 3.809481 35 H 2.123485 4.281156 4.347910 9.831401 5.720260 36 H 3.504354 1.079822 2.215896 6.623489 2.944706 37 H 4.848437 2.745902 2.735079 4.590860 2.165789 38 H 6.886039 5.076894 4.656438 2.681560 3.413490 39 H 6.200979 5.896248 4.644223 2.681869 3.413802 40 H 3.796875 4.048233 2.697392 4.599693 2.155438 41 H 4.922248 7.182585 6.324428 9.823639 6.956781 42 H 7.671600 10.100378 9.675001 13.990954 10.666971 43 H 6.543578 8.819716 8.707385 13.681360 9.916035 44 H 3.388648 5.158453 5.029310 9.920653 6.154424 45 H 2.580345 3.966324 3.575567 8.169485 4.519192 46 H 2.782566 4.823675 4.215793 8.613441 5.113795 47 H 2.696717 4.496254 4.407786 9.461537 5.596538 48 H 3.448088 5.727743 5.425748 10.279097 6.551541 21 22 23 24 25 21 C 0.000000 22 C 1.387722 0.000000 23 C 2.417924 1.406388 0.000000 24 C 2.795244 2.432383 1.405277 0.000000 25 C 2.420058 2.795417 2.418047 1.388876 0.000000 26 C 8.086171 9.128992 9.081187 7.964448 6.751410 27 C 8.755908 9.665891 9.418664 8.188748 7.101244 28 C 10.140797 11.051817 10.781063 9.529560 8.465576 29 C 10.904644 11.915198 11.770734 10.573666 9.428392 30 C 10.384038 11.494155 11.512471 10.409920 9.175947 31 C 9.026976 10.160073 10.238869 9.188210 7.923167 32 H 8.069931 8.529418 8.255942 7.475721 6.955877 33 H 9.169918 10.143299 10.214044 9.312779 8.248220 34 H 5.147042 6.041009 5.883186 4.756827 3.563350 35 H 6.828046 8.099760 8.429146 7.566227 6.188361 36 H 2.935450 4.259895 5.288594 5.300802 4.301894 37 H 1.084435 2.134213 3.394795 3.879463 3.408229 38 H 2.148499 1.084288 2.162276 3.414871 3.879685 39 H 3.879682 3.415109 2.161251 1.084442 2.149755 40 H 3.401936 3.878730 3.399571 2.143464 1.083331 41 H 8.314113 9.109731 8.731215 7.449504 6.463353 42 H 11.981308 12.981181 12.808125 11.590574 10.466852 43 H 11.111864 12.274247 12.375747 11.319097 10.052351 44 H 7.128938 8.289284 8.599888 7.814353 6.574283 45 H 5.471997 6.570561 6.861565 6.130339 4.938600 46 H 6.472404 7.462426 7.344916 6.185598 4.953461 47 H 6.794717 7.954171 8.114804 7.149201 5.834944 48 H 7.859679 8.965654 8.969696 7.854581 6.569738 26 27 28 29 30 26 C 0.000000 27 C 1.399556 0.000000 28 C 2.414853 1.389118 0.000000 29 C 2.837578 2.436877 1.388724 0.000000 30 C 2.453178 2.794225 2.386397 1.394497 0.000000 31 C 1.399422 2.384105 2.725334 2.400241 1.388039 32 H 5.648809 5.644557 6.459922 7.213998 7.218287 33 H 3.240187 3.800564 4.218022 4.190823 3.678444 34 H 3.210344 3.628356 5.015841 5.901903 5.657318 35 H 2.779557 4.058898 5.016987 5.077336 4.123060 36 H 7.339607 8.355734 9.643286 10.074368 9.256699 37 H 8.393157 9.203208 10.574757 11.225501 10.581051 38 H 10.108667 10.691232 12.079463 12.913463 12.446197 39 H 8.181722 8.221646 9.509268 10.645690 10.623532 40 H 5.928989 6.162368 7.504502 8.516545 8.356209 41 H 2.152273 1.081695 2.147895 3.409388 3.875767 42 H 3.921128 3.412677 2.151234 1.083762 2.167701 43 H 3.419308 3.877647 3.384454 2.167703 1.083993 44 H 2.763835 4.020976 4.963942 5.023736 4.083662 45 H 3.476559 4.508180 5.736057 6.163542 5.456733 46 H 3.343176 3.674600 4.752202 5.457235 5.239112 47 H 4.026835 4.747249 5.657328 5.978723 5.423079 48 H 2.687546 3.214571 3.948046 4.255116 3.864498 31 32 33 34 35 31 C 0.000000 32 H 6.483307 0.000000 33 H 3.161440 4.169456 0.000000 34 H 4.452545 5.085466 5.046233 0.000000 35 H 2.851587 7.158306 4.803084 3.490055 0.000000 36 H 7.896266 8.844983 8.574282 5.256182 5.224573 37 H 9.201388 8.528345 9.339235 5.678973 6.844271 38 H 11.096152 9.291047 10.980284 7.065667 8.968349 39 H 9.478232 7.519723 9.592724 5.036898 8.101145 40 H 7.162217 6.574326 7.665934 2.771701 5.646769 41 H 3.373564 5.321082 4.366107 3.192947 4.540623 42 H 3.394358 7.992132 4.955560 6.955408 6.083612 43 H 2.138636 7.999779 4.154023 6.577112 4.593518 44 H 2.833037 5.172702 2.673770 3.655961 2.564942 45 H 4.125329 4.623667 3.787363 2.567314 3.040990 46 H 4.264411 7.491277 6.345792 2.672522 3.066875 47 H 4.446073 8.655491 6.894731 3.897685 2.515107 48 H 3.082314 7.937877 5.821164 3.764829 2.478744 36 37 38 39 40 36 H 0.000000 37 H 2.311605 0.000000 38 H 4.717047 2.457058 0.000000 39 H 6.314898 4.963874 4.311136 0.000000 40 H 4.775993 4.305706 4.963006 2.471886 0.000000 41 H 8.259032 8.871511 10.156830 7.380358 5.479140 42 H 11.135907 12.307860 13.984827 11.621620 9.534934 43 H 9.765624 11.225968 13.195069 11.585143 9.274568 44 H 6.048309 7.146238 9.099104 8.324388 6.127965 45 H 4.871119 5.583535 7.392461 6.692482 4.617827 46 H 5.834002 6.906179 8.485704 6.411318 4.078800 47 H 5.386634 6.977945 8.880407 7.568591 5.183873 48 H 6.722798 8.138073 9.953007 8.119582 5.736074 41 42 43 44 45 41 H 0.000000 42 H 4.293547 0.000000 43 H 4.959306 2.527177 0.000000 44 H 4.507655 6.024488 4.558823 0.000000 45 H 4.587469 7.222619 6.106317 1.770709 0.000000 46 H 3.520239 6.409737 6.071001 4.785795 4.436130 47 H 4.919488 6.890581 5.999828 4.918632 4.848168 48 H 3.579686 5.149599 4.557378 4.433883 4.762385 46 47 48 46 H 0.000000 47 H 1.774645 0.000000 48 H 1.774599 1.770156 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2267902 0.0712560 0.0648432 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2136086049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.000691 0.000561 -0.000879 Rot= 1.000000 -0.000023 -0.000010 0.000018 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 6.11D-15 for 3701. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1372 740. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3701. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2432 1741. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445284 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 -0.000015755 0.000027811 0.000028034 2 9 0.000035220 -0.000016361 -0.000011006 3 9 0.000074054 -0.000026866 -0.000039544 4 8 0.000068065 -0.000049377 0.000055325 5 7 0.000042141 0.000111839 -0.000052442 6 7 0.000003894 -0.000006090 0.000022330 7 7 0.000060349 0.000074900 -0.000016877 8 7 -0.000031441 0.000004586 0.000032793 9 7 0.000040627 0.000040723 0.000100298 10 6 -0.000015545 -0.000061734 0.000022306 11 6 -0.000048015 -0.000062880 -0.000011406 12 6 -0.000056117 -0.000053218 0.000028872 13 6 -0.000032555 0.000023382 -0.000077542 14 6 -0.000083903 -0.000018173 -0.000028063 15 6 0.000014175 -0.000004539 -0.000007792 16 6 0.000045212 -0.000020950 -0.000011235 17 6 -0.000004248 -0.000011535 -0.000059159 18 6 0.000028243 0.000000220 0.000032406 19 6 -0.000036558 -0.000105166 -0.000179957 20 6 -0.000005603 0.000004774 -0.000019516 21 6 -0.000033860 0.000010416 -0.000013746 22 6 0.000033703 -0.000011517 0.000038934 23 6 -0.000035463 0.000060580 0.000076097 24 6 0.000072451 -0.000031058 0.000001776 25 6 -0.000027166 0.000018499 0.000008826 26 6 -0.000060417 0.000018295 0.000015355 27 6 0.000012806 0.000017195 -0.000016342 28 6 -0.000069755 0.000028523 0.000067610 29 6 -0.000006483 -0.000011052 -0.000012248 30 6 -0.000003225 0.000009807 -0.000016625 31 6 -0.000003927 0.000019379 0.000060011 32 1 -0.000000896 -0.000002339 -0.000006419 33 1 -0.000014641 -0.000010134 0.000020326 34 1 0.000046397 0.000003994 -0.000017298 35 1 0.000011941 0.000004672 0.000021788 36 1 -0.000002904 0.000010753 -0.000013215 37 1 0.000013502 -0.000015247 -0.000005208 38 1 0.000001963 0.000003025 -0.000019709 39 1 -0.000019163 0.000007867 0.000003549 40 1 -0.000003932 -0.000009005 0.000007775 41 1 0.000001470 -0.000012885 -0.000014219 42 1 -0.000007280 0.000002863 0.000001611 43 1 0.000012749 -0.000003119 0.000000275 44 1 0.000031202 0.000001521 -0.000010836 45 1 -0.000003143 0.000021143 -0.000006538 46 1 -0.000015853 -0.000003383 -0.000009635 47 1 0.000000147 0.000014158 0.000000905 48 1 -0.000012465 0.000005702 0.000029377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179957 RMS 0.000037518 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 0.000139368 RMS 0.000024011 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -8.17D-07 DEPred=-1.29D-06 R= 6.33D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 3.5676D-01 3.4489D-02 Trust test= 6.33D-01 RLast= 1.15D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00180 0.00232 0.00338 0.00711 0.00874 Eigenvalues --- 0.00903 0.01084 0.01203 0.01502 0.01558 Eigenvalues --- 0.01729 0.01742 0.01891 0.02017 0.02020 Eigenvalues --- 0.02082 0.02092 0.02104 0.02121 0.02128 Eigenvalues --- 0.02129 0.02133 0.02158 0.02161 0.02168 Eigenvalues --- 0.02180 0.02189 0.02197 0.02213 0.02226 Eigenvalues --- 0.02245 0.02312 0.02428 0.02448 0.02502 Eigenvalues --- 0.02881 0.04345 0.04430 0.04964 0.05099 Eigenvalues --- 0.05429 0.05511 0.05584 0.05966 0.06144 Eigenvalues --- 0.07020 0.07973 0.08027 0.09682 0.12743 Eigenvalues --- 0.15699 0.15946 0.15989 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16022 0.16067 0.16551 0.17786 Eigenvalues --- 0.18263 0.19089 0.20496 0.22016 0.22042 Eigenvalues --- 0.22383 0.22909 0.22994 0.23366 0.23652 Eigenvalues --- 0.23855 0.24225 0.24617 0.24825 0.24997 Eigenvalues --- 0.25000 0.25014 0.25040 0.25272 0.25720 Eigenvalues --- 0.26651 0.27825 0.28216 0.28623 0.29059 Eigenvalues --- 0.30001 0.31951 0.32299 0.34291 0.34432 Eigenvalues --- 0.34483 0.34574 0.34791 0.34938 0.35220 Eigenvalues --- 0.35311 0.35384 0.35395 0.35421 0.35465 Eigenvalues --- 0.35527 0.35704 0.35810 0.35914 0.35954 Eigenvalues --- 0.37194 0.38134 0.40541 0.41148 0.41866 Eigenvalues --- 0.42429 0.42540 0.44433 0.44775 0.45112 Eigenvalues --- 0.46044 0.46076 0.46198 0.46387 0.46688 Eigenvalues --- 0.47176 0.47490 0.48157 0.49053 0.50691 Eigenvalues --- 0.51168 0.52113 0.52796 0.54363 0.58465 Eigenvalues --- 0.62045 0.63512 1.25482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.47338065D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66729 0.23303 0.04060 0.03584 0.02324 Iteration 1 RMS(Cart)= 0.00185456 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000167 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 3.31154 0.00001 0.00006 -0.00011 -0.00005 3.31149 R2 3.26292 -0.00003 -0.00002 -0.00006 -0.00008 3.26284 R3 2.57731 -0.00004 -0.00004 0.00000 -0.00004 2.57728 R4 2.55706 0.00009 0.00010 -0.00003 0.00007 2.55713 R5 2.67215 0.00013 0.00008 0.00011 0.00019 2.67234 R6 1.84953 -0.00003 0.00004 -0.00014 -0.00009 1.84944 R7 2.57361 0.00000 0.00001 -0.00004 -0.00003 2.57358 R8 2.55252 -0.00005 -0.00008 0.00006 -0.00001 2.55251 R9 2.74890 0.00004 0.00003 0.00008 0.00011 2.74902 R10 2.50404 -0.00002 0.00000 -0.00001 -0.00002 2.50402 R11 2.57683 0.00005 -0.00001 0.00010 0.00009 2.57692 R12 2.50561 0.00006 0.00006 -0.00002 0.00004 2.50566 R13 2.46846 0.00002 -0.00005 0.00013 0.00008 2.46854 R14 2.61985 0.00001 0.00001 0.00000 0.00001 2.61985 R15 2.20021 0.00007 -0.00001 0.00006 0.00006 2.20027 R16 2.04399 -0.00001 0.00001 -0.00005 -0.00003 2.04396 R17 2.04188 -0.00001 0.00002 -0.00007 -0.00005 2.04183 R18 2.95333 0.00001 0.00001 0.00002 0.00002 2.95335 R19 2.06053 -0.00002 0.00003 -0.00012 -0.00009 2.06044 R20 2.06003 -0.00001 0.00002 -0.00008 -0.00006 2.05997 R21 2.97895 0.00006 -0.00014 0.00038 0.00024 2.97920 R22 2.89506 -0.00003 -0.00006 0.00009 0.00003 2.89509 R23 2.91599 -0.00001 0.00002 -0.00007 -0.00005 2.91594 R24 2.85524 0.00001 0.00002 -0.00004 -0.00002 2.85522 R25 2.06439 -0.00001 0.00005 -0.00013 -0.00008 2.06431 R26 2.06399 -0.00001 0.00003 -0.00009 -0.00006 2.06394 R27 2.06546 -0.00001 0.00004 -0.00012 -0.00008 2.06538 R28 2.06423 -0.00003 0.00001 -0.00008 -0.00008 2.06415 R29 2.59498 0.00000 0.00000 0.00000 0.00000 2.59498 R30 2.04057 -0.00001 0.00002 -0.00006 -0.00005 2.04052 R31 2.78479 0.00001 -0.00002 0.00006 0.00004 2.78483 R32 2.70580 -0.00002 0.00004 -0.00012 -0.00009 2.70572 R33 2.65858 0.00001 -0.00002 0.00007 0.00005 2.65863 R34 2.65732 0.00000 -0.00006 0.00012 0.00007 2.65739 R35 2.62242 0.00004 0.00004 -0.00004 0.00001 2.62242 R36 2.04928 -0.00002 0.00002 -0.00010 -0.00008 2.04921 R37 2.65769 -0.00001 -0.00005 0.00009 0.00004 2.65773 R38 2.04901 -0.00002 0.00000 -0.00006 -0.00005 2.04895 R39 2.65559 0.00000 -0.00002 0.00005 0.00003 2.65562 R40 2.62459 0.00003 0.00004 -0.00004 0.00000 2.62459 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 2.64478 0.00002 0.00001 0.00000 0.00002 2.64479 R44 2.64452 -0.00004 0.00000 -0.00007 -0.00006 2.64446 R45 2.62505 -0.00002 -0.00003 0.00002 -0.00001 2.62504 R46 2.04411 0.00000 0.00000 -0.00001 -0.00001 2.04410 R47 2.62431 0.00000 -0.00003 0.00006 0.00003 2.62434 R48 2.63522 0.00000 0.00003 -0.00007 -0.00004 2.63518 R49 2.04801 0.00000 0.00000 -0.00002 -0.00002 2.04800 R50 2.62301 0.00002 0.00002 0.00000 0.00002 2.62303 R51 2.04845 -0.00001 0.00002 -0.00007 -0.00005 2.04840 A1 1.55944 -0.00001 -0.00004 0.00002 -0.00002 1.55942 A2 1.86004 0.00008 0.00005 0.00026 0.00031 1.86035 A3 1.90934 0.00003 0.00003 0.00003 0.00006 1.90940 A4 2.11357 -0.00002 -0.00011 0.00015 0.00004 2.11361 A5 2.26013 -0.00001 0.00007 -0.00016 -0.00009 2.26004 A6 1.78766 -0.00001 -0.00004 -0.00001 -0.00005 1.78761 A7 1.78665 -0.00004 -0.00005 -0.00002 -0.00006 1.78659 A8 1.96483 0.00001 0.00004 -0.00008 -0.00005 1.96478 A9 2.01060 0.00002 0.00004 0.00001 0.00005 2.01065 A10 2.12187 -0.00001 0.00000 -0.00004 -0.00004 2.12183 A11 2.15068 -0.00001 -0.00004 0.00003 -0.00001 2.15067 A12 1.93052 0.00000 0.00001 -0.00001 0.00000 1.93052 A13 2.14612 -0.00002 0.00004 -0.00017 -0.00013 2.14598 A14 2.20649 0.00002 -0.00005 0.00018 0.00014 2.20663 A15 1.97755 0.00001 -0.00003 0.00010 0.00007 1.97762 A16 1.89264 -0.00002 -0.00004 -0.00014 -0.00018 1.89247 A17 1.85831 0.00000 -0.00015 0.00039 0.00024 1.85855 A18 1.92574 0.00000 0.00009 -0.00023 -0.00014 1.92560 A19 1.91156 0.00002 0.00003 0.00007 0.00010 1.91165 A20 1.89536 0.00000 0.00010 -0.00018 -0.00008 1.89528 A21 1.91609 0.00001 -0.00008 0.00017 0.00008 1.91618 A22 1.92300 0.00003 0.00012 0.00009 0.00021 1.92321 A23 1.87051 -0.00001 -0.00009 0.00035 0.00026 1.87076 A24 1.90651 -0.00002 -0.00007 -0.00004 -0.00011 1.90640 A25 1.91863 -0.00003 0.00006 -0.00038 -0.00031 1.91832 A26 1.92892 0.00001 0.00005 -0.00017 -0.00012 1.92880 A27 1.95005 0.00000 0.00012 -0.00006 0.00005 1.95010 A28 1.93421 0.00004 0.00012 -0.00009 0.00003 1.93424 A29 1.88122 -0.00002 -0.00015 0.00016 0.00001 1.88123 A30 1.91031 -0.00001 -0.00011 0.00029 0.00018 1.91049 A31 1.89748 0.00001 0.00004 -0.00011 -0.00007 1.89740 A32 1.88903 -0.00002 -0.00001 -0.00020 -0.00021 1.88882 A33 1.92668 0.00003 0.00000 0.00019 0.00018 1.92686 A34 1.92361 -0.00001 0.00002 -0.00014 -0.00012 1.92348 A35 1.93242 -0.00002 -0.00001 -0.00009 -0.00009 1.93232 A36 1.89554 0.00000 -0.00002 0.00004 0.00002 1.89556 A37 1.89629 0.00000 0.00001 0.00005 0.00006 1.89635 A38 1.88835 0.00001 0.00000 -0.00005 -0.00005 1.88830 A39 1.98023 0.00000 0.00000 0.00003 0.00003 1.98026 A40 2.14144 -0.00009 -0.00018 0.00012 -0.00006 2.14138 A41 2.16115 0.00009 0.00018 -0.00017 0.00002 2.16117 A42 1.93116 0.00004 0.00005 0.00001 0.00006 1.93122 A43 2.10370 -0.00003 -0.00002 -0.00008 -0.00010 2.10360 A44 2.24808 -0.00001 -0.00002 0.00006 0.00004 2.24812 A45 1.98904 -0.00003 -0.00006 0.00003 -0.00003 1.98901 A46 2.08798 0.00003 0.00002 0.00004 0.00006 2.08805 A47 2.20609 0.00000 0.00003 -0.00007 -0.00004 2.20605 A48 2.11516 0.00000 0.00001 -0.00003 -0.00002 2.11513 A49 2.09632 0.00001 0.00002 0.00000 0.00003 2.09635 A50 2.07170 -0.00002 -0.00003 0.00003 0.00000 2.07170 A51 2.11033 0.00001 0.00001 -0.00001 0.00000 2.11033 A52 2.09809 0.00000 -0.00003 0.00009 0.00005 2.09814 A53 2.07463 -0.00001 0.00002 -0.00007 -0.00005 2.07458 A54 2.09173 0.00000 0.00002 -0.00008 -0.00005 2.09168 A55 2.09820 0.00000 0.00002 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3.13144 D26 -0.00821 0.00001 0.00032 -0.00050 -0.00018 -0.00840 D27 -3.12165 0.00002 0.00026 -0.00004 0.00022 -3.12143 D28 0.01290 0.00000 0.00007 -0.00015 -0.00007 0.01283 D29 -3.14089 0.00000 -0.00005 0.00010 0.00004 -3.14084 D30 0.94336 0.00000 -0.00062 0.00185 0.00124 0.94460 D31 3.05376 0.00004 -0.00056 0.00203 0.00148 3.05524 D32 -1.11014 0.00002 -0.00050 0.00156 0.00106 -1.10908 D33 3.06921 -0.00003 -0.00062 0.00157 0.00095 3.07016 D34 -1.10358 0.00001 -0.00056 0.00175 0.00119 -1.10239 D35 1.01571 -0.00001 -0.00050 0.00127 0.00078 1.01648 D36 -1.12849 -0.00002 -0.00042 0.00125 0.00082 -1.12767 D37 0.98191 0.00002 -0.00037 0.00143 0.00106 0.98297 D38 3.10119 0.00000 -0.00030 0.00095 0.00065 3.10184 D39 -1.06184 -0.00001 -0.00045 0.00010 -0.00035 -1.06219 D40 1.07361 0.00001 -0.00043 0.00036 -0.00007 1.07354 D41 3.13773 0.00000 -0.00047 0.00017 -0.00030 3.13743 D42 3.11516 -0.00003 -0.00039 -0.00013 -0.00052 3.11465 D43 -1.03257 -0.00002 -0.00036 0.00013 -0.00023 -1.03281 D44 1.03154 -0.00003 -0.00040 -0.00006 -0.00046 1.03108 D45 1.00212 0.00001 -0.00045 0.00047 0.00002 1.00214 D46 3.13757 0.00002 -0.00043 0.00073 0.00030 3.13787 D47 -1.08150 0.00001 -0.00047 0.00054 0.00007 -1.08143 D48 -0.00818 0.00002 0.00007 0.00045 0.00053 -0.00765 D49 -3.13827 0.00003 0.00024 0.00040 0.00064 -3.13763 D50 2.07343 0.00001 -0.00004 0.00065 0.00060 2.07403 D51 -1.05667 0.00002 0.00013 0.00059 0.00072 -1.05595 D52 -2.10393 -0.00002 -0.00005 0.00024 0.00018 -2.10375 D53 1.04916 -0.00001 0.00012 0.00018 0.00030 1.04946 D54 1.01148 0.00002 -0.00027 0.00050 0.00023 1.01172 D55 3.10542 0.00002 -0.00028 0.00058 0.00030 3.10572 D56 -1.08910 0.00001 -0.00027 0.00037 0.00010 -1.08900 D57 -1.13759 -0.00002 -0.00042 0.00046 0.00004 -1.13756 D58 0.95634 -0.00002 -0.00043 0.00054 0.00011 0.95645 D59 3.04501 -0.00003 -0.00042 0.00033 -0.00010 3.04491 D60 3.08547 0.00000 -0.00037 0.00060 0.00023 3.08570 D61 -1.10378 0.00001 -0.00038 0.00068 0.00030 -1.10348 D62 0.98489 -0.00001 -0.00037 0.00046 0.00009 0.98499 D63 2.35894 -0.00001 0.00075 -0.00107 -0.00032 2.35862 D64 -0.81335 -0.00001 0.00081 -0.00158 -0.00076 -0.81411 D65 -1.76582 0.00001 0.00090 -0.00101 -0.00011 -1.76593 D66 1.34508 0.00001 0.00097 -0.00152 -0.00055 1.34453 D67 0.29957 0.00000 0.00088 -0.00110 -0.00022 0.29935 D68 -2.87272 0.00000 0.00094 -0.00160 -0.00066 -2.87338 D69 -0.01153 -0.00002 -0.00043 0.00072 0.00029 -0.01123 D70 -3.13995 -0.00001 -0.00029 0.00046 0.00017 -3.13978 D71 3.10601 0.00000 -0.00005 0.00021 0.00016 3.10618 D72 -0.02241 0.00001 0.00009 -0.00005 0.00003 -0.02238 D73 2.88072 0.00001 -0.00035 0.00110 0.00075 2.88147 D74 -0.26266 0.00001 -0.00034 0.00112 0.00077 -0.26189 D75 -0.27472 0.00001 -0.00050 0.00138 0.00089 -0.27383 D76 2.86509 0.00001 -0.00049 0.00140 0.00091 2.86600 D77 3.13050 0.00000 0.00000 0.00011 0.00011 3.13062 D78 -0.02866 0.00000 -0.00003 0.00025 0.00022 -0.02845 D79 -0.00933 0.00000 0.00000 0.00009 0.00009 -0.00924 D80 3.11469 0.00000 -0.00004 0.00023 0.00019 3.11488 D81 -3.13358 0.00000 0.00000 -0.00010 -0.00010 -3.13368 D82 -0.00071 0.00000 0.00002 -0.00021 -0.00019 -0.00090 D83 0.00627 0.00000 0.00001 -0.00009 -0.00008 0.00619 D84 3.13914 0.00000 0.00003 -0.00020 -0.00017 3.13897 D85 0.00611 0.00000 -0.00001 -0.00006 -0.00007 0.00603 D86 3.13870 0.00000 -0.00002 0.00003 0.00001 3.13872 D87 -3.11814 0.00000 0.00003 -0.00020 -0.00018 -3.11832 D88 0.01446 0.00000 0.00002 -0.00011 -0.00009 0.01436 D89 3.13872 0.00000 -0.00002 0.00008 0.00006 3.13878 D90 0.00029 0.00000 0.00001 0.00003 0.00004 0.00033 D91 0.00609 0.00000 -0.00001 -0.00001 -0.00002 0.00607 D92 -3.13234 0.00000 0.00003 -0.00007 -0.00004 -3.13238 D93 3.14147 0.00000 0.00002 -0.00007 -0.00005 3.14142 D94 0.00351 0.00000 0.00000 0.00001 0.00002 0.00353 D95 -0.00329 0.00000 -0.00001 -0.00002 -0.00003 -0.00332 D96 -3.14125 0.00000 -0.00003 0.00007 0.00004 -3.14121 D97 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D98 -3.13289 0.00000 -0.00002 0.00016 0.00014 -3.13275 D99 3.13789 0.00000 0.00002 -0.00004 -0.00002 3.13787 D100 0.00505 0.00000 0.00000 0.00007 0.00007 0.00512 D101 -3.13051 0.00000 0.00011 -0.00007 0.00005 -3.13047 D102 0.01172 0.00001 0.00010 0.00015 0.00025 0.01197 D103 0.00022 0.00000 -0.00005 -0.00002 -0.00006 0.00016 D104 -3.14073 0.00000 -0.00006 0.00020 0.00014 -3.14059 D105 -0.00808 -0.00001 -0.00022 0.00020 -0.00003 -0.00810 D106 3.13108 0.00000 -0.00009 0.00011 0.00002 3.13109 D107 -3.13858 0.00000 -0.00006 0.00014 0.00009 -3.13849 D108 0.00057 0.00001 0.00008 0.00005 0.00013 0.00070 D109 3.14077 0.00000 0.00000 0.00000 0.00001 3.14078 D110 -0.00084 0.00000 -0.00001 -0.00008 -0.00008 -0.00092 D111 -0.00146 0.00000 0.00001 -0.00021 -0.00020 -0.00166 D112 3.14011 -0.00001 0.00000 -0.00029 -0.00029 3.13982 D113 -3.14097 0.00000 0.00003 0.00005 0.00008 -3.14089 D114 0.00066 0.00000 0.00000 -0.00002 -0.00001 0.00065 D115 0.00064 0.00001 0.00004 0.00013 0.00017 0.00081 D116 -3.14091 0.00000 0.00001 0.00006 0.00007 -3.14084 D117 0.00015 0.00000 -0.00001 -0.00009 -0.00010 0.00005 D118 -3.14089 0.00000 0.00000 -0.00012 -0.00012 -3.14101 D119 -3.14148 0.00000 0.00001 -0.00002 -0.00001 -3.14149 D120 0.00066 0.00000 0.00003 -0.00005 -0.00003 0.00063 D121 3.13842 0.00000 0.00009 -0.00009 0.00000 3.13842 D122 -0.00077 0.00000 -0.00005 0.00000 -0.00005 -0.00081 D123 -0.00371 0.00000 0.00007 -0.00006 0.00001 -0.00369 D124 3.14029 0.00000 -0.00006 0.00003 -0.00003 3.14026 Item Value Threshold Converged? Maximum Force 0.000139 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.010238 0.000006 NO RMS Displacement 0.001854 0.000004 NO Predicted change in Energy=-5.727967D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977773 7.979920 6.708776 2 9 0 -1.989188 10.824886 2.786223 3 9 0 2.389436 9.337117 -0.082558 4 8 0 1.104699 8.426700 4.472077 5 7 0 1.119853 11.247415 5.076236 6 7 0 2.165185 10.973369 5.905027 7 7 0 2.657992 12.734165 4.559331 8 7 0 -0.490974 7.368453 6.504284 9 7 0 3.757154 4.164109 12.007835 10 6 0 3.055363 11.889869 5.553711 11 6 0 1.436460 12.296503 4.286526 12 6 0 -0.095729 10.449058 5.110671 13 6 0 -0.041552 9.199321 4.173808 14 6 0 -1.346437 8.338958 4.379907 15 6 0 -1.370731 7.106520 3.451729 16 6 0 -1.472041 7.889484 5.816939 17 6 0 -2.190473 7.269632 8.071449 18 6 0 -0.870408 7.016386 7.790398 19 6 0 2.973902 4.647639 11.294822 20 6 0 0.117929 6.414142 8.702643 21 6 0 -0.124417 6.328918 10.085874 22 6 0 0.804688 5.748956 10.938042 23 6 0 2.010461 5.243867 10.419405 24 6 0 2.267843 5.329755 9.040554 25 6 0 1.328965 5.909113 8.196859 26 6 0 0.081435 9.646704 2.713742 27 6 0 1.194959 9.282357 1.948173 28 6 0 1.299551 9.706258 0.629460 29 6 0 0.331863 10.491311 0.016374 30 6 0 -0.783627 10.862343 0.766429 31 6 0 -0.885584 10.438466 2.084235 32 1 0 4.021241 11.955386 6.036078 33 1 0 0.758234 12.704136 3.550795 34 1 0 0.926770 7.980421 5.324716 35 1 0 -2.204535 8.972418 4.143897 36 1 0 -2.740862 7.064569 8.977531 37 1 0 -1.039086 6.732852 10.505551 38 1 0 0.607440 5.691631 12.002667 39 1 0 3.196717 4.940655 8.638363 40 1 0 1.525998 5.966785 7.133185 41 1 0 1.971327 8.670065 2.386815 42 1 0 0.449345 10.801489 -1.015376 43 1 0 -1.572571 11.473580 0.343417 44 1 0 -0.936164 11.088938 4.840380 45 1 0 -0.223814 10.124922 6.143543 46 1 0 -0.492110 6.481510 3.625688 47 1 0 -2.266431 6.509335 3.640495 48 1 0 -1.379671 7.412620 2.403231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945458 0.000000 3 F 8.761914 5.442032 0.000000 4 O 4.676432 4.262104 4.819139 0.000000 5 N 5.489285 3.884433 5.645727 2.884730 0.000000 6 N 6.004729 5.196902 6.211182 3.108617 1.361879 7 N 7.680157 5.327808 5.758401 4.579802 2.200793 8 N 2.569023 5.292972 7.453783 2.792118 4.436263 9 N 9.380814 12.744588 13.221508 9.054991 10.255518 10 C 7.281525 5.851553 6.223145 4.119292 2.094500 11 C 6.632167 4.018909 5.362371 3.888428 1.350729 12 C 4.117859 3.021504 5.863623 2.436957 1.454716 13 C 4.066251 2.891564 4.903605 1.414142 2.521493 14 C 2.865972 3.022051 5.904800 2.454437 3.876414 15 C 3.735474 3.827745 5.621886 2.985253 5.097944 16 C 1.752365 4.250796 7.197965 2.955815 4.306072 17 C 1.726623 6.372908 9.577990 5.015221 5.979324 18 C 2.557204 6.387340 8.831524 4.111118 5.406424 19 C 8.219388 11.626990 12.319805 8.020292 9.255558 20 C 4.001316 7.674544 9.533272 4.787671 6.124966 21 C 4.719347 8.773597 10.897969 6.117691 7.129958 22 C 6.096794 10.001148 11.697861 7.004929 8.043206 23 C 6.792439 10.266958 11.277835 6.805994 8.086114 24 C 6.322741 9.350691 9.965185 5.640475 7.214735 25 C 5.005059 8.028072 9.023555 4.501393 6.187041 26 C 5.300681 2.383452 3.638957 2.372176 3.036769 27 C 6.463078 3.636003 2.356616 2.666531 3.694844 28 C 7.631110 4.088858 1.353175 4.054743 4.709700 29 C 7.877120 3.629134 2.361262 4.971235 5.176371 30 C 6.959463 2.352520 3.621522 4.819746 4.727150 31 C 5.639865 1.363836 4.078446 3.702730 3.691645 32 H 8.077317 6.925665 6.852432 4.837762 3.136968 33 H 6.800648 3.415329 5.215255 4.389220 2.140040 34 H 4.142593 4.799764 5.763560 0.978681 3.282114 35 H 2.856843 2.306792 6.253039 3.369946 4.134782 36 H 2.457893 7.282670 10.656905 6.078063 6.900827 37 H 4.441754 8.788370 11.430005 6.623273 7.383750 38 H 6.790825 10.864420 12.748245 8.027308 8.894086 39 H 7.147360 9.785976 9.799747 5.821254 7.535074 40 H 4.951443 7.406333 8.010719 3.648312 5.681642 41 H 6.606757 4.526418 2.591829 2.271252 3.821089 42 H 8.908924 4.516542 2.603553 6.015085 6.144605 43 H 7.395813 2.561577 4.521441 5.787666 5.449758 44 H 4.162339 2.323390 6.193852 3.374652 2.075560 45 H 3.536214 3.857213 6.798092 2.728132 2.050507 46 H 4.234287 4.670210 5.496261 2.655172 5.236064 47 H 3.476057 4.408019 6.598074 3.966401 5.998139 48 H 4.627470 3.487370 4.908055 3.388299 5.300776 6 7 8 9 10 6 N 0.000000 7 N 2.270277 0.000000 8 N 4.517711 6.518412 0.000000 9 N 9.281414 11.407639 7.655291 0.000000 10 C 1.325070 1.363647 5.824371 10.091362 0.000000 11 C 2.213881 1.325937 5.737520 11.451640 2.095699 12 C 2.453087 3.620590 3.404189 10.095353 3.493079 13 C 3.318743 4.464447 2.997528 10.057609 4.328287 14 C 4.647323 5.948571 2.487303 10.082723 5.776040 15 C 5.785662 7.009121 3.187580 10.399996 6.847559 16 C 4.769436 6.489198 1.306296 8.919086 6.047293 17 C 6.114148 8.105782 2.313886 7.779053 7.429965 18 C 5.331713 7.455361 1.386366 6.880159 6.645697 19 C 8.349777 10.528939 6.508260 1.164333 9.242126 20 C 5.727518 7.972556 2.472702 5.406561 6.966195 21 C 6.655275 8.905710 3.747370 4.842202 7.847017 22 C 7.380833 9.639287 4.894867 3.517563 8.471563 23 C 7.295941 9.532279 5.108739 2.596136 8.302780 24 C 6.456969 8.663652 4.266149 3.518740 7.470834 25 C 5.621249 7.847245 2.882127 4.844036 6.762849 26 C 4.035636 4.424620 4.459404 11.399558 4.684172 27 C 4.411072 4.568762 5.221451 11.574027 4.822876 28 C 5.494225 5.143682 6.571520 12.892736 5.665623 29 C 6.186249 5.574919 7.247226 13.984321 6.327363 30 C 5.925623 5.452940 6.724276 13.851145 6.221874 31 C 4.918512 4.894207 5.396066 12.625387 5.447467 32 H 2.103919 2.155395 6.451299 9.820164 1.081615 33 H 3.243065 2.151076 6.225201 12.387376 3.154601 34 H 3.290618 5.116739 1.943164 8.199963 4.457256 35 H 5.118577 6.161777 3.328726 10.977389 6.177833 36 H 6.984861 8.989573 3.357274 7.734314 8.282649 37 H 7.029521 9.221805 4.088344 5.644397 8.238935 38 H 8.216115 10.450135 5.852390 3.500578 9.273593 39 H 6.702897 8.812918 4.903831 3.502921 7.604383 40 H 5.194499 7.328272 2.535423 5.655962 6.317960 41 H 4.209585 4.659210 4.970982 10.772968 4.644513 42 H 7.132014 6.300057 8.319569 14.986675 7.150441 43 H 6.719563 6.104151 7.481858 14.761198 6.981277 44 H 3.281036 3.962792 4.099851 11.016029 4.133113 45 H 2.546384 4.197939 2.792781 9.261172 3.770404 46 H 5.695033 7.063323 3.012140 9.679204 6.749236 47 H 6.685427 7.990164 3.477300 10.573364 7.805898 48 H 6.124337 7.019282 4.196471 11.366099 7.045623 11 12 13 14 15 11 C 0.000000 12 C 2.537690 0.000000 13 C 3.433623 1.562846 0.000000 14 C 4.838947 2.559455 1.576524 0.000000 15 C 5.959290 3.943383 2.582233 1.543051 0.000000 16 C 5.497578 2.990730 2.542017 1.510915 2.493494 17 C 7.262900 4.823164 4.851099 3.934888 4.694720 18 C 6.743767 4.423155 4.304873 3.688801 4.368351 19 C 10.487376 9.017917 8.973272 8.950264 9.297098 20 C 7.472803 5.406335 5.319116 4.953315 5.501599 21 C 8.466454 6.459801 6.572564 6.171844 6.794839 22 C 9.354794 7.540555 7.640419 7.371878 7.913299 23 C 9.363833 7.727400 7.672279 7.571255 7.965579 24 C 8.475114 6.872970 6.632651 6.621175 6.901527 25 C 7.490061 5.671455 5.374823 5.256524 5.589131 26 C 3.366182 2.533856 1.532015 2.554432 3.017606 27 C 3.822473 3.609496 2.547412 3.641707 3.684795 28 C 4.483553 4.751821 3.823343 4.789219 4.674853 29 C 4.765821 5.112385 4.369547 5.146818 5.114421 30 C 4.401896 4.417742 3.863489 4.443135 4.654217 31 C 3.700578 3.127826 2.571806 3.144905 3.634181 32 H 3.139806 4.480496 5.250736 6.680825 7.698293 33 H 1.080489 2.871905 3.648497 4.916487 5.989625 34 H 4.468354 2.680576 1.935963 2.487707 3.090354 35 H 4.932214 2.749941 2.175057 1.092384 2.157754 36 H 8.174881 5.779628 5.909246 4.970576 5.693285 37 H 8.703954 6.618523 6.868006 6.340154 7.071493 38 H 10.190704 8.403998 8.603262 8.302557 8.890085 39 H 8.726138 7.323067 6.968133 7.093882 7.242494 40 H 6.940953 5.177966 4.654505 4.632347 4.821115 41 H 4.128685 3.854468 2.743198 3.884534 3.840321 42 H 5.596395 6.160338 5.453032 6.196610 6.076225 43 H 5.027880 5.094842 4.710432 5.115686 5.364099 44 H 2.719249 1.090337 2.194379 2.818288 4.239911 45 H 3.304662 1.090090 2.183990 2.749612 4.203811 46 H 6.162000 4.254848 2.808903 2.179182 1.092188 47 H 6.900731 4.732312 3.531365 2.177301 1.092951 48 H 5.943880 4.265992 2.849176 2.183221 1.092303 16 17 18 19 20 16 C 0.000000 17 C 2.446054 0.000000 18 C 2.240269 1.373206 0.000000 19 C 7.764224 6.628404 5.715826 0.000000 20 C 3.609976 2.541453 1.473668 4.242229 0.000000 21 C 4.740808 3.035035 2.509646 3.726638 1.406884 22 C 5.999254 4.415971 3.784176 2.458797 2.431280 23 C 6.349000 5.221539 4.284029 1.431803 2.810426 24 C 5.561532 4.957708 3.775743 2.458765 2.431504 25 C 4.175107 3.775338 2.495697 3.727534 1.406229 26 C 3.889851 6.286260 5.796293 10.343691 6.805713 27 C 4.901054 7.280572 6.597876 10.583246 7.416840 28 C 6.155674 8.573250 7.951300 11.922375 8.798326 29 C 6.608338 9.034691 8.599768 12.974292 9.597934 30 C 5.900801 8.261362 8.008437 12.790177 9.142362 31 C 4.557885 6.898621 6.653657 11.544012 7.810604 32 H 6.837816 8.042662 7.169351 9.063911 7.283667 33 H 5.769784 7.659309 7.278544 11.392378 8.155706 34 H 2.450479 4.215089 3.199813 7.137251 3.810230 35 H 2.123290 4.280811 4.347749 9.831360 5.720208 36 H 3.504245 1.079797 2.215898 6.623437 2.944707 37 H 4.848539 2.745664 2.735123 4.590767 2.165811 38 H 6.886076 5.076699 4.656417 2.681624 3.413474 39 H 6.201074 5.896383 4.644266 2.681842 3.413830 40 H 3.797040 4.048445 2.697471 4.599542 2.155455 41 H 4.922584 7.183095 6.325252 9.825358 6.958014 42 H 7.671507 10.100151 9.675247 13.992292 10.667640 43 H 6.543339 8.819153 8.707304 13.682001 9.916267 44 H 3.387822 5.157538 5.029176 9.921631 6.154828 45 H 2.581070 3.967019 3.576760 8.170783 4.520582 46 H 2.782847 4.823937 4.215924 8.613474 5.113918 47 H 2.696808 4.496351 4.407683 9.461274 5.596389 48 H 3.448091 5.727700 5.425672 10.279062 6.551515 21 22 23 24 25 21 C 0.000000 22 C 1.387726 0.000000 23 C 2.417909 1.406410 0.000000 24 C 2.795341 2.432492 1.405295 0.000000 25 C 2.420110 2.795461 2.417996 1.388874 0.000000 26 C 8.086928 9.129877 9.082035 7.965236 6.752073 27 C 8.757039 9.667212 9.419991 8.189995 7.102310 28 C 10.141888 11.053145 10.782457 9.530891 8.466682 29 C 10.905436 11.916221 11.771849 10.574758 9.429267 30 C 10.384534 11.494833 11.513217 10.410674 9.176536 31 C 9.027402 10.160631 10.239433 9.188765 7.923599 32 H 8.077405 8.537871 8.264459 7.483333 6.962380 33 H 9.172226 10.146334 10.217705 9.316537 8.251301 34 H 5.147921 6.041836 5.883790 4.757306 3.563886 35 H 6.828036 8.099786 8.429133 7.566268 6.188372 36 H 2.935199 4.259738 5.288575 5.301007 4.302094 37 H 1.084395 2.134152 3.394737 3.879521 3.408265 38 H 2.148452 1.084260 2.162332 3.414969 3.879701 39 H 3.879754 3.415213 2.161308 1.084418 2.149729 40 H 3.401967 3.878747 3.399494 2.143407 1.083305 41 H 8.315565 9.111389 8.732861 7.451029 6.464680 42 H 11.982106 12.982241 12.809312 11.591744 10.467776 43 H 11.112163 12.274720 12.376307 11.319698 10.052798 44 H 7.129652 8.290202 8.600755 7.815070 6.574750 45 H 5.473710 6.572223 6.862921 6.131448 4.939663 46 H 6.472441 7.462496 7.345013 6.185843 4.953742 47 H 6.794386 7.953876 8.114606 7.149243 5.835031 48 H 7.859585 8.965612 8.969701 7.854727 6.569883 26 27 28 29 30 26 C 0.000000 27 C 1.399565 0.000000 28 C 2.414868 1.389113 0.000000 29 C 2.837582 2.436873 1.388741 0.000000 30 C 2.453189 2.794222 2.386404 1.394477 0.000000 31 C 1.399389 2.384064 2.725310 2.400213 1.388049 32 H 5.647123 5.643042 6.457375 7.210538 7.214617 33 H 3.241389 3.803642 4.220722 4.191720 3.677258 34 H 3.210650 3.628774 5.016264 5.902285 5.657641 35 H 2.779508 4.058796 5.016813 5.077086 4.122874 36 H 7.339470 8.355905 9.643326 10.074052 9.256135 37 H 8.393949 9.204328 10.575800 11.226235 10.581514 38 H 10.109571 10.692584 12.080816 12.914492 12.446862 39 H 8.182482 8.222899 9.510665 10.646871 10.624353 40 H 5.929591 6.163357 7.505557 8.517412 8.356820 41 H 2.152301 1.081691 2.147854 3.409365 3.875759 42 H 3.921124 3.412671 2.151247 1.083753 2.167661 43 H 3.419306 3.877618 3.384425 2.167644 1.083966 44 H 2.763717 4.021229 4.964078 5.023553 4.083098 45 H 3.476407 4.508211 5.735943 6.163215 5.456238 46 H 3.343509 3.674916 4.752519 5.457526 5.239470 47 H 4.026715 4.747086 5.657109 5.978422 5.422882 48 H 2.687448 3.214298 3.947818 4.254970 3.864580 31 32 33 34 35 31 C 0.000000 32 H 6.480358 0.000000 33 H 3.160094 4.169469 0.000000 34 H 4.452788 5.087448 5.048631 0.000000 35 H 2.851514 7.158123 4.801612 3.490481 0.000000 36 H 7.895743 8.848631 8.573088 5.256745 5.224131 37 H 9.201831 8.535687 9.341050 5.679972 6.844309 38 H 11.096705 9.299938 10.983265 7.066511 8.968335 39 H 9.478803 7.527163 9.596936 5.037172 8.101164 40 H 7.162650 6.579759 7.669086 2.772070 5.646818 41 H 3.373535 5.320958 4.370374 3.193425 4.540548 42 H 3.394321 7.988299 4.956349 6.955798 6.083312 43 H 2.138658 7.995577 4.151408 6.577401 4.593347 44 H 2.832314 5.172648 2.672616 3.656225 2.563885 45 H 4.124831 4.624137 3.786701 2.567724 3.041398 46 H 4.264786 7.492906 6.347444 2.673322 3.066849 47 H 4.445982 8.656391 6.894360 3.898362 2.514762 48 H 3.082470 7.937515 5.821312 3.765254 2.478566 36 37 38 39 40 36 H 0.000000 37 H 2.311043 0.000000 38 H 4.716729 2.456939 0.000000 39 H 6.315131 4.963909 4.311248 0.000000 40 H 4.776278 4.305737 4.962995 2.471802 0.000000 41 H 8.259532 8.872950 10.158537 7.381865 5.480335 42 H 11.135537 12.308574 13.985889 11.622913 9.535859 43 H 9.764845 11.226222 13.195510 11.585825 9.275068 44 H 6.047189 7.147044 9.100110 8.325068 6.128267 45 H 4.871629 5.585509 7.394213 6.693339 4.618586 46 H 5.834301 6.906148 8.485677 6.411598 4.079245 47 H 5.386772 6.977487 8.879960 7.568713 5.184184 48 H 6.722752 8.137915 9.952868 8.119779 5.736360 41 42 43 44 45 41 H 0.000000 42 H 4.293519 0.000000 43 H 4.959273 2.527088 0.000000 44 H 4.508262 6.024296 4.558030 0.000000 45 H 4.587838 7.222259 6.105693 1.770594 0.000000 46 H 3.520384 6.409995 6.071364 4.785505 4.436894 47 H 4.919254 6.890223 5.999658 4.917530 4.848711 48 H 3.579193 5.149428 4.557569 4.433024 4.762617 46 47 48 46 H 0.000000 47 H 1.774601 0.000000 48 H 1.774579 1.770054 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268285 0.0712262 0.0648298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0987754390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.000699 -0.000102 0.000445 Rot= 1.000000 0.000013 0.000001 0.000025 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 7.11D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1625 1407. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2829 2708. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445311 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 -0.000011281 0.000055555 0.000033143 2 9 0.000001115 0.000000133 -0.000025827 3 9 0.000046050 -0.000016228 -0.000029033 4 8 0.000016617 -0.000004521 -0.000039936 5 7 -0.000008065 0.000072154 -0.000020372 6 7 0.000013120 0.000000212 0.000002230 7 7 0.000046311 0.000025662 -0.000007552 8 7 -0.000048119 0.000032839 0.000018467 9 7 -0.000000188 -0.000064878 -0.000034995 10 6 -0.000014662 -0.000027587 0.000012641 11 6 -0.000025722 -0.000059559 0.000021110 12 6 -0.000017197 -0.000057068 0.000013472 13 6 -0.000055976 0.000028708 -0.000036034 14 6 -0.000011266 -0.000006838 -0.000004427 15 6 0.000007002 0.000013761 0.000010808 16 6 0.000095937 -0.000082062 -0.000020368 17 6 -0.000013894 -0.000035216 -0.000058024 18 6 0.000035057 0.000011362 0.000036060 19 6 0.000010443 0.000111205 0.000081469 20 6 0.000008376 0.000003439 -0.000021357 21 6 0.000007130 0.000002041 -0.000038145 22 6 0.000037443 -0.000026109 0.000002242 23 6 -0.000007327 -0.000048785 -0.000036012 24 6 -0.000003509 -0.000017164 0.000024219 25 6 -0.000048697 0.000031774 0.000016465 26 6 -0.000007296 -0.000019713 0.000019482 27 6 0.000006766 0.000001198 -0.000007653 28 6 -0.000063636 0.000019007 0.000054995 29 6 0.000021833 -0.000012817 -0.000013825 30 6 0.000004156 -0.000002668 0.000002905 31 6 -0.000013657 0.000012940 0.000046614 32 1 0.000011161 0.000003409 -0.000002200 33 1 -0.000013944 0.000005615 -0.000000990 34 1 -0.000000903 0.000009232 -0.000000260 35 1 0.000003602 0.000030346 -0.000000587 36 1 -0.000007748 0.000003641 0.000003599 37 1 -0.000005726 -0.000000454 0.000002381 38 1 0.000007111 -0.000005976 -0.000000897 39 1 -0.000006175 -0.000001734 0.000004487 40 1 -0.000004547 0.000003159 -0.000011073 41 1 0.000008510 -0.000009020 -0.000002788 42 1 -0.000004625 0.000004145 -0.000004227 43 1 -0.000003634 0.000005303 -0.000002640 44 1 0.000018250 0.000016185 -0.000012242 45 1 0.000012895 0.000006063 0.000018634 46 1 0.000004350 -0.000008105 -0.000000933 47 1 -0.000019332 -0.000010837 0.000005321 48 1 -0.000006108 0.000008250 0.000001656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111205 RMS 0.000028198 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 0.000104973 RMS 0.000017675 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.70D-07 DEPred=-5.73D-07 R= 4.71D-01 Trust test= 4.71D-01 RLast= 7.30D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00154 0.00232 0.00359 0.00673 0.00867 Eigenvalues --- 0.00905 0.01078 0.01212 0.01529 0.01566 Eigenvalues --- 0.01738 0.01797 0.01929 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 --- 0.02300 0.02397 0.02442 0.02489 0.02826 Eigenvalues --- 0.03233 0.04357 0.04420 0.05039 0.05389 Eigenvalues --- 0.05492 0.05564 0.05855 0.06044 0.06523 Eigenvalues --- 0.07125 0.08026 0.08385 0.09703 0.12736 Eigenvalues --- 0.15606 0.15838 0.15980 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16021 0.16112 0.16852 0.17802 Eigenvalues --- 0.18311 0.19102 0.20368 0.22026 0.22041 Eigenvalues --- 0.22399 0.22827 0.23056 0.23500 0.23722 Eigenvalues --- 0.23813 0.24343 0.24610 0.24888 0.24951 Eigenvalues --- 0.25001 0.25006 0.25045 0.25735 0.26262 Eigenvalues --- 0.26852 0.28138 0.28201 0.28604 0.29293 Eigenvalues --- 0.29987 0.31774 0.32094 0.34323 0.34366 Eigenvalues --- 0.34505 0.34555 0.34841 0.35031 0.35226 Eigenvalues --- 0.35298 0.35366 0.35388 0.35429 0.35475 Eigenvalues --- 0.35562 0.35710 0.35811 0.35935 0.36073 Eigenvalues --- 0.36991 0.38116 0.40586 0.41143 0.41867 Eigenvalues --- 0.42438 0.42693 0.44508 0.44800 0.45301 Eigenvalues --- 0.46038 0.46116 0.46282 0.46370 0.46701 Eigenvalues --- 0.47140 0.47519 0.48436 0.49429 0.50619 Eigenvalues --- 0.51315 0.52030 0.52749 0.54345 0.58448 Eigenvalues --- 0.61777 0.63648 1.25169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.83084462D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.59077 0.29454 0.05818 0.02563 0.03088 Iteration 1 RMS(Cart)= 0.00099132 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31149 0.00002 0.00005 0.00001 0.00006 3.31155 R2 3.26284 -0.00002 0.00003 -0.00010 -0.00007 3.26278 R3 2.57728 -0.00002 0.00000 -0.00004 -0.00004 2.57724 R4 2.55713 0.00006 0.00000 0.00009 0.00009 2.55722 R5 2.67234 0.00000 -0.00005 0.00014 0.00009 2.67243 R6 1.84944 0.00000 0.00006 -0.00010 -0.00004 1.84940 R7 2.57358 0.00001 0.00002 0.00000 0.00002 2.57359 R8 2.55251 -0.00004 -0.00002 -0.00005 -0.00007 2.55244 R9 2.74902 0.00001 -0.00005 0.00010 0.00005 2.74907 R10 2.50402 -0.00001 0.00000 -0.00002 -0.00002 2.50400 R11 2.57692 0.00001 -0.00004 0.00009 0.00004 2.57696 R12 2.50566 0.00004 0.00000 0.00007 0.00007 2.50573 R13 2.46854 -0.00002 -0.00006 0.00004 -0.00002 2.46852 R14 2.61985 0.00001 0.00000 0.00002 0.00002 2.61987 R15 2.20027 0.00001 -0.00003 0.00005 0.00002 2.20029 R16 2.04396 0.00001 0.00002 -0.00002 0.00000 2.04396 R17 2.04183 0.00001 0.00003 -0.00003 0.00000 2.04183 R18 2.95335 0.00001 -0.00001 0.00005 0.00003 2.95339 R19 2.06044 0.00000 0.00005 -0.00008 -0.00003 2.06041 R20 2.05997 0.00001 0.00004 -0.00004 0.00000 2.05997 R21 2.97920 -0.00002 -0.00016 0.00014 -0.00002 2.97918 R22 2.89509 -0.00004 -0.00004 -0.00003 -0.00007 2.89502 R23 2.91594 -0.00001 0.00003 -0.00005 -0.00003 2.91592 R24 2.85522 0.00001 0.00001 0.00000 0.00001 2.85523 R25 2.06431 0.00001 0.00006 -0.00005 0.00000 2.06431 R26 2.06394 0.00001 0.00004 -0.00004 0.00000 2.06394 R27 2.06538 0.00002 0.00005 -0.00005 0.00001 2.06539 R28 2.06415 0.00000 0.00004 -0.00006 -0.00002 2.06413 R29 2.59498 0.00001 0.00000 0.00001 0.00001 2.59499 R30 2.04052 0.00001 0.00003 -0.00003 0.00000 2.04052 R31 2.78483 -0.00001 -0.00002 0.00002 0.00000 2.78483 R32 2.70572 0.00002 0.00005 -0.00006 -0.00001 2.70571 R33 2.65863 -0.00001 -0.00003 0.00003 0.00000 2.65863 R34 2.65739 -0.00004 -0.00005 0.00002 -0.00003 2.65735 R35 2.62242 0.00004 0.00002 0.00003 0.00005 2.62247 R36 2.04921 0.00001 0.00004 -0.00006 -0.00001 2.04920 R37 2.65773 -0.00003 -0.00004 0.00001 -0.00003 2.65770 R38 2.04895 0.00000 0.00003 -0.00005 -0.00002 2.04893 R39 2.65562 -0.00001 -0.00002 0.00002 -0.00001 2.65562 R40 2.62459 0.00004 0.00002 0.00002 0.00004 2.62463 R41 2.04925 -0.00001 0.00002 -0.00005 -0.00003 2.04923 R42 2.04715 0.00001 0.00003 -0.00003 0.00000 2.04715 R43 2.64479 0.00001 0.00000 0.00002 0.00002 2.64482 R44 2.64446 0.00001 0.00002 -0.00004 -0.00002 2.64445 R45 2.62504 -0.00003 -0.00001 -0.00003 -0.00004 2.62501 R46 2.04410 0.00001 0.00000 0.00001 0.00001 2.04411 R47 2.62434 -0.00001 -0.00002 0.00002 -0.00001 2.62433 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 2.62303 0.00002 0.00000 0.00003 0.00003 2.62306 R51 2.04840 0.00001 0.00003 -0.00004 -0.00001 2.04839 A1 1.55942 -0.00001 -0.00001 -0.00003 -0.00003 1.55939 A2 1.86035 -0.00001 -0.00009 0.00018 0.00008 1.86044 A3 1.90940 0.00001 -0.00002 0.00004 0.00002 1.90942 A4 2.11361 -0.00001 -0.00006 0.00000 -0.00006 2.11356 A5 2.26004 0.00000 0.00007 -0.00004 0.00003 2.26007 A6 1.78761 0.00000 0.00001 -0.00001 0.00000 1.78761 A7 1.78659 -0.00002 0.00002 -0.00005 -0.00003 1.78656 A8 1.96478 0.00001 0.00004 -0.00002 0.00001 1.96480 A9 2.01065 0.00000 -0.00001 0.00002 0.00000 2.01066 A10 2.12183 0.00001 0.00002 0.00000 0.00002 2.12185 A11 2.15067 -0.00001 -0.00001 -0.00002 -0.00003 2.15065 A12 1.93052 0.00001 0.00000 0.00000 0.00001 1.93053 A13 2.14598 -0.00001 0.00007 -0.00014 -0.00007 2.14591 A14 2.20663 0.00000 -0.00007 0.00013 0.00006 2.20669 A15 1.97762 0.00002 -0.00005 0.00006 0.00001 1.97764 A16 1.89247 -0.00002 0.00005 -0.00021 -0.00015 1.89231 A17 1.85855 -0.00001 -0.00015 0.00015 0.00000 1.85855 A18 1.92560 0.00000 0.00008 -0.00011 -0.00003 1.92557 A19 1.91165 0.00001 -0.00002 0.00014 0.00013 1.91178 A20 1.89528 0.00001 0.00008 -0.00002 0.00005 1.89533 A21 1.91618 0.00001 -0.00005 0.00008 0.00002 1.91620 A22 1.92321 0.00002 -0.00003 0.00012 0.00009 1.92330 A23 1.87076 -0.00004 -0.00013 0.00002 -0.00011 1.87065 A24 1.90640 -0.00003 0.00001 -0.00008 -0.00007 1.90633 A25 1.91832 0.00002 0.00014 -0.00015 -0.00001 1.91831 A26 1.92880 0.00002 0.00006 0.00001 0.00008 1.92888 A27 1.95010 0.00001 0.00002 0.00007 0.00010 1.95020 A28 1.93424 0.00001 0.00004 0.00003 0.00007 1.93431 A29 1.88123 -0.00002 -0.00007 -0.00006 -0.00014 1.88109 A30 1.91049 -0.00002 -0.00012 0.00014 0.00002 1.91051 A31 1.89740 0.00001 0.00005 -0.00003 0.00002 1.89742 A32 1.88882 0.00000 0.00008 -0.00017 -0.00008 1.88874 A33 1.92686 0.00001 -0.00008 0.00017 0.00009 1.92695 A34 1.92348 0.00000 0.00006 -0.00010 -0.00004 1.92345 A35 1.93232 -0.00001 0.00003 -0.00010 -0.00007 1.93226 A36 1.89556 0.00000 -0.00001 0.00002 0.00000 1.89557 A37 1.89635 0.00000 -0.00003 0.00006 0.00004 1.89639 A38 1.88830 0.00000 0.00002 -0.00005 -0.00003 1.88828 A39 1.98026 0.00000 -0.00001 0.00002 0.00000 1.98027 A40 2.14138 -0.00008 -0.00005 -0.00020 -0.00025 2.14113 A41 2.16117 0.00008 0.00007 0.00018 0.00026 2.16143 A42 1.93122 0.00002 0.00000 0.00007 0.00007 1.93129 A43 2.10360 -0.00001 0.00004 -0.00010 -0.00007 2.10353 A44 2.24812 0.00000 -0.00003 0.00004 0.00001 2.24813 A45 1.98901 -0.00002 -0.00001 -0.00004 -0.00006 1.98896 A46 2.08805 0.00001 -0.00002 0.00006 0.00004 2.08809 A47 2.20605 0.00001 0.00003 -0.00002 0.00001 2.20606 A48 2.11513 0.00002 0.00002 0.00001 0.00003 2.11516 A49 2.09635 0.00000 0.00000 0.00002 0.00002 2.09637 A50 2.07170 -0.00002 -0.00002 -0.00003 -0.00005 2.07165 A51 2.11033 0.00001 0.00001 0.00002 0.00003 2.11036 A52 2.09814 -0.00001 -0.00004 0.00004 0.00000 2.09814 A53 2.07458 -0.00001 0.00003 -0.00006 -0.00003 2.07456 A54 2.09168 0.00001 0.00004 -0.00004 0.00000 2.09168 A55 2.09816 0.00000 0.00003 -0.00002 0.00000 2.09816 A56 2.09332 -0.00001 -0.00006 0.00006 0.00000 2.09332 A57 2.09552 -0.00001 0.00002 -0.00003 -0.00001 2.09551 A58 2.09684 0.00003 0.00005 -0.00003 0.00002 2.09686 A59 2.09082 -0.00002 -0.00007 0.00006 -0.00001 2.09081 A60 2.09176 0.00001 0.00005 -0.00006 0.00000 2.09176 A61 2.09307 -0.00001 -0.00006 0.00007 0.00001 2.09308 A62 2.09834 0.00000 0.00001 -0.00001 0.00000 2.09834 A63 2.11004 0.00001 -0.00001 0.00005 0.00004 2.11008 A64 2.08366 -0.00001 -0.00002 -0.00001 -0.00003 2.08363 A65 2.08945 0.00000 0.00003 -0.00004 -0.00001 2.08944 A66 2.10501 -0.00006 -0.00006 -0.00002 -0.00007 2.10494 A67 2.13941 0.00006 0.00004 0.00004 0.00007 2.13948 A68 2.03871 0.00001 0.00002 -0.00002 0.00000 2.03871 A69 2.09410 0.00001 -0.00001 0.00003 0.00001 2.09411 A70 2.09046 0.00000 0.00000 0.00004 0.00004 2.09050 A71 2.09862 -0.00001 0.00002 -0.00007 -0.00005 2.09857 A72 2.06794 -0.00001 0.00000 -0.00003 -0.00003 2.06791 A73 2.07504 0.00000 -0.00003 0.00004 0.00001 2.07506 A74 2.14021 0.00001 0.00002 -0.00001 0.00001 2.14022 A75 2.06049 -0.00001 -0.00002 0.00000 -0.00002 2.06047 A76 2.10197 0.00001 0.00001 0.00002 0.00004 2.10200 A77 2.12073 0.00000 0.00001 -0.00002 -0.00001 2.12071 A78 2.08078 0.00001 0.00002 0.00000 0.00003 2.08081 A79 2.12040 -0.00001 0.00001 -0.00004 -0.00003 2.12037 A80 2.08201 0.00000 -0.00003 0.00004 0.00001 2.08201 A81 2.08052 0.00004 0.00005 -0.00001 0.00004 2.08056 A82 2.05058 -0.00002 -0.00001 0.00000 -0.00001 2.05057 A83 2.15208 -0.00002 -0.00004 0.00001 -0.00003 2.15205 A84 3.14053 0.00008 0.00070 0.00027 0.00098 3.14150 A85 3.14028 0.00010 0.00124 0.00065 0.00189 3.14217 D1 0.00175 -0.00003 -0.00020 -0.00066 -0.00086 0.00089 D2 3.11515 -0.00002 -0.00006 -0.00055 -0.00061 3.11454 D3 0.00537 0.00003 0.00022 0.00064 0.00086 0.00623 D4 -3.11434 0.00001 0.00010 0.00012 0.00022 -3.11412 D5 1.27765 -0.00001 -0.00040 0.00014 -0.00026 1.27739 D6 -0.82282 0.00000 -0.00036 0.00011 -0.00025 -0.82307 D7 -2.92248 0.00000 -0.00034 0.00001 -0.00033 -2.92280 D8 -0.00001 0.00000 0.00008 -0.00008 0.00000 -0.00001 D9 3.12588 0.00000 -0.00035 0.00011 -0.00024 3.12563 D10 -0.00058 0.00000 -0.00006 0.00004 -0.00002 -0.00060 D11 -3.13160 0.00000 -0.00008 0.00023 0.00015 -3.13145 D12 -3.12474 0.00001 0.00041 -0.00017 0.00024 -3.12450 D13 0.02742 0.00001 0.00040 0.00002 0.00042 0.02784 D14 -1.53632 0.00000 -0.00083 0.00081 -0.00001 -1.53633 D15 2.60288 0.00000 -0.00094 0.00107 0.00013 2.60301 D16 0.56633 0.00001 -0.00098 0.00113 0.00015 0.56648 D17 1.58608 -0.00001 -0.00135 0.00104 -0.00031 1.58577 D18 -0.55791 0.00000 -0.00146 0.00130 -0.00016 -0.55807 D19 -2.59446 0.00001 -0.00150 0.00136 -0.00014 -2.59460 D20 0.00060 0.00000 -0.00007 0.00010 0.00003 0.00063 D21 3.13450 0.00000 -0.00006 0.00007 0.00001 3.13450 D22 -0.00093 0.00000 0.00003 -0.00008 -0.00004 -0.00097 D23 -3.13469 0.00000 0.00002 -0.00004 -0.00002 -3.13471 D24 0.00087 0.00000 0.00002 0.00002 0.00004 0.00091 D25 3.13144 0.00000 0.00003 -0.00018 -0.00015 3.13129 D26 -0.00840 0.00002 0.00013 0.00049 0.00062 -0.00778 D27 -3.12143 0.00001 -0.00001 0.00039 0.00037 -3.12105 D28 0.01283 0.00000 0.00005 0.00001 0.00007 0.01289 D29 -3.14084 0.00000 -0.00002 -0.00016 -0.00018 -3.14102 D30 0.94460 -0.00001 -0.00072 0.00109 0.00037 0.94497 D31 3.05524 0.00000 -0.00078 0.00124 0.00046 3.05569 D32 -1.10908 0.00002 -0.00061 0.00111 0.00050 -1.10858 D33 3.07016 -0.00002 -0.00062 0.00078 0.00016 3.07031 D34 -1.10239 -0.00001 -0.00068 0.00092 0.00024 -1.10215 D35 1.01648 0.00001 -0.00051 0.00080 0.00028 1.01677 D36 -1.12767 -0.00001 -0.00049 0.00076 0.00028 -1.12739 D37 0.98297 0.00000 -0.00055 0.00091 0.00036 0.98333 D38 3.10184 0.00002 -0.00038 0.00078 0.00041 3.10225 D39 -1.06219 0.00001 0.00003 -0.00040 -0.00037 -1.06256 D40 1.07354 0.00001 -0.00008 -0.00014 -0.00022 1.07332 D41 3.13743 0.00001 0.00001 -0.00036 -0.00036 3.13707 D42 3.11465 0.00001 0.00011 -0.00052 -0.00041 3.11424 D43 -1.03281 0.00000 0.00000 -0.00026 -0.00026 -1.03307 D44 1.03108 0.00000 0.00008 -0.00048 -0.00040 1.03068 D45 1.00214 -0.00002 -0.00011 -0.00029 -0.00040 1.00174 D46 3.13787 -0.00002 -0.00022 -0.00003 -0.00025 3.13762 D47 -1.08143 -0.00002 -0.00013 -0.00025 -0.00039 -1.08182 D48 -0.00765 0.00000 -0.00018 0.00000 -0.00017 -0.00783 D49 -3.13763 0.00000 -0.00014 0.00013 -0.00001 -3.13764 D50 2.07403 0.00000 -0.00024 0.00002 -0.00022 2.07381 D51 -1.05595 0.00000 -0.00020 0.00015 -0.00005 -1.05600 D52 -2.10375 -0.00001 -0.00010 -0.00017 -0.00026 -2.10401 D53 1.04946 0.00000 -0.00006 -0.00004 -0.00010 1.04936 D54 1.01172 0.00001 -0.00022 0.00007 -0.00015 1.01156 D55 3.10572 0.00001 -0.00025 0.00013 -0.00012 3.10561 D56 -1.08900 0.00001 -0.00016 -0.00006 -0.00022 -1.08921 D57 -1.13756 -0.00001 -0.00021 -0.00012 -0.00033 -1.13788 D58 0.95645 0.00000 -0.00024 -0.00005 -0.00029 0.95616 D59 3.04491 -0.00001 -0.00014 -0.00024 -0.00039 3.04452 D60 3.08570 0.00000 -0.00026 0.00001 -0.00025 3.08545 D61 -1.10348 0.00000 -0.00029 0.00008 -0.00021 -1.10369 D62 0.98499 -0.00001 -0.00020 -0.00011 -0.00031 0.98467 D63 2.35862 -0.00001 0.00042 -0.00014 0.00027 2.35889 D64 -0.81411 0.00000 0.00057 -0.00002 0.00054 -0.81357 D65 -1.76593 0.00000 0.00039 0.00007 0.00046 -1.76547 D66 1.34453 0.00001 0.00054 0.00019 0.00073 1.34526 D67 0.29935 0.00000 0.00043 0.00002 0.00045 0.29979 D68 -2.87338 0.00001 0.00058 0.00014 0.00071 -2.87267 D69 -0.01123 -0.00003 -0.00020 -0.00051 -0.00071 -0.01195 D70 -3.13978 -0.00002 -0.00013 -0.00032 -0.00045 -3.14023 D71 3.10618 0.00000 -0.00007 0.00006 -0.00001 3.10617 D72 -0.02238 0.00001 0.00000 0.00025 0.00026 -0.02212 D73 2.88147 0.00001 -0.00046 0.00113 0.00067 2.88215 D74 -0.26189 0.00001 -0.00046 0.00112 0.00066 -0.26123 D75 -0.27383 0.00000 -0.00053 0.00093 0.00040 -0.27344 D76 2.86600 0.00000 -0.00054 0.00092 0.00038 2.86637 D77 3.13062 0.00000 -0.00005 0.00009 0.00004 3.13066 D78 -0.02845 0.00000 -0.00011 0.00020 0.00009 -0.02835 D79 -0.00924 0.00000 -0.00004 0.00010 0.00006 -0.00918 D80 3.11488 0.00000 -0.00010 0.00021 0.00011 3.11500 D81 -3.13368 0.00000 0.00005 -0.00007 -0.00002 -3.13370 D82 -0.00090 0.00000 0.00010 -0.00014 -0.00005 -0.00095 D83 0.00619 0.00000 0.00004 -0.00008 -0.00004 0.00615 D84 3.13897 0.00000 0.00009 -0.00015 -0.00006 3.13891 D85 0.00603 0.00000 0.00003 -0.00003 0.00000 0.00604 D86 3.13872 0.00000 -0.00001 -0.00001 -0.00002 3.13869 D87 -3.11832 0.00000 0.00009 -0.00014 -0.00005 -3.11837 D88 0.01436 0.00000 0.00005 -0.00012 -0.00007 0.01429 D89 3.13878 -0.00001 -0.00003 -0.00011 -0.00015 3.13863 D90 0.00033 0.00000 -0.00001 -0.00008 -0.00008 0.00024 D91 0.00607 0.00000 0.00001 -0.00013 -0.00012 0.00595 D92 -3.13238 0.00000 0.00003 -0.00009 -0.00006 -3.13244 D93 3.14142 0.00001 0.00003 0.00014 0.00017 3.14158 D94 0.00353 0.00000 -0.00001 0.00010 0.00009 0.00362 D95 -0.00332 0.00000 0.00001 0.00010 0.00010 -0.00322 D96 -3.14121 0.00000 -0.00003 0.00007 0.00003 -3.14118 D97 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 D98 -3.13275 0.00000 -0.00007 0.00005 -0.00002 -3.13277 D99 3.13787 0.00000 0.00002 0.00001 0.00003 3.13790 D100 0.00512 0.00000 -0.00003 0.00009 0.00005 0.00518 D101 -3.13047 0.00000 0.00003 0.00009 0.00012 -3.13035 D102 0.01197 0.00000 -0.00006 0.00025 0.00018 0.01215 D103 0.00016 0.00000 -0.00001 -0.00003 -0.00004 0.00012 D104 -3.14059 0.00000 -0.00010 0.00013 0.00003 -3.14056 D105 -0.00810 -0.00001 -0.00010 -0.00017 -0.00026 -0.00836 D106 3.13109 0.00000 -0.00005 -0.00001 -0.00006 3.13103 D107 -3.13849 0.00000 -0.00006 -0.00004 -0.00010 -3.13859 D108 0.00070 0.00000 -0.00001 0.00011 0.00010 0.00080 D109 3.14078 0.00000 0.00000 -0.00002 -0.00002 3.14076 D110 -0.00092 0.00000 0.00004 -0.00009 -0.00006 -0.00098 D111 -0.00166 0.00000 0.00010 -0.00018 -0.00008 -0.00175 D112 3.13982 0.00000 0.00013 -0.00026 -0.00012 3.13970 D113 -3.14089 0.00000 -0.00002 0.00007 0.00006 -3.14084 D114 0.00065 0.00000 0.00001 0.00000 0.00001 0.00066 D115 0.00081 0.00000 -0.00005 0.00014 0.00010 0.00090 D116 -3.14084 0.00000 -0.00003 0.00008 0.00005 -3.14079 D117 0.00005 0.00000 0.00003 -0.00007 -0.00003 0.00002 D118 -3.14101 0.00000 0.00005 -0.00007 -0.00002 -3.14104 D119 -3.14149 0.00000 0.00001 0.00000 0.00001 -3.14148 D120 0.00063 0.00000 0.00002 0.00000 0.00002 0.00065 D121 3.13842 0.00000 0.00004 0.00009 0.00013 3.13855 D122 -0.00081 0.00000 0.00000 -0.00006 -0.00006 -0.00088 D123 -0.00369 0.00000 0.00003 0.00009 0.00012 -0.00357 D124 3.14026 0.00000 -0.00002 -0.00006 -0.00008 3.14019 Item Value Threshold Converged? Maximum Force 0.000105 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.004819 0.000006 NO RMS Displacement 0.000991 0.000004 NO Predicted change in Energy=-2.875124D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977607 7.980042 6.709050 2 9 0 -1.989196 10.824803 2.786053 3 9 0 2.389779 9.336981 -0.082244 4 8 0 1.104854 8.426741 4.472027 5 7 0 1.120023 11.247868 5.075592 6 7 0 2.165762 10.974057 5.903962 7 7 0 2.657886 12.734520 4.557553 8 7 0 -0.490697 7.368839 6.504807 9 7 0 3.756963 4.162443 12.007488 10 6 0 3.055758 11.890461 5.551967 11 6 0 1.436208 12.296715 4.285453 12 6 0 -0.095411 10.449263 5.110682 13 6 0 -0.041451 9.199426 4.173911 14 6 0 -1.346418 8.339274 4.380308 15 6 0 -1.371427 7.107014 3.451937 16 6 0 -1.471773 7.889635 5.817316 17 6 0 -2.190655 7.268733 8.071347 18 6 0 -0.870359 7.016211 7.790709 19 6 0 2.973778 4.647612 11.295497 20 6 0 0.117877 6.413923 8.703032 21 6 0 -0.125155 6.327417 10.086064 22 6 0 0.803907 5.747454 10.938317 23 6 0 2.010329 5.243660 10.419972 24 6 0 2.268370 5.330737 9.041321 25 6 0 1.329527 5.910109 8.197558 26 6 0 0.081469 9.646678 2.713835 27 6 0 1.195065 9.282311 1.948358 28 6 0 1.299769 9.706157 0.629656 29 6 0 0.332110 10.491124 0.016425 30 6 0 -0.783421 10.862211 0.766397 31 6 0 -0.885479 10.438447 2.084249 32 1 0 4.021877 11.956135 6.033834 33 1 0 0.757505 12.704160 3.550056 34 1 0 0.927240 7.980703 5.324831 35 1 0 -2.204391 8.973062 4.144718 36 1 0 -2.741286 7.063153 8.977161 37 1 0 -1.040363 6.730302 10.505557 38 1 0 0.606114 5.689168 12.002779 39 1 0 3.197725 4.942617 8.639334 40 1 0 1.527086 5.968709 7.134033 41 1 0 1.971400 8.669986 2.387027 42 1 0 0.449635 10.801240 -1.015340 43 1 0 -1.572330 11.473404 0.343265 44 1 0 -0.935963 11.089039 4.840565 45 1 0 -0.223037 10.125345 6.143680 46 1 0 -0.492846 6.481764 3.625236 47 1 0 -2.267158 6.509990 3.641091 48 1 0 -1.380951 7.413368 2.403532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945658 0.000000 3 F 8.761951 5.442073 0.000000 4 O 4.676569 4.262201 4.818813 0.000000 5 N 5.489758 3.884356 5.645089 2.885008 0.000000 6 N 6.005542 5.196856 6.210061 3.108823 1.361888 7 N 7.680675 5.327345 5.756984 4.579976 2.200800 8 N 2.569048 5.293234 7.453856 2.792335 4.436659 9 N 9.380934 12.745205 13.221447 9.055445 10.257089 10 C 7.282287 5.851280 6.221586 4.119424 2.094500 11 C 6.632439 4.018472 5.361539 3.888612 1.350693 12 C 4.118117 3.021813 5.863431 2.437029 1.454744 13 C 4.066305 2.891663 4.903535 1.414188 2.521540 14 C 2.865809 3.022030 5.904994 2.454546 3.876424 15 C 3.735074 3.827140 5.622264 2.985671 5.098063 16 C 1.752398 4.251059 7.198000 2.955891 4.306424 17 C 1.726588 6.373426 9.578051 5.015622 5.980689 18 C 2.557235 6.387782 8.831640 4.111535 5.407440 19 C 8.219462 11.627530 12.320075 8.020876 9.256728 20 C 4.001339 7.675042 9.533461 4.788211 6.126144 21 C 4.719308 8.774468 10.898479 6.118619 7.132050 22 C 6.096802 10.002016 11.698396 7.005859 8.045249 23 C 6.792513 10.267526 11.278112 6.806610 8.087370 24 C 6.322861 9.350936 9.965148 5.640696 7.215133 25 C 5.005165 8.028233 9.023453 4.501500 6.187264 26 C 5.300695 2.383454 3.638992 2.372087 3.036494 27 C 6.463071 3.636005 2.356623 2.666279 3.694406 28 C 7.631150 4.088851 1.353223 4.054468 4.709089 29 C 7.877245 3.629138 2.361309 4.971036 5.175774 30 C 6.959632 2.352510 3.621562 4.819626 4.726626 31 C 5.639995 1.363815 4.078508 3.702684 3.691251 32 H 8.078242 6.925388 6.850556 4.837859 3.136977 33 H 6.800559 3.414682 5.214961 4.389418 2.139969 34 H 4.142933 4.799990 5.763243 0.978658 3.282324 35 H 2.856528 2.306778 6.253483 3.369970 4.134367 36 H 2.457816 7.283232 10.656967 6.078519 6.902448 37 H 4.441646 8.789537 11.430756 6.624450 7.386487 38 H 6.790782 10.865469 12.748952 8.028404 8.896582 39 H 7.147493 9.785968 9.799446 5.821141 7.534805 40 H 4.951599 7.406134 8.010253 3.647805 5.680880 41 H 6.606707 4.526453 2.591761 2.270968 3.820824 42 H 8.909061 4.516530 2.603628 6.014878 6.143968 43 H 7.396053 2.561576 4.521467 5.787585 5.449270 44 H 4.162380 2.323820 6.193893 3.374697 2.075463 45 H 3.536894 3.857748 6.797827 2.728181 2.050532 46 H 4.234239 4.669613 5.496108 2.655680 5.236470 47 H 3.475365 4.407490 6.598649 3.966719 5.998189 48 H 4.626869 3.486284 4.908948 3.388927 5.300770 6 7 8 9 10 6 N 0.000000 7 N 2.270293 0.000000 8 N 4.518339 6.518888 0.000000 9 N 9.283482 11.410083 7.655265 0.000000 10 C 1.325062 1.363670 5.824973 10.093944 0.000000 11 C 2.213875 1.325975 5.737809 11.453475 2.095720 12 C 2.453081 3.620634 3.404240 10.096080 3.493086 13 C 3.318762 4.464358 2.997657 10.058035 4.328211 14 C 4.647473 5.948449 2.487468 10.082871 5.776060 15 C 5.786031 7.009035 3.188143 10.400400 6.847734 16 C 4.769993 6.489530 1.306286 8.919073 6.047773 17 C 6.115991 8.107398 2.313855 7.779229 7.431856 18 C 5.333141 7.456599 1.386375 6.880212 6.647156 19 C 8.351375 10.530800 6.508331 1.164344 9.244118 20 C 5.729175 7.974119 2.472735 5.406620 6.967985 21 C 6.658043 8.908462 3.747477 4.842502 7.850076 22 C 7.383547 9.642120 4.894987 3.517943 8.474676 23 C 7.297669 9.534163 5.108819 2.596144 8.304840 24 C 6.457601 8.664403 4.266170 3.518376 7.471650 25 C 5.621694 7.847723 2.882102 4.843795 6.763404 26 C 4.035234 4.424024 4.459528 11.399915 4.683583 27 C 4.410336 4.567876 5.221532 11.574216 4.821890 28 C 5.493252 5.142357 6.571622 12.892851 5.664259 29 C 6.185353 5.573500 7.247398 13.984542 6.326028 30 C 5.924927 5.451697 6.724484 13.851502 6.220794 31 C 4.918044 4.893324 5.396265 12.625813 5.446720 32 H 2.103926 2.155402 6.452009 9.823256 1.081616 33 H 3.243041 2.151144 6.225289 12.388940 3.154635 34 H 3.290821 5.116896 1.943519 8.200265 4.457397 35 H 5.118316 6.161228 3.328709 10.977383 6.177437 36 H 6.987048 8.991573 3.357250 7.734613 8.284960 37 H 7.033020 9.225314 4.088503 5.644824 8.242784 38 H 8.219375 10.453618 5.852519 3.501251 9.277379 39 H 6.702648 8.812838 4.903796 3.502267 7.604244 40 H 5.193697 7.327561 2.535298 5.655573 6.317192 41 H 4.208961 4.658635 4.971018 10.773089 4.643721 42 H 7.131037 6.298498 8.319749 14.986864 7.148972 43 H 6.718930 6.102898 7.482111 14.761626 6.980237 44 H 3.280965 3.962758 4.099738 11.016627 4.133063 45 H 2.546397 4.198012 2.792916 9.261795 3.770445 46 H 5.695742 7.063517 3.013110 9.679993 6.749732 47 H 6.685751 7.990040 3.477687 10.573438 7.806046 48 H 6.124598 7.019022 4.197022 11.366734 7.045665 11 12 13 14 15 11 C 0.000000 12 C 2.537703 0.000000 13 C 3.433528 1.562864 0.000000 14 C 4.838733 2.559398 1.576515 0.000000 15 C 5.959074 3.943384 2.582300 1.543038 0.000000 16 C 5.497755 2.990886 2.542077 1.510921 2.493508 17 C 7.264139 4.824039 4.851459 3.934788 4.694277 18 C 6.744686 4.423679 4.305200 3.688897 4.368554 19 C 10.488738 9.018371 8.973717 8.950548 9.297898 20 C 7.473970 5.406888 5.319525 4.953491 5.502036 21 C 8.468615 6.461031 6.573354 6.172090 6.795043 22 C 9.356988 7.541692 7.641199 7.372171 7.913683 23 C 9.365230 7.727937 7.672754 7.571533 7.966296 24 C 8.475589 6.872895 6.632774 6.621406 6.902499 25 C 7.490306 5.671258 5.374841 5.256702 5.590049 26 C 3.365709 2.533832 1.531981 2.554466 3.017548 27 C 3.821884 3.609349 2.547338 3.641818 3.685044 28 C 4.482684 4.751665 3.823270 4.789370 4.675051 29 C 4.764850 5.112336 4.369523 5.146979 5.114390 30 C 4.400944 4.417771 3.863487 4.443257 4.653964 31 C 3.699823 3.127878 2.571818 3.144977 3.633891 32 H 3.139827 4.480505 5.250656 6.680899 7.698564 33 H 1.080490 2.871860 3.648382 4.916100 5.989159 34 H 4.468480 2.680572 1.936043 2.488015 3.091106 35 H 4.931575 2.749555 2.174949 1.092386 2.157757 36 H 8.176413 5.780662 5.909651 4.970432 5.692674 37 H 8.706781 6.620293 6.869070 6.340436 7.071426 38 H 10.193422 8.405453 8.604209 8.302861 8.890323 39 H 8.725937 7.322519 6.967975 7.094069 7.243677 40 H 6.940196 5.177046 4.654047 4.632451 4.822338 41 H 4.128391 3.854326 2.743142 3.884644 3.840756 42 H 5.595372 6.160285 5.453009 6.196782 6.076195 43 H 5.026926 5.094940 4.710459 5.115811 5.363727 44 H 2.719159 1.090323 2.194361 2.818069 4.239627 45 H 3.304686 1.090090 2.184099 2.749820 4.204117 46 H 6.162044 4.255062 2.809001 2.179235 1.092188 47 H 6.900457 4.732236 3.531393 2.177266 1.092956 48 H 5.943492 4.265904 2.849300 2.183150 1.092290 16 17 18 19 20 16 C 0.000000 17 C 2.446010 0.000000 18 C 2.240279 1.373210 0.000000 19 C 7.764284 6.628483 5.715872 0.000000 20 C 3.609995 2.541465 1.473667 4.242276 0.000000 21 C 4.740898 3.035037 2.509665 3.726642 1.406885 22 C 5.999359 4.416017 3.784223 2.458774 2.431320 23 C 6.349067 5.221611 4.284078 1.431800 2.810476 24 C 5.561549 4.957779 3.775774 2.458775 2.431532 25 C 4.175087 3.775376 2.495693 3.727558 1.406211 26 C 3.889904 6.286501 5.796549 10.344130 6.806064 27 C 4.901063 7.280700 6.598050 10.583633 7.417116 28 C 6.155730 8.573380 7.951475 11.922724 8.798583 29 C 6.608486 9.034928 8.600027 12.974688 9.598261 30 C 5.901002 8.261700 8.008760 12.790612 9.142745 31 C 4.558067 6.898979 6.653993 11.544468 7.811005 32 H 6.838383 8.044796 7.171013 9.066318 7.285735 33 H 5.769732 7.660129 7.279138 11.393494 8.156554 34 H 2.450734 4.215628 3.200338 7.137693 3.810789 35 H 2.123235 4.280577 4.347661 9.831409 5.720170 36 H 3.504191 1.079795 2.215905 6.623555 2.944734 37 H 4.848687 2.745625 2.735149 4.590744 2.165805 38 H 6.886190 5.076721 4.656452 2.681589 3.413499 39 H 6.201041 5.896445 4.644272 2.681862 3.413834 40 H 3.796953 4.048483 2.697448 4.599565 2.155422 41 H 4.922527 7.183154 6.325374 9.825737 6.958253 42 H 7.671666 10.100377 9.675502 13.992682 10.667960 43 H 6.543604 8.819571 8.707684 13.682468 9.916696 44 H 3.387820 5.158191 5.029472 9.921906 6.155155 45 H 2.581522 3.968330 3.577492 8.171071 4.521190 46 H 2.783094 4.823876 4.216553 8.614784 5.114841 47 H 2.696667 4.495410 4.407566 9.461807 5.596505 48 H 3.448044 5.727187 5.425875 10.280084 6.552029 21 22 23 24 25 21 C 0.000000 22 C 1.387749 0.000000 23 C 2.417916 1.406394 0.000000 24 C 2.795321 2.432468 1.405292 0.000000 25 C 2.420062 2.795442 2.418010 1.388896 0.000000 26 C 8.087641 9.130606 9.082489 7.965359 6.752096 27 C 8.757662 9.667864 9.420383 8.190058 7.102277 28 C 10.142482 11.053764 10.782813 9.530928 8.466641 29 C 10.906107 11.916910 11.772260 10.574850 9.429289 30 C 10.385272 11.495578 11.513673 10.410812 9.176602 31 C 9.028162 10.161396 10.239912 9.188923 7.923676 32 H 8.080897 8.541487 8.266913 7.484361 6.963109 33 H 9.173949 10.148119 10.218825 9.316870 8.251401 34 H 5.148808 6.042668 5.884297 4.757441 3.563952 35 H 6.828049 8.099839 8.429183 7.566296 6.188358 36 H 2.935152 4.259764 5.288677 5.301135 4.302186 37 H 1.084388 2.134152 3.394724 3.879495 3.408218 38 H 2.148467 1.084250 2.162307 3.414938 3.879671 39 H 3.879720 3.415179 2.161297 1.084404 2.149737 40 H 3.401920 3.878727 3.399502 2.143421 1.083305 41 H 8.316149 9.112014 8.733237 7.451067 6.464611 42 H 11.982765 12.982919 12.809716 11.591835 10.467802 43 H 11.112949 12.275510 12.376800 11.319872 10.052907 44 H 7.130618 8.291095 8.601098 7.814866 6.574433 45 H 5.475055 6.573362 6.863341 6.131206 4.939340 46 H 6.473122 7.463373 7.346238 6.187337 4.955195 47 H 6.794055 7.953767 8.115030 7.150114 5.835871 48 H 7.859874 8.966128 8.970604 7.855898 6.570938 26 27 28 29 30 26 C 0.000000 27 C 1.399577 0.000000 28 C 2.414870 1.389094 0.000000 29 C 2.837593 2.436859 1.388737 0.000000 30 C 2.453176 2.794194 2.386386 1.394480 0.000000 31 C 1.399381 2.384068 2.725325 2.400249 1.388066 32 H 5.646485 5.641924 6.455804 7.209011 7.213421 33 H 3.241063 3.803413 4.220286 4.191067 3.676410 34 H 3.210623 3.628566 5.016038 5.902167 5.657630 35 H 2.779630 4.059056 5.017193 5.077515 4.123238 36 H 7.339741 8.356052 9.643466 10.074301 9.256496 37 H 8.394919 9.205191 10.576641 11.227170 10.582529 38 H 10.110470 10.693406 12.081609 12.915361 12.447789 39 H 8.182345 8.222698 9.510441 10.646701 10.624230 40 H 5.929200 6.162907 7.505139 8.517074 8.356530 41 H 2.152340 1.081697 2.147811 3.409336 3.875736 42 H 3.921137 3.412670 2.151267 1.083754 2.167656 43 H 3.419296 3.877587 3.384396 2.167623 1.083962 44 H 2.763793 4.021245 4.964133 5.023728 4.083328 45 H 3.476446 4.508043 5.735775 6.163217 5.456388 46 H 3.343227 3.674783 4.752229 5.457017 5.238866 47 H 4.026744 4.747432 5.657490 5.978615 5.422838 48 H 2.687496 3.214964 3.948389 4.255049 3.864165 31 32 33 34 35 31 C 0.000000 32 H 6.479563 0.000000 33 H 3.159342 4.169511 0.000000 34 H 4.452845 5.087585 5.048731 0.000000 35 H 2.851739 7.157785 4.800785 3.490639 0.000000 36 H 7.896130 8.851260 8.574145 5.257328 5.223841 37 H 9.202866 8.540018 9.343356 5.681099 6.844355 38 H 11.097645 9.304333 10.985516 7.067478 8.968390 39 H 9.478705 7.527104 9.596717 5.036963 8.101168 40 H 7.162356 6.579033 7.668341 2.771488 5.646775 41 H 3.373557 5.320002 4.370439 3.193129 4.540767 42 H 3.394349 7.986585 4.955677 6.955668 6.083773 43 H 2.138674 7.994420 4.150470 6.577447 4.593719 44 H 2.832507 5.172613 2.672427 3.656200 2.563292 45 H 4.125026 4.624192 3.786639 2.567711 3.041277 46 H 4.264287 7.493517 6.347223 2.674338 3.066890 47 H 4.445849 8.656655 6.893810 3.898994 2.514817 48 H 3.081970 7.937656 5.820653 3.766113 2.478393 36 37 38 39 40 36 H 0.000000 37 H 2.310827 0.000000 38 H 4.716703 2.456933 0.000000 39 H 6.315271 4.963869 4.311211 0.000000 40 H 4.776393 4.305693 4.962964 2.471807 0.000000 41 H 8.259612 8.873760 10.159329 7.381633 5.479816 42 H 11.135769 12.309496 13.986751 11.622745 9.535541 43 H 9.765292 11.227296 13.196487 11.585740 9.274836 44 H 6.048005 7.148539 9.101314 8.324454 6.127347 45 H 4.873111 5.587513 7.395688 6.692576 4.617505 46 H 5.834089 6.906544 8.486409 6.413303 4.081054 47 H 5.385576 6.976707 8.879598 7.569943 5.185549 48 H 6.722036 8.137898 9.953233 8.121214 5.737714 41 42 43 44 45 41 H 0.000000 42 H 4.293497 0.000000 43 H 4.959248 2.527045 0.000000 44 H 4.508262 6.024478 4.558334 0.000000 45 H 4.587599 7.222250 6.105953 1.770615 0.000000 46 H 3.520509 6.409454 6.070675 4.785432 4.437458 47 H 4.919719 6.890440 5.999494 4.917164 4.848935 48 H 3.580171 5.149506 4.556887 4.432573 4.762803 46 47 48 46 H 0.000000 47 H 1.774608 0.000000 48 H 1.774593 1.770031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268390 0.0712189 0.0648213 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0553635368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.000572 -0.000186 0.000268 Rot= 1.000000 0.000009 -0.000007 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3686. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 3029 2557. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3686. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1340 715. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445340 A.U. after 7 cycles NFock= 7 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 -0.000020091 -0.000014564 0.000002662 2 9 -0.000001087 0.000008453 -0.000010837 3 9 0.000016333 -0.000006320 -0.000013784 4 8 -0.000003462 0.000002603 -0.000039650 5 7 -0.000007729 0.000027596 0.000007157 6 7 0.000014325 -0.000006897 -0.000002936 7 7 0.000019555 0.000002578 -0.000004092 8 7 -0.000045721 0.000005206 -0.000009934 9 7 -0.000010504 0.000016123 -0.000011941 10 6 -0.000017311 -0.000006113 -0.000001344 11 6 -0.000002226 -0.000028091 0.000022513 12 6 0.000003081 -0.000032504 -0.000003956 13 6 -0.000036952 0.000013729 -0.000007644 14 6 0.000018913 0.000009788 0.000010390 15 6 -0.000002897 0.000014395 0.000014216 16 6 0.000092556 -0.000016346 0.000004815 17 6 0.000000387 0.000020567 -0.000011550 18 6 0.000013493 -0.000014462 0.000015498 19 6 0.000019023 -0.000039107 0.000016552 20 6 0.000004163 0.000000110 -0.000011785 21 6 0.000010182 -0.000008754 -0.000023725 22 6 0.000018352 -0.000003397 -0.000021126 23 6 -0.000004392 0.000009479 0.000002768 24 6 -0.000011809 0.000002158 0.000016310 25 6 -0.000027285 0.000011710 0.000014752 26 6 0.000007354 -0.000014571 0.000009515 27 6 0.000006723 -0.000004354 -0.000004386 28 6 -0.000038007 0.000007480 0.000028171 29 6 0.000020023 -0.000003420 -0.000009293 30 6 0.000006551 -0.000005450 0.000006305 31 6 -0.000013886 -0.000001102 0.000018403 32 1 0.000009334 0.000002677 -0.000001195 33 1 -0.000003868 0.000008633 -0.000006680 34 1 -0.000015748 0.000008312 0.000006209 35 1 -0.000002073 0.000021079 -0.000006831 36 1 -0.000003489 0.000007505 0.000010349 37 1 -0.000009041 0.000002296 0.000004217 38 1 0.000004811 -0.000003571 0.000005667 39 1 0.000002380 -0.000003543 0.000000851 40 1 -0.000001263 0.000001362 -0.000010134 41 1 0.000003003 -0.000001677 -0.000000366 42 1 -0.000003267 0.000003056 -0.000003142 43 1 -0.000007285 0.000006195 -0.000001747 44 1 -0.000000652 0.000014248 -0.000012010 45 1 0.000010011 -0.000001787 0.000014008 46 1 0.000007337 -0.000004197 0.000003351 47 1 -0.000015707 -0.000012377 0.000003858 48 1 -0.000002139 0.000005266 -0.000008450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092556 RMS 0.000015552 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 0.000042472 RMS 0.000009813 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.91D-07 DEPred=-2.88D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.91D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00192 0.00231 0.00368 0.00579 0.00810 Eigenvalues --- 0.00903 0.01038 0.01205 0.01509 0.01568 Eigenvalues --- 0.01738 0.01807 0.01932 0.02000 0.02022 Eigenvalues --- 0.02084 0.02093 0.02113 0.02128 0.02129 Eigenvalues --- 0.02132 0.02155 0.02160 0.02162 0.02167 Eigenvalues --- 0.02188 0.02194 0.02211 0.02221 0.02225 Eigenvalues --- 0.02290 0.02403 0.02437 0.02496 0.02892 Eigenvalues --- 0.04202 0.04371 0.04532 0.05055 0.05391 Eigenvalues --- 0.05512 0.05563 0.05923 0.06342 0.06614 Eigenvalues --- 0.07109 0.08272 0.08444 0.09671 0.12731 Eigenvalues --- 0.15495 0.15809 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16017 0.16023 0.16096 0.17337 0.17857 Eigenvalues --- 0.18303 0.19090 0.19924 0.21866 0.22086 Eigenvalues --- 0.22113 0.22506 0.23013 0.23362 0.23665 Eigenvalues --- 0.23988 0.24318 0.24482 0.24761 0.24959 Eigenvalues --- 0.25004 0.25012 0.25096 0.25638 0.25779 Eigenvalues --- 0.26674 0.27872 0.28192 0.28673 0.29244 Eigenvalues --- 0.29946 0.31618 0.32222 0.34338 0.34455 Eigenvalues --- 0.34515 0.34622 0.34910 0.34995 0.35177 Eigenvalues --- 0.35351 0.35386 0.35406 0.35457 0.35488 Eigenvalues --- 0.35609 0.35736 0.35815 0.35931 0.36109 Eigenvalues --- 0.37288 0.38111 0.40738 0.41171 0.41867 Eigenvalues --- 0.42415 0.42532 0.44774 0.45092 0.45776 Eigenvalues --- 0.45890 0.46108 0.46319 0.46367 0.46951 Eigenvalues --- 0.47271 0.47650 0.47971 0.49208 0.50750 Eigenvalues --- 0.51209 0.52307 0.52774 0.53928 0.58346 Eigenvalues --- 0.61742 0.64063 1.25773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.22607944D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93337 0.02023 0.01067 0.01377 0.02196 Iteration 1 RMS(Cart)= 0.00086065 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31155 0.00002 0.00001 0.00008 0.00009 3.31164 R2 3.26278 -0.00001 0.00001 -0.00008 -0.00007 3.26271 R3 2.57724 0.00000 0.00000 -0.00003 -0.00003 2.57721 R4 2.55722 0.00002 -0.00001 0.00008 0.00008 2.55730 R5 2.67243 -0.00003 -0.00002 0.00002 0.00000 2.67243 R6 1.84940 0.00000 0.00001 -0.00006 -0.00005 1.84935 R7 2.57359 0.00001 0.00000 0.00002 0.00002 2.57362 R8 2.55244 -0.00002 0.00000 -0.00005 -0.00005 2.55239 R9 2.74907 0.00000 -0.00002 0.00006 0.00005 2.74911 R10 2.50400 0.00000 0.00000 -0.00002 -0.00002 2.50399 R11 2.57696 -0.00001 -0.00001 0.00004 0.00003 2.57700 R12 2.50573 0.00001 0.00000 0.00005 0.00005 2.50578 R13 2.46852 -0.00003 -0.00001 -0.00003 -0.00004 2.46848 R14 2.61987 0.00001 0.00000 0.00003 0.00003 2.61990 R15 2.20029 -0.00002 -0.00001 0.00001 0.00001 2.20030 R16 2.04396 0.00001 0.00000 0.00000 0.00001 2.04397 R17 2.04183 0.00001 0.00001 0.00001 0.00002 2.04185 R18 2.95339 0.00000 0.00000 0.00002 0.00002 2.95340 R19 2.06041 0.00001 0.00001 -0.00001 0.00000 2.06041 R20 2.05997 0.00001 0.00001 0.00000 0.00001 2.05998 R21 2.97918 -0.00004 -0.00003 -0.00006 -0.00008 2.97910 R22 2.89502 -0.00002 0.00000 -0.00007 -0.00007 2.89495 R23 2.91592 0.00000 0.00001 -0.00004 -0.00004 2.91588 R24 2.85523 0.00000 0.00000 0.00001 0.00001 2.85524 R25 2.06431 0.00001 0.00001 0.00000 0.00001 2.06432 R26 2.06394 0.00001 0.00001 0.00001 0.00001 2.06395 R27 2.06539 0.00002 0.00001 0.00002 0.00003 2.06542 R28 2.06413 0.00001 0.00001 -0.00001 0.00000 2.06413 R29 2.59499 0.00000 0.00000 0.00001 0.00001 2.59500 R30 2.04052 0.00001 0.00001 0.00000 0.00001 2.04052 R31 2.78483 -0.00001 0.00000 -0.00001 -0.00001 2.78481 R32 2.70571 0.00002 0.00001 0.00000 0.00001 2.70572 R33 2.65863 -0.00001 -0.00001 0.00000 -0.00001 2.65862 R34 2.65735 -0.00003 -0.00001 -0.00003 -0.00004 2.65731 R35 2.62247 0.00001 0.00000 0.00003 0.00003 2.62250 R36 2.04920 0.00001 0.00001 -0.00001 0.00000 2.04920 R37 2.65770 -0.00002 -0.00001 -0.00003 -0.00003 2.65767 R38 2.04893 0.00001 0.00001 -0.00001 -0.00001 2.04893 R39 2.65562 -0.00001 0.00000 -0.00001 -0.00001 2.65560 R40 2.62463 0.00001 0.00000 0.00003 0.00004 2.62467 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 2.64482 0.00000 0.00000 0.00002 0.00002 2.64484 R44 2.64445 0.00001 0.00000 0.00000 0.00000 2.64445 R45 2.62501 -0.00001 0.00000 -0.00004 -0.00004 2.62497 R46 2.04411 0.00000 0.00000 0.00001 0.00001 2.04412 R47 2.62433 -0.00001 0.00000 -0.00001 -0.00001 2.62432 R48 2.63518 0.00001 0.00001 0.00000 0.00000 2.63519 R49 2.04800 0.00000 0.00000 0.00000 0.00001 2.04800 R50 2.62306 0.00001 0.00000 0.00003 0.00003 2.62310 R51 2.04839 0.00001 0.00001 0.00000 0.00000 2.04840 A1 1.55939 0.00000 0.00000 -0.00001 -0.00001 1.55938 A2 1.86044 -0.00003 -0.00002 -0.00011 -0.00013 1.86031 A3 1.90942 0.00000 -0.00001 0.00001 0.00000 1.90943 A4 2.11356 0.00000 -0.00001 -0.00001 -0.00002 2.11354 A5 2.26007 0.00000 0.00001 0.00000 0.00001 2.26009 A6 1.78761 0.00000 0.00001 0.00000 0.00000 1.78761 A7 1.78656 -0.00001 0.00001 -0.00004 -0.00003 1.78653 A8 1.96480 0.00001 0.00001 0.00002 0.00003 1.96482 A9 2.01066 0.00000 -0.00001 0.00001 0.00001 2.01066 A10 2.12185 0.00000 0.00001 0.00003 0.00004 2.12189 A11 2.15065 -0.00001 0.00000 -0.00004 -0.00004 2.15060 A12 1.93053 0.00001 0.00000 0.00002 0.00002 1.93055 A13 2.14591 0.00000 0.00002 -0.00007 -0.00006 2.14585 A14 2.20669 -0.00001 -0.00001 0.00005 0.00004 2.20673 A15 1.97764 0.00002 -0.00001 0.00009 0.00008 1.97771 A16 1.89231 -0.00001 0.00001 -0.00013 -0.00012 1.89219 A17 1.85855 -0.00001 -0.00002 -0.00002 -0.00005 1.85850 A18 1.92557 0.00000 0.00001 -0.00005 -0.00004 1.92553 A19 1.91178 0.00000 0.00000 0.00006 0.00006 1.91184 A20 1.89533 0.00001 0.00001 0.00005 0.00006 1.89539 A21 1.91620 0.00001 0.00000 0.00003 0.00003 1.91623 A22 1.92330 0.00000 0.00000 -0.00009 -0.00009 1.92321 A23 1.87065 -0.00002 -0.00002 -0.00018 -0.00020 1.87046 A24 1.90633 -0.00002 0.00001 -0.00006 -0.00005 1.90628 A25 1.91831 0.00002 0.00002 0.00012 0.00014 1.91845 A26 1.92888 0.00001 0.00000 0.00017 0.00017 1.92905 A27 1.95020 0.00001 0.00000 0.00005 0.00005 1.95025 A28 1.93431 0.00000 0.00001 0.00001 0.00002 1.93433 A29 1.88109 -0.00001 -0.00001 -0.00009 -0.00010 1.88099 A30 1.91051 -0.00001 -0.00002 0.00001 -0.00001 1.91050 A31 1.89742 0.00000 0.00001 0.00003 0.00004 1.89746 A32 1.88874 0.00001 0.00002 -0.00002 0.00000 1.88874 A33 1.92695 0.00000 -0.00002 0.00006 0.00004 1.92699 A34 1.92345 0.00001 0.00001 -0.00002 0.00000 1.92345 A35 1.93226 0.00000 0.00001 -0.00006 -0.00005 1.93221 A36 1.89557 0.00000 0.00000 0.00000 0.00000 1.89556 A37 1.89639 0.00000 -0.00001 0.00004 0.00003 1.89642 A38 1.88828 0.00000 0.00001 -0.00002 -0.00001 1.88826 A39 1.98027 0.00000 0.00000 -0.00002 -0.00002 1.98025 A40 2.14113 -0.00004 0.00000 -0.00027 -0.00027 2.14086 A41 2.16143 0.00004 0.00001 0.00028 0.00028 2.16171 A42 1.93129 0.00000 0.00000 0.00004 0.00004 1.93132 A43 2.10353 0.00000 0.00001 -0.00007 -0.00006 2.10348 A44 2.24813 0.00000 -0.00001 0.00003 0.00002 2.24815 A45 1.98896 -0.00001 0.00000 -0.00003 -0.00003 1.98893 A46 2.08809 0.00000 -0.00001 0.00002 0.00002 2.08811 A47 2.20606 0.00001 0.00001 0.00001 0.00002 2.20608 A48 2.11516 0.00001 0.00000 0.00003 0.00003 2.11520 A49 2.09637 0.00000 0.00000 0.00002 0.00002 2.09639 A50 2.07165 -0.00001 0.00000 -0.00005 -0.00005 2.07160 A51 2.11036 0.00001 0.00000 0.00003 0.00003 2.11039 A52 2.09814 0.00000 -0.00001 0.00002 0.00001 2.09815 A53 2.07456 0.00000 0.00001 -0.00004 -0.00003 2.07452 A54 2.09168 0.00001 0.00001 0.00001 0.00002 2.09169 A55 2.09816 0.00000 0.00001 0.00000 0.00000 2.09816 A56 2.09332 -0.00001 -0.00001 0.00000 -0.00002 2.09330 A57 2.09551 0.00001 0.00001 0.00001 0.00001 2.09553 A58 2.09686 0.00001 0.00001 0.00001 0.00002 2.09688 A59 2.09081 -0.00002 -0.00001 -0.00002 -0.00003 2.09077 A60 2.09176 0.00001 0.00001 0.00000 0.00001 2.09177 A61 2.09308 -0.00001 -0.00001 0.00001 -0.00001 2.09307 A62 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A63 2.11008 0.00000 0.00000 0.00004 0.00004 2.11011 A64 2.08363 0.00000 0.00000 -0.00002 -0.00003 2.08361 A65 2.08944 0.00000 0.00001 -0.00002 -0.00001 2.08943 A66 2.10494 -0.00003 -0.00001 -0.00012 -0.00013 2.10481 A67 2.13948 0.00003 0.00000 0.00013 0.00013 2.13961 A68 2.03871 0.00000 0.00000 -0.00001 0.00000 2.03871 A69 2.09411 0.00000 0.00000 0.00002 0.00001 2.09413 A70 2.09050 0.00000 0.00000 0.00003 0.00003 2.09053 A71 2.09857 0.00000 0.00001 -0.00005 -0.00004 2.09853 A72 2.06791 0.00000 0.00000 -0.00002 -0.00002 2.06789 A73 2.07506 -0.00001 -0.00001 0.00001 0.00000 2.07506 A74 2.14022 0.00001 0.00000 0.00002 0.00002 2.14024 A75 2.06047 -0.00001 0.00000 -0.00003 -0.00003 2.06044 A76 2.10200 0.00001 0.00000 0.00004 0.00004 2.10204 A77 2.12071 0.00000 0.00000 -0.00001 -0.00001 2.12071 A78 2.08081 0.00001 0.00000 0.00003 0.00004 2.08084 A79 2.12037 0.00000 0.00000 -0.00004 -0.00003 2.12033 A80 2.08201 0.00000 -0.00001 0.00000 -0.00001 2.08201 A81 2.08056 0.00002 0.00001 0.00008 0.00008 2.08065 A82 2.05057 -0.00001 0.00000 -0.00004 -0.00004 2.05052 A83 2.15205 -0.00001 -0.00001 -0.00003 -0.00004 2.15201 A84 3.14150 0.00000 0.00003 -0.00003 0.00000 3.14151 A85 3.14217 -0.00002 -0.00014 -0.00017 -0.00031 3.14186 D1 0.00089 0.00001 -0.00003 0.00028 0.00025 0.00114 D2 3.11454 0.00001 0.00000 -0.00005 -0.00005 3.11449 D3 0.00623 -0.00001 0.00003 -0.00028 -0.00025 0.00598 D4 -3.11412 -0.00001 0.00002 -0.00030 -0.00028 -3.11440 D5 1.27739 -0.00001 -0.00010 -0.00021 -0.00031 1.27708 D6 -0.82307 0.00000 -0.00010 -0.00011 -0.00021 -0.82328 D7 -2.92280 0.00000 -0.00009 -0.00015 -0.00025 -2.92305 D8 -0.00001 0.00000 0.00001 0.00005 0.00006 0.00004 D9 3.12563 0.00000 -0.00006 -0.00006 -0.00012 3.12551 D10 -0.00060 0.00000 -0.00001 0.00000 -0.00001 -0.00061 D11 -3.13145 0.00000 -0.00002 0.00011 0.00009 -3.13136 D12 -3.12450 0.00000 0.00007 0.00012 0.00019 -3.12431 D13 0.02784 0.00000 0.00005 0.00023 0.00029 0.02812 D14 -1.53633 0.00001 -0.00017 0.00068 0.00050 -1.53583 D15 2.60301 0.00000 -0.00019 0.00078 0.00058 2.60360 D16 0.56648 0.00000 -0.00020 0.00080 0.00059 0.56708 D17 1.58577 0.00000 -0.00026 0.00054 0.00028 1.58605 D18 -0.55807 0.00000 -0.00028 0.00064 0.00036 -0.55770 D19 -2.59460 0.00000 -0.00029 0.00066 0.00037 -2.59423 D20 0.00063 0.00000 -0.00001 -0.00008 -0.00009 0.00054 D21 3.13450 0.00000 -0.00001 -0.00001 -0.00002 3.13449 D22 -0.00097 0.00000 0.00000 0.00008 0.00008 -0.00089 D23 -3.13471 0.00000 0.00001 0.00000 0.00001 -3.13470 D24 0.00091 0.00000 0.00001 -0.00005 -0.00004 0.00087 D25 3.13129 0.00000 0.00002 -0.00016 -0.00014 3.13115 D26 -0.00778 -0.00001 0.00001 -0.00020 -0.00018 -0.00796 D27 -3.12105 0.00000 -0.00001 0.00014 0.00013 -3.12092 D28 0.01289 0.00000 0.00001 -0.00003 -0.00002 0.01288 D29 -3.14102 0.00000 0.00000 0.00004 0.00003 -3.14099 D30 0.94497 0.00000 -0.00012 0.00005 -0.00007 0.94490 D31 3.05569 -0.00001 -0.00012 -0.00007 -0.00020 3.05549 D32 -1.10858 0.00001 -0.00010 0.00017 0.00007 -1.10851 D33 3.07031 0.00000 -0.00010 -0.00010 -0.00020 3.07012 D34 -1.10215 -0.00001 -0.00011 -0.00022 -0.00032 -1.10247 D35 1.01677 0.00001 -0.00008 0.00003 -0.00006 1.01671 D36 -1.12739 0.00000 -0.00008 -0.00002 -0.00010 -1.12749 D37 0.98333 -0.00001 -0.00008 -0.00015 -0.00023 0.98310 D38 3.10225 0.00001 -0.00006 0.00010 0.00004 3.10229 D39 -1.06256 0.00001 0.00003 -0.00013 -0.00011 -1.06267 D40 1.07332 0.00000 0.00000 -0.00007 -0.00007 1.07325 D41 3.13707 0.00001 0.00003 -0.00014 -0.00012 3.13695 D42 3.11424 0.00001 0.00003 -0.00008 -0.00005 3.11419 D43 -1.03307 0.00000 0.00001 -0.00002 -0.00002 -1.03308 D44 1.03068 0.00001 0.00003 -0.00010 -0.00007 1.03061 D45 1.00174 -0.00001 0.00000 -0.00030 -0.00030 1.00144 D46 3.13762 -0.00002 -0.00002 -0.00024 -0.00027 3.13736 D47 -1.08182 -0.00001 0.00000 -0.00032 -0.00032 -1.08213 D48 -0.00783 -0.00001 -0.00003 -0.00016 -0.00020 -0.00802 D49 -3.13764 -0.00001 -0.00003 -0.00010 -0.00013 -3.13776 D50 2.07381 0.00000 -0.00004 -0.00016 -0.00020 2.07361 D51 -1.05600 0.00000 -0.00004 -0.00009 -0.00013 -1.05613 D52 -2.10401 0.00000 -0.00002 -0.00004 -0.00006 -2.10407 D53 1.04936 0.00000 -0.00001 0.00002 0.00001 1.04937 D54 1.01156 0.00000 -0.00003 -0.00018 -0.00021 1.01135 D55 3.10561 0.00000 -0.00004 -0.00015 -0.00019 3.10542 D56 -1.08921 0.00000 -0.00002 -0.00022 -0.00023 -1.08945 D57 -1.13788 0.00000 -0.00003 -0.00023 -0.00026 -1.13814 D58 0.95616 0.00000 -0.00004 -0.00020 -0.00024 0.95592 D59 3.04452 0.00000 -0.00001 -0.00027 -0.00029 3.04424 D60 3.08545 0.00000 -0.00004 -0.00023 -0.00028 3.08517 D61 -1.10369 0.00000 -0.00005 -0.00021 -0.00026 -1.10395 D62 0.98467 0.00000 -0.00002 -0.00028 -0.00030 0.98437 D63 2.35889 0.00000 0.00004 0.00056 0.00060 2.35949 D64 -0.81357 0.00000 0.00007 0.00019 0.00026 -0.81330 D65 -1.76547 0.00000 0.00003 0.00064 0.00067 -1.76480 D66 1.34526 0.00000 0.00006 0.00027 0.00033 1.34559 D67 0.29979 0.00001 0.00004 0.00067 0.00071 0.30050 D68 -2.87267 0.00000 0.00007 0.00031 0.00038 -2.87229 D69 -0.01195 0.00001 -0.00003 0.00024 0.00021 -0.01174 D70 -3.14023 0.00001 -0.00002 0.00017 0.00015 -3.14008 D71 3.10617 0.00000 -0.00002 0.00026 0.00024 3.10640 D72 -0.02212 0.00000 -0.00001 0.00019 0.00018 -0.02194 D73 2.88215 0.00001 -0.00011 0.00113 0.00102 2.88317 D74 -0.26123 0.00001 -0.00011 0.00113 0.00102 -0.26021 D75 -0.27344 0.00001 -0.00012 0.00120 0.00108 -0.27235 D76 2.86637 0.00001 -0.00012 0.00120 0.00108 2.86745 D77 3.13066 0.00000 -0.00001 0.00008 0.00007 3.13073 D78 -0.02835 0.00000 -0.00003 0.00017 0.00014 -0.02821 D79 -0.00918 0.00000 -0.00001 0.00009 0.00008 -0.00910 D80 3.11500 0.00000 -0.00003 0.00017 0.00015 3.11514 D81 -3.13370 0.00000 0.00001 -0.00007 -0.00006 -3.13376 D82 -0.00095 0.00000 0.00002 -0.00007 -0.00005 -0.00100 D83 0.00615 0.00000 0.00001 -0.00008 -0.00007 0.00608 D84 3.13891 0.00000 0.00002 -0.00008 -0.00006 3.13885 D85 0.00604 0.00000 0.00000 -0.00003 -0.00003 0.00600 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11837 0.00000 0.00002 -0.00012 -0.00010 -3.11847 D88 0.01429 0.00000 0.00001 -0.00009 -0.00007 0.01422 D89 3.13863 0.00000 0.00001 -0.00005 -0.00004 3.13860 D90 0.00024 0.00000 0.00001 -0.00003 -0.00002 0.00022 D91 0.00595 0.00000 0.00001 -0.00008 -0.00006 0.00589 D92 -3.13244 0.00000 0.00001 -0.00006 -0.00005 -3.13249 D93 3.14158 0.00000 -0.00001 0.00006 0.00005 -3.14156 D94 0.00362 0.00000 -0.00001 0.00004 0.00002 0.00365 D95 -0.00322 0.00000 -0.00001 0.00004 0.00003 -0.00318 D96 -3.14118 0.00000 -0.00001 0.00002 0.00001 -3.14116 D97 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D98 -3.13277 0.00000 -0.00001 0.00001 0.00000 -3.13277 D99 3.13790 0.00000 0.00000 0.00003 0.00004 3.13794 D100 0.00518 0.00000 -0.00001 0.00003 0.00002 0.00520 D101 -3.13035 0.00000 0.00000 0.00007 0.00007 -3.13028 D102 0.01215 0.00000 -0.00002 0.00013 0.00011 0.01226 D103 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D104 -3.14056 0.00000 -0.00003 0.00006 0.00004 -3.14052 D105 -0.00836 0.00000 -0.00002 -0.00005 -0.00007 -0.00843 D106 3.13103 0.00000 -0.00001 -0.00004 -0.00005 3.13098 D107 -3.13859 0.00000 -0.00001 0.00001 0.00000 -3.13859 D108 0.00080 0.00000 0.00000 0.00002 0.00002 0.00082 D109 3.14076 0.00000 0.00000 -0.00004 -0.00003 3.14072 D110 -0.00098 0.00000 0.00001 -0.00003 -0.00002 -0.00100 D111 -0.00175 0.00000 0.00003 -0.00009 -0.00007 -0.00182 D112 3.13970 0.00000 0.00003 -0.00009 -0.00006 3.13964 D113 -3.14084 0.00000 -0.00001 0.00003 0.00002 -3.14081 D114 0.00066 0.00000 0.00000 0.00002 0.00002 0.00068 D115 0.00090 0.00000 -0.00001 0.00003 0.00001 0.00092 D116 -3.14079 0.00000 -0.00001 0.00002 0.00001 -3.14077 D117 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 D118 -3.14104 0.00000 0.00001 -0.00001 0.00000 -3.14104 D119 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D120 0.00065 0.00000 0.00001 -0.00001 0.00000 0.00065 D121 3.13855 0.00000 0.00001 -0.00002 -0.00001 3.13854 D122 -0.00088 0.00000 0.00000 -0.00003 -0.00003 -0.00091 D123 -0.00357 0.00000 0.00000 0.00000 0.00000 -0.00356 D124 3.14019 0.00000 0.00000 -0.00001 -0.00002 3.14017 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004844 0.000006 NO RMS Displacement 0.000861 0.000004 NO Predicted change in Energy=-8.390470D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977687 7.979559 6.708990 2 9 0 -1.989333 10.825127 2.785495 3 9 0 2.389925 9.336584 -0.082069 4 8 0 1.104521 8.426600 4.471534 5 7 0 1.120224 11.247722 5.075602 6 7 0 2.166205 10.973270 5.903471 7 7 0 2.658293 12.734208 4.557653 8 7 0 -0.490604 7.368972 6.504958 9 7 0 3.757412 4.163271 12.007839 10 6 0 3.056281 11.889631 5.551603 11 6 0 1.436383 12.296808 4.285819 12 6 0 -0.095332 10.449257 5.110662 13 6 0 -0.041713 9.199511 4.173732 14 6 0 -1.346672 8.339502 4.380437 15 6 0 -1.372188 7.107362 3.451953 16 6 0 -1.471659 7.889715 5.817438 17 6 0 -2.190679 7.268493 8.071335 18 6 0 -0.870322 7.016140 7.790803 19 6 0 2.974033 4.648029 11.295776 20 6 0 0.117911 6.413917 8.703160 21 6 0 -0.125729 6.326105 10.085998 22 6 0 0.803404 5.746272 10.938292 23 6 0 2.010503 5.243889 10.420202 24 6 0 2.269129 5.332215 9.041747 25 6 0 1.330207 5.911455 8.197950 26 6 0 0.081223 9.646693 2.713677 27 6 0 1.194875 9.282155 1.948344 28 6 0 1.299808 9.705923 0.629658 29 6 0 0.332338 10.490962 0.016236 30 6 0 -0.783246 10.862210 0.766054 31 6 0 -0.885553 10.438555 2.083939 32 1 0 4.022596 11.954888 6.033145 33 1 0 0.757438 12.704763 3.550916 34 1 0 0.927002 7.980774 5.324439 35 1 0 -2.204590 8.973507 4.145200 36 1 0 -2.741351 7.062939 8.977136 37 1 0 -1.041520 6.727806 10.505356 38 1 0 0.605114 5.686987 12.002602 39 1 0 3.198999 4.945180 8.639926 40 1 0 1.528245 5.971008 7.134563 41 1 0 1.971085 8.669720 2.387095 42 1 0 0.450015 10.801020 -1.015532 43 1 0 -1.572019 11.473474 0.342764 44 1 0 -0.935729 11.089261 4.840605 45 1 0 -0.222934 10.125305 6.143659 46 1 0 -0.493537 6.482045 3.624699 47 1 0 -2.267857 6.510338 3.641495 48 1 0 -1.382278 7.413885 2.403603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.946505 0.000000 3 F 8.761920 5.442112 0.000000 4 O 4.676588 4.262346 4.818260 0.000000 5 N 5.490147 3.884909 5.645012 2.885112 0.000000 6 N 6.005896 5.197328 6.209305 3.108560 1.361899 7 N 7.681094 5.327810 5.756986 4.580078 2.200812 8 N 2.569052 5.293921 7.453715 2.792457 4.436500 9 N 9.381014 12.745863 13.221159 9.055920 10.256711 10 C 7.282649 5.851730 6.220959 4.119284 2.094503 11 C 6.632828 4.018998 5.361960 3.888847 1.350665 12 C 4.118498 3.022403 5.863360 2.437062 1.454769 13 C 4.066418 2.891895 4.903416 1.414189 2.521633 14 C 2.865646 3.022447 5.905107 2.454431 3.876412 15 C 3.734521 3.827116 5.622476 2.985636 5.098131 16 C 1.752443 4.251742 7.197878 2.955741 4.306319 17 C 1.726552 6.374190 9.577940 5.015788 5.980866 18 C 2.557242 6.388559 8.831522 4.111807 5.407484 19 C 8.219530 11.628260 12.319865 8.021406 9.256518 20 C 4.001334 7.675807 9.533324 4.788627 6.126131 21 C 4.719297 8.775623 10.898673 6.119461 7.132936 22 C 6.096820 10.003112 11.698536 7.006696 8.045959 23 C 6.792572 10.268284 11.277934 6.807136 8.087234 24 C 6.322916 9.351325 9.964616 5.640778 7.214119 25 C 5.005198 8.028586 9.022928 4.501452 6.186186 26 C 5.300829 2.383499 3.639020 2.371883 3.036693 27 C 6.463031 3.636037 2.356625 2.665826 3.694424 28 C 7.631223 4.088851 1.353263 4.053988 4.709120 29 C 7.877586 3.629135 2.361338 4.970668 5.175967 30 C 6.960153 2.352481 3.621583 4.819382 4.726946 31 C 5.640459 1.363800 4.078564 3.702562 3.691603 32 H 8.078612 6.925812 6.849596 4.837624 3.136995 33 H 6.800892 3.415208 5.216150 4.389838 2.139918 34 H 4.142895 4.800166 5.762698 0.978632 3.282104 35 H 2.856331 2.307299 6.253894 3.369839 4.134257 36 H 2.457750 7.283955 10.656859 6.078713 6.902618 37 H 4.441624 8.791055 11.431277 6.625587 7.388167 38 H 6.790779 10.866770 12.749289 8.029438 8.897777 39 H 7.147547 9.786058 9.798583 5.820878 7.533110 40 H 4.951648 7.406094 8.009330 3.647081 5.678866 41 H 6.606470 4.526524 2.591699 2.270446 3.820750 42 H 8.909434 4.516504 2.603685 6.014494 6.144155 43 H 7.396767 2.561531 4.521480 5.787404 5.449669 44 H 4.163016 2.324506 6.193914 3.374699 2.075397 45 H 3.537300 3.858392 6.797705 2.728321 2.050521 46 H 4.233957 4.669479 5.495715 2.655600 5.236508 47 H 3.474477 4.407688 6.599055 3.966605 5.998213 48 H 4.626194 3.485819 4.909669 3.389115 5.300981 6 7 8 9 10 6 N 0.000000 7 N 2.270305 0.000000 8 N 4.517896 6.518690 0.000000 9 N 9.282851 11.409395 7.655316 0.000000 10 C 1.325053 1.363688 5.824572 10.093126 0.000000 11 C 2.213863 1.326001 5.737720 11.452999 2.095727 12 C 2.453097 3.620673 3.404183 10.095955 3.493104 13 C 3.318602 4.464472 2.997831 10.058345 4.328145 14 C 4.647222 5.948495 2.487643 10.083146 5.775902 15 C 5.785794 7.009191 3.188490 10.401137 6.847625 16 C 4.769671 6.489428 1.306264 8.919116 6.047498 17 C 6.116163 8.107561 2.313847 7.779348 7.431996 18 C 5.333048 7.456588 1.386389 6.880274 6.647041 19 C 8.350940 10.530351 6.508393 1.164348 9.243543 20 C 5.729002 7.974012 2.472754 5.406688 6.967767 21 C 6.659026 8.909387 3.747606 4.842531 7.851035 22 C 7.384318 9.642843 4.895106 3.517952 8.475419 23 C 7.297322 9.533835 5.108879 2.596154 8.304384 24 C 6.456072 8.663028 4.266123 3.518397 7.469967 25 C 5.620098 7.846372 2.882001 4.843833 6.761736 26 C 4.035064 4.424283 4.459687 11.400163 4.683542 27 C 4.409806 4.568015 5.221479 11.574239 4.821540 28 C 5.492715 5.142484 6.571611 12.892782 5.663861 29 C 6.185081 5.573749 7.247591 13.984611 6.325854 30 C 5.924918 5.452045 6.724833 13.851754 6.220856 31 C 4.918127 4.893682 5.396641 12.626167 5.446868 32 H 2.103943 2.155398 6.451528 9.822250 1.081621 33 H 3.243025 2.151194 6.225322 12.388562 3.154659 34 H 3.290279 5.116685 1.943588 8.200755 4.456972 35 H 5.118048 6.161219 3.328774 10.977473 6.177257 36 H 6.987289 8.991734 3.357258 7.734802 8.285153 37 H 7.034970 9.227170 4.088739 5.644825 8.244761 38 H 8.220778 10.454958 5.852671 3.501246 9.278814 39 H 6.700202 8.810578 4.903675 3.502291 7.601546 40 H 5.190877 7.325187 2.535046 5.655609 6.314329 41 H 4.208244 4.658717 4.970780 10.773010 4.643230 42 H 7.130749 6.298737 8.319945 14.986887 7.148773 43 H 6.719076 6.103301 7.482582 14.761974 6.980427 44 H 3.281026 3.962689 4.099849 11.016539 4.133068 45 H 2.546511 4.198007 2.792769 9.261620 3.770494 46 H 5.695448 7.063567 3.013725 9.681132 6.749530 47 H 6.685447 7.990173 3.477829 10.573944 7.805879 48 H 6.124543 7.019401 4.197405 11.367684 7.045780 11 12 13 14 15 11 C 0.000000 12 C 2.537708 0.000000 13 C 3.433741 1.562875 0.000000 14 C 4.838865 2.559325 1.576471 0.000000 15 C 5.959342 3.943341 2.582290 1.543018 0.000000 16 C 5.497730 2.990830 2.542063 1.510928 2.493490 17 C 7.264273 4.824243 4.851618 3.934735 4.694101 18 C 6.744721 4.423806 4.305451 3.689010 4.368732 19 C 10.488455 9.018364 8.974086 8.950831 9.298576 20 C 7.473933 5.406985 5.319843 4.953667 5.502403 21 C 8.469449 6.461832 6.574071 6.172349 6.795188 22 C 9.357648 7.542351 7.641881 7.372457 7.913978 23 C 9.365038 7.727976 7.673130 7.571803 7.966908 24 C 8.474542 6.872279 6.632762 6.621601 6.903342 25 C 7.489244 5.670552 5.374738 5.256853 5.590852 26 C 3.366184 2.533933 1.531941 2.554549 3.017559 27 C 3.822336 3.609296 2.547220 3.641858 3.685156 28 C 4.483174 4.751669 3.823165 4.789499 4.675193 29 C 4.765431 5.112515 4.369500 5.147242 5.114520 30 C 4.401542 4.418074 3.863510 4.443565 4.654008 31 C 3.700374 3.128196 2.571873 3.145243 3.633885 32 H 3.139833 4.480539 5.250535 6.680681 7.698361 33 H 1.080498 2.871817 3.648744 4.916389 5.989658 34 H 4.468372 2.680350 1.935938 2.487854 3.091170 35 H 4.931610 2.749349 2.174840 1.092393 2.157773 36 H 8.176508 5.780846 5.909795 4.970350 5.692471 37 H 8.708411 6.621721 6.870109 6.340766 7.071344 38 H 10.194580 8.406466 8.605081 8.303174 8.890489 39 H 8.724190 7.321420 6.967671 7.094209 7.244712 40 H 6.938265 5.175606 4.653442 4.632507 4.823425 41 H 4.128781 3.854173 2.743011 3.884581 3.840881 42 H 5.595947 6.160470 5.452989 6.197067 6.076344 43 H 5.027529 5.095338 4.710526 5.116186 5.363760 44 H 2.718983 1.090322 2.194343 2.818121 4.239620 45 H 3.304592 1.090097 2.184159 2.749697 4.204052 46 H 6.162235 4.255046 2.808951 2.179248 1.092195 47 H 6.900708 4.732166 3.531380 2.177259 1.092971 48 H 5.943949 4.265897 2.849374 2.183096 1.092289 16 17 18 19 20 16 C 0.000000 17 C 2.446009 0.000000 18 C 2.240292 1.373216 0.000000 19 C 7.764334 6.628582 5.715929 0.000000 20 C 3.610000 2.541474 1.473659 4.242340 0.000000 21 C 4.740992 3.034960 2.509678 3.726664 1.406880 22 C 5.999450 4.416008 3.784258 2.458773 2.431350 23 C 6.349116 5.221698 4.284129 1.431806 2.810534 24 C 5.561516 4.957899 3.775793 2.458790 2.431555 25 C 4.175021 3.775477 2.495681 3.727590 1.406189 26 C 3.889955 6.286643 5.796763 10.344439 6.806327 27 C 4.900937 7.280648 6.598045 10.583715 7.417155 28 C 6.155705 8.573397 7.951503 11.922726 8.798615 29 C 6.608694 9.035184 8.600272 12.974839 9.598486 30 C 5.901366 8.262131 8.009179 12.790944 9.143142 31 C 4.558412 6.899388 6.654431 11.544892 7.811449 32 H 6.838055 8.044955 7.170861 9.065592 7.285459 33 H 5.769808 7.660197 7.279195 11.393292 8.156553 34 H 2.450492 4.215770 3.200601 7.138234 3.811224 35 H 2.123246 4.280397 4.347641 9.831512 5.720184 36 H 3.504192 1.079799 2.215925 6.623707 2.944770 37 H 4.848878 2.745426 2.735185 4.590741 2.165806 38 H 6.886308 5.076660 4.656480 2.681569 3.413519 39 H 6.200949 5.896585 4.644272 2.681874 3.413838 40 H 3.796798 4.048630 2.697421 4.599594 2.155391 41 H 4.922210 7.182918 6.325187 9.825706 6.958131 42 H 7.671898 10.100652 9.675751 13.992793 10.668174 43 H 6.544116 8.820171 8.708243 13.682900 9.917217 44 H 3.387996 5.158564 5.029738 9.921942 6.155350 45 H 2.581395 3.968543 3.577584 8.171013 4.521241 46 H 2.783228 4.824040 4.217066 8.615862 5.115591 47 H 2.696542 4.494913 4.407459 9.462220 5.596573 48 H 3.447996 5.726940 5.426069 10.280960 6.552474 21 22 23 24 25 21 C 0.000000 22 C 1.387767 0.000000 23 C 2.417927 1.406377 0.000000 24 C 2.795285 2.432422 1.405285 0.000000 25 C 2.420001 2.795403 2.418026 1.388915 0.000000 26 C 8.088278 9.131217 9.082804 7.965307 6.751979 27 C 8.758061 9.668241 9.420468 8.189775 7.101938 28 C 10.142864 11.054103 10.782838 9.530590 8.466284 29 C 10.906694 11.917436 11.772447 10.574672 9.429108 30 C 10.386045 11.496291 11.514041 10.410809 9.176587 31 C 9.028982 10.162168 10.240360 9.189005 7.923721 32 H 8.081919 8.542282 8.266335 7.482388 6.961209 33 H 9.174669 10.148696 10.218703 9.316056 8.250577 34 H 5.149623 6.043477 5.884838 4.757578 3.563948 35 H 6.828139 8.099948 8.429276 7.566329 6.188355 36 H 2.934958 4.259699 5.288809 5.301367 4.302398 37 H 1.084389 2.134148 3.394718 3.879461 3.408172 38 H 2.148482 1.084246 2.162278 3.414890 3.879629 39 H 3.879677 3.415130 2.161280 1.084396 2.149747 40 H 3.401866 3.878692 3.399514 2.143436 1.083309 41 H 8.316385 9.112244 8.733194 7.450648 6.464116 42 H 11.983335 12.983423 12.809873 11.591629 10.467609 43 H 11.113855 12.276346 12.377275 11.319972 10.053006 44 H 7.131473 8.291797 8.601195 7.814364 6.573881 45 H 5.475893 6.574025 6.863329 6.130497 4.938511 46 H 6.473637 7.464051 7.347251 6.188606 4.956434 47 H 6.793693 7.953595 8.115363 7.150869 5.836609 48 H 7.860113 8.966552 8.971382 7.856913 6.571859 26 27 28 29 30 26 C 0.000000 27 C 1.399587 0.000000 28 C 2.414869 1.389073 0.000000 29 C 2.837611 2.436847 1.388730 0.000000 30 C 2.453166 2.794163 2.386361 1.394482 0.000000 31 C 1.399382 2.384077 2.725341 2.400292 1.388082 32 H 5.646330 5.641375 6.455160 7.208625 7.213342 33 H 3.241916 3.804449 4.221487 4.192324 3.677521 34 H 3.210406 3.628136 5.015585 5.901838 5.657429 35 H 2.779816 4.059286 5.017596 5.078092 4.123839 36 H 7.339865 8.355998 9.643480 10.074553 9.256916 37 H 8.395875 9.205901 10.577354 11.228110 10.583667 38 H 10.111274 10.693978 12.082148 12.916097 12.448714 39 H 8.182003 8.222113 9.509785 10.646195 10.623906 40 H 5.928640 6.162118 7.504370 8.516499 8.356121 41 H 2.152374 1.081704 2.147770 3.409309 3.875711 42 H 3.921158 3.412671 2.151287 1.083757 2.167655 43 H 3.419293 3.877559 3.384366 2.167608 1.083965 44 H 2.763877 4.021229 4.964204 5.023992 4.083720 45 H 3.476544 4.507966 5.735751 6.163388 5.456704 46 H 3.342949 3.674441 4.751816 5.456601 5.238476 47 H 4.026878 4.747656 5.657840 5.979037 5.423193 48 H 2.687641 3.215495 3.948912 4.255330 3.864111 31 32 33 34 35 31 C 0.000000 32 H 6.479615 0.000000 33 H 3.160243 4.169536 0.000000 34 H 4.452739 5.087096 5.048783 0.000000 35 H 2.852196 7.157570 4.800942 3.490414 0.000000 36 H 7.896513 8.851510 8.574121 5.257511 5.223598 37 H 9.204034 8.542151 9.344758 5.682157 6.844522 38 H 11.098619 9.305922 10.986509 7.068446 8.968523 39 H 9.478486 7.523937 9.595331 5.036790 8.101157 40 H 7.161997 6.575845 7.666820 2.770776 5.646711 41 H 3.373583 5.319277 4.371383 3.192608 4.540868 42 H 3.394384 7.986150 4.956934 6.955324 6.084397 43 H 2.138687 7.994492 4.151467 6.577320 4.594399 44 H 2.832869 5.172663 2.672070 3.656030 2.563203 45 H 4.125350 4.624296 3.786429 2.567584 3.040960 46 H 4.263987 7.493202 6.347645 2.674553 3.066921 47 H 4.446080 8.656380 6.894310 3.898923 2.514940 48 H 3.081810 7.937691 5.821349 3.766354 2.478262 36 37 38 39 40 36 H 0.000000 37 H 2.310237 0.000000 38 H 4.716516 2.456920 0.000000 39 H 6.315566 4.963828 4.311161 0.000000 40 H 4.776698 4.305657 4.962927 2.471813 0.000000 41 H 8.259385 8.874288 10.159751 7.380912 5.478832 42 H 11.136044 12.310427 13.987466 11.622205 9.534970 43 H 9.765886 11.228582 13.197543 11.585514 9.274551 44 H 6.048341 7.150027 9.102360 8.323493 6.126167 45 H 4.873305 5.589050 7.396725 6.691388 4.615918 46 H 5.834267 6.906817 8.486955 6.414770 4.082635 47 H 5.385037 6.975943 8.879188 7.571033 5.186790 48 H 6.721724 8.137888 9.953526 8.122458 5.738904 41 42 43 44 45 41 H 0.000000 42 H 4.293480 0.000000 43 H 4.959225 2.527011 0.000000 44 H 4.508155 6.024758 4.558844 0.000000 45 H 4.587398 7.222428 6.106388 1.770660 0.000000 46 H 3.520220 6.409024 6.070303 4.785436 4.437536 47 H 4.919866 6.890913 5.999877 4.917211 4.848765 48 H 3.580843 5.149803 4.556679 4.432469 4.762762 46 47 48 46 H 0.000000 47 H 1.774624 0.000000 48 H 1.774616 1.770035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268340 0.0712196 0.0648169 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0252025369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= 0.000203 -0.000341 0.000363 Rot= 1.000000 0.000012 0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3698. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1110 313. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3698. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3068 2496. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445349 A.U. after 6 cycles NFock= 6 Conv=0.98D-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 -0.000008734 0.000009471 0.000004184 2 9 0.000003142 -0.000000463 0.000011566 3 9 -0.000005720 0.000000238 -0.000001898 4 8 -0.000003274 0.000000124 -0.000011948 5 7 -0.000003667 -0.000008787 0.000013010 6 7 0.000005758 -0.000005153 0.000006392 7 7 -0.000007333 -0.000007436 0.000007525 8 7 -0.000027624 0.000016662 -0.000019552 9 7 -0.000021916 0.000010063 -0.000018992 10 6 -0.000009608 0.000002151 -0.000022584 11 6 0.000011108 -0.000005561 0.000009274 12 6 0.000016755 -0.000006366 -0.000014558 13 6 -0.000008750 -0.000000453 0.000002048 14 6 0.000029094 0.000021170 0.000009300 15 6 -0.000012772 0.000007130 0.000005677 16 6 0.000032402 -0.000027798 0.000008223 17 6 -0.000001707 0.000002268 -0.000003842 18 6 0.000005501 -0.000004911 0.000010708 19 6 0.000031064 -0.000023007 0.000020833 20 6 0.000003057 0.000002145 -0.000003391 21 6 0.000012537 -0.000012098 -0.000003896 22 6 -0.000004394 0.000006898 -0.000025679 23 6 0.000000590 -0.000000586 -0.000002320 24 6 -0.000022106 0.000007676 0.000005239 25 6 -0.000001548 0.000000536 0.000005686 26 6 -0.000000097 0.000003082 -0.000002635 27 6 0.000008445 -0.000007789 -0.000004672 28 6 -0.000012844 0.000002065 0.000004077 29 6 0.000011255 0.000000817 -0.000006577 30 6 0.000006273 -0.000005283 0.000007372 31 6 -0.000005498 0.000001441 -0.000002331 32 1 0.000005431 -0.000000591 -0.000000373 33 1 0.000004855 0.000007515 -0.000008727 34 1 0.000002043 -0.000008596 0.000025889 35 1 -0.000009897 0.000012788 -0.000005548 36 1 -0.000000143 0.000002659 0.000007384 37 1 -0.000005944 0.000002144 0.000005436 38 1 0.000001654 -0.000002549 0.000007620 39 1 0.000006059 -0.000005454 -0.000003002 40 1 0.000001645 0.000000432 -0.000005374 41 1 -0.000004034 0.000005786 -0.000000685 42 1 -0.000001876 0.000001642 -0.000000836 43 1 -0.000007429 0.000005341 0.000000645 44 1 -0.000011760 0.000011273 -0.000008689 45 1 0.000002532 -0.000005180 0.000006003 46 1 0.000004546 0.000000626 0.000004078 47 1 -0.000007600 -0.000007007 0.000001375 48 1 0.000000529 0.000000926 -0.000011435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032402 RMS 0.000010288 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 0.000035454 RMS 0.000006664 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -8.72D-08 DEPred=-8.39D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.18D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00182 0.00231 0.00340 0.00435 0.00756 Eigenvalues --- 0.00904 0.01002 0.01214 0.01501 0.01570 Eigenvalues --- 0.01738 0.01809 0.01948 0.02006 0.02024 Eigenvalues --- 0.02083 0.02092 0.02114 0.02128 0.02129 Eigenvalues --- 0.02133 0.02153 0.02161 0.02166 0.02168 Eigenvalues --- 0.02188 0.02195 0.02214 0.02225 0.02236 Eigenvalues --- 0.02290 0.02405 0.02438 0.02521 0.02937 Eigenvalues --- 0.04346 0.04400 0.04621 0.05055 0.05371 Eigenvalues --- 0.05522 0.05606 0.05943 0.06509 0.06601 Eigenvalues --- 0.07209 0.08257 0.08367 0.09727 0.12741 Eigenvalues --- 0.15666 0.15886 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16004 Eigenvalues --- 0.16019 0.16070 0.16368 0.17304 0.18015 Eigenvalues --- 0.18278 0.19064 0.20654 0.21854 0.22078 Eigenvalues --- 0.22128 0.22830 0.23032 0.23349 0.23644 Eigenvalues --- 0.23984 0.24235 0.24324 0.24736 0.24961 Eigenvalues --- 0.25004 0.25030 0.25099 0.25399 0.25777 Eigenvalues --- 0.26618 0.28198 0.28556 0.28946 0.29858 Eigenvalues --- 0.30775 0.32120 0.32878 0.34344 0.34464 Eigenvalues --- 0.34514 0.34784 0.34846 0.34974 0.35214 Eigenvalues --- 0.35344 0.35386 0.35420 0.35468 0.35535 Eigenvalues --- 0.35579 0.35711 0.35830 0.35915 0.35989 Eigenvalues --- 0.38101 0.38738 0.40788 0.41166 0.41868 Eigenvalues --- 0.42413 0.42605 0.44794 0.45064 0.45700 Eigenvalues --- 0.45982 0.46088 0.46292 0.46387 0.47232 Eigenvalues --- 0.47362 0.47779 0.48573 0.49804 0.50929 Eigenvalues --- 0.51237 0.52478 0.52832 0.54423 0.58539 Eigenvalues --- 0.62344 0.64681 1.26516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.97736387D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04194 0.05682 -0.05801 -0.04690 0.00615 Iteration 1 RMS(Cart)= 0.00085832 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31164 0.00001 0.00001 0.00006 0.00007 3.31171 R2 3.26271 0.00000 -0.00001 -0.00001 -0.00002 3.26269 R3 2.57721 0.00000 -0.00001 0.00000 0.00000 2.57720 R4 2.55730 0.00000 0.00002 0.00000 0.00001 2.55731 R5 2.67243 0.00001 0.00002 -0.00001 0.00001 2.67244 R6 1.84935 0.00003 -0.00001 0.00001 0.00000 1.84935 R7 2.57362 0.00000 0.00000 0.00001 0.00001 2.57363 R8 2.55239 0.00000 -0.00001 0.00001 0.00000 2.55238 R9 2.74911 -0.00001 0.00001 -0.00002 -0.00001 2.74910 R10 2.50399 0.00000 0.00000 -0.00001 -0.00001 2.50398 R11 2.57700 -0.00001 0.00001 0.00000 0.00000 2.57700 R12 2.50578 -0.00002 0.00001 -0.00003 -0.00002 2.50576 R13 2.46848 -0.00004 0.00000 -0.00006 -0.00006 2.46842 R14 2.61990 0.00000 0.00000 0.00001 0.00002 2.61991 R15 2.20030 -0.00003 0.00000 -0.00002 -0.00001 2.20029 R16 2.04397 0.00000 0.00000 0.00001 0.00001 2.04397 R17 2.04185 0.00001 0.00000 0.00002 0.00002 2.04186 R18 2.95340 -0.00002 0.00001 -0.00004 -0.00003 2.95337 R19 2.06041 0.00002 -0.00001 0.00004 0.00003 2.06044 R20 2.05998 0.00001 0.00000 0.00002 0.00001 2.06000 R21 2.97910 -0.00002 0.00000 -0.00006 -0.00005 2.97904 R22 2.89495 0.00000 -0.00001 -0.00002 -0.00003 2.89492 R23 2.91588 0.00001 -0.00001 -0.00001 -0.00001 2.91587 R24 2.85524 0.00000 0.00000 0.00000 0.00001 2.85525 R25 2.06432 0.00002 0.00000 0.00003 0.00003 2.06435 R26 2.06395 0.00001 0.00000 0.00001 0.00001 2.06396 R27 2.06542 0.00001 0.00000 0.00003 0.00003 2.06544 R28 2.06413 0.00001 -0.00001 0.00003 0.00002 2.06415 R29 2.59500 0.00000 0.00000 0.00001 0.00001 2.59502 R30 2.04052 0.00001 0.00000 0.00001 0.00001 2.04053 R31 2.78481 -0.00001 0.00000 -0.00001 -0.00001 2.78480 R32 2.70572 0.00001 0.00000 0.00002 0.00002 2.70574 R33 2.65862 -0.00001 0.00000 -0.00001 -0.00001 2.65861 R34 2.65731 -0.00001 0.00000 -0.00001 -0.00001 2.65730 R35 2.62250 -0.00001 0.00001 -0.00002 -0.00001 2.62249 R36 2.04920 0.00001 0.00000 0.00002 0.00001 2.04921 R37 2.65767 0.00000 0.00000 -0.00001 -0.00001 2.65765 R38 2.04893 0.00001 0.00000 0.00002 0.00001 2.04894 R39 2.65560 -0.00001 0.00000 -0.00001 -0.00001 2.65559 R40 2.62467 0.00000 0.00001 0.00000 0.00000 2.62467 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 2.64484 0.00000 0.00000 0.00001 0.00001 2.64485 R44 2.64445 -0.00001 0.00000 -0.00002 -0.00002 2.64443 R45 2.62497 0.00000 -0.00001 -0.00001 -0.00001 2.62496 R46 2.04412 -0.00001 0.00000 -0.00001 -0.00001 2.04412 R47 2.62432 0.00000 0.00000 0.00000 0.00000 2.62432 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04800 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62310 0.00000 0.00001 0.00000 0.00001 2.62310 R51 2.04840 0.00001 0.00000 0.00002 0.00001 2.04841 A1 1.55938 0.00000 0.00000 0.00000 -0.00001 1.55937 A2 1.86031 0.00001 0.00002 -0.00001 0.00001 1.86032 A3 1.90943 0.00000 0.00000 0.00000 0.00001 1.90944 A4 2.11354 0.00001 -0.00001 0.00003 0.00003 2.11356 A5 2.26009 -0.00001 0.00000 -0.00004 -0.00004 2.26005 A6 1.78761 -0.00001 0.00000 -0.00003 -0.00003 1.78758 A7 1.78653 0.00000 -0.00001 -0.00002 -0.00002 1.78650 A8 1.96482 0.00001 0.00000 0.00003 0.00003 1.96485 A9 2.01066 0.00001 0.00000 0.00003 0.00003 2.01070 A10 2.12189 0.00000 0.00000 0.00001 0.00001 2.12190 A11 2.15060 -0.00001 -0.00001 -0.00004 -0.00004 2.15056 A12 1.93055 0.00000 0.00000 0.00001 0.00001 1.93056 A13 2.14585 0.00001 -0.00001 0.00001 0.00000 2.14585 A14 2.20673 -0.00001 0.00001 -0.00002 -0.00001 2.20671 A15 1.97771 0.00001 0.00001 0.00006 0.00007 1.97778 A16 1.89219 0.00000 -0.00003 -0.00004 -0.00007 1.89213 A17 1.85850 0.00000 0.00001 0.00002 0.00002 1.85852 A18 1.92553 0.00000 -0.00001 -0.00007 -0.00008 1.92545 A19 1.91184 0.00000 0.00002 0.00000 0.00002 1.91186 A20 1.89539 0.00000 0.00001 0.00003 0.00004 1.89543 A21 1.91623 0.00000 0.00001 0.00008 0.00008 1.91631 A22 1.92321 0.00000 0.00001 -0.00002 -0.00001 1.92320 A23 1.87046 0.00001 -0.00001 0.00005 0.00004 1.87050 A24 1.90628 0.00000 -0.00001 -0.00007 -0.00008 1.90620 A25 1.91845 0.00000 -0.00001 -0.00002 -0.00003 1.91842 A26 1.92905 -0.00001 0.00001 -0.00001 0.00000 1.92904 A27 1.95025 0.00000 0.00001 -0.00002 0.00000 1.95024 A28 1.93433 0.00000 0.00001 0.00002 0.00003 1.93435 A29 1.88099 0.00000 -0.00002 -0.00002 -0.00004 1.88096 A30 1.91050 -0.00001 0.00001 -0.00001 0.00000 1.91050 A31 1.89746 0.00000 0.00000 0.00000 0.00000 1.89746 A32 1.88874 0.00000 -0.00002 0.00003 0.00001 1.88875 A33 1.92699 -0.00001 0.00002 -0.00006 -0.00004 1.92694 A34 1.92345 0.00001 -0.00001 0.00005 0.00004 1.92348 A35 1.93221 0.00001 -0.00001 0.00002 0.00001 1.93222 A36 1.89556 0.00000 0.00000 -0.00001 -0.00001 1.89556 A37 1.89642 0.00000 0.00001 -0.00001 0.00000 1.89642 A38 1.88826 0.00000 0.00000 0.00001 0.00000 1.88827 A39 1.98025 0.00000 0.00000 -0.00002 -0.00001 1.98023 A40 2.14086 0.00000 -0.00004 -0.00008 -0.00012 2.14074 A41 2.16171 -0.00001 0.00004 0.00009 0.00013 2.16184 A42 1.93132 0.00000 0.00001 0.00000 0.00001 1.93134 A43 2.10348 0.00000 -0.00001 -0.00001 -0.00002 2.10346 A44 2.24815 0.00000 0.00000 0.00001 0.00001 2.24816 A45 1.98893 0.00000 -0.00001 -0.00001 -0.00002 1.98890 A46 2.08811 -0.00001 0.00001 -0.00002 -0.00001 2.08809 A47 2.20608 0.00001 0.00000 0.00003 0.00004 2.20612 A48 2.11520 0.00000 0.00000 0.00002 0.00003 2.11522 A49 2.09639 0.00000 0.00000 0.00000 0.00001 2.09639 A50 2.07160 0.00000 -0.00001 -0.00003 -0.00003 2.07157 A51 2.11039 0.00000 0.00000 0.00001 0.00001 2.11040 A52 2.09815 0.00000 0.00000 0.00003 0.00003 2.09817 A53 2.07452 0.00000 -0.00001 -0.00004 -0.00004 2.07448 A54 2.09169 0.00001 0.00000 0.00002 0.00002 2.09171 A55 2.09816 0.00000 0.00000 0.00000 0.00000 2.09816 A56 2.09330 -0.00001 0.00000 -0.00002 -0.00002 2.09328 A57 2.09553 0.00000 0.00000 0.00001 0.00001 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0.00065 0.00000 0.00000 -0.00001 -0.00001 0.00064 D121 3.13854 0.00000 0.00001 -0.00009 -0.00007 3.13847 D122 -0.00091 0.00000 -0.00001 0.00001 0.00000 -0.00091 D123 -0.00356 0.00000 0.00001 -0.00008 -0.00006 -0.00363 D124 3.14017 0.00000 -0.00001 0.00002 0.00001 3.14018 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.005038 0.000006 NO RMS Displacement 0.000858 0.000004 NO Predicted change in Energy=-3.634582D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977565 7.979891 6.709074 2 9 0 -1.989083 10.825199 2.785795 3 9 0 2.389558 9.336234 -0.082482 4 8 0 1.104624 8.426334 4.471415 5 7 0 1.120518 11.247704 5.075341 6 7 0 2.166856 10.972936 5.902664 7 7 0 2.658284 12.734506 4.557394 8 7 0 -0.490524 7.369111 6.505159 9 7 0 3.757208 4.163122 12.008097 10 6 0 3.056737 11.889469 5.550771 11 6 0 1.436303 12.297134 4.285870 12 6 0 -0.095003 10.449202 5.110528 13 6 0 -0.041517 9.199416 4.173676 14 6 0 -1.346564 8.339632 4.380548 15 6 0 -1.372395 7.107503 3.452068 16 6 0 -1.471480 7.889860 5.817564 17 6 0 -2.190707 7.268689 8.071419 18 6 0 -0.870335 7.016264 7.790982 19 6 0 2.973879 4.647922 11.296019 20 6 0 0.117820 6.413953 8.703354 21 6 0 -0.126529 6.324645 10.085968 22 6 0 0.802583 5.744784 10.938258 23 6 0 2.010378 5.243825 10.420426 24 6 0 2.269685 5.333607 9.042201 25 6 0 1.330785 5.912876 8.198397 26 6 0 0.081309 9.646546 2.713615 27 6 0 1.194823 9.281909 1.948115 28 6 0 1.299577 9.705667 0.629418 29 6 0 0.332100 10.490804 0.016134 30 6 0 -0.783342 10.862132 0.766125 31 6 0 -0.885489 10.438481 2.084029 32 1 0 4.023252 11.954605 6.031933 33 1 0 0.757029 12.705372 3.551414 34 1 0 0.927276 7.980887 5.324555 35 1 0 -2.204398 8.973808 4.145392 36 1 0 -2.741433 7.063296 8.977229 37 1 0 -1.042911 6.725140 10.505205 38 1 0 0.603718 5.684341 12.002402 39 1 0 3.200090 4.947670 8.640550 40 1 0 1.529400 5.973554 7.135176 41 1 0 1.971062 8.669427 2.386741 42 1 0 0.449643 10.800858 -1.015653 43 1 0 -1.572135 11.473470 0.342962 44 1 0 -0.935398 11.089211 4.840403 45 1 0 -0.222575 10.125338 6.143565 46 1 0 -0.493790 6.482085 3.624714 47 1 0 -2.268115 6.510567 3.641724 48 1 0 -1.382572 7.414024 2.403706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.946209 0.000000 3 F 8.761901 5.442106 0.000000 4 O 4.676612 4.262264 4.818398 0.000000 5 N 5.490170 3.884605 5.645115 2.885327 0.000000 6 N 6.006137 5.196973 6.208894 3.108375 1.361904 7 N 7.681072 5.327479 5.757510 4.580567 2.200811 8 N 2.569048 5.293759 7.453956 2.792549 4.436589 9 N 9.381074 12.745744 13.221712 9.056089 10.257024 10 C 7.282806 5.851330 6.220746 4.119352 2.094478 11 C 6.632702 4.018718 5.362661 3.889413 1.350662 12 C 4.118496 3.022135 5.863369 2.437123 1.454763 13 C 4.066431 2.891781 4.903441 1.414194 2.521669 14 C 2.865590 3.022269 5.905122 2.454404 3.876353 15 C 3.734397 3.826942 5.622506 2.985634 5.098127 16 C 1.752480 4.251558 7.197927 2.955712 4.306329 17 C 1.726540 6.373950 9.578083 5.015912 5.981075 18 C 2.557249 6.388386 8.831795 4.111969 5.407707 19 C 8.219597 11.628140 12.320389 8.021578 9.256830 20 C 4.001341 7.675652 9.533700 4.788816 6.126421 21 C 4.719286 8.775911 10.899438 6.120134 7.134285 22 C 6.096821 10.003333 11.699304 7.007281 8.047174 23 C 6.792626 10.268155 11.278416 6.807310 8.087543 24 C 6.322969 9.350791 9.964700 5.640426 7.213398 25 C 5.005249 8.027995 9.022934 4.501001 6.185312 26 C 5.300768 2.383475 3.639020 2.371910 3.036678 27 C 6.463033 3.636029 2.356622 2.665931 3.694512 28 C 7.631150 4.088838 1.353270 4.054090 4.709159 29 C 7.877437 3.629150 2.361332 4.970751 5.175914 30 C 6.959926 2.352497 3.621572 4.819409 4.726806 31 C 5.640255 1.363798 4.078560 3.702554 3.691457 32 H 8.078881 6.925399 6.849153 4.837593 3.136980 33 H 6.800601 3.415019 5.217418 4.390603 2.139924 34 H 4.143028 4.800058 5.762923 0.978633 3.282003 35 H 2.856243 2.307057 6.253855 3.369814 4.134063 36 H 2.457730 7.283667 10.657002 6.078847 6.902801 37 H 4.441610 8.791758 11.432357 6.626657 7.390361 38 H 6.790763 10.867239 12.750293 8.030267 8.899565 39 H 7.147614 9.785245 9.798355 5.820117 7.531651 40 H 4.951735 7.405085 8.008875 3.645844 5.676862 41 H 6.606583 4.526516 2.591686 2.270611 3.820931 42 H 8.909266 4.516523 2.603690 6.014590 6.144100 43 H 7.396465 2.561549 4.521481 5.787418 5.449473 44 H 4.162961 2.324085 6.193792 3.374723 2.075357 45 H 3.537331 3.858105 6.797763 2.728398 2.050538 46 H 4.233891 4.669296 5.495741 2.655547 5.236548 47 H 3.474316 4.407552 6.599092 3.966601 5.998213 48 H 4.626056 3.485680 4.909683 3.389150 5.300963 6 7 8 9 10 6 N 0.000000 7 N 2.270326 0.000000 8 N 4.517989 6.518914 0.000000 9 N 9.283270 11.410050 7.655320 0.000000 10 C 1.325047 1.363690 5.824736 10.093768 0.000000 11 C 2.213872 1.325992 5.737885 11.453451 2.095703 12 C 2.453116 3.620657 3.404173 10.096078 3.493086 13 C 3.318386 4.464642 2.997905 10.058465 4.328043 14 C 4.647068 5.948528 2.487707 10.083215 5.775796 15 C 5.785611 7.009371 3.188652 10.401339 6.847552 16 C 4.769705 6.489497 1.306232 8.919107 6.047545 17 C 6.116641 8.107788 2.313844 7.779439 7.432425 18 C 5.333435 7.456912 1.386398 6.880308 6.647448 19 C 8.351369 10.530978 6.508402 1.164342 9.244173 20 C 5.729462 7.974479 2.472746 5.406729 6.968306 21 C 6.660800 8.911039 3.747745 4.842538 7.852927 22 C 7.385934 9.644442 4.895195 3.517957 8.477227 23 C 7.297765 9.534423 5.108881 2.596158 8.304998 24 C 6.455176 8.662436 4.265983 3.518423 7.469194 25 C 5.619040 7.845622 2.881813 4.843860 6.760806 26 C 4.034706 4.424456 4.459766 11.400333 4.683304 27 C 4.409408 4.568422 5.221670 11.574586 4.821330 28 C 5.492292 5.142854 6.571780 12.893180 5.663596 29 C 6.184660 5.573901 7.247698 13.984925 6.325514 30 C 5.924523 5.451999 6.724838 13.851905 6.220488 31 C 4.917766 4.893628 5.396612 12.626239 5.446542 32 H 2.103947 2.155377 6.451734 9.823061 1.081624 33 H 3.243042 2.151189 6.225486 12.388971 3.154645 34 H 3.289852 5.116817 1.943773 8.200829 4.456769 35 H 5.117849 6.161028 3.328801 10.977503 6.177031 36 H 6.987813 8.991913 3.357267 7.734953 8.285610 37 H 7.037738 9.229723 4.089034 5.644800 8.247656 38 H 8.223104 10.457256 5.852820 3.501234 9.281404 39 H 6.698315 8.809116 4.903459 3.502323 7.599727 40 H 5.188377 7.323237 2.534678 5.655631 6.311984 41 H 4.207874 4.659278 4.971076 10.773467 4.643108 42 H 7.130326 6.298884 8.320061 14.987248 7.148422 43 H 6.718695 6.103121 7.482534 14.762061 6.980027 44 H 3.281142 3.962529 4.099813 11.016674 4.133059 45 H 2.546730 4.197981 2.792728 9.261719 3.770604 46 H 5.695246 7.063867 3.013932 9.681409 6.749499 47 H 6.685324 7.990323 3.477958 10.574083 7.805837 48 H 6.124296 7.019574 4.197581 11.367939 7.045644 11 12 13 14 15 11 C 0.000000 12 C 2.537679 0.000000 13 C 3.434007 1.562856 0.000000 14 C 4.838919 2.559211 1.576442 0.000000 15 C 5.959554 3.943244 2.582257 1.543012 0.000000 16 C 5.497759 2.990789 2.542065 1.510931 2.493486 17 C 7.264354 4.824366 4.851713 3.934720 4.694041 18 C 6.744923 4.423916 4.305577 3.689059 4.368818 19 C 10.488888 9.018491 8.974211 8.950904 9.298774 20 C 7.474248 5.407118 5.319979 4.953717 5.502523 21 C 8.470785 6.462814 6.574704 6.172558 6.795122 22 C 9.358908 7.543185 7.642418 7.372627 7.913948 23 C 9.365442 7.728104 7.673256 7.571869 7.967086 24 C 8.473955 6.871616 6.632395 6.621514 6.903698 25 C 7.488508 5.669750 5.374285 5.256740 5.591239 26 C 3.366544 2.533878 1.531924 2.554508 3.017501 27 C 3.822957 3.609305 2.547246 3.641876 3.685176 28 C 4.483754 4.751637 3.823165 4.789477 4.675173 29 C 4.765789 5.112436 4.369489 5.147190 5.114457 30 C 4.401666 4.417937 3.863461 4.443454 4.653871 31 C 3.700462 3.128048 2.571808 3.145116 3.633734 32 H 3.139803 4.480541 5.250385 6.680571 7.698254 33 H 1.080508 2.871776 3.649194 4.916528 5.990030 34 H 4.468553 2.680194 1.935948 2.488010 3.091520 35 H 4.931423 2.749149 2.174799 1.092408 2.157782 36 H 8.176514 5.780945 5.909879 4.970329 5.692418 37 H 8.710554 6.623421 6.871178 6.341152 7.071174 38 H 10.196425 8.407737 8.605872 8.303422 8.890367 39 H 8.722890 7.320215 6.966945 7.094018 7.245195 40 H 6.936489 5.173906 4.652359 4.632220 4.824058 41 H 4.129518 3.854250 2.743083 3.884672 3.840994 42 H 5.596293 6.160390 5.452980 6.197014 6.076284 43 H 5.027489 5.095167 4.710465 5.116045 5.363590 44 H 2.718741 1.090340 2.194282 2.817926 4.239392 45 H 3.304483 1.090104 2.184165 2.749604 4.203995 46 H 6.162563 4.254961 2.808878 2.179218 1.092200 47 H 6.900870 4.732087 3.531376 2.177292 1.092985 48 H 5.944188 4.265798 2.849359 2.183106 1.092301 16 17 18 19 20 16 C 0.000000 17 C 2.446018 0.000000 18 C 2.240296 1.373224 0.000000 19 C 7.764332 6.628681 5.715969 0.000000 20 C 3.609981 2.541498 1.473653 4.242387 0.000000 21 C 4.741104 3.034874 2.509690 3.726681 1.406877 22 C 5.999519 4.415975 3.784265 2.458785 2.431354 23 C 6.349108 5.221783 4.284160 1.431816 2.810571 24 C 5.561387 4.958029 3.775793 2.458810 2.431560 25 C 4.174868 3.775614 2.495673 3.727616 1.406181 26 C 3.889936 6.286678 5.796867 10.344606 6.806465 27 C 4.900980 7.280777 6.598267 10.584053 7.417436 28 C 6.155710 8.573466 7.951692 11.923105 8.798885 29 C 6.608661 9.035164 8.600381 12.975133 9.598668 30 C 5.901268 8.262011 8.009175 12.791082 9.143194 31 C 4.558304 6.899276 6.654406 11.544958 7.811461 32 H 6.838142 8.045533 7.171378 9.066388 7.286132 33 H 5.769822 7.660099 7.279300 11.393675 8.156778 34 H 2.450587 4.215958 3.200808 7.138321 3.811402 35 H 2.123269 4.280340 4.347646 9.831546 5.720190 36 H 3.504208 1.079804 2.215942 6.623866 2.944823 37 H 4.849147 2.745213 2.735240 4.590732 2.165826 38 H 6.886435 5.076573 4.656491 2.681567 3.413524 39 H 6.200750 5.896756 4.644267 2.681890 3.413842 40 H 3.796526 4.048841 2.697416 4.599612 2.155386 41 H 4.922334 7.183171 6.325529 9.826157 6.958539 42 H 7.671863 10.100621 9.675863 13.993129 10.668371 43 H 6.543978 8.819969 8.708169 13.682974 9.917197 44 H 3.387930 5.158648 5.029816 9.922077 6.155460 45 H 2.581356 3.968703 3.577697 8.171118 4.521368 46 H 2.783217 4.824049 4.217217 8.616135 5.115788 47 H 2.696545 4.494768 4.407478 9.462356 5.596617 48 H 3.448007 5.726882 5.426172 10.281206 6.552624 21 22 23 24 25 21 C 0.000000 22 C 1.387763 0.000000 23 C 2.417934 1.406370 0.000000 24 C 2.795254 2.432382 1.405277 0.000000 25 C 2.419968 2.795370 2.418034 1.388917 0.000000 26 C 8.088870 9.131744 9.082962 7.965014 6.751616 27 C 8.758769 9.668907 9.420791 8.189656 7.101753 28 C 10.143541 11.054763 10.783186 9.530527 8.466149 29 C 10.907281 11.918005 11.772710 10.574536 9.428904 30 C 10.386514 11.496725 11.514155 10.410523 9.176237 31 C 9.029435 10.162566 10.240411 9.188635 7.923286 32 H 8.084079 8.544391 8.267109 7.481599 6.960276 33 H 9.175769 10.149745 10.219045 9.315567 8.249949 34 H 5.150213 6.043953 5.884940 4.757210 3.563490 35 H 6.828327 8.100096 8.429303 7.566189 6.188188 36 H 2.934728 4.259596 5.288950 5.301636 4.302674 37 H 1.084395 2.134123 3.394710 3.879437 3.408162 38 H 2.148481 1.084252 2.162265 3.414856 3.879602 39 H 3.879650 3.415097 2.161268 1.084401 2.149749 40 H 3.401843 3.878663 3.399516 2.143432 1.083313 41 H 8.317210 9.113030 8.733635 7.450639 6.464045 42 H 11.983925 12.984007 12.810168 11.591541 10.467450 43 H 11.114240 12.276702 12.377324 11.319640 10.052612 44 H 7.132412 8.292606 8.601324 7.813746 6.573139 45 H 5.476955 6.574898 6.863438 6.129774 4.937621 46 H 6.473597 7.464055 7.347505 6.189100 4.956979 47 H 6.793324 7.953303 8.115476 7.151365 5.837173 48 H 7.860123 8.966596 8.971603 7.857273 6.572229 26 27 28 29 30 26 C 0.000000 27 C 1.399594 0.000000 28 C 2.414860 1.389067 0.000000 29 C 2.837617 2.436857 1.388729 0.000000 30 C 2.453158 2.794162 2.386346 1.394482 0.000000 31 C 1.399370 2.384079 2.725330 2.400302 1.388087 32 H 5.645998 5.641000 6.454712 7.208132 7.212876 33 H 3.242672 3.805566 4.222636 4.193219 3.678058 34 H 3.210466 3.628303 5.015753 5.901970 5.657479 35 H 2.779751 4.059267 5.017522 5.077979 4.123665 36 H 7.339885 8.356123 9.643539 10.074505 9.256755 37 H 8.396866 9.206971 10.578372 11.229047 10.584506 38 H 10.112050 10.694886 12.083048 12.916907 12.449393 39 H 8.181369 8.221643 9.509402 10.645763 10.623331 40 H 5.927735 6.161392 7.503757 8.515858 8.355344 41 H 2.152389 1.081700 2.147760 3.409310 3.875706 42 H 3.921166 3.412686 2.151300 1.083759 2.167657 43 H 3.419286 3.877565 3.384363 2.167616 1.083972 44 H 2.763730 4.021133 4.964041 5.023765 4.083434 45 H 3.476513 4.508014 5.735755 6.163331 5.456573 46 H 3.342851 3.674427 4.751783 5.456535 5.238338 47 H 4.026853 4.747693 5.657833 5.978988 5.423074 48 H 2.687592 3.215513 3.948879 4.255253 3.863962 31 32 33 34 35 31 C 0.000000 32 H 6.479222 0.000000 33 H 3.160677 4.169513 0.000000 34 H 4.452740 5.086835 5.049136 0.000000 35 H 2.852017 7.157361 4.800774 3.490515 0.000000 36 H 7.896367 8.852154 8.573898 5.257702 5.223516 37 H 9.204884 8.545378 9.346559 5.683104 6.844909 38 H 11.099266 9.308916 10.988065 7.069120 8.968763 39 H 9.477813 7.521942 9.594259 5.036062 8.100909 40 H 7.161099 6.573387 7.665330 2.769528 5.646377 41 H 3.373585 5.318957 4.372550 3.192855 4.540921 42 H 3.394396 7.985630 4.957798 6.955473 6.084277 43 H 2.138691 7.994012 4.151716 6.577344 4.594185 44 H 2.832585 5.172703 2.671662 3.655904 2.562876 45 H 4.125209 4.624471 3.786218 2.567412 3.040779 46 H 4.263825 7.493120 6.348167 2.674937 3.066915 47 H 4.445961 8.656324 6.894582 3.899267 2.515014 48 H 3.081660 7.937496 5.821812 3.766708 2.478264 36 37 38 39 40 36 H 0.000000 37 H 2.309553 0.000000 38 H 4.716272 2.456878 0.000000 39 H 6.315926 4.963808 4.311134 0.000000 40 H 4.777102 4.305666 4.962904 2.471800 0.000000 41 H 8.259649 8.875457 10.160773 7.380523 5.478178 42 H 11.135979 12.311351 13.988290 11.621835 9.534399 43 H 9.765626 11.229332 13.198139 11.584911 9.273767 44 H 6.048395 7.151689 9.103610 8.322373 6.124635 45 H 4.873438 5.590903 7.398053 6.690128 4.614110 46 H 5.834306 6.906646 8.486846 6.415434 4.083533 47 H 5.384901 6.975281 8.878683 7.571802 5.187843 48 H 6.721661 8.137826 9.953497 8.122926 5.739455 41 42 43 44 45 41 H 0.000000 42 H 4.293484 0.000000 43 H 4.959227 2.527020 0.000000 44 H 4.508140 6.024524 4.558516 0.000000 45 H 4.587532 7.222369 6.106207 1.770706 0.000000 46 H 3.520304 6.408969 6.070144 4.785240 4.437505 47 H 4.919988 6.890861 5.999718 4.917006 4.848712 48 H 3.580948 5.149726 4.556501 4.432207 4.762705 46 47 48 46 H 0.000000 47 H 1.774636 0.000000 48 H 1.774628 1.770058 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268431 0.0712169 0.0648138 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0196051181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.000974 -0.000221 0.000361 Rot= 1.000000 0.000011 -0.000012 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3678. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1109 312. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3678. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2808 372. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445353 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 -0.000007091 0.000000919 -0.000001912 2 9 -0.000004518 0.000002028 0.000003833 3 9 -0.000008277 0.000000865 0.000000880 4 8 -0.000001291 0.000007977 -0.000011473 5 7 -0.000004628 -0.000016907 0.000008608 6 7 0.000003134 -0.000003035 -0.000003837 7 7 -0.000000856 -0.000021050 0.000004196 8 7 -0.000008448 0.000006255 -0.000016230 9 7 -0.000011294 0.000004474 -0.000010102 10 6 0.000005402 0.000019036 -0.000007069 11 6 -0.000002956 0.000002140 0.000002630 12 6 0.000012677 0.000009662 -0.000008114 13 6 -0.000005152 -0.000002727 0.000010159 14 6 0.000020358 0.000016948 0.000004280 15 6 -0.000012985 -0.000002471 0.000000929 16 6 -0.000000706 -0.000005063 0.000008916 17 6 0.000004018 0.000008366 0.000003665 18 6 -0.000001828 -0.000006426 0.000005513 19 6 0.000014009 -0.000014166 0.000006394 20 6 0.000000972 0.000001708 -0.000002863 21 6 0.000006259 -0.000008611 0.000005086 22 6 -0.000009296 0.000006694 -0.000013258 23 6 0.000004643 -0.000002370 -0.000001568 24 6 -0.000013336 0.000004342 -0.000000124 25 6 0.000007272 -0.000001965 -0.000001318 26 6 0.000010403 -0.000002735 -0.000005011 27 6 -0.000000099 -0.000005833 0.000002172 28 6 -0.000002632 0.000002340 -0.000004723 29 6 0.000004686 -0.000001425 -0.000002691 30 6 -0.000001057 -0.000000521 0.000007486 31 6 0.000000498 0.000008428 -0.000011706 32 1 0.000003875 -0.000003749 -0.000000076 33 1 0.000006791 0.000004160 -0.000003752 34 1 -0.000001588 -0.000009333 0.000015022 35 1 -0.000004836 0.000002186 0.000001045 36 1 0.000001672 0.000003026 0.000002863 37 1 -0.000000373 -0.000000171 0.000002784 38 1 0.000001050 -0.000001439 0.000003586 39 1 0.000003262 -0.000004110 -0.000003309 40 1 0.000001000 -0.000001595 0.000000020 41 1 -0.000002565 0.000003006 0.000001528 42 1 -0.000001145 0.000000558 0.000001292 43 1 -0.000003348 0.000003272 0.000002064 44 1 -0.000002110 0.000002440 0.000003276 45 1 0.000000280 -0.000004566 0.000002104 46 1 0.000001561 0.000000890 0.000001903 47 1 -0.000001163 -0.000000173 0.000000506 48 1 -0.000000246 -0.000001280 -0.000003604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021050 RMS 0.000006616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020735 RMS 0.000003928 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -4.42D-08 DEPred=-3.63D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.26D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00144 0.00230 0.00321 0.00392 0.00737 Eigenvalues --- 0.00906 0.01009 0.01230 0.01516 0.01571 Eigenvalues --- 0.01738 0.01811 0.01976 0.02008 0.02028 Eigenvalues --- 0.02083 0.02091 0.02118 0.02129 0.02129 Eigenvalues --- 0.02135 0.02159 0.02161 0.02165 0.02166 Eigenvalues --- 0.02188 0.02196 0.02213 0.02227 0.02231 Eigenvalues --- 0.02286 0.02427 0.02443 0.02586 0.03047 Eigenvalues --- 0.04381 0.04453 0.04798 0.05092 0.05400 Eigenvalues --- 0.05511 0.05596 0.05977 0.06598 0.06605 Eigenvalues --- 0.07264 0.08258 0.08389 0.09716 0.12791 Eigenvalues --- 0.15714 0.15923 0.15978 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16011 0.16035 0.16300 0.17255 0.18036 Eigenvalues --- 0.18534 0.19091 0.20831 0.22029 0.22076 Eigenvalues --- 0.22306 0.22902 0.23119 0.23537 0.23779 Eigenvalues --- 0.24018 0.24163 0.24694 0.24869 0.24964 Eigenvalues --- 0.25002 0.25084 0.25306 0.25772 0.25889 Eigenvalues --- 0.26678 0.28323 0.28653 0.29019 0.30003 Eigenvalues --- 0.31310 0.32083 0.32889 0.34389 0.34456 Eigenvalues --- 0.34492 0.34813 0.34905 0.35064 0.35296 Eigenvalues --- 0.35372 0.35388 0.35421 0.35458 0.35487 Eigenvalues --- 0.35632 0.35821 0.35920 0.35953 0.36160 Eigenvalues --- 0.37426 0.38149 0.40603 0.41182 0.41868 Eigenvalues --- 0.42401 0.42588 0.44783 0.45145 0.45781 Eigenvalues --- 0.46061 0.46209 0.46371 0.46583 0.47190 Eigenvalues --- 0.47416 0.48171 0.49366 0.49575 0.50764 Eigenvalues --- 0.51481 0.52517 0.52865 0.54336 0.58618 Eigenvalues --- 0.62259 0.63297 1.25643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.75229601D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.36060 -0.27247 -0.13142 0.02958 0.01372 Iteration 1 RMS(Cart)= 0.00090704 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31171 0.00000 0.00003 0.00002 0.00005 3.31176 R2 3.26269 0.00001 -0.00001 0.00001 0.00000 3.26269 R3 2.57720 0.00001 0.00000 0.00001 0.00001 2.57721 R4 2.55731 -0.00001 0.00001 -0.00001 0.00000 2.55731 R5 2.67244 0.00000 0.00000 0.00001 0.00001 2.67245 R6 1.84935 0.00002 0.00000 0.00002 0.00002 1.84937 R7 2.57363 0.00000 0.00000 0.00000 0.00001 2.57363 R8 2.55238 0.00000 0.00000 0.00001 0.00000 2.55238 R9 2.74910 -0.00001 0.00000 -0.00002 -0.00003 2.74908 R10 2.50398 0.00001 0.00000 0.00001 0.00000 2.50398 R11 2.57700 -0.00001 0.00000 -0.00002 -0.00001 2.57699 R12 2.50576 -0.00001 -0.00001 -0.00001 -0.00002 2.50574 R13 2.46842 -0.00002 -0.00003 -0.00003 -0.00005 2.46837 R14 2.61991 0.00000 0.00001 0.00000 0.00001 2.61992 R15 2.20029 -0.00002 -0.00001 -0.00001 -0.00001 2.20027 R16 2.04397 0.00000 0.00000 0.00000 0.00001 2.04398 R17 2.04186 0.00000 0.00001 0.00000 0.00001 2.04188 R18 2.95337 0.00000 -0.00001 -0.00001 -0.00002 2.95335 R19 2.06044 0.00000 0.00001 0.00000 0.00001 2.06046 R20 2.06000 0.00000 0.00001 0.00001 0.00002 2.06001 R21 2.97904 -0.00001 -0.00003 0.00001 -0.00002 2.97902 R22 2.89492 0.00001 -0.00002 0.00002 0.00001 2.89492 R23 2.91587 0.00001 -0.00001 0.00003 0.00002 2.91589 R24 2.85525 0.00000 0.00000 -0.00001 -0.00001 2.85524 R25 2.06435 0.00000 0.00001 0.00000 0.00002 2.06437 R26 2.06396 0.00000 0.00001 0.00001 0.00001 2.06397 R27 2.06544 0.00000 0.00001 0.00000 0.00001 2.06545 R28 2.06415 0.00000 0.00001 0.00000 0.00001 2.06416 R29 2.59502 0.00000 0.00001 0.00001 0.00001 2.59503 R30 2.04053 0.00000 0.00001 0.00000 0.00000 2.04054 R31 2.78480 0.00000 -0.00001 0.00001 0.00000 2.78480 R32 2.70574 0.00000 0.00001 0.00000 0.00001 2.70575 R33 2.65861 0.00000 0.00000 0.00001 0.00001 2.65862 R34 2.65730 0.00000 -0.00001 0.00001 0.00000 2.65730 R35 2.62249 -0.00001 0.00000 -0.00002 -0.00002 2.62247 R36 2.04921 0.00000 0.00001 0.00000 0.00000 2.04921 R37 2.65765 0.00000 -0.00001 0.00001 0.00000 2.65765 R38 2.04894 0.00000 0.00001 0.00001 0.00001 2.04895 R39 2.65559 0.00000 -0.00001 -0.00001 -0.00001 2.65558 R40 2.62467 -0.00001 0.00000 -0.00001 0.00000 2.62467 R41 2.04922 0.00000 0.00000 0.00001 0.00001 2.04923 R42 2.04717 0.00000 0.00000 -0.00001 0.00000 2.04716 R43 2.64485 0.00000 0.00001 -0.00001 0.00000 2.64485 R44 2.64443 0.00001 -0.00001 0.00002 0.00001 2.64444 R45 2.62496 0.00000 -0.00001 0.00000 0.00000 2.62495 R46 2.04412 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62432 0.00000 0.00000 0.00000 -0.00001 2.62431 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 2.62310 -0.00001 0.00000 -0.00001 -0.00001 2.62310 R51 2.04841 0.00000 0.00001 0.00000 0.00001 2.04842 A1 1.55937 -0.00001 0.00000 -0.00003 -0.00003 1.55935 A2 1.86032 0.00000 -0.00002 0.00006 0.00004 1.86036 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11356 0.00001 0.00001 0.00006 0.00007 2.11364 A5 2.26005 -0.00001 -0.00001 -0.00006 -0.00007 2.25998 A6 1.78758 0.00000 -0.00001 0.00000 -0.00001 1.78757 A7 1.78650 0.00001 -0.00001 0.00001 0.00001 1.78651 A8 1.96485 0.00000 0.00001 0.00001 0.00003 1.96488 A9 2.01070 0.00000 0.00001 -0.00001 0.00001 2.01070 A10 2.12190 0.00000 0.00001 0.00000 0.00001 2.12191 A11 2.15056 0.00000 -0.00002 0.00001 -0.00001 2.15055 A12 1.93056 0.00000 0.00001 -0.00001 0.00000 1.93056 A13 2.14585 0.00001 0.00000 0.00003 0.00003 2.14588 A14 2.20671 -0.00001 -0.00001 -0.00002 -0.00003 2.20669 A15 1.97778 0.00000 0.00003 0.00001 0.00004 1.97782 A16 1.89213 0.00000 -0.00003 -0.00004 -0.00007 1.89206 A17 1.85852 0.00000 0.00000 0.00006 0.00006 1.85859 A18 1.92545 0.00000 -0.00003 -0.00002 -0.00005 1.92540 A19 1.91186 0.00000 0.00001 0.00000 0.00001 1.91187 A20 1.89543 0.00000 0.00002 -0.00001 0.00001 1.89544 A21 1.91631 0.00000 0.00003 0.00000 0.00003 1.91635 A22 1.92320 0.00000 -0.00002 0.00001 -0.00001 1.92319 A23 1.87050 0.00000 0.00000 -0.00002 -0.00002 1.87048 A24 1.90620 0.00000 -0.00003 0.00000 -0.00003 1.90617 A25 1.91842 0.00000 0.00001 0.00000 0.00000 1.91842 A26 1.92904 0.00000 0.00001 0.00001 0.00003 1.92907 A27 1.95024 0.00000 0.00000 0.00002 0.00002 1.95026 A28 1.93435 0.00000 0.00001 -0.00001 -0.00001 1.93435 A29 1.88096 0.00000 -0.00002 0.00004 0.00003 1.88099 A30 1.91050 -0.00001 -0.00001 -0.00005 -0.00005 1.91045 A31 1.89746 0.00000 0.00000 0.00002 0.00002 1.89748 A32 1.88875 0.00000 0.00001 -0.00002 -0.00001 1.88874 A33 1.92694 -0.00001 -0.00002 -0.00003 -0.00005 1.92690 A34 1.92348 0.00000 0.00002 0.00002 0.00004 1.92352 A35 1.93222 0.00001 0.00000 0.00003 0.00003 1.93225 A36 1.89556 0.00000 0.00000 -0.00001 -0.00001 1.89555 A37 1.89642 0.00000 0.00000 -0.00002 -0.00002 1.89640 A38 1.88827 0.00000 0.00000 0.00000 0.00001 1.88827 A39 1.98023 0.00001 -0.00001 0.00002 0.00001 1.98024 A40 2.14074 0.00002 -0.00005 0.00002 -0.00003 2.14071 A41 2.16184 -0.00002 0.00006 -0.00004 0.00002 2.16187 A42 1.93134 0.00000 0.00000 0.00003 0.00003 1.93137 A43 2.10346 0.00000 -0.00001 -0.00002 -0.00003 2.10343 A44 2.24816 0.00000 0.00000 0.00000 0.00000 2.24816 A45 1.98890 0.00000 -0.00001 -0.00003 -0.00003 1.98887 A46 2.08809 0.00000 -0.00001 -0.00001 -0.00002 2.08808 A47 2.20612 0.00001 0.00001 0.00004 0.00005 2.20617 A48 2.11522 0.00000 0.00001 0.00001 0.00002 2.11524 A49 2.09639 0.00000 0.00000 0.00001 0.00002 2.09641 A50 2.07157 0.00000 -0.00002 -0.00002 -0.00003 2.07153 A51 2.11040 0.00000 0.00001 0.00001 0.00002 2.11042 A52 2.09817 0.00000 0.00001 0.00002 0.00003 2.09821 A53 2.07448 0.00000 -0.00002 -0.00003 -0.00005 2.07443 A54 2.09171 0.00000 0.00001 0.00001 0.00002 2.09173 A55 2.09816 0.00000 0.00000 0.00000 0.00000 2.09815 A56 2.09328 0.00000 -0.00001 -0.00001 -0.00002 2.09326 A57 2.09554 0.00000 0.00001 0.00000 0.00001 2.09555 A58 2.09691 0.00000 0.00001 0.00001 0.00002 2.09693 A59 2.09074 0.00000 -0.00002 -0.00002 -0.00004 2.09070 A60 2.09179 0.00000 0.00001 0.00001 0.00002 2.09181 A61 2.09306 0.00000 -0.00001 -0.00001 -0.00001 2.09304 A62 2.09833 0.00000 0.00000 -0.00001 -0.00001 2.09833 A63 2.11013 0.00000 0.00001 0.00000 0.00001 2.11014 A64 2.08360 0.00000 0.00000 0.00001 0.00001 2.08362 A65 2.08942 0.00000 0.00000 -0.00002 -0.00002 2.08940 A66 2.10486 0.00000 0.00001 -0.00001 0.00000 2.10485 A67 2.13956 0.00000 -0.00001 0.00002 0.00001 2.13956 A68 2.03872 0.00000 0.00000 0.00000 0.00000 2.03871 A69 2.09411 0.00000 -0.00001 -0.00001 -0.00001 2.09410 A70 2.09055 0.00000 0.00001 -0.00001 0.00000 2.09055 A71 2.09853 0.00000 0.00000 0.00001 0.00001 2.09854 A72 2.06789 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07504 0.00000 -0.00001 -0.00001 -0.00002 2.07502 A74 2.14026 0.00000 0.00001 0.00001 0.00002 2.14028 A75 2.06042 0.00000 -0.00001 0.00000 -0.00001 2.06041 A76 2.10206 0.00000 0.00001 0.00000 0.00001 2.10207 A77 2.12071 0.00000 0.00000 0.00000 0.00000 2.12071 A78 2.08085 0.00000 0.00001 0.00000 0.00000 2.08086 A79 2.12034 0.00000 0.00000 0.00001 0.00001 2.12035 A80 2.08199 0.00000 -0.00001 -0.00001 -0.00001 2.08198 A81 2.08063 0.00000 0.00000 0.00001 0.00001 2.08064 A82 2.05054 0.00000 0.00000 -0.00001 -0.00001 2.05053 A83 2.15201 0.00000 0.00000 0.00001 0.00000 2.15201 A84 3.14149 0.00000 -0.00001 -0.00004 -0.00005 3.14145 A85 3.14188 0.00000 -0.00005 0.00002 -0.00003 3.14184 D1 0.00102 0.00000 0.00001 0.00000 0.00001 0.00103 D2 3.11442 0.00000 0.00000 0.00001 0.00001 3.11443 D3 0.00607 0.00000 -0.00002 -0.00004 -0.00006 0.00601 D4 -3.11453 0.00000 -0.00008 -0.00009 -0.00016 -3.11469 D5 1.27660 0.00000 -0.00019 -0.00008 -0.00028 1.27632 D6 -0.82370 0.00000 -0.00017 -0.00009 -0.00025 -0.82395 D7 -2.92349 0.00000 -0.00017 -0.00010 -0.00027 -2.92375 D8 0.00002 0.00000 0.00000 0.00005 0.00005 0.00007 D9 3.12548 0.00000 -0.00002 0.00011 0.00009 3.12557 D10 -0.00065 0.00000 -0.00001 0.00008 0.00006 -0.00059 D11 -3.13137 0.00000 0.00000 -0.00006 -0.00007 -3.13143 D12 -3.12434 0.00000 0.00000 0.00001 0.00001 -3.12433 D13 0.02813 0.00000 0.00001 -0.00013 -0.00012 0.02801 D14 -1.53526 0.00000 0.00024 0.00018 0.00041 -1.53485 D15 2.60427 0.00000 0.00027 0.00023 0.00050 2.60477 D16 0.56773 0.00000 0.00026 0.00023 0.00049 0.56821 D17 1.58661 0.00000 0.00022 0.00025 0.00047 1.58708 D18 -0.55704 0.00000 0.00025 0.00030 0.00055 -0.55649 D19 -2.59358 0.00000 0.00024 0.00030 0.00054 -2.59304 D20 0.00062 0.00000 0.00002 -0.00016 -0.00014 0.00048 D21 3.13445 0.00000 -0.00002 0.00004 0.00002 3.13448 D22 -0.00099 0.00000 -0.00002 0.00020 0.00018 -0.00081 D23 -3.13469 0.00000 0.00001 0.00000 0.00001 -3.13468 D24 0.00094 0.00000 0.00002 -0.00016 -0.00014 0.00081 D25 3.13120 0.00000 0.00001 -0.00001 0.00000 3.13119 D26 -0.00784 0.00000 0.00000 0.00005 0.00005 -0.00779 D27 -3.12086 0.00000 0.00002 0.00003 0.00005 -3.12081 D28 0.01283 0.00000 -0.00002 -0.00008 -0.00010 0.01272 D29 -3.14105 0.00000 -0.00001 -0.00004 -0.00005 -3.14111 D30 0.94503 0.00000 0.00001 0.00042 0.00042 0.94545 D31 3.05561 0.00000 -0.00002 0.00043 0.00041 3.05602 D32 -1.10847 0.00000 -0.00002 0.00044 0.00043 -1.10804 D33 3.07015 0.00000 -0.00003 0.00036 0.00033 3.07048 D34 -1.10246 0.00000 -0.00005 0.00037 0.00032 -1.10214 D35 1.01665 0.00000 -0.00005 0.00038 0.00034 1.01699 D36 -1.12745 0.00000 -0.00002 0.00033 0.00031 -1.12713 D37 0.98313 0.00000 -0.00004 0.00034 0.00030 0.98344 D38 3.10224 0.00000 -0.00004 0.00036 0.00032 3.10256 D39 -1.06273 0.00000 -0.00001 0.00011 0.00009 -1.06264 D40 1.07320 0.00000 -0.00001 0.00005 0.00003 1.07324 D41 3.13690 0.00000 -0.00001 0.00005 0.00004 3.13694 D42 3.11407 0.00000 -0.00002 0.00010 0.00008 3.11415 D43 -1.03318 0.00000 -0.00002 0.00004 0.00002 -1.03316 D44 1.03052 0.00000 -0.00001 0.00004 0.00003 1.03055 D45 1.00142 0.00000 -0.00002 0.00009 0.00008 1.00149 D46 3.13735 0.00000 -0.00002 0.00004 0.00002 3.13737 D47 -1.08213 0.00000 -0.00001 0.00004 0.00002 -1.08211 D48 -0.00807 0.00000 -0.00003 -0.00006 -0.00010 -0.00816 D49 -3.13781 0.00000 -0.00004 -0.00007 -0.00011 -3.13792 D50 2.07368 0.00000 0.00001 -0.00007 -0.00007 2.07361 D51 -1.05607 0.00000 0.00000 -0.00008 -0.00008 -1.05615 D52 -2.10413 0.00000 -0.00002 -0.00007 -0.00008 -2.10422 D53 1.04931 0.00000 -0.00002 -0.00007 -0.00010 1.04921 D54 1.01133 0.00000 -0.00002 -0.00006 -0.00009 1.01124 D55 3.10538 0.00000 -0.00003 -0.00008 -0.00011 3.10528 D56 -1.08945 0.00000 -0.00001 -0.00004 -0.00006 -1.08951 D57 -1.13820 0.00000 -0.00003 -0.00003 -0.00005 -1.13825 D58 0.95586 0.00000 -0.00003 -0.00004 -0.00008 0.95578 D59 3.04421 0.00000 -0.00002 -0.00001 -0.00002 3.04418 D60 3.08510 0.00000 -0.00004 0.00001 -0.00003 3.08507 D61 -1.10403 0.00000 -0.00005 0.00000 -0.00005 -1.10408 D62 0.98432 0.00000 -0.00003 0.00003 0.00000 0.98433 D63 2.35959 0.00000 0.00008 -0.00005 0.00003 2.35962 D64 -0.81314 0.00000 0.00007 -0.00004 0.00003 -0.81311 D65 -1.76469 0.00000 0.00008 -0.00007 0.00001 -1.76468 D66 1.34576 0.00000 0.00007 -0.00005 0.00001 1.34578 D67 0.30063 0.00000 0.00009 -0.00009 0.00000 0.30063 D68 -2.87211 0.00000 0.00008 -0.00007 0.00001 -2.87210 D69 -0.01179 0.00000 0.00003 0.00008 0.00011 -0.01168 D70 -3.14011 0.00000 0.00002 0.00003 0.00005 -3.14006 D71 3.10659 0.00000 0.00009 0.00013 0.00022 3.10681 D72 -0.02173 0.00000 0.00008 0.00008 0.00016 -0.02157 D73 2.88451 0.00000 0.00054 0.00092 0.00145 2.88597 D74 -0.25889 0.00000 0.00053 0.00090 0.00143 -0.25746 D75 -0.27103 0.00001 0.00054 0.00096 0.00151 -0.26952 D76 2.86875 0.00001 0.00054 0.00095 0.00148 2.87024 D77 3.13078 0.00000 0.00002 0.00003 0.00005 3.13083 D78 -0.02810 0.00000 0.00005 0.00007 0.00012 -0.02798 D79 -0.00903 0.00000 0.00003 0.00004 0.00007 -0.00896 D80 3.11528 0.00000 0.00005 0.00008 0.00014 3.11541 D81 -3.13380 0.00000 -0.00002 -0.00002 -0.00003 -3.13383 D82 -0.00100 0.00000 0.00000 -0.00001 -0.00001 -0.00100 D83 0.00603 0.00000 -0.00002 -0.00003 -0.00005 0.00597 D84 3.13883 0.00000 -0.00001 -0.00002 -0.00003 3.13880 D85 0.00596 0.00000 -0.00002 -0.00003 -0.00005 0.00592 D86 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D87 -3.11857 0.00000 -0.00004 -0.00007 -0.00011 -3.11868 D88 0.01416 0.00000 -0.00002 -0.00004 -0.00006 0.01410 D89 3.13861 0.00000 0.00001 0.00002 0.00003 3.13864 D90 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D91 0.00586 0.00000 -0.00001 -0.00001 -0.00002 0.00584 D92 -3.13254 0.00000 -0.00002 -0.00003 -0.00005 -3.13259 D93 -3.14156 0.00000 0.00000 -0.00001 -0.00002 -3.14158 D94 0.00363 0.00000 -0.00001 -0.00002 -0.00003 0.00361 D95 -0.00316 0.00000 0.00001 0.00001 0.00002 -0.00315 D96 -3.14116 0.00000 0.00000 0.00000 0.00001 -3.14115 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13279 0.00000 -0.00001 -0.00001 -0.00002 -3.13281 D99 3.13796 0.00000 0.00001 0.00001 0.00002 3.13798 D100 0.00519 0.00000 -0.00001 0.00000 0.00000 0.00518 D101 -3.13029 0.00000 0.00000 -0.00004 -0.00004 -3.13033 D102 0.01224 0.00000 -0.00001 -0.00006 -0.00007 0.01217 D103 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D104 -3.14054 0.00000 -0.00001 -0.00005 -0.00006 -3.14060 D105 -0.00836 0.00000 0.00003 -0.00004 -0.00001 -0.00836 D106 3.13098 0.00000 0.00000 0.00004 0.00004 3.13102 D107 -3.13853 0.00000 0.00003 -0.00004 -0.00002 -3.13854 D108 0.00082 0.00000 -0.00001 0.00004 0.00003 0.00084 D109 3.14073 0.00000 0.00000 0.00003 0.00002 3.14075 D110 -0.00098 0.00000 0.00001 0.00000 0.00001 -0.00097 D111 -0.00180 0.00000 0.00001 0.00005 0.00006 -0.00174 D112 3.13968 0.00000 0.00002 0.00003 0.00004 3.13972 D113 -3.14082 0.00000 -0.00001 0.00000 -0.00001 -3.14083 D114 0.00069 0.00000 0.00001 -0.00001 -0.00001 0.00069 D115 0.00088 0.00000 -0.00002 0.00002 0.00000 0.00089 D116 -3.14078 0.00000 -0.00001 0.00001 0.00001 -3.14078 D117 0.00005 0.00000 0.00001 -0.00002 0.00000 0.00005 D118 -3.14103 0.00000 0.00001 0.00001 0.00001 -3.14102 D119 -3.14147 0.00000 0.00000 -0.00001 -0.00001 -3.14147 D120 0.00064 0.00000 -0.00001 0.00002 0.00001 0.00065 D121 3.13847 0.00000 -0.00003 0.00007 0.00003 3.13850 D122 -0.00091 0.00000 0.00000 -0.00001 -0.00001 -0.00093 D123 -0.00363 0.00000 -0.00003 0.00004 0.00002 -0.00361 D124 3.14018 0.00000 0.00001 -0.00003 -0.00003 3.14015 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005383 0.000006 NO RMS Displacement 0.000907 0.000004 NO Predicted change in Energy=-1.955252D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977566 7.980394 6.709320 2 9 0 -1.988862 10.825272 2.785856 3 9 0 2.389573 9.335797 -0.082454 4 8 0 1.104614 8.426040 4.471435 5 7 0 1.120735 11.247776 5.074987 6 7 0 2.167637 10.972923 5.901575 7 7 0 2.657917 12.735004 4.556558 8 7 0 -0.490612 7.369248 6.505349 9 7 0 3.757016 4.162689 12.008060 10 6 0 3.057096 11.889792 5.549485 11 6 0 1.435834 12.297542 4.285687 12 6 0 -0.094660 10.449126 5.110606 13 6 0 -0.041408 9.199335 4.173767 14 6 0 -1.346581 8.339788 4.380736 15 6 0 -1.372653 7.107569 3.452362 16 6 0 -1.471491 7.890094 5.817771 17 6 0 -2.190742 7.269154 8.071665 18 6 0 -0.870425 7.016446 7.791191 19 6 0 2.973732 4.647555 11.295988 20 6 0 0.117690 6.413967 8.703496 21 6 0 -0.127309 6.323097 10.085896 22 6 0 0.801797 5.743140 10.938109 23 6 0 2.010250 5.243591 10.420454 24 6 0 2.270182 5.334892 9.042455 25 6 0 1.331294 5.914261 8.198711 26 6 0 0.081441 9.646433 2.713694 27 6 0 1.194910 9.281673 1.948189 28 6 0 1.299654 9.705366 0.629471 29 6 0 0.332239 10.490558 0.016166 30 6 0 -0.783146 10.862023 0.766174 31 6 0 -0.885297 10.438444 2.084099 32 1 0 4.023902 11.954959 6.030063 33 1 0 0.756070 12.705891 3.551735 34 1 0 0.927369 7.980795 5.324714 35 1 0 -2.204344 8.974080 4.145600 36 1 0 -2.741445 7.064030 8.977552 37 1 0 -1.044249 6.722384 10.505074 38 1 0 0.602403 5.681492 12.002092 39 1 0 3.201094 4.950043 8.640915 40 1 0 1.530447 5.976102 7.135659 41 1 0 1.971125 8.669178 2.386834 42 1 0 0.449782 10.800548 -1.015640 43 1 0 -1.571913 11.473405 0.343012 44 1 0 -0.935182 11.089064 4.840681 45 1 0 -0.221925 10.125279 6.143695 46 1 0 -0.494084 6.482089 3.625015 47 1 0 -2.268409 6.510718 3.642147 48 1 0 -1.382865 7.413963 2.403956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.946153 0.000000 3 F 8.761934 5.442098 0.000000 4 O 4.676636 4.262286 4.818370 0.000000 5 N 5.490255 3.884356 5.644893 2.885607 0.000000 6 N 6.006729 5.196728 6.207901 3.108364 1.361909 7 N 7.681104 5.326820 5.757348 4.581175 2.200805 8 N 2.569055 5.293722 7.453988 2.792555 4.436819 9 N 9.381158 12.745751 13.221629 9.056054 10.257482 10 C 7.283251 5.850857 6.219905 4.119703 2.094475 11 C 6.632485 4.018160 5.363041 3.890082 1.350663 12 C 4.118455 3.022242 5.863343 2.437144 1.454749 13 C 4.066432 2.891807 4.903438 1.414198 2.521683 14 C 2.865585 3.022218 5.905163 2.454388 3.876342 15 C 3.734347 3.826913 5.622657 2.985587 5.098158 16 C 1.752506 4.251523 7.197953 2.955702 4.306436 17 C 1.726540 6.373893 9.578098 5.015916 5.981253 18 C 2.557281 6.388382 8.831832 4.111996 5.408016 19 C 8.219689 11.628150 12.320301 8.021538 9.257287 20 C 4.001380 7.675652 9.533702 4.788820 6.126817 21 C 4.719308 8.776420 10.899836 6.120636 7.135776 22 C 6.096847 10.003753 11.699617 7.007676 8.048537 23 C 6.792711 10.268162 11.278348 6.807275 8.087985 24 C 6.323058 9.350334 9.964209 5.639855 7.212782 25 C 5.005344 8.027481 9.022447 4.500333 6.184527 26 C 5.300776 2.383489 3.639013 2.371897 3.036468 27 C 6.463069 3.636040 2.356620 2.665902 3.694311 28 C 7.631166 4.088829 1.353271 4.054060 4.708891 29 C 7.877439 3.629150 2.361318 4.970737 5.175594 30 C 6.959902 2.352491 3.621558 4.819399 4.726461 31 C 5.640237 1.363802 4.078548 3.702552 3.691151 32 H 8.079549 6.924911 6.847912 4.837854 3.136982 33 H 6.800051 3.414374 5.218544 4.391407 2.139948 34 H 4.143145 4.800130 5.762946 0.978644 3.282213 35 H 2.856211 2.307000 6.253907 3.369825 4.133958 36 H 2.457713 7.283572 10.657016 6.078843 6.902911 37 H 4.441627 8.792741 11.433145 6.627583 7.392711 38 H 6.790770 10.867940 12.750850 8.030912 8.901515 39 H 7.147722 9.784461 9.797478 5.819136 7.530284 40 H 4.951882 7.404105 8.007921 3.644395 5.674926 41 H 6.606652 4.526528 2.591692 2.270577 3.820798 42 H 8.909264 4.516522 2.603675 6.014573 6.143772 43 H 7.396408 2.561524 4.521478 5.787409 5.449114 44 H 4.162568 2.324249 6.193965 3.374731 2.075303 45 H 3.537516 3.858385 6.797656 2.728291 2.050578 46 H 4.233856 4.669238 5.495859 2.655411 5.236586 47 H 3.474248 4.407580 6.599283 3.966543 5.998254 48 H 4.626021 3.485701 4.909885 3.389148 5.300994 6 7 8 9 10 6 N 0.000000 7 N 2.270324 0.000000 8 N 4.518552 6.519384 0.000000 9 N 9.284103 11.411287 7.655337 0.000000 10 C 1.325048 1.363682 5.825396 10.095108 0.000000 11 C 2.213876 1.325983 5.738134 11.454203 2.095694 12 C 2.453157 3.620619 3.404077 10.096017 3.493092 13 C 3.318255 4.464733 2.997880 10.058428 4.328035 14 C 4.647158 5.948516 2.487692 10.083200 5.775887 15 C 5.785608 7.009477 3.188605 10.401240 6.847646 16 C 4.770127 6.489670 1.306204 8.919110 6.047947 17 C 6.117406 8.108081 2.313829 7.779534 7.433134 18 C 5.334246 7.457476 1.386403 6.880344 6.648321 19 C 8.352231 10.532164 6.508418 1.164335 9.245499 20 C 5.730369 7.975296 2.472740 5.406763 6.969402 21 C 6.663048 8.913115 3.747898 4.842526 7.855416 22 C 7.388019 9.646530 4.895294 3.517946 8.479681 23 C 7.298650 9.535514 5.108891 2.596158 8.306276 24 C 6.454691 8.662289 4.265852 3.518459 7.469055 25 C 5.618395 7.845237 2.881631 4.843891 6.760456 26 C 4.034151 4.424211 4.459761 11.400287 4.682829 27 C 4.408604 4.568312 5.221693 11.574515 4.820721 28 C 5.491373 5.142528 6.571792 12.893106 5.662760 29 C 6.183801 5.573283 7.247701 13.984869 6.324580 30 C 5.923830 5.451237 6.724819 13.851864 6.219632 31 C 4.917235 4.893016 5.396592 12.626210 5.445895 32 H 2.103954 2.155366 6.452556 9.824823 1.081627 33 H 3.243061 2.151171 6.225578 12.389569 3.154638 34 H 3.289964 5.117359 1.943852 8.200728 4.457187 35 H 5.117914 6.160764 3.328781 10.977504 6.176975 36 H 6.988574 8.992121 3.357260 7.735099 8.286296 37 H 7.040987 9.232684 4.089345 5.644746 8.251121 38 H 8.225904 10.460073 5.852980 3.501198 9.284646 39 H 6.696798 8.808100 4.903253 3.502377 7.598539 40 H 5.186250 7.321592 2.534329 5.655649 6.310177 41 H 4.207049 4.659434 4.971130 10.773386 4.642634 42 H 7.129418 6.298204 8.320063 14.987186 7.147405 43 H 6.718060 6.102218 7.482494 14.762025 6.979144 44 H 3.281230 3.962348 4.099488 11.016475 4.133019 45 H 2.546984 4.197994 2.792615 9.261492 3.770751 46 H 5.695180 7.064123 3.013866 9.681266 6.749646 47 H 6.685416 7.990405 3.477867 10.573906 7.805983 48 H 6.124181 7.019622 4.197564 11.367848 7.045612 11 12 13 14 15 11 C 0.000000 12 C 2.537626 0.000000 13 C 3.434190 1.562844 0.000000 14 C 4.838873 2.559165 1.576431 0.000000 15 C 5.959686 3.943227 2.582271 1.543023 0.000000 16 C 5.497765 2.990717 2.542046 1.510925 2.493446 17 C 7.264322 4.824277 4.851685 3.934695 4.693969 18 C 6.745173 4.423871 4.305581 3.689059 4.368749 19 C 10.489603 9.018437 8.974174 8.950888 9.298666 20 C 7.474691 5.407075 5.319966 4.953699 5.502419 21 C 8.472299 6.463644 6.575211 6.172724 6.794855 22 C 9.360391 7.543854 7.642814 7.372737 7.913678 23 C 9.366086 7.728048 7.673220 7.571852 7.966979 24 C 8.473575 6.870756 6.631854 6.621328 6.903750 25 C 7.487921 5.668751 5.373657 5.256531 5.591345 26 C 3.366589 2.533873 1.531927 2.554524 3.017590 27 C 3.823272 3.609269 2.547246 3.641924 3.685329 28 C 4.483954 4.751617 3.823159 4.789504 4.675306 29 C 4.765703 5.112463 4.369498 5.147205 5.114559 30 C 4.401313 4.417984 3.863469 4.443443 4.653928 31 C 3.700120 3.128093 2.571819 3.145105 3.633784 32 H 3.139794 4.480567 5.250337 6.680705 7.698346 33 H 1.080515 2.871726 3.649497 4.916426 5.990204 34 H 4.469052 2.680120 1.935988 2.488135 3.091654 35 H 4.931118 2.749139 2.174817 1.092417 2.157812 36 H 8.176363 5.780797 5.909829 4.970304 5.692382 37 H 8.712862 6.624998 6.872148 6.341523 7.070853 38 H 10.198511 8.408852 8.606531 8.303622 8.890018 39 H 8.721806 7.318810 6.966040 7.093718 7.245354 40 H 6.934833 5.172016 4.651103 4.631835 4.824405 41 H 4.130038 3.854168 2.743079 3.884754 3.841200 42 H 5.596191 6.160423 5.452990 6.197027 6.076381 43 H 5.026970 5.095231 4.710469 5.116009 5.363608 44 H 2.718484 1.090348 2.194239 2.817680 4.239235 45 H 3.304404 1.090112 2.184165 2.749701 4.204048 46 H 6.162838 4.254868 2.808820 2.179199 1.092207 47 H 6.900934 4.732083 3.531404 2.177332 1.092991 48 H 5.944352 4.265869 2.849437 2.183146 1.092308 16 17 18 19 20 16 C 0.000000 17 C 2.446003 0.000000 18 C 2.240296 1.373231 0.000000 19 C 7.764337 6.628788 5.716012 0.000000 20 C 3.609967 2.541538 1.473653 4.242428 0.000000 21 C 4.741224 3.034782 2.509707 3.726690 1.406880 22 C 5.999593 4.415938 3.784274 2.458798 2.431359 23 C 6.349110 5.221882 4.284195 1.431823 2.810606 24 C 5.561273 4.958190 3.775804 2.458826 2.431567 25 C 4.174733 3.775793 2.495686 3.727636 1.406182 26 C 3.889937 6.286662 5.796882 10.344559 6.806458 27 C 4.901005 7.280786 6.598298 10.583979 7.417434 28 C 6.155722 8.573462 7.951715 11.923027 8.798877 29 C 6.608667 9.035151 8.600399 12.975075 9.598663 30 C 5.901254 8.261975 8.009178 12.791040 9.143182 31 C 4.558291 6.899242 6.654411 11.544930 7.811455 32 H 6.838679 8.046533 7.172511 9.068130 7.287546 33 H 5.769649 7.659737 7.279303 11.394220 8.156990 34 H 2.450685 4.216015 3.200865 7.138221 3.811390 35 H 2.123265 4.280298 4.347644 9.831548 5.720179 36 H 3.504195 1.079806 2.215950 6.624028 2.944884 37 H 4.849422 2.744974 2.735297 4.590711 2.165850 38 H 6.886565 5.076473 4.656502 2.681569 3.413531 39 H 6.200572 5.896967 4.644278 2.681903 3.413850 40 H 3.796291 4.049116 2.697448 4.599614 2.155394 41 H 4.922388 7.183210 6.325583 9.826072 6.958550 42 H 7.671867 10.100605 9.675880 13.993064 10.668364 43 H 6.543942 8.819906 8.708153 13.682938 9.917175 44 H 3.387587 5.158237 5.029505 9.921877 6.155194 45 H 2.581413 3.968723 3.577658 8.170912 4.521257 46 H 2.783160 4.823983 4.217130 8.615979 5.115651 47 H 2.696497 4.494651 4.407344 9.462172 5.596435 48 H 3.447997 5.726828 5.426132 10.281108 6.552547 21 22 23 24 25 21 C 0.000000 22 C 1.387752 0.000000 23 C 2.417938 1.406370 0.000000 24 C 2.795225 2.432350 1.405270 0.000000 25 C 2.419946 2.795345 2.418041 1.388914 0.000000 26 C 8.089345 9.132119 9.082922 7.964495 6.751048 27 C 8.759208 9.669252 9.420731 8.189133 7.101203 28 C 10.143961 11.055095 10.783123 9.530019 8.465629 29 C 10.907722 11.918360 11.772663 10.574044 9.428396 30 C 10.386972 11.497098 11.514120 10.410034 9.175718 31 C 9.029917 10.162955 10.240386 9.188145 7.922751 32 H 8.087040 8.547372 8.268784 7.481665 6.960115 33 H 9.176910 10.150887 10.219501 9.315157 8.249334 34 H 5.150647 6.044259 5.884852 4.756631 3.562804 35 H 6.828536 8.100249 8.429303 7.565994 6.187967 36 H 2.934470 4.259471 5.289099 5.301937 4.302995 37 H 1.084398 2.134086 3.394695 3.879413 3.408163 38 H 2.148474 1.084259 2.162260 3.414831 3.879584 39 H 3.879629 3.415074 2.161259 1.084408 2.149747 40 H 3.401832 3.878638 3.399509 2.143415 1.083312 41 H 8.317637 9.113360 8.733569 7.450113 6.463502 42 H 11.984353 12.984353 12.810117 11.591054 10.466954 43 H 11.114690 12.277072 12.377290 11.319158 10.052099 44 H 7.132979 8.293047 8.601105 7.812795 6.572052 45 H 5.477819 6.575527 6.863247 6.128720 4.936421 46 H 6.473236 7.463692 7.347350 6.189174 4.957129 47 H 6.792747 7.952760 8.115293 7.151552 5.837456 48 H 7.859937 8.966391 8.971510 7.857286 6.572286 26 27 28 29 30 26 C 0.000000 27 C 1.399594 0.000000 28 C 2.414851 1.389066 0.000000 29 C 2.837624 2.436866 1.388726 0.000000 30 C 2.453162 2.794167 2.386336 1.394484 0.000000 31 C 1.399376 2.384083 2.725318 2.400304 1.388084 32 H 5.645404 5.640155 6.453572 7.206927 7.211847 33 H 3.243104 3.806470 4.223537 4.193755 3.678095 34 H 3.210509 3.628331 5.015781 5.902015 5.657528 35 H 2.779788 4.059330 5.017564 5.078010 4.123669 36 H 7.339850 8.356123 9.643526 10.074476 9.256695 37 H 8.397787 9.207827 10.579206 11.229917 10.585412 38 H 10.112689 10.695482 12.083634 12.917528 12.450039 39 H 8.180480 8.220729 9.508512 10.644902 10.622486 40 H 5.926611 6.160295 7.502743 8.514881 8.354356 41 H 2.152388 1.081697 2.147763 3.409317 3.875709 42 H 3.921173 3.412694 2.151301 1.083759 2.167661 43 H 3.419289 3.877576 3.384364 2.167629 1.083978 44 H 2.763834 4.021252 4.964212 5.023994 4.083658 45 H 3.476525 4.507922 5.735695 6.163371 5.456692 46 H 3.342874 3.674523 4.751873 5.456595 5.238353 47 H 4.026975 4.747870 5.658009 5.979151 5.423198 48 H 2.687759 3.215741 3.949080 4.255416 3.864079 31 32 33 34 35 31 C 0.000000 32 H 6.478478 0.000000 33 H 3.160595 4.169500 0.000000 34 H 4.452795 5.087240 5.049686 0.000000 35 H 2.852023 7.157366 4.800327 3.490638 0.000000 36 H 7.896306 8.853180 8.573372 5.257744 5.223460 37 H 9.205824 8.549369 9.348391 5.683924 6.845354 38 H 11.099929 9.312796 10.989737 7.069637 8.969026 39 H 9.476971 7.520798 9.593283 5.035124 8.100586 40 H 7.160068 6.571635 7.663826 2.768035 5.645971 41 H 3.373588 5.318211 4.373604 3.192873 4.541009 42 H 3.394398 7.984293 4.958332 6.955516 6.084305 43 H 2.138684 7.992971 4.151437 6.577392 4.594156 44 H 2.832762 5.172709 2.671300 3.655779 2.562629 45 H 4.125343 4.624682 3.786065 2.567181 3.040992 46 H 4.263826 7.493247 6.348541 2.675000 3.066923 47 H 4.446071 8.656505 6.894622 3.899379 2.515099 48 H 3.081780 7.937406 5.822108 3.766870 2.478329 36 37 38 39 40 36 H 0.000000 37 H 2.308792 0.000000 38 H 4.715991 2.456823 0.000000 39 H 6.316331 4.963791 4.311116 0.000000 40 H 4.777575 4.305688 4.962885 2.471771 0.000000 41 H 8.259684 8.876277 10.161341 7.379588 5.477060 42 H 11.135950 12.312205 13.988902 11.620981 9.533457 43 H 9.765535 11.230232 13.198789 11.584086 9.272811 44 H 6.047908 7.152981 9.104494 8.320946 6.122796 45 H 4.873395 5.592633 7.399160 6.688515 4.611992 46 H 5.834290 6.906202 8.486380 6.415665 4.084038 47 H 5.384836 6.974463 8.877942 7.572242 5.188617 48 H 6.721633 8.137632 9.953238 8.123007 5.739673 41 42 43 44 45 41 H 0.000000 42 H 4.293490 0.000000 43 H 4.959236 2.527038 0.000000 44 H 4.508196 6.024771 4.558746 0.000000 45 H 4.587341 7.222413 6.106376 1.770724 0.000000 46 H 3.520470 6.409029 6.070131 4.785042 4.437415 47 H 4.920204 6.891023 5.999805 4.916831 4.848803 48 H 3.581215 5.149873 4.556566 4.432202 4.762842 46 47 48 46 H 0.000000 47 H 1.774638 0.000000 48 H 1.774628 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): 0.2268463 0.0712152 0.0648119 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0189712664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.001057 -0.000159 0.000297 Rot= 1.000000 0.000010 -0.000011 0.000026 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 6.66D-15 for 3701. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3700 3607. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3700. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3663 706. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445356 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 0.000004241 0.000000567 0.000000646 2 9 -0.000000494 0.000002951 0.000005683 3 9 -0.000006040 0.000000492 0.000001486 4 8 0.000003181 0.000006254 -0.000000511 5 7 0.000000918 -0.000012082 0.000006106 6 7 -0.000007420 0.000007408 0.000006212 7 7 -0.000004260 -0.000000654 0.000017756 8 7 0.000005827 -0.000004597 -0.000005766 9 7 0.000000426 -0.000003829 -0.000001571 10 6 0.000019698 0.000000509 -0.000019025 11 6 0.000000016 -0.000005111 -0.000013133 12 6 0.000003915 0.000011737 -0.000005654 13 6 -0.000001107 -0.000005984 0.000009289 14 6 0.000010245 0.000008604 -0.000000555 15 6 -0.000005590 -0.000003245 -0.000002760 16 6 -0.000019187 0.000007262 0.000003299 17 6 0.000004313 0.000002320 0.000007259 18 6 -0.000005853 0.000000098 0.000004659 19 6 -0.000002664 -0.000001322 -0.000004740 20 6 -0.000000874 0.000001351 -0.000002365 21 6 0.000000533 -0.000003639 0.000006565 22 6 -0.000007476 0.000002991 -0.000000222 23 6 0.000005588 -0.000004385 -0.000001897 24 6 -0.000002445 -0.000000878 -0.000002817 25 6 0.000005891 -0.000000913 -0.000003994 26 6 0.000004114 -0.000002549 -0.000005522 27 6 -0.000003696 -0.000001587 0.000003192 28 6 0.000002089 0.000000697 -0.000009062 29 6 0.000000098 0.000000260 0.000001225 30 6 -0.000003774 0.000002279 0.000004202 31 6 -0.000000693 0.000001255 -0.000008923 32 1 0.000001648 -0.000004581 0.000000407 33 1 0.000006355 0.000001023 0.000001212 34 1 -0.000007846 -0.000001998 -0.000001193 35 1 0.000001139 -0.000001327 0.000000588 36 1 0.000000950 0.000002664 0.000000146 37 1 0.000003015 -0.000001933 0.000000456 38 1 0.000000786 -0.000000787 -0.000000775 39 1 -0.000000613 -0.000002490 -0.000002836 40 1 -0.000000138 -0.000002724 0.000001854 41 1 -0.000002504 0.000000379 0.000000450 42 1 -0.000000796 0.000000233 0.000001278 43 1 0.000000233 0.000001526 0.000002592 44 1 0.000000184 -0.000000184 0.000006820 45 1 0.000000712 -0.000003441 -0.000002361 46 1 -0.000002247 0.000001888 0.000000436 47 1 0.000000858 0.000005168 0.000000857 48 1 -0.000001259 0.000000322 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019698 RMS 0.000005169 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 0.000013032 RMS 0.000002663 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.12D-08 DEPred=-1.96D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.46D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00114 0.00230 0.00272 0.00412 0.00708 Eigenvalues --- 0.00905 0.01006 0.01258 0.01528 0.01577 Eigenvalues --- 0.01738 0.01809 0.01973 0.02013 0.02024 Eigenvalues --- 0.02082 0.02090 0.02115 0.02128 0.02130 Eigenvalues --- 0.02131 0.02161 0.02163 0.02166 0.02171 Eigenvalues --- 0.02188 0.02195 0.02215 0.02225 0.02231 Eigenvalues --- 0.02287 0.02429 0.02442 0.02835 0.03539 Eigenvalues --- 0.04360 0.04588 0.04779 0.05098 0.05442 Eigenvalues --- 0.05521 0.05569 0.05954 0.06600 0.06651 Eigenvalues --- 0.07257 0.08332 0.08393 0.09715 0.12736 Eigenvalues --- 0.15605 0.15796 0.15934 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16014 0.16140 0.16158 0.17212 0.18177 Eigenvalues --- 0.18645 0.19095 0.20726 0.22024 0.22068 Eigenvalues --- 0.22359 0.22847 0.23237 0.23381 0.23707 Eigenvalues --- 0.24089 0.24167 0.24651 0.24858 0.24994 Eigenvalues --- 0.25021 0.25078 0.25302 0.25768 0.25906 Eigenvalues --- 0.26851 0.28205 0.28671 0.29045 0.29930 Eigenvalues --- 0.31017 0.31979 0.33426 0.34401 0.34463 Eigenvalues --- 0.34546 0.34842 0.34929 0.35132 0.35320 Eigenvalues --- 0.35362 0.35389 0.35433 0.35470 0.35483 Eigenvalues --- 0.35708 0.35837 0.35934 0.36045 0.36628 Eigenvalues --- 0.37217 0.38121 0.40767 0.41242 0.41870 Eigenvalues --- 0.42420 0.42974 0.44783 0.45266 0.45763 Eigenvalues --- 0.46037 0.46190 0.46437 0.46794 0.47133 Eigenvalues --- 0.47418 0.48000 0.49279 0.50026 0.50702 Eigenvalues --- 0.51323 0.52099 0.52940 0.54232 0.58629 Eigenvalues --- 0.62505 0.63751 1.25832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.31444879D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92135 0.35809 -0.28114 -0.03700 0.03870 Iteration 1 RMS(Cart)= 0.00048033 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31176 0.00000 0.00001 0.00000 0.00001 3.31177 R2 3.26269 0.00000 0.00000 0.00001 0.00000 3.26269 R3 2.57721 0.00000 0.00000 0.00001 0.00001 2.57722 R4 2.55731 0.00000 0.00000 0.00000 0.00000 2.55731 R5 2.67245 -0.00001 0.00000 0.00000 0.00000 2.67244 R6 1.84937 0.00000 0.00000 0.00001 0.00001 1.84938 R7 2.57363 0.00000 0.00000 0.00000 0.00000 2.57364 R8 2.55238 0.00000 0.00000 0.00000 0.00000 2.55239 R9 2.74908 0.00000 0.00000 -0.00001 -0.00001 2.74907 R10 2.50398 0.00001 0.00000 0.00001 0.00001 2.50399 R11 2.57699 -0.00001 0.00000 -0.00002 -0.00002 2.57697 R12 2.50574 0.00000 -0.00001 0.00001 0.00000 2.50574 R13 2.46837 0.00000 -0.00001 0.00000 -0.00002 2.46835 R14 2.61992 0.00000 0.00000 0.00001 0.00001 2.61993 R15 2.20027 0.00000 0.00000 0.00000 0.00000 2.20027 R16 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.95335 0.00000 -0.00001 0.00000 -0.00001 2.95334 R19 2.06046 0.00000 0.00001 -0.00001 0.00000 2.06046 R20 2.06001 0.00000 0.00000 0.00000 0.00001 2.06002 R21 2.97902 0.00000 -0.00001 -0.00002 -0.00003 2.97899 R22 2.89492 0.00001 -0.00001 0.00002 0.00001 2.89493 R23 2.91589 0.00000 0.00000 0.00002 0.00002 2.91591 R24 2.85524 0.00000 0.00000 0.00000 0.00001 2.85524 R25 2.06437 0.00000 0.00001 0.00000 0.00000 2.06437 R26 2.06397 0.00000 0.00000 0.00000 0.00001 2.06398 R27 2.06545 0.00000 0.00001 -0.00001 0.00000 2.06545 R28 2.06416 0.00000 0.00001 0.00000 0.00000 2.06417 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R31 2.78480 0.00000 0.00000 0.00001 0.00000 2.78480 R32 2.70575 0.00000 0.00000 0.00000 0.00000 2.70575 R33 2.65862 0.00000 0.00000 0.00001 0.00001 2.65863 R34 2.65730 0.00001 0.00000 0.00001 0.00000 2.65730 R35 2.62247 -0.00001 0.00000 -0.00001 -0.00001 2.62246 R36 2.04921 0.00000 0.00000 -0.00001 0.00000 2.04921 R37 2.65765 0.00001 0.00000 0.00001 0.00000 2.65766 R38 2.04895 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65558 0.00000 0.00000 0.00000 -0.00001 2.65557 R40 2.62467 0.00000 0.00000 0.00000 0.00000 2.62466 R41 2.04923 0.00000 0.00000 0.00000 0.00001 2.04924 R42 2.04716 0.00000 0.00000 -0.00001 -0.00001 2.04716 R43 2.64485 0.00000 0.00000 -0.00001 0.00000 2.64485 R44 2.64444 0.00000 -0.00001 0.00001 0.00001 2.64444 R45 2.62495 0.00000 0.00000 0.00001 0.00000 2.62496 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62431 0.00000 0.00000 -0.00001 -0.00001 2.62431 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 2.62310 0.00000 0.00000 -0.00001 -0.00001 2.62309 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55935 0.00000 0.00000 -0.00001 -0.00001 1.55934 A2 1.86036 -0.00001 0.00000 -0.00003 -0.00003 1.86032 A3 1.90943 0.00000 0.00000 -0.00001 -0.00001 1.90943 A4 2.11364 0.00000 0.00000 0.00004 0.00005 2.11368 A5 2.25998 0.00000 -0.00001 -0.00003 -0.00004 2.25994 A6 1.78757 0.00000 -0.00001 0.00002 0.00001 1.78758 A7 1.78651 0.00001 -0.00001 0.00002 0.00002 1.78653 A8 1.96488 0.00000 0.00001 0.00001 0.00001 1.96489 A9 2.01070 0.00000 0.00001 -0.00002 -0.00001 2.01069 A10 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A11 2.15055 0.00001 -0.00001 0.00002 0.00001 2.15056 A12 1.93056 0.00000 0.00000 -0.00001 0.00000 1.93055 A13 2.14588 0.00000 0.00000 0.00003 0.00003 2.14591 A14 2.20669 0.00000 0.00000 -0.00002 -0.00002 2.20666 A15 1.97782 0.00000 0.00001 0.00001 0.00003 1.97785 A16 1.89206 0.00000 -0.00001 -0.00001 -0.00001 1.89205 A17 1.85859 0.00000 0.00000 0.00002 0.00003 1.85861 A18 1.92540 0.00000 -0.00002 0.00001 0.00000 1.92539 A19 1.91187 0.00000 0.00000 -0.00003 -0.00003 1.91184 A20 1.89544 0.00000 0.00001 -0.00002 -0.00001 1.89543 A21 1.91635 0.00000 0.00002 -0.00001 0.00001 1.91635 A22 1.92319 0.00000 0.00000 -0.00001 -0.00001 1.92318 A23 1.87048 0.00000 0.00002 -0.00001 0.00001 1.87048 A24 1.90617 0.00000 -0.00002 0.00001 -0.00001 1.90615 A25 1.91842 0.00000 -0.00001 0.00003 0.00002 1.91845 A26 1.92907 0.00000 -0.00001 0.00000 -0.00001 1.92906 A27 1.95026 0.00000 -0.00001 0.00001 0.00000 1.95026 A28 1.93435 0.00000 0.00001 0.00000 0.00001 1.93435 A29 1.88099 0.00000 -0.00001 0.00001 0.00000 1.88099 A30 1.91045 0.00000 0.00000 -0.00003 -0.00003 1.91042 A31 1.89748 0.00000 0.00000 0.00001 0.00001 1.89749 A32 1.88874 0.00000 0.00001 0.00000 0.00001 1.88875 A33 1.92690 0.00000 -0.00001 -0.00001 -0.00002 1.92687 A34 1.92352 0.00000 0.00001 0.00000 0.00001 1.92353 A35 1.93225 0.00000 0.00000 0.00002 0.00002 1.93227 A36 1.89555 0.00000 0.00000 0.00000 0.00000 1.89554 A37 1.89640 0.00000 0.00000 -0.00001 -0.00001 1.89639 A38 1.88827 0.00000 0.00000 0.00001 0.00001 1.88828 A39 1.98024 0.00000 0.00000 0.00000 0.00000 1.98024 A40 2.14071 0.00001 -0.00002 0.00004 0.00002 2.14073 A41 2.16187 -0.00001 0.00003 -0.00004 -0.00002 2.16185 A42 1.93137 0.00000 0.00000 0.00001 0.00001 1.93138 A43 2.10343 0.00000 0.00000 -0.00002 -0.00002 2.10341 A44 2.24816 0.00000 0.00000 0.00000 0.00001 2.24817 A45 1.98887 0.00000 0.00000 -0.00002 -0.00002 1.98885 A46 2.08808 0.00000 0.00000 0.00000 -0.00001 2.08807 A47 2.20617 0.00000 0.00001 0.00002 0.00002 2.20619 A48 2.11524 0.00000 0.00001 0.00000 0.00001 2.11525 A49 2.09641 0.00000 0.00000 0.00001 0.00001 2.09642 A50 2.07153 0.00000 0.00000 -0.00001 -0.00002 2.07151 A51 2.11042 0.00000 0.00000 0.00001 0.00001 2.11043 A52 2.09821 0.00000 0.00001 0.00001 0.00002 2.09822 A53 2.07443 0.00000 -0.00001 -0.00002 -0.00003 2.07441 A54 2.09173 0.00000 0.00000 0.00000 0.00001 2.09174 A55 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A56 2.09326 0.00000 0.00000 0.00000 -0.00001 2.09326 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09693 0.00000 0.00000 0.00001 0.00001 2.09694 A59 2.09070 0.00000 -0.00001 -0.00001 -0.00002 2.09068 A60 2.09181 0.00000 0.00000 0.00001 0.00001 2.09182 A61 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A62 2.09833 0.00000 0.00000 -0.00001 -0.00001 2.09832 A63 2.11014 0.00000 0.00000 0.00000 0.00000 2.11014 A64 2.08362 0.00000 0.00000 0.00001 0.00001 2.08363 A65 2.08940 0.00000 0.00000 -0.00001 -0.00002 2.08938 A66 2.10485 0.00001 0.00002 -0.00001 0.00001 2.10486 A67 2.13956 -0.00001 -0.00002 0.00001 -0.00001 2.13955 A68 2.03871 0.00000 0.00000 0.00000 0.00000 2.03872 A69 2.09410 0.00000 0.00000 0.00000 -0.00001 2.09409 A70 2.09055 0.00000 0.00000 -0.00001 0.00000 2.09055 A71 2.09854 0.00000 0.00000 0.00001 0.00001 2.09855 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07502 0.00000 0.00000 0.00000 -0.00001 2.07502 A74 2.14028 0.00000 0.00000 0.00000 0.00001 2.14029 A75 2.06041 0.00000 0.00000 0.00000 0.00000 2.06040 A76 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A77 2.12071 0.00000 0.00000 0.00000 0.00000 2.12071 A78 2.08086 0.00000 0.00000 0.00000 0.00000 2.08085 A79 2.12035 0.00000 0.00000 0.00001 0.00001 2.12036 A80 2.08198 0.00000 0.00000 -0.00001 -0.00001 2.08197 A81 2.08064 0.00000 -0.00001 0.00000 -0.00001 2.08063 A82 2.05053 0.00000 0.00001 0.00000 0.00000 2.05054 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15202 A84 3.14145 0.00000 -0.00004 0.00002 -0.00002 3.14142 A85 3.14184 0.00000 -0.00006 0.00006 0.00000 3.14184 D1 0.00103 0.00000 0.00000 0.00001 0.00001 0.00104 D2 3.11443 0.00000 0.00000 -0.00003 -0.00002 3.11441 D3 0.00601 0.00000 0.00000 -0.00003 -0.00004 0.00597 D4 -3.11469 0.00000 -0.00003 -0.00005 -0.00008 -3.11477 D5 1.27632 0.00000 -0.00010 0.00012 0.00002 1.27634 D6 -0.82395 0.00000 -0.00009 0.00013 0.00004 -0.82392 D7 -2.92375 0.00000 -0.00009 0.00014 0.00005 -2.92370 D8 0.00007 0.00000 -0.00001 -0.00007 -0.00008 -0.00002 D9 3.12557 0.00000 -0.00001 -0.00002 -0.00002 3.12555 D10 -0.00059 0.00000 -0.00001 -0.00002 -0.00003 -0.00062 D11 -3.13143 0.00000 0.00000 0.00003 0.00003 -3.13140 D12 -3.12433 0.00000 -0.00002 -0.00008 -0.00010 -3.12443 D13 0.02801 0.00000 -0.00001 -0.00003 -0.00004 0.02797 D14 -1.53485 0.00000 0.00013 -0.00003 0.00009 -1.53476 D15 2.60477 0.00000 0.00014 -0.00005 0.00009 2.60486 D16 0.56821 0.00000 0.00014 -0.00005 0.00009 0.56831 D17 1.58708 0.00000 0.00013 0.00003 0.00016 1.58725 D18 -0.55649 0.00000 0.00015 0.00001 0.00016 -0.55633 D19 -2.59304 0.00000 0.00014 0.00002 0.00016 -2.59288 D20 0.00048 0.00001 0.00003 0.00014 0.00018 0.00065 D21 3.13448 0.00000 -0.00001 -0.00001 -0.00002 3.13446 D22 -0.00081 -0.00001 -0.00004 -0.00016 -0.00020 -0.00101 D23 -3.13468 0.00000 0.00000 0.00000 0.00000 -3.13468 D24 0.00081 0.00001 0.00003 0.00010 0.00013 0.00094 D25 3.13119 0.00000 0.00002 0.00005 0.00006 3.13126 D26 -0.00779 0.00000 0.00001 0.00001 0.00002 -0.00778 D27 -3.12081 0.00000 0.00000 0.00005 0.00005 -3.12075 D28 0.01272 0.00000 -0.00001 -0.00004 -0.00005 0.01268 D29 -3.14111 0.00000 -0.00001 -0.00003 -0.00004 -3.14114 D30 0.94545 0.00000 -0.00001 0.00004 0.00003 0.94548 D31 3.05602 0.00000 -0.00002 0.00003 0.00001 3.05603 D32 -1.10804 0.00000 -0.00004 0.00005 0.00001 -1.10803 D33 3.07048 0.00000 -0.00002 0.00006 0.00003 3.07051 D34 -1.10214 0.00000 -0.00003 0.00004 0.00001 -1.10213 D35 1.01699 0.00000 -0.00005 0.00006 0.00000 1.01699 D36 -1.12713 0.00000 -0.00002 0.00003 0.00000 -1.12713 D37 0.98344 0.00000 -0.00003 0.00001 -0.00002 0.98342 D38 3.10256 0.00000 -0.00005 0.00003 -0.00002 3.10254 D39 -1.06264 0.00000 -0.00001 0.00006 0.00005 -1.06259 D40 1.07324 0.00000 -0.00001 0.00002 0.00001 1.07325 D41 3.13694 0.00000 0.00000 0.00003 0.00003 3.13698 D42 3.11415 0.00000 -0.00002 0.00008 0.00006 3.11421 D43 -1.03316 0.00000 -0.00002 0.00004 0.00002 -1.03314 D44 1.03055 0.00000 -0.00001 0.00005 0.00004 1.03059 D45 1.00149 0.00000 0.00000 0.00004 0.00004 1.00153 D46 3.13737 0.00000 0.00001 0.00000 0.00001 3.13738 D47 -1.08211 0.00000 0.00001 0.00001 0.00003 -1.08208 D48 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D49 -3.13792 0.00000 0.00000 -0.00001 -0.00002 -3.13794 D50 2.07361 0.00000 0.00003 0.00000 0.00003 2.07364 D51 -1.05615 0.00000 0.00003 -0.00002 0.00001 -1.05614 D52 -2.10422 0.00000 0.00000 0.00002 0.00002 -2.10420 D53 1.04921 0.00000 -0.00001 0.00000 0.00000 1.04921 D54 1.01124 0.00000 0.00001 -0.00001 0.00000 1.01124 D55 3.10528 0.00000 0.00000 -0.00002 -0.00002 3.10526 D56 -1.08951 0.00000 0.00001 0.00000 0.00001 -1.08950 D57 -1.13825 0.00000 0.00000 0.00000 0.00001 -1.13825 D58 0.95578 0.00000 0.00000 -0.00001 -0.00001 0.95577 D59 3.04418 0.00000 0.00001 0.00001 0.00002 3.04420 D60 3.08507 0.00000 -0.00001 0.00002 0.00001 3.08508 D61 -1.10408 0.00000 -0.00001 0.00001 0.00000 -1.10408 D62 0.98433 0.00000 0.00000 0.00002 0.00002 0.98435 D63 2.35962 0.00000 0.00002 -0.00012 -0.00011 2.35952 D64 -0.81311 0.00000 0.00002 -0.00017 -0.00015 -0.81325 D65 -1.76468 0.00000 0.00001 -0.00013 -0.00012 -1.76479 D66 1.34578 0.00000 0.00002 -0.00018 -0.00016 1.34562 D67 0.30063 0.00000 0.00002 -0.00014 -0.00012 0.30051 D68 -2.87210 0.00000 0.00002 -0.00018 -0.00016 -2.87226 D69 -0.01168 0.00000 0.00001 0.00005 0.00005 -0.01163 D70 -3.14006 0.00000 0.00001 0.00004 0.00004 -3.14001 D71 3.10681 0.00000 0.00004 0.00007 0.00010 3.10691 D72 -0.02157 0.00000 0.00004 0.00006 0.00009 -0.02147 D73 2.88597 0.00000 0.00023 0.00064 0.00087 2.88684 D74 -0.25746 0.00000 0.00023 0.00062 0.00085 -0.25660 D75 -0.26952 0.00000 0.00023 0.00065 0.00089 -0.26864 D76 2.87024 0.00000 0.00023 0.00063 0.00086 2.87110 D77 3.13083 0.00000 0.00001 0.00002 0.00003 3.13086 D78 -0.02798 0.00000 0.00002 0.00005 0.00007 -0.02791 D79 -0.00896 0.00000 0.00001 0.00004 0.00005 -0.00891 D80 3.11541 0.00000 0.00002 0.00007 0.00009 3.11550 D81 -3.13383 0.00000 -0.00001 -0.00001 -0.00002 -3.13385 D82 -0.00100 0.00000 0.00000 -0.00001 -0.00001 -0.00101 D83 0.00597 0.00000 -0.00001 -0.00003 -0.00004 0.00594 D84 3.13880 0.00000 0.00000 -0.00003 -0.00003 3.13877 D85 0.00592 0.00000 -0.00001 -0.00002 -0.00003 0.00589 D86 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D87 -3.11868 0.00000 -0.00002 -0.00005 -0.00007 -3.11875 D88 0.01410 0.00000 -0.00001 -0.00004 -0.00004 0.01406 D89 3.13864 0.00000 0.00001 0.00001 0.00002 3.13866 D90 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D91 0.00584 0.00000 0.00000 -0.00001 -0.00001 0.00583 D92 -3.13259 0.00000 -0.00001 -0.00002 -0.00003 -3.13262 D93 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D94 0.00361 0.00000 -0.00001 -0.00001 -0.00001 0.00359 D95 -0.00315 0.00000 0.00000 0.00001 0.00001 -0.00313 D96 -3.14115 0.00000 0.00000 0.00001 0.00001 -3.14114 D97 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D98 -3.13281 0.00000 0.00000 0.00001 0.00000 -3.13281 D99 3.13798 0.00000 0.00000 0.00001 0.00001 3.13800 D100 0.00518 0.00000 0.00000 0.00001 0.00001 0.00519 D101 -3.13033 0.00000 0.00000 -0.00002 -0.00003 -3.13035 D102 0.01217 0.00000 -0.00001 -0.00004 -0.00005 0.01212 D103 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00009 D104 -3.14060 0.00000 0.00000 -0.00002 -0.00003 -3.14063 D105 -0.00836 0.00000 0.00003 0.00000 0.00003 -0.00833 D106 3.13102 0.00000 0.00000 0.00002 0.00002 3.13105 D107 -3.13854 0.00000 0.00002 -0.00001 0.00001 -3.13853 D108 0.00084 0.00000 -0.00001 0.00001 0.00000 0.00085 D109 3.14075 0.00000 0.00000 0.00001 0.00001 3.14076 D110 -0.00097 0.00000 0.00001 0.00000 0.00001 -0.00096 D111 -0.00174 0.00000 0.00000 0.00002 0.00003 -0.00172 D112 3.13972 0.00000 0.00001 0.00002 0.00003 3.13975 D113 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D114 0.00069 0.00000 0.00000 -0.00001 0.00000 0.00068 D115 0.00089 0.00000 -0.00001 0.00001 0.00000 0.00089 D116 -3.14078 0.00000 -0.00001 0.00000 0.00000 -3.14078 D117 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D120 0.00065 0.00000 -0.00001 0.00001 0.00000 0.00065 D121 3.13850 0.00000 -0.00003 0.00002 -0.00001 3.13849 D122 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00092 D123 -0.00361 0.00000 -0.00002 0.00001 -0.00001 -0.00362 D124 3.14015 0.00000 0.00001 -0.00001 0.00000 3.14015 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003128 0.000006 NO RMS Displacement 0.000480 0.000004 NO Predicted change in Energy=-1.089247D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977482 7.980877 6.709521 2 9 0 -1.988785 10.825295 2.785820 3 9 0 2.389460 9.335417 -0.082565 4 8 0 1.104633 8.426073 4.471486 5 7 0 1.120814 11.247888 5.074877 6 7 0 2.167800 10.973062 5.901371 7 7 0 2.657846 12.735271 4.556462 8 7 0 -0.490628 7.369369 6.505445 9 7 0 3.756888 4.162244 12.007930 10 6 0 3.057219 11.889946 5.549202 11 6 0 1.435789 12.297724 4.285618 12 6 0 -0.094570 10.449236 5.110544 13 6 0 -0.041358 9.199394 4.173778 14 6 0 -1.346539 8.339908 4.380826 15 6 0 -1.372637 7.107580 3.452583 16 6 0 -1.471458 7.890329 5.817899 17 6 0 -2.190679 7.269589 8.071857 18 6 0 -0.870420 7.016641 7.791319 19 6 0 2.973644 4.647211 11.295886 20 6 0 0.117662 6.414009 8.703562 21 6 0 -0.127693 6.322241 10.085843 22 6 0 0.801392 5.742175 10.937992 23 6 0 2.010190 5.243378 10.420410 24 6 0 2.270463 5.335547 9.042536 25 6 0 1.331596 5.915028 8.198847 26 6 0 0.081472 9.646374 2.713662 27 6 0 1.194897 9.281512 1.948144 28 6 0 1.299588 9.705085 0.629381 29 6 0 0.332174 10.490251 0.016047 30 6 0 -0.783167 10.861820 0.766075 31 6 0 -0.885270 10.438361 2.084037 32 1 0 4.024061 11.955137 6.029709 33 1 0 0.755956 12.706110 3.551749 34 1 0 0.927334 7.980879 5.324787 35 1 0 -2.204291 8.974196 4.145628 36 1 0 -2.741359 7.064655 8.977800 37 1 0 -1.044926 6.720872 10.505002 38 1 0 0.601710 5.679837 12.001883 39 1 0 3.201635 4.951275 8.641040 40 1 0 1.531042 5.977523 7.135891 41 1 0 1.971120 8.669053 2.386822 42 1 0 0.449683 10.800144 -1.015791 43 1 0 -1.571939 11.473191 0.342902 44 1 0 -0.935091 11.089170 4.840597 45 1 0 -0.221846 10.125422 6.143645 46 1 0 -0.494073 6.482114 3.625328 47 1 0 -2.268398 6.510758 3.642434 48 1 0 -1.382823 7.413837 2.404135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.946076 0.000000 3 F 8.761922 5.442095 0.000000 4 O 4.676609 4.262273 4.818409 0.000000 5 N 5.490124 3.884324 5.645017 2.885651 0.000000 6 N 6.006680 5.196700 6.207939 3.108383 1.361911 7 N 7.680941 5.326760 5.757744 4.581362 2.200802 8 N 2.569053 5.293723 7.454001 2.792574 4.436911 9 N 9.381195 12.745835 13.221635 9.056085 10.257800 10 C 7.283185 5.850805 6.219994 4.119767 2.094489 11 C 6.632303 4.018102 5.363373 3.890230 1.350664 12 C 4.118338 3.022220 5.863393 2.437144 1.454743 13 C 4.066400 2.891791 4.903451 1.414196 2.521696 14 C 2.865606 3.022197 5.905132 2.454362 3.876324 15 C 3.734410 3.826959 5.622624 2.985541 5.098165 16 C 1.752512 4.251488 7.197947 2.955689 4.306409 17 C 1.726542 6.373852 9.578095 5.015896 5.981199 18 C 2.557293 6.388396 8.831851 4.112010 5.408098 19 C 8.219730 11.628226 12.320296 8.021561 9.257585 20 C 4.001398 7.675690 9.533715 4.788839 6.126994 21 C 4.719313 8.776759 10.900084 6.120927 7.136565 22 C 6.096855 10.004054 11.699830 7.007922 8.049287 23 C 6.792751 10.268230 11.278347 6.807296 8.088254 24 C 6.323105 9.350135 9.963965 5.639593 7.212475 25 C 5.005395 8.027236 9.022191 4.500009 6.184094 26 C 5.300752 2.383491 3.639009 2.371906 3.036513 27 C 6.463058 3.636042 2.356622 2.665929 3.694399 28 C 7.631141 4.088826 1.353271 4.054090 4.708995 29 C 7.877397 3.629153 2.361311 4.970760 5.175686 30 C 6.959842 2.352492 3.621555 4.819411 4.726518 31 C 5.640185 1.363805 4.078542 3.702557 3.691183 32 H 8.079510 6.924859 6.847974 4.837913 3.136996 33 H 6.799847 3.414340 5.219018 4.391607 2.139965 34 H 4.143076 4.800084 5.762989 0.978650 3.282261 35 H 2.856231 2.306965 6.253851 3.369808 4.133945 36 H 2.457703 7.283501 10.657011 6.078814 6.902799 37 H 4.441628 8.793345 11.433609 6.628094 7.393955 38 H 6.790765 10.868404 12.751203 8.031290 8.902588 39 H 7.147779 9.784077 9.797021 5.818662 7.529587 40 H 4.951970 7.403593 8.007400 3.643663 5.673872 41 H 6.606662 4.526525 2.591703 2.270608 3.820870 42 H 8.909219 4.516526 2.603664 6.014597 6.143869 43 H 7.396327 2.561519 4.521480 5.787415 5.449153 44 H 4.162418 2.324222 6.194014 3.374730 2.075289 45 H 3.537346 3.858352 6.797700 2.728269 2.050593 46 H 4.233894 4.669278 5.495868 2.655338 5.236569 47 H 3.474345 4.407629 6.599239 3.966497 5.998254 48 H 4.626102 3.485817 4.909813 3.389101 5.301039 6 7 8 9 10 6 N 0.000000 7 N 2.270310 0.000000 8 N 4.518710 6.519534 0.000000 9 N 9.284530 11.411795 7.655350 0.000000 10 C 1.325053 1.363673 5.825567 10.095647 0.000000 11 C 2.213872 1.325982 5.738240 11.454590 2.095701 12 C 2.453186 3.620602 3.404142 10.096233 3.493113 13 C 3.318261 4.464815 2.997917 10.058503 4.328052 14 C 4.647165 5.948544 2.487677 10.083182 5.775895 15 C 5.785603 7.009583 3.188485 10.401008 6.847660 16 C 4.770158 6.489672 1.306195 8.919120 6.047979 17 C 6.117439 8.108013 2.313823 7.779577 7.433163 18 C 5.334412 7.457593 1.386409 6.880361 6.648499 19 C 8.352638 10.532629 6.508429 1.164333 9.246003 20 C 5.730646 7.975545 2.472741 5.406779 6.969710 21 C 6.664025 8.914047 3.747993 4.842517 7.856470 22 C 7.388964 9.647473 4.895360 3.517940 8.480737 23 C 7.299029 9.535922 5.108902 2.596156 8.306732 24 C 6.454381 8.662035 4.265781 3.518474 7.468770 25 C 5.617948 7.844847 2.881531 4.843903 6.760033 26 C 4.034148 4.424353 4.459783 11.400341 4.682838 27 C 4.408615 4.568588 5.221712 11.574540 4.820766 28 C 5.491396 5.142846 6.571801 12.893129 5.662819 29 C 6.183823 5.573530 7.247703 13.984906 6.324620 30 C 5.923837 5.451370 6.724817 13.851921 6.219639 31 C 4.917233 4.893093 5.396601 12.626279 5.445887 32 H 2.103959 2.155367 6.452751 9.825461 1.081628 33 H 3.243067 2.151159 6.225680 12.389925 3.154639 34 H 3.290040 5.117543 1.943840 8.200777 4.457306 35 H 5.117937 6.160751 3.328791 10.977537 6.176982 36 H 6.988555 8.991971 3.357258 7.735172 8.286267 37 H 7.042453 9.234102 4.089529 5.644713 8.252689 38 H 8.227218 10.461412 5.853080 3.501182 9.286122 39 H 6.696007 8.807388 4.903137 3.502402 7.597728 40 H 5.185066 7.320540 2.534137 5.655651 6.309006 41 H 4.207041 4.659728 4.971160 10.773393 4.642673 42 H 7.129443 6.298469 8.320060 14.987215 7.147450 43 H 6.718062 6.102296 7.482481 14.762087 6.979136 44 H 3.281259 3.962270 4.099534 11.016698 4.133026 45 H 2.547077 4.197987 2.792663 9.261730 3.770832 46 H 5.695134 7.064246 3.013687 9.680933 6.749638 47 H 6.685417 7.990488 3.477716 10.573604 7.805999 48 H 6.124187 7.019771 4.197468 11.367601 7.045635 11 12 13 14 15 11 C 0.000000 12 C 2.537599 0.000000 13 C 3.434257 1.562839 0.000000 14 C 4.838876 2.559137 1.576415 0.000000 15 C 5.959765 3.943216 2.582268 1.543032 0.000000 16 C 5.497736 2.990681 2.542041 1.510928 2.493427 17 C 7.264229 4.824230 4.851675 3.934700 4.693946 18 C 6.745248 4.423935 4.305619 3.689063 4.368652 19 C 10.489958 9.018641 8.974243 8.950868 9.298439 20 C 7.474877 5.407205 5.320019 4.953687 5.502254 21 C 8.473104 6.464270 6.575559 6.172826 6.794614 22 C 9.361184 7.544423 7.643113 7.372805 7.913411 23 C 9.366398 7.728236 7.673286 7.571836 7.966767 24 C 8.473303 6.870499 6.631639 6.621210 6.903611 25 C 7.487525 5.668386 5.373383 5.256400 5.591250 26 C 3.366730 2.533894 1.531932 2.554507 3.017600 27 C 3.823526 3.609304 2.547256 3.641903 3.685315 28 C 4.484239 4.751658 3.823167 4.789471 4.675284 29 C 4.765938 5.112504 4.369504 5.147169 5.114550 30 C 4.401451 4.418009 3.863467 4.443406 4.653936 31 C 3.700203 3.128110 2.571817 3.145078 3.633806 32 H 3.139804 4.480593 5.250354 6.680721 7.698358 33 H 1.080516 2.871710 3.649615 4.916460 5.990349 34 H 4.469178 2.680107 1.935966 2.488065 3.091547 35 H 4.931087 2.749132 2.174808 1.092418 2.157827 36 H 8.176194 5.780705 5.909801 4.970308 5.692387 37 H 8.714124 6.626013 6.872745 6.341749 7.070611 38 H 10.199650 8.409668 8.606976 8.303743 8.889714 39 H 8.721137 7.318261 6.965626 7.093529 7.245254 40 H 6.933836 5.171157 4.650485 4.631600 4.824431 41 H 4.130286 3.854191 2.743089 3.884746 3.841192 42 H 5.596435 6.160465 5.452994 6.196988 6.076368 43 H 5.027055 5.095244 4.710461 5.115965 5.363618 44 H 2.718396 1.090350 2.194234 2.817645 4.239232 45 H 3.304378 1.090116 2.184143 2.749641 4.203986 46 H 6.162927 4.254823 2.808800 2.179191 1.092210 47 H 6.900990 4.732069 3.531402 2.177346 1.092990 48 H 5.944486 4.265899 2.849453 2.183170 1.092310 16 17 18 19 20 16 C 0.000000 17 C 2.446001 0.000000 18 C 2.240304 1.373233 0.000000 19 C 7.764347 6.628836 5.716031 0.000000 20 C 3.609968 2.541556 1.473654 4.242447 0.000000 21 C 4.741303 3.034719 2.509716 3.726691 1.406884 22 C 5.999647 4.415905 3.784279 2.458803 2.431363 23 C 6.349120 5.221928 4.284214 1.431823 2.810624 24 C 5.561220 4.958278 3.775813 2.458832 2.431571 25 C 4.174667 3.775895 2.495697 3.727644 1.406185 26 C 3.889932 6.286655 5.796912 10.344605 6.806496 27 C 4.901004 7.280784 6.598323 10.583995 7.417457 28 C 6.155709 8.573450 7.951730 11.923040 8.798893 29 C 6.608644 9.035127 8.600410 12.975101 9.598681 30 C 5.901223 8.261940 8.009186 12.791087 9.143206 31 C 4.558268 6.899217 6.654431 11.544990 7.811491 32 H 6.838731 8.046596 7.172722 9.068725 7.287903 33 H 5.769624 7.659621 7.279362 11.394545 8.157152 34 H 2.450625 4.215962 3.200852 7.138259 3.811399 35 H 2.123276 4.280320 4.347677 9.831582 5.720208 36 H 3.504192 1.079805 2.215955 6.624109 2.944919 37 H 4.849586 2.744820 2.735325 4.590694 2.165863 38 H 6.886650 5.076401 4.656507 2.681570 3.413536 39 H 6.200481 5.897084 4.644286 2.681910 3.413853 40 H 3.796174 4.049281 2.697475 4.599607 2.155401 41 H 4.922402 7.183223 6.325615 9.826072 6.958572 42 H 7.671840 10.100578 9.675885 13.993082 10.668375 43 H 6.543897 8.819855 8.708150 13.682989 9.917192 44 H 3.387534 5.158172 5.029556 9.922086 6.155316 45 H 2.581333 3.968638 3.577708 8.171141 4.521396 46 H 2.783113 4.823920 4.216970 8.615648 5.115400 47 H 2.696475 4.494625 4.407211 9.461878 5.596218 48 H 3.447998 5.726824 5.426055 10.280869 6.552396 21 22 23 24 25 21 C 0.000000 22 C 1.387744 0.000000 23 C 2.417938 1.406372 0.000000 24 C 2.795212 2.432338 1.405266 0.000000 25 C 2.419939 2.795337 2.418045 1.388913 0.000000 26 C 8.089664 9.132396 9.082967 7.964267 6.750778 27 C 8.759491 9.669494 9.420749 8.188887 7.100929 28 C 10.144232 11.055329 10.783136 9.529776 8.465363 29 C 10.908006 11.918610 11.772688 10.573809 9.428135 30 C 10.387276 11.497369 11.514161 10.409811 9.175461 31 C 9.030242 10.163243 10.240442 9.187931 7.922496 32 H 8.088189 8.548551 8.269319 7.481391 6.959701 33 H 9.177636 10.151603 10.219783 9.314917 8.248981 34 H 5.150905 6.044479 5.884884 4.756409 3.562498 35 H 6.828710 8.100389 8.429338 7.565903 6.187859 36 H 2.934312 4.259388 5.289176 5.302109 4.303182 37 H 1.084396 2.134061 3.394684 3.879399 3.408165 38 H 2.148469 1.084261 2.162260 3.414821 3.879578 39 H 3.879618 3.415067 2.161255 1.084411 2.149744 40 H 3.401831 3.878627 3.399502 2.143402 1.083310 41 H 8.317901 9.113582 8.733573 7.449859 6.463225 42 H 11.984626 12.984594 12.810133 11.590815 10.466694 43 H 11.114991 12.277344 12.377333 11.318938 10.051844 44 H 7.133590 8.293609 8.601295 7.812557 6.571717 45 H 5.478501 6.576141 6.863458 6.128464 4.936037 46 H 6.472870 7.463296 7.347036 6.188975 4.956988 47 H 6.792325 7.952326 8.115018 7.151467 5.837444 48 H 7.859744 8.966157 8.971293 7.857109 6.572153 26 27 28 29 30 26 C 0.000000 27 C 1.399592 0.000000 28 C 2.414845 1.389068 0.000000 29 C 2.837624 2.436871 1.388724 0.000000 30 C 2.453163 2.794173 2.386334 1.394487 0.000000 31 C 1.399379 2.384086 2.725311 2.400301 1.388080 32 H 5.645401 5.640178 6.453605 7.206944 7.211839 33 H 3.243348 3.806848 4.223970 4.194141 3.678354 34 H 3.210503 3.628354 5.015805 5.902024 5.657517 35 H 2.779760 4.059293 5.017505 5.077945 4.123602 36 H 7.339828 8.356113 9.643506 10.074440 9.256641 37 H 8.398351 9.208338 10.579705 11.230441 10.585965 38 H 10.113115 10.695868 12.084016 12.917933 12.450470 39 H 8.180048 8.220268 9.508058 10.644462 10.622065 40 H 5.926030 6.159712 7.502197 8.514352 8.353830 41 H 2.152382 1.081696 2.147770 3.409323 3.875713 42 H 3.921171 3.412697 2.151298 1.083758 2.167665 43 H 3.419288 3.877582 3.384367 2.167638 1.083979 44 H 2.763858 4.021289 4.964254 5.024038 4.083687 45 H 3.476532 4.507946 5.735726 6.163400 5.456705 46 H 3.342892 3.674533 4.751889 5.456625 5.238390 47 H 4.026983 4.747853 5.657979 5.979132 5.423199 48 H 2.687786 3.215708 3.949037 4.255409 3.864119 31 32 33 34 35 31 C 0.000000 32 H 6.478461 0.000000 33 H 3.160774 4.169502 0.000000 34 H 4.452776 5.087372 5.049836 0.000000 35 H 2.851974 7.157383 4.800306 3.490584 0.000000 36 H 7.896261 8.853189 8.573171 5.257688 5.223473 37 H 9.206403 8.551047 9.349544 5.684369 6.845672 38 H 11.100375 9.314437 10.990772 7.069966 8.969235 39 H 9.476561 7.519941 9.592690 5.034727 8.100411 40 H 7.159530 6.570438 7.662945 2.767309 5.645745 41 H 3.373588 5.318227 4.373958 3.192916 4.540988 42 H 3.394396 7.984313 4.958723 6.955526 6.084235 43 H 2.138676 7.992950 4.151612 6.577370 4.594080 44 H 2.832783 5.172724 2.671192 3.655755 2.562609 45 H 4.125346 4.624777 3.786024 2.567140 3.040967 46 H 4.263860 7.493233 6.348710 2.674856 3.066925 47 H 4.446089 8.656522 6.894732 3.899265 2.515123 48 H 3.081845 7.937417 5.822333 3.766773 2.478373 36 37 38 39 40 36 H 0.000000 37 H 2.308336 0.000000 38 H 4.715814 2.456789 0.000000 39 H 6.316563 4.963780 4.311111 0.000000 40 H 4.777855 4.305704 4.962877 2.471748 0.000000 41 H 8.259694 8.876755 10.161697 7.379111 5.476464 42 H 11.135910 12.312716 13.989299 11.620538 9.532940 43 H 9.765459 11.230785 13.199224 11.583674 9.272301 44 H 6.047791 7.153990 9.105309 8.320434 6.122020 45 H 4.873261 5.593733 7.400028 6.687974 4.611099 46 H 5.834262 6.905820 8.485933 6.415535 4.084086 47 H 5.384852 6.973942 8.877405 7.572273 5.188865 48 H 6.721653 8.137470 9.952984 8.122836 5.739610 41 42 43 44 45 41 H 0.000000 42 H 4.293495 0.000000 43 H 4.959241 2.527053 0.000000 44 H 4.508220 6.024817 4.558761 0.000000 45 H 4.587356 7.222446 6.106378 1.770724 0.000000 46 H 3.520479 6.409059 6.070170 4.785012 4.437310 47 H 4.920194 6.890998 5.999809 4.916824 4.848734 48 H 3.581173 5.149859 4.556622 4.432255 4.762825 46 47 48 46 H 0.000000 47 H 1.774639 0.000000 48 H 1.774626 1.770079 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268448 0.0712133 0.0648114 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0118532945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.000852 -0.000031 0.000134 Rot= 1.000000 0.000004 -0.000010 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3696. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1407 618. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3696. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3318 3030. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445357 A.U. after 6 cycles NFock= 6 Conv=0.60D-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 0.000007495 0.000001626 0.000001865 2 9 0.000000398 0.000002544 0.000003659 3 9 -0.000005270 0.000000344 0.000001814 4 8 0.000003111 0.000004958 0.000005919 5 7 0.000005954 -0.000003983 0.000004401 6 7 -0.000002104 -0.000008624 -0.000003688 7 7 0.000006930 -0.000009109 -0.000005676 8 7 0.000010298 -0.000006901 -0.000000202 9 7 0.000004983 -0.000006496 0.000001481 10 6 0.000000688 0.000012231 0.000003059 11 6 0.000000044 0.000003785 -0.000004365 12 6 0.000000739 0.000009651 -0.000001557 13 6 0.000001946 -0.000003989 0.000003154 14 6 0.000000503 0.000002316 -0.000001952 15 6 -0.000000952 -0.000002336 -0.000002502 16 6 -0.000024243 0.000008586 0.000000309 17 6 0.000002969 0.000000572 0.000005755 18 6 -0.000004583 0.000002347 0.000001632 19 6 -0.000008548 0.000002368 -0.000008093 20 6 -0.000001152 0.000000428 -0.000001404 21 6 -0.000001426 -0.000001054 0.000004700 22 6 -0.000004474 0.000000630 0.000004591 23 6 0.000004556 -0.000004192 -0.000002102 24 6 0.000002464 -0.000003247 -0.000003322 25 6 0.000003287 -0.000000181 -0.000003575 26 6 0.000000857 -0.000000327 -0.000002445 27 6 -0.000004890 0.000000867 0.000003271 28 6 0.000004919 -0.000000855 -0.000008912 29 6 -0.000003296 0.000001056 0.000003333 30 6 -0.000003862 0.000003192 0.000001509 31 6 0.000000475 0.000000681 -0.000004547 32 1 0.000000949 -0.000005010 -0.000000755 33 1 0.000004274 -0.000000821 0.000002772 34 1 -0.000002896 -0.000001690 -0.000006081 35 1 0.000001840 -0.000002533 0.000001587 36 1 0.000000409 0.000002868 -0.000000649 37 1 0.000003622 -0.000002152 -0.000000191 38 1 0.000000712 -0.000000665 -0.000002374 39 1 -0.000002229 -0.000001900 -0.000002421 40 1 -0.000000919 -0.000002442 0.000001478 41 1 -0.000001775 -0.000001363 -0.000000304 42 1 -0.000000879 0.000000331 0.000000748 43 1 0.000001461 0.000001114 0.000002063 44 1 0.000001557 -0.000001256 0.000007528 45 1 0.000002374 -0.000001132 -0.000002956 46 1 -0.000004401 0.000002146 -0.000000456 47 1 0.000000234 0.000006020 0.000001030 48 1 -0.000002149 0.000001597 0.000002872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024243 RMS 0.000004306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010987 RMS 0.000002133 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.13D-08 DEPred=-1.09D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.86D-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 --- 0.00088 0.00231 0.00252 0.00413 0.00660 Eigenvalues --- 0.00905 0.00916 0.01221 0.01514 0.01577 Eigenvalues --- 0.01738 0.01809 0.01915 0.02008 0.02021 Eigenvalues --- 0.02082 0.02090 0.02115 0.02129 0.02130 Eigenvalues --- 0.02141 0.02161 0.02163 0.02166 0.02188 Eigenvalues --- 0.02189 0.02196 0.02216 0.02229 0.02234 Eigenvalues --- 0.02292 0.02436 0.02448 0.03019 0.04338 Eigenvalues --- 0.04485 0.04707 0.05071 0.05366 0.05527 Eigenvalues --- 0.05552 0.05676 0.05947 0.06615 0.06697 Eigenvalues --- 0.07347 0.08388 0.08466 0.09718 0.12731 Eigenvalues --- 0.15639 0.15788 0.15929 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16024 0.16102 0.16409 0.17366 0.18138 Eigenvalues --- 0.18764 0.19116 0.20280 0.22004 0.22192 Eigenvalues --- 0.22453 0.22861 0.23160 0.23484 0.23718 Eigenvalues --- 0.24122 0.24371 0.24586 0.24827 0.24975 Eigenvalues --- 0.25036 0.25100 0.25180 0.25772 0.26036 Eigenvalues --- 0.26767 0.28231 0.28745 0.29027 0.29786 Eigenvalues --- 0.31338 0.32036 0.33308 0.34367 0.34466 Eigenvalues --- 0.34563 0.34806 0.34930 0.35137 0.35347 Eigenvalues --- 0.35379 0.35390 0.35434 0.35474 0.35500 Eigenvalues --- 0.35712 0.35833 0.35933 0.35983 0.36713 Eigenvalues --- 0.37774 0.38324 0.40945 0.41262 0.41876 Eigenvalues --- 0.42419 0.42884 0.44797 0.45234 0.45916 Eigenvalues --- 0.45988 0.46170 0.46387 0.46708 0.47131 Eigenvalues --- 0.47422 0.48111 0.48811 0.49744 0.50951 Eigenvalues --- 0.51602 0.52430 0.53053 0.54277 0.58597 Eigenvalues --- 0.62532 0.65403 1.26902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.68126387D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20453 0.04276 -0.28126 -0.01931 0.05327 Iteration 1 RMS(Cart)= 0.00058776 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31177 -0.00001 0.00001 -0.00001 0.00000 3.31177 R2 3.26269 0.00000 0.00001 0.00000 0.00000 3.26269 R3 2.57722 0.00000 0.00000 0.00000 0.00001 2.57722 R4 2.55731 0.00000 0.00000 0.00001 0.00000 2.55731 R5 2.67244 0.00000 0.00000 0.00000 0.00000 2.67244 R6 1.84938 0.00000 0.00001 0.00000 0.00001 1.84939 R7 2.57364 0.00000 0.00000 0.00000 0.00000 2.57364 R8 2.55239 0.00000 0.00000 0.00000 0.00000 2.55239 R9 2.74907 0.00000 -0.00001 0.00000 -0.00001 2.74905 R10 2.50399 0.00000 0.00000 0.00001 0.00001 2.50400 R11 2.57697 0.00000 -0.00001 -0.00001 -0.00002 2.57695 R12 2.50574 0.00000 -0.00001 0.00001 0.00000 2.50575 R13 2.46835 0.00001 -0.00001 0.00000 -0.00001 2.46834 R14 2.61993 0.00000 0.00000 0.00001 0.00002 2.61995 R15 2.20027 0.00001 0.00000 0.00000 0.00000 2.20027 R16 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.95334 0.00000 -0.00001 0.00000 -0.00001 2.95333 R19 2.06046 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97899 0.00000 0.00000 -0.00003 -0.00003 2.97896 R22 2.89493 0.00000 0.00001 0.00000 0.00001 2.89494 R23 2.91591 0.00000 0.00001 0.00000 0.00001 2.91592 R24 2.85524 0.00000 0.00000 0.00002 0.00002 2.85526 R25 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R26 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R27 2.06545 0.00000 0.00000 -0.00001 -0.00001 2.06545 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59504 R30 2.04054 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R32 2.70575 0.00000 0.00000 -0.00001 0.00000 2.70575 R33 2.65863 0.00000 0.00000 0.00001 0.00001 2.65864 R34 2.65730 0.00000 0.00000 0.00000 0.00001 2.65731 R35 2.62246 0.00000 -0.00001 -0.00001 -0.00002 2.62244 R36 2.04921 0.00000 0.00000 -0.00001 -0.00001 2.04921 R37 2.65766 0.00000 0.00000 0.00001 0.00001 2.65767 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65557 0.00000 0.00000 0.00000 -0.00001 2.65556 R40 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04716 0.00000 0.00000 -0.00001 -0.00001 2.04715 R43 2.64485 0.00000 0.00000 -0.00001 -0.00001 2.64484 R44 2.64444 0.00000 0.00000 0.00000 0.00000 2.64445 R45 2.62496 0.00000 0.00000 0.00001 0.00001 2.62497 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62431 0.00000 0.00000 0.00000 -0.00001 2.62430 R48 2.63520 0.00000 0.00000 0.00001 0.00001 2.63521 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04800 R50 2.62309 0.00000 0.00000 -0.00001 -0.00001 2.62308 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55934 0.00000 -0.00001 0.00001 0.00000 1.55934 A2 1.86032 0.00000 0.00001 -0.00005 -0.00004 1.86028 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11368 0.00000 0.00003 0.00001 0.00004 2.11372 A5 2.25994 0.00000 -0.00002 -0.00001 -0.00003 2.25991 A6 1.78758 0.00000 0.00000 0.00000 0.00000 1.78759 A7 1.78653 0.00000 0.00001 0.00000 0.00001 1.78654 A8 1.96489 0.00000 0.00001 0.00001 0.00001 1.96490 A9 2.01069 0.00000 0.00000 0.00000 -0.00001 2.01068 A10 2.12191 0.00000 0.00000 -0.00001 -0.00001 2.12189 A11 2.15056 0.00000 0.00000 0.00002 0.00002 2.15058 A12 1.93055 0.00000 0.00000 0.00000 -0.00001 1.93055 A13 2.14591 0.00000 0.00002 0.00002 0.00003 2.14595 A14 2.20666 0.00000 -0.00001 -0.00001 -0.00003 2.20663 A15 1.97785 -0.00001 0.00001 0.00000 0.00001 1.97786 A16 1.89205 0.00000 -0.00001 0.00002 0.00001 1.89206 A17 1.85861 0.00000 0.00002 -0.00001 0.00001 1.85862 A18 1.92539 0.00000 -0.00001 0.00003 0.00002 1.92541 A19 1.91184 0.00000 -0.00001 -0.00003 -0.00004 1.91180 A20 1.89543 0.00000 0.00000 -0.00001 -0.00001 1.89542 A21 1.91635 0.00000 0.00001 -0.00001 -0.00001 1.91635 A22 1.92318 0.00000 0.00000 0.00001 0.00001 1.92319 A23 1.87048 0.00000 0.00001 0.00001 0.00002 1.87050 A24 1.90615 0.00000 0.00000 0.00000 0.00000 1.90615 A25 1.91845 0.00000 0.00000 0.00002 0.00002 1.91847 A26 1.92906 0.00000 0.00000 -0.00003 -0.00003 1.92903 A27 1.95026 0.00000 0.00000 0.00000 0.00000 1.95026 A28 1.93435 0.00000 0.00000 0.00003 0.00003 1.93438 A29 1.88099 0.00000 0.00001 -0.00002 -0.00001 1.88098 A30 1.91042 0.00000 -0.00002 -0.00001 -0.00003 1.91039 A31 1.89749 0.00000 0.00000 -0.00001 0.00000 1.89749 A32 1.88875 0.00000 0.00000 0.00001 0.00001 1.88876 A33 1.92687 0.00000 -0.00002 -0.00001 -0.00002 1.92685 A34 1.92353 0.00000 0.00001 -0.00001 0.00000 1.92353 A35 1.93227 0.00000 0.00001 0.00000 0.00002 1.93229 A36 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A37 1.89639 0.00000 -0.00001 0.00000 -0.00001 1.89638 A38 1.88828 0.00000 0.00000 0.00001 0.00001 1.88829 A39 1.98024 0.00000 0.00000 -0.00001 -0.00001 1.98023 A40 2.14073 0.00001 0.00001 0.00002 0.00004 2.14076 A41 2.16185 -0.00001 -0.00002 -0.00001 -0.00003 2.16182 A42 1.93138 0.00000 0.00001 0.00000 0.00001 1.93139 A43 2.10341 0.00000 -0.00001 -0.00002 -0.00002 2.10339 A44 2.24817 0.00000 0.00000 0.00002 0.00002 2.24818 A45 1.98885 0.00000 -0.00001 -0.00001 -0.00002 1.98884 A46 2.08807 0.00000 -0.00001 0.00000 -0.00001 2.08806 A47 2.20619 0.00000 0.00002 0.00001 0.00003 2.20622 A48 2.11525 0.00000 0.00000 0.00000 0.00001 2.11526 A49 2.09642 0.00000 0.00000 0.00001 0.00001 2.09643 A50 2.07151 0.00000 -0.00001 -0.00001 -0.00002 2.07150 A51 2.11043 0.00000 0.00000 0.00001 0.00001 2.11044 A52 2.09822 0.00000 0.00001 0.00001 0.00002 2.09824 A53 2.07441 0.00000 -0.00001 -0.00002 -0.00003 2.07438 A54 2.09174 0.00000 0.00000 0.00000 0.00000 2.09175 A55 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09325 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09556 A58 2.09694 0.00000 0.00001 0.00000 0.00001 2.09695 A59 2.09068 0.00000 -0.00001 0.00000 -0.00001 2.09067 A60 2.09182 0.00000 0.00001 0.00000 0.00001 2.09183 A61 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A62 2.09832 0.00000 0.00000 -0.00001 -0.00001 2.09831 A63 2.11014 0.00000 0.00000 0.00000 0.00001 2.11015 A64 2.08363 0.00000 0.00001 0.00001 0.00002 2.08364 A65 2.08938 0.00000 -0.00001 -0.00001 -0.00002 2.08936 A66 2.10486 0.00000 0.00001 0.00001 0.00002 2.10489 A67 2.13955 0.00000 -0.00001 -0.00002 -0.00002 2.13952 A68 2.03872 0.00000 0.00000 0.00000 0.00000 2.03872 A69 2.09409 0.00000 0.00000 0.00000 -0.00001 2.09408 A70 2.09055 0.00000 0.00000 0.00000 0.00000 2.09054 A71 2.09855 0.00000 0.00001 0.00001 0.00001 2.09856 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07502 0.00000 -0.00001 0.00000 0.00000 2.07501 A74 2.14029 0.00000 0.00000 0.00000 0.00001 2.14029 A75 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 A76 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A77 2.12071 0.00000 0.00000 0.00000 0.00000 2.12072 A78 2.08085 0.00000 0.00000 0.00000 0.00000 2.08085 A79 2.12036 0.00000 0.00001 0.00000 0.00001 2.12037 A80 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 A81 2.08063 0.00000 0.00000 -0.00001 -0.00002 2.08062 A82 2.05054 0.00000 0.00000 0.00001 0.00001 2.05055 A83 2.15202 0.00000 0.00000 0.00000 0.00000 2.15202 A84 3.14142 0.00000 -0.00002 0.00001 -0.00001 3.14141 A85 3.14184 0.00000 0.00001 -0.00001 -0.00001 3.14184 D1 0.00104 0.00000 0.00000 0.00000 -0.00001 0.00103 D2 3.11441 0.00000 0.00000 -0.00003 -0.00003 3.11439 D3 0.00597 0.00000 -0.00001 0.00000 -0.00002 0.00595 D4 -3.11477 0.00000 -0.00004 -0.00005 -0.00009 -3.11486 D5 1.27634 0.00000 -0.00003 0.00021 0.00018 1.27651 D6 -0.82392 0.00000 -0.00003 0.00021 0.00018 -0.82373 D7 -2.92370 0.00000 -0.00003 0.00023 0.00020 -2.92350 D8 -0.00002 0.00000 -0.00001 0.00006 0.00005 0.00004 D9 3.12555 0.00000 0.00002 0.00004 0.00007 3.12561 D10 -0.00062 0.00000 0.00001 -0.00001 0.00000 -0.00062 D11 -3.13140 0.00000 -0.00001 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0.00000 -0.00001 0.00007 0.00006 -0.00810 D49 -3.13794 0.00000 -0.00002 0.00005 0.00002 -3.13792 D50 2.07364 0.00000 0.00000 0.00007 0.00007 2.07371 D51 -1.05614 0.00000 -0.00001 0.00005 0.00004 -1.05611 D52 -2.10420 0.00000 -0.00001 0.00007 0.00006 -2.10414 D53 1.04921 0.00000 -0.00002 0.00005 0.00002 1.04923 D54 1.01124 0.00000 -0.00001 0.00006 0.00005 1.01129 D55 3.10526 0.00000 -0.00002 0.00006 0.00004 3.10529 D56 -1.08950 0.00000 0.00000 0.00006 0.00006 -1.08943 D57 -1.13825 0.00000 0.00000 0.00003 0.00003 -1.13821 D58 0.95577 0.00000 -0.00001 0.00003 0.00002 0.95579 D59 3.04420 0.00000 0.00001 0.00003 0.00004 3.04425 D60 3.08508 0.00000 0.00001 0.00003 0.00004 3.08512 D61 -1.10408 0.00000 0.00000 0.00002 0.00003 -1.10406 D62 0.98435 0.00000 0.00002 0.00003 0.00005 0.98440 D63 2.35952 0.00000 -0.00005 -0.00019 -0.00024 2.35927 D64 -0.81325 0.00000 -0.00004 -0.00022 -0.00026 -0.81352 D65 -1.76479 0.00000 -0.00006 -0.00018 -0.00024 -1.76504 D66 1.34562 0.00000 -0.00005 -0.00021 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0.00589 0.00000 -0.00001 -0.00002 -0.00003 0.00586 D86 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D87 -3.11875 0.00000 -0.00003 -0.00005 -0.00009 -3.11884 D88 0.01406 0.00000 -0.00002 -0.00004 -0.00006 0.01400 D89 3.13866 0.00000 0.00001 0.00000 0.00002 3.13868 D90 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D91 0.00583 0.00000 0.00000 -0.00001 -0.00002 0.00581 D92 -3.13262 0.00000 -0.00001 -0.00003 -0.00004 -3.13266 D93 -3.14159 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D94 0.00359 0.00000 -0.00001 0.00000 -0.00001 0.00358 D95 -0.00313 0.00000 0.00000 0.00001 0.00002 -0.00312 D96 -3.14114 0.00000 0.00000 0.00001 0.00001 -3.14113 D97 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D98 -3.13281 0.00000 0.00000 0.00001 0.00000 -3.13280 D99 3.13800 0.00000 0.00001 0.00001 0.00002 3.13802 D100 0.00519 0.00000 0.00000 0.00001 0.00001 0.00520 D101 -3.13035 0.00000 -0.00002 -0.00001 -0.00003 -3.13038 D102 0.01212 0.00000 -0.00003 -0.00001 -0.00005 0.01207 D103 0.00009 0.00000 -0.00001 0.00001 0.00000 0.00009 D104 -3.14063 0.00000 -0.00002 0.00001 -0.00001 -3.14064 D105 -0.00833 0.00000 0.00001 0.00005 0.00005 -0.00828 D106 3.13105 0.00000 0.00002 0.00000 0.00002 3.13107 D107 -3.13853 0.00000 0.00000 0.00003 0.00002 -3.13851 D108 0.00085 0.00000 0.00001 -0.00002 -0.00001 0.00083 D109 3.14076 0.00000 0.00001 -0.00001 0.00000 3.14076 D110 -0.00096 0.00000 0.00000 0.00000 0.00001 -0.00095 D111 -0.00172 0.00000 0.00002 0.00000 0.00002 -0.00170 D112 3.13975 0.00000 0.00002 0.00001 0.00003 3.13978 D113 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14084 D114 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D115 0.00089 0.00000 0.00000 -0.00001 -0.00001 0.00087 D116 -3.14078 0.00000 0.00000 -0.00001 -0.00001 -3.14079 D117 0.00004 0.00000 0.00000 0.00001 0.00000 0.00005 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D120 0.00065 0.00000 0.00000 -0.00001 0.00000 0.00065 D121 3.13849 0.00000 0.00001 -0.00004 -0.00003 3.13846 D122 -0.00092 0.00000 0.00000 0.00001 0.00001 -0.00091 D123 -0.00362 0.00000 0.00000 -0.00003 -0.00002 -0.00364 D124 3.14015 0.00000 -0.00001 0.00002 0.00001 3.14017 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003857 0.000006 NO RMS Displacement 0.000588 0.000004 NO Predicted change in Energy=-9.056546D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977313 7.981575 6.709833 2 9 0 -1.988700 10.825306 2.785808 3 9 0 2.389290 9.334945 -0.082712 4 8 0 1.104729 8.426258 4.471618 5 7 0 1.120874 11.248134 5.074698 6 7 0 2.167856 10.973491 5.901255 7 7 0 2.657849 12.735500 4.556077 8 7 0 -0.490626 7.369481 6.505583 9 7 0 3.756695 4.161524 12.007739 10 6 0 3.057217 11.890409 5.549002 11 6 0 1.435815 12.297857 4.285273 12 6 0 -0.094493 10.449471 5.110444 13 6 0 -0.041271 9.199529 4.173819 14 6 0 -1.346434 8.340071 4.380966 15 6 0 -1.372520 7.107617 3.452876 16 6 0 -1.471385 7.890631 5.818088 17 6 0 -2.190567 7.270165 8.072139 18 6 0 -0.870394 7.016869 7.791506 19 6 0 2.973493 4.646639 11.295751 20 6 0 0.117628 6.414006 8.703662 21 6 0 -0.128141 6.321181 10.085806 22 6 0 0.800905 5.740946 10.937868 23 6 0 2.010086 5.242995 10.420356 24 6 0 2.270754 5.336178 9.042628 25 6 0 1.331927 5.915832 8.199017 26 6 0 0.081515 9.646323 2.713637 27 6 0 1.194877 9.281332 1.948096 28 6 0 1.299476 9.704730 0.629265 29 6 0 0.332043 10.489839 0.015896 30 6 0 -0.783243 10.861530 0.765954 31 6 0 -0.885260 10.438242 2.083971 32 1 0 4.024035 11.955724 6.029541 33 1 0 0.756013 12.706102 3.551300 34 1 0 0.927332 7.981047 5.324896 35 1 0 -2.204182 8.974328 4.145671 36 1 0 -2.741222 7.065489 8.978154 37 1 0 -1.045701 6.719065 10.504948 38 1 0 0.600887 5.677796 12.001649 39 1 0 3.202214 4.952555 8.641173 40 1 0 1.531708 5.979090 7.136173 41 1 0 1.971121 8.668930 2.386813 42 1 0 0.449492 10.799595 -1.015988 43 1 0 -1.572033 11.472867 0.342765 44 1 0 -0.935036 11.089366 4.840463 45 1 0 -0.221762 10.125730 6.143570 46 1 0 -0.493971 6.482166 3.625760 47 1 0 -2.268296 6.510837 3.642772 48 1 0 -1.382640 7.413718 2.404380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945921 0.000000 3 F 8.761889 5.442092 0.000000 4 O 4.676581 4.262240 4.818479 0.000000 5 N 5.489918 3.884230 5.645179 2.885645 0.000000 6 N 6.006506 5.196626 6.208199 3.108455 1.361910 7 N 7.680723 5.326641 5.757974 4.581362 2.200799 8 N 2.569045 5.293740 7.454032 2.792660 4.437151 9 N 9.381229 12.745963 13.221690 9.056158 10.258394 10 C 7.282998 5.850723 6.220348 4.119866 2.094494 11 C 6.632079 4.017973 5.363512 3.890195 1.350666 12 C 4.118155 3.022119 5.863465 2.437134 1.454736 13 C 4.066339 2.891748 4.903471 1.414195 2.521694 14 C 2.865642 3.022156 5.905068 2.454352 3.876300 15 C 3.734558 3.826992 5.622507 2.985534 5.098156 16 C 1.752512 4.251430 7.197937 2.955713 4.306421 17 C 1.726543 6.373780 9.578100 5.015902 5.981181 18 C 2.557300 6.388413 8.831893 4.112073 5.408308 19 C 8.219765 11.628346 12.320347 8.021633 9.258156 20 C 4.001410 7.675753 9.533766 4.788916 6.127371 21 C 4.719309 8.777174 10.900412 6.121308 7.137654 22 C 6.096854 10.004434 11.700128 7.008252 8.050358 23 C 6.792787 10.268340 11.278399 6.807372 8.088785 24 C 6.323153 9.349934 9.963735 5.639356 7.212344 25 C 5.005448 8.026975 9.021939 4.499706 6.183798 26 C 5.300697 2.383485 3.639004 2.371924 3.036556 27 C 6.463023 3.636039 2.356624 2.665979 3.694513 28 C 7.631087 4.088822 1.353272 4.054145 4.709126 29 C 7.877310 3.629159 2.361306 4.970802 5.175784 30 C 6.959725 2.352498 3.621555 4.819433 4.726563 31 C 5.640079 1.363807 4.078536 3.702566 3.691198 32 H 8.079326 6.924783 6.848395 4.838036 3.136998 33 H 6.799647 3.414208 5.219036 4.391543 2.139985 34 H 4.142982 4.800002 5.763037 0.978655 3.282364 35 H 2.856258 2.306899 6.253739 3.369794 4.133918 36 H 2.457688 7.283383 10.657011 6.078807 6.902700 37 H 4.441616 8.794065 11.434183 6.628719 7.395548 38 H 6.790746 10.868972 12.751663 8.031766 8.904027 39 H 7.147838 9.783664 9.796548 5.818182 7.529012 40 H 4.952068 7.403023 8.006842 3.642910 5.672855 41 H 6.606660 4.526514 2.591717 2.270669 3.820986 42 H 8.909127 4.516536 2.603655 6.014640 6.143972 43 H 7.396180 2.561523 4.521484 5.787427 5.449168 44 H 4.162187 2.324122 6.194092 3.374734 2.075292 45 H 3.537105 3.858243 6.797759 2.728223 2.050598 46 H 4.233996 4.669325 5.495844 2.655337 5.236563 47 H 3.474570 4.407630 6.599085 3.966499 5.998237 48 H 4.626269 3.485933 4.909602 3.389058 5.301030 6 7 8 9 10 6 N 0.000000 7 N 2.270302 0.000000 8 N 4.519029 6.519787 0.000000 9 N 9.285281 11.412616 7.655354 0.000000 10 C 1.325060 1.363662 5.825893 10.096545 0.000000 11 C 2.213872 1.325984 5.738453 11.455256 2.095703 12 C 2.453203 3.620585 3.404361 10.096663 3.493123 13 C 3.318316 4.464802 2.998019 10.058645 4.328116 14 C 4.647195 5.948508 2.487660 10.083147 5.775928 15 C 5.785655 7.009564 3.188311 10.400672 6.847730 16 C 4.770222 6.489684 1.306191 8.919128 6.048046 17 C 6.117451 8.108002 2.313819 7.779622 7.433176 18 C 5.334685 7.457830 1.386419 6.880375 6.648784 19 C 8.353365 10.533400 6.508433 1.164331 9.246856 20 C 5.731127 7.975993 2.472742 5.406793 6.970226 21 C 6.665287 8.915331 3.748109 4.842509 7.857823 22 C 7.390233 9.648797 4.895440 3.517939 8.482141 23 C 7.299708 9.536613 5.108908 2.596153 8.307507 24 C 6.454309 8.661925 4.265692 3.518482 7.468727 25 C 5.617686 7.844549 2.881407 4.843910 6.759791 26 C 4.034242 4.424375 4.459844 11.400452 4.682950 27 C 4.408805 4.568712 5.221760 11.574617 4.821008 28 C 5.491605 5.143014 6.571831 12.893205 5.663096 29 C 6.183978 5.573653 7.247721 13.984996 6.324826 30 C 5.923921 5.451414 6.724833 13.852034 6.219749 31 C 4.917283 4.893089 5.396636 12.626405 5.445948 32 H 2.103958 2.155368 6.453092 9.826488 1.081629 33 H 3.243074 2.151144 6.225867 12.390531 3.154633 34 H 3.290260 5.117675 1.943872 8.200880 4.457549 35 H 5.117953 6.160697 3.328812 10.977579 6.176988 36 H 6.988478 8.991871 3.357261 7.735265 8.286183 37 H 7.044223 9.235953 4.089752 5.644680 8.254582 38 H 8.228887 10.463213 5.853199 3.501178 9.287990 39 H 6.695425 8.806734 4.902992 3.502421 7.597128 40 H 5.183990 7.319437 2.533903 5.655641 6.307930 41 H 4.207257 4.659859 4.971220 10.773449 4.642948 42 H 7.129605 6.298609 8.320069 14.987296 7.147671 43 H 6.718107 6.102306 7.482482 14.762205 6.979198 44 H 3.281257 3.962253 4.099716 11.017131 4.133011 45 H 2.547095 4.197999 2.792893 9.262200 3.770850 46 H 5.695191 7.064251 3.013423 9.680450 6.749732 47 H 6.685466 7.990460 3.477508 10.573195 7.806060 48 H 6.124225 7.019737 4.197322 11.367235 7.045689 11 12 13 14 15 11 C 0.000000 12 C 2.537574 0.000000 13 C 3.434216 1.562835 0.000000 14 C 4.838816 2.559114 1.576397 0.000000 15 C 5.959716 3.943205 2.582262 1.543040 0.000000 16 C 5.497725 2.990694 2.542058 1.510937 2.493414 17 C 7.264205 4.824225 4.851681 3.934719 4.693954 18 C 6.745450 4.424124 4.305706 3.689073 4.368532 19 C 10.490586 9.019059 8.974382 8.950836 9.298115 20 C 7.475258 5.407512 5.320137 4.953676 5.502034 21 C 8.474243 6.465147 6.576018 6.172953 6.794315 22 C 9.362329 7.545251 7.643521 7.372888 7.913070 23 C 9.366969 7.728635 7.673424 7.571812 7.966468 24 C 8.473165 6.870388 6.631458 6.621066 6.903388 25 C 7.487217 5.668142 5.373132 5.256240 5.591085 26 C 3.366720 2.533912 1.531938 2.554470 3.017568 27 C 3.823595 3.609359 2.547273 3.641852 3.685230 28 C 4.484339 4.751711 3.823179 4.789404 4.675183 29 C 4.766007 5.112532 4.369507 5.147098 5.114469 30 C 4.401462 4.418005 3.863459 4.443338 4.653886 31 C 3.700174 3.128095 2.571807 3.145026 3.633783 32 H 3.139810 4.480604 5.250431 6.680770 7.698450 33 H 1.080514 2.871702 3.649554 4.916387 5.990273 34 H 4.469253 2.680155 1.935941 2.487954 3.091384 35 H 4.931016 2.749113 2.174785 1.092418 2.157831 36 H 8.176089 5.780630 5.909779 4.970325 5.692435 37 H 8.715801 6.627322 6.873483 6.342023 7.070325 38 H 10.201214 8.410775 8.607548 8.303890 8.889333 39 H 8.720521 7.317814 6.965215 7.093294 7.245060 40 H 6.932795 5.170340 4.649842 4.631317 4.824395 41 H 4.130353 3.854251 2.743109 3.884709 3.841109 42 H 5.596517 6.160494 5.452996 6.196913 6.076280 43 H 5.027040 5.095216 4.710443 5.115894 5.363581 44 H 2.718385 1.090352 2.194245 2.817625 4.239234 45 H 3.304386 1.090117 2.184111 2.749589 4.203936 46 H 6.162897 4.254806 2.808802 2.179183 1.092212 47 H 6.900930 4.732051 3.531389 2.177350 1.092987 48 H 5.944431 4.265899 2.849439 2.183192 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.446005 0.000000 18 C 2.240319 1.373234 0.000000 19 C 7.764356 6.628883 5.716047 0.000000 20 C 3.609975 2.541573 1.473655 4.242462 0.000000 21 C 4.741402 3.034638 2.509727 3.726687 1.406890 22 C 5.999716 4.415860 3.784285 2.458807 2.431369 23 C 6.349132 5.221975 4.284232 1.431821 2.810641 24 C 5.561159 4.958380 3.775822 2.458836 2.431576 25 C 4.174591 3.776013 2.495709 3.727648 1.406188 26 C 3.889932 6.286654 5.796974 10.344712 6.806583 27 C 4.901004 7.280791 6.598377 10.584069 7.417526 28 C 6.155690 8.573440 7.951769 11.923110 8.798949 29 C 6.608606 9.035093 8.600435 12.975183 9.598732 30 C 5.901173 8.261888 8.009207 12.791191 9.143262 31 C 4.558233 6.899180 6.654469 11.545109 7.811566 32 H 6.838810 8.046610 7.173021 9.069693 7.288454 33 H 5.769609 7.659616 7.279555 11.395117 8.157502 34 H 2.450562 4.215920 3.200878 7.138359 3.811469 35 H 2.123292 4.280362 4.347729 9.831625 5.720256 36 H 3.504192 1.079804 2.215964 6.624203 2.944962 37 H 4.849786 2.744629 2.735358 4.590669 2.165878 38 H 6.886754 5.076308 4.656510 2.681574 3.413542 39 H 6.200373 5.897219 4.644293 2.681919 3.413856 40 H 3.796038 4.049473 2.697506 4.599594 2.155411 41 H 4.922423 7.183252 6.325679 9.826127 6.958642 42 H 7.671795 10.100536 9.675902 13.993155 10.668417 43 H 6.543829 8.819778 8.708154 13.683096 9.917238 44 H 3.387525 5.158137 5.029718 9.922504 6.155599 45 H 2.581310 3.968604 3.577908 8.171601 4.521742 46 H 2.783059 4.823864 4.216758 8.615175 5.115055 47 H 2.696460 4.494653 4.407061 9.461484 5.595946 48 H 3.448003 5.726852 5.425957 10.280520 6.552188 21 22 23 24 25 21 C 0.000000 22 C 1.387735 0.000000 23 C 2.417938 1.406377 0.000000 24 C 2.795200 2.432330 1.405263 0.000000 25 C 2.419933 2.795332 2.418048 1.388911 0.000000 26 C 8.090080 9.132769 9.083072 7.964059 6.750517 27 C 8.759862 9.669827 9.420824 8.188659 7.100661 28 C 10.144587 11.055653 10.783204 9.529549 8.465101 29 C 10.908371 11.918947 11.772764 10.573585 9.427872 30 C 10.387664 11.497728 11.514256 10.409599 9.175200 31 C 9.030657 10.163623 10.240553 9.187730 7.922240 32 H 8.089618 8.550070 8.270185 7.481381 6.959480 33 H 9.178709 10.152675 10.220303 9.314768 8.248679 34 H 5.151256 6.044790 5.884980 4.756221 3.562215 35 H 6.828933 8.100570 8.429387 7.565802 6.187735 36 H 2.934124 4.259291 5.289269 5.302318 4.303407 37 H 1.084393 2.134031 3.394669 3.879385 3.408169 38 H 2.148460 1.084262 2.162264 3.414816 3.879574 39 H 3.879609 3.415063 2.161253 1.084413 2.149739 40 H 3.401831 3.878618 3.399491 2.143384 1.083306 41 H 8.318252 9.113893 8.733634 7.449623 6.462958 42 H 11.984977 12.984919 12.810200 11.590586 10.466430 43 H 11.115373 12.277701 12.377427 11.318726 10.051582 44 H 7.134444 8.294422 8.601686 7.812455 6.571488 45 H 5.479469 6.577041 6.863901 6.128375 4.935793 46 H 6.472399 7.462777 7.346590 6.188655 4.956744 47 H 6.791827 7.951801 8.114654 7.151310 5.837379 48 H 7.859497 8.965849 8.970980 7.856830 6.571936 26 27 28 29 30 26 C 0.000000 27 C 1.399588 0.000000 28 C 2.414839 1.389072 0.000000 29 C 2.837620 2.436876 1.388720 0.000000 30 C 2.453162 2.794181 2.386334 1.394491 0.000000 31 C 1.399382 2.384088 2.725305 2.400297 1.388074 32 H 5.645531 5.640452 6.453927 7.207187 7.211972 33 H 3.243282 3.806825 4.223965 4.194121 3.678303 34 H 3.210487 3.628375 5.015828 5.902024 5.657491 35 H 2.779696 4.059210 5.017392 5.077820 4.123480 36 H 7.339804 8.356108 9.643484 10.074383 9.256556 37 H 8.399046 9.208969 10.580319 11.231078 10.586638 38 H 10.113660 10.696365 12.084508 12.918448 12.451014 39 H 8.179602 8.219792 9.507588 10.644002 10.621625 40 H 5.925409 6.159091 7.501611 8.513776 8.353257 41 H 2.152375 1.081694 2.147781 3.409330 3.875719 42 H 3.921167 3.412699 2.151293 1.083757 2.167670 43 H 3.419286 3.877590 3.384370 2.167647 1.083979 44 H 2.763899 4.021356 4.964317 5.024078 4.083696 45 H 3.476528 4.507979 5.735762 6.163413 5.456686 46 H 3.342909 3.674519 4.751878 5.456634 5.238415 47 H 4.026930 4.747750 5.657841 5.979000 5.423098 48 H 2.687733 3.215551 3.948862 4.255292 3.864081 31 32 33 34 35 31 C 0.000000 32 H 6.478538 0.000000 33 H 3.160699 4.169498 0.000000 34 H 4.452740 5.087646 5.049865 0.000000 35 H 2.851877 7.157400 4.800226 3.490495 0.000000 36 H 7.896189 8.853102 8.573092 5.257644 5.223501 37 H 9.207109 8.553016 9.351150 5.684927 6.846071 38 H 11.100937 9.316458 10.992249 7.070400 8.969499 39 H 9.476133 7.519334 9.592090 5.034336 8.100204 40 H 7.158946 6.569359 7.661965 2.766555 5.645478 41 H 3.373587 5.318546 4.373931 3.192963 4.540925 42 H 3.394391 7.984577 4.958714 6.955527 6.084104 43 H 2.138669 7.993031 4.151550 6.577329 4.593953 44 H 2.832787 5.172704 2.671221 3.655781 2.562587 45 H 4.125316 4.624789 3.786057 2.567159 3.040939 46 H 4.263890 7.493355 6.348652 2.674661 3.066920 47 H 4.446027 8.656608 6.894644 3.899114 2.515115 48 H 3.081849 7.937489 5.822249 3.766596 2.478412 36 37 38 39 40 36 H 0.000000 37 H 2.307791 0.000000 38 H 4.715603 2.456747 0.000000 39 H 6.316841 4.963768 4.311111 0.000000 40 H 4.778189 4.305722 4.962869 2.471718 0.000000 41 H 8.259720 8.877348 10.162160 7.378621 5.475833 42 H 11.135847 12.313338 13.989805 11.620074 9.532376 43 H 9.765342 11.231456 13.199773 11.583240 9.271741 44 H 6.047676 7.155290 9.106412 8.320017 6.121277 45 H 4.873152 5.595164 7.401213 6.687553 4.610264 46 H 5.834255 6.905343 8.485355 6.415283 4.084049 47 H 5.384941 6.973345 8.876767 7.572233 5.189087 48 H 6.721719 8.137276 9.952656 8.122547 5.739463 41 42 43 44 45 41 H 0.000000 42 H 4.293500 0.000000 43 H 4.959247 2.527068 0.000000 44 H 4.508287 6.024857 4.558741 0.000000 45 H 4.587398 7.222462 6.106336 1.770718 0.000000 46 H 3.520455 6.409067 6.070203 4.785011 4.437231 47 H 4.920107 6.890854 5.999713 4.916804 4.848683 48 H 3.581002 5.149737 4.556623 4.432294 4.762791 46 47 48 46 H 0.000000 47 H 1.774638 0.000000 48 H 1.774623 1.770083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268453 0.0712097 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 3103.0014709633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.001199 -0.000005 0.000145 Rot= 1.000000 0.000004 -0.000015 0.000027 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3698. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3695 3693. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3698. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3695 3693. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445358 A.U. after 6 cycles NFock= 6 Conv=0.71D-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 0.000006560 0.000002167 0.000001616 2 9 -0.000000564 0.000002460 -0.000000576 3 9 -0.000005492 0.000000441 0.000002335 4 8 -0.000001089 0.000002234 0.000012721 5 7 0.000007762 0.000001231 -0.000003124 6 7 -0.000005350 -0.000001609 0.000004356 7 7 0.000003306 0.000003418 -0.000003469 8 7 0.000012856 -0.000007047 0.000004598 9 7 0.000007293 -0.000008087 0.000003223 10 6 0.000001705 -0.000005949 -0.000001292 11 6 0.000007173 0.000002671 -0.000004963 12 6 -0.000001037 0.000003553 0.000003890 13 6 0.000003915 0.000000807 -0.000004187 14 6 -0.000010949 -0.000006109 -0.000001906 15 6 0.000003718 -0.000000603 -0.000000713 16 6 -0.000021563 0.000010538 -0.000001555 17 6 0.000001111 0.000001712 0.000002528 18 6 -0.000001005 0.000002942 -0.000004448 19 6 -0.000010747 0.000004312 -0.000009585 20 6 -0.000000999 -0.000000771 0.000000064 21 6 -0.000002404 0.000001160 0.000001161 22 6 0.000000230 -0.000002104 0.000007037 23 6 0.000001966 -0.000003496 -0.000001733 24 6 0.000005859 -0.000005047 -0.000002824 25 6 0.000000359 0.000000215 -0.000002153 26 6 -0.000002077 0.000001090 0.000000792 27 6 -0.000005672 0.000003037 0.000002440 28 6 0.000008546 -0.000002629 -0.000007050 29 6 -0.000007069 0.000001364 0.000004813 30 6 -0.000002974 0.000003838 -0.000001529 31 6 0.000002650 0.000001451 0.000001072 32 1 0.000001037 -0.000004070 -0.000001619 33 1 0.000001344 -0.000002837 0.000003282 34 1 0.000003741 -0.000001624 -0.000009908 35 1 0.000001529 -0.000002882 0.000003375 36 1 -0.000000026 0.000003161 -0.000001008 37 1 0.000003342 -0.000001779 -0.000000496 38 1 0.000000842 -0.000000780 -0.000003217 39 1 -0.000003314 -0.000001638 -0.000001793 40 1 -0.000001998 -0.000001605 0.000000486 41 1 -0.000000633 -0.000002982 -0.000001021 42 1 -0.000001066 0.000000580 0.000000080 43 1 0.000002034 0.000001142 0.000001190 44 1 0.000003854 -0.000002062 0.000006755 45 1 0.000003541 0.000000942 -0.000001738 46 1 -0.000005799 0.000001481 -0.000001502 47 1 -0.000001266 0.000005223 0.000001166 48 1 -0.000003176 0.000002543 0.000004429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021563 RMS 0.000004473 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 0.000012983 RMS 0.000002503 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.16D-08 DEPred=-9.06D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.26D-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 --- 0.00073 0.00231 0.00239 0.00408 0.00529 Eigenvalues --- 0.00803 0.00913 0.01220 0.01510 0.01576 Eigenvalues --- 0.01739 0.01811 0.01907 0.02006 0.02023 Eigenvalues --- 0.02082 0.02090 0.02114 0.02129 0.02130 Eigenvalues --- 0.02143 0.02161 0.02165 0.02169 0.02188 Eigenvalues --- 0.02196 0.02214 0.02220 0.02229 0.02243 Eigenvalues --- 0.02298 0.02435 0.02452 0.03080 0.04337 Eigenvalues --- 0.04462 0.04754 0.05095 0.05410 0.05524 Eigenvalues --- 0.05630 0.05972 0.06260 0.06623 0.06704 Eigenvalues --- 0.07329 0.08391 0.08438 0.09748 0.12834 Eigenvalues --- 0.15748 0.15876 0.15929 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16009 Eigenvalues --- 0.16051 0.16081 0.16596 0.17696 0.18183 Eigenvalues --- 0.18875 0.19175 0.20889 0.21971 0.22170 Eigenvalues --- 0.22544 0.22849 0.23051 0.23610 0.23694 Eigenvalues --- 0.24100 0.24449 0.24570 0.24775 0.24969 Eigenvalues --- 0.25014 0.25172 0.25242 0.25777 0.26646 Eigenvalues --- 0.26748 0.28268 0.28840 0.29039 0.29844 Eigenvalues --- 0.31504 0.32259 0.33919 0.34428 0.34475 Eigenvalues --- 0.34565 0.34789 0.34930 0.35212 0.35345 Eigenvalues --- 0.35384 0.35396 0.35451 0.35479 0.35552 Eigenvalues --- 0.35691 0.35832 0.35920 0.36036 0.36964 Eigenvalues --- 0.38208 0.39403 0.41017 0.41198 0.41876 Eigenvalues --- 0.42420 0.43366 0.44802 0.45144 0.45889 Eigenvalues --- 0.46038 0.46240 0.46334 0.46757 0.47361 Eigenvalues --- 0.47574 0.48279 0.48870 0.49719 0.50903 Eigenvalues --- 0.51777 0.52818 0.54201 0.55682 0.58466 Eigenvalues --- 0.62605 0.67455 1.27567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.73131082D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.42855 -0.03951 -0.35563 -0.23944 0.20603 Iteration 1 RMS(Cart)= 0.00059333 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31177 -0.00001 -0.00001 -0.00001 -0.00002 3.31175 R2 3.26269 0.00000 0.00001 -0.00001 0.00000 3.26269 R3 2.57722 0.00000 0.00001 0.00000 0.00000 2.57723 R4 2.55731 0.00000 0.00000 0.00000 0.00000 2.55731 R5 2.67244 0.00000 0.00000 0.00001 0.00001 2.67245 R6 1.84939 -0.00001 0.00001 -0.00001 0.00000 1.84939 R7 2.57364 -0.00001 0.00000 -0.00001 -0.00001 2.57362 R8 2.55239 0.00000 0.00000 0.00000 0.00000 2.55239 R9 2.74905 0.00000 -0.00001 0.00000 -0.00001 2.74904 R10 2.50400 0.00000 0.00001 0.00000 0.00001 2.50401 R11 2.57695 0.00000 -0.00002 0.00000 -0.00002 2.57693 R12 2.50575 0.00000 0.00000 0.00000 0.00000 2.50575 R13 2.46834 0.00001 0.00000 0.00000 0.00000 2.46835 R14 2.61995 0.00000 0.00001 0.00000 0.00001 2.61996 R15 2.20027 0.00001 0.00000 0.00000 0.00000 2.20027 R16 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R17 2.04188 0.00000 0.00000 0.00000 -0.00001 2.04187 R18 2.95333 0.00000 0.00000 0.00000 0.00000 2.95333 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06046 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97896 0.00001 -0.00002 0.00000 -0.00001 2.97895 R22 2.89494 0.00000 0.00002 0.00000 0.00001 2.89495 R23 2.91592 0.00000 0.00002 -0.00001 0.00001 2.91593 R24 2.85526 0.00000 0.00001 0.00000 0.00000 2.85526 R25 2.06437 0.00000 0.00000 0.00000 -0.00001 2.06436 R26 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R27 2.06545 0.00000 -0.00001 0.00000 -0.00001 2.06544 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59504 0.00000 0.00000 0.00000 0.00000 2.59504 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78480 0.00000 0.00000 0.00000 0.00000 2.78481 R32 2.70575 0.00000 0.00000 0.00000 -0.00001 2.70574 R33 2.65864 0.00000 0.00001 0.00000 0.00001 2.65865 R34 2.65731 0.00000 0.00001 0.00000 0.00001 2.65732 R35 2.62244 0.00000 -0.00001 0.00000 -0.00002 2.62242 R36 2.04921 0.00000 -0.00001 0.00000 -0.00001 2.04920 R37 2.65767 0.00000 0.00001 0.00000 0.00001 2.65768 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65556 0.00000 0.00000 0.00000 -0.00001 2.65556 R40 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04715 0.00000 -0.00001 0.00000 -0.00001 2.04714 R43 2.64484 0.00000 -0.00001 0.00000 -0.00001 2.64483 R44 2.64445 0.00000 0.00001 0.00000 0.00001 2.64446 R45 2.62497 0.00000 0.00001 0.00000 0.00001 2.62497 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62430 0.00000 0.00000 0.00000 0.00000 2.62430 R48 2.63521 0.00000 0.00001 0.00000 0.00000 2.63521 R49 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R50 2.62308 0.00000 -0.00001 0.00000 -0.00001 2.62307 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55934 0.00000 0.00000 0.00000 0.00000 1.55935 A2 1.86028 0.00001 -0.00003 0.00005 0.00001 1.86030 A3 1.90943 0.00000 -0.00001 0.00001 0.00001 1.90943 A4 2.11372 -0.00001 0.00003 -0.00003 0.00000 2.11372 A5 2.25991 0.00001 -0.00002 0.00001 -0.00001 2.25990 A6 1.78759 0.00000 0.00001 -0.00002 -0.00001 1.78757 A7 1.78654 0.00000 0.00002 -0.00002 0.00000 1.78653 A8 1.96490 0.00000 0.00001 0.00000 0.00000 1.96491 A9 2.01068 0.00000 -0.00001 0.00002 0.00001 2.01069 A10 2.12189 0.00000 -0.00001 -0.00002 -0.00002 2.12187 A11 2.15058 0.00000 0.00002 -0.00001 0.00001 2.15060 A12 1.93055 0.00000 -0.00001 0.00000 -0.00001 1.93054 A13 2.14595 0.00000 0.00003 -0.00001 0.00002 2.14597 A14 2.20663 0.00000 -0.00002 0.00000 -0.00002 2.20662 A15 1.97786 -0.00001 0.00000 -0.00002 -0.00002 1.97784 A16 1.89206 0.00000 0.00001 0.00002 0.00004 1.89209 A17 1.85862 0.00000 0.00001 -0.00002 -0.00001 1.85861 A18 1.92541 0.00000 0.00002 0.00002 0.00004 1.92545 A19 1.91180 0.00000 -0.00003 0.00000 -0.00003 1.91177 A20 1.89542 0.00000 -0.00002 0.00000 -0.00001 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0.00001 0.00010 D104 -3.14064 0.00000 -0.00001 0.00002 0.00001 -3.14063 D105 -0.00828 0.00000 0.00002 0.00000 0.00002 -0.00825 D106 3.13107 0.00000 0.00002 0.00000 0.00002 3.13108 D107 -3.13851 0.00000 0.00000 -0.00001 -0.00001 -3.13851 D108 0.00083 0.00000 0.00000 -0.00001 -0.00001 0.00082 D109 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D110 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D111 -0.00170 0.00000 0.00002 -0.00002 0.00000 -0.00170 D112 3.13978 0.00000 0.00002 -0.00001 0.00001 3.13978 D113 -3.14084 0.00000 0.00000 -0.00001 -0.00001 -3.14084 D114 0.00068 0.00000 0.00000 0.00001 0.00000 0.00068 D115 0.00087 0.00000 0.00000 -0.00001 -0.00001 0.00087 D116 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D117 0.00005 0.00000 0.00000 0.00001 0.00001 0.00005 D118 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14102 D119 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D122 -0.00091 0.00000 0.00001 0.00000 0.00000 -0.00091 D123 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003820 0.000006 NO RMS Displacement 0.000593 0.000004 NO Predicted change in Energy=-8.060233D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977151 7.982373 6.710220 2 9 0 -1.988681 10.825278 2.785682 3 9 0 2.389310 9.334541 -0.082636 4 8 0 1.104773 8.426490 4.471831 5 7 0 1.120846 11.248401 5.074509 6 7 0 2.167749 10.974081 5.901263 7 7 0 2.657825 12.735625 4.555497 8 7 0 -0.490673 7.369539 6.505696 9 7 0 3.756593 4.160791 12.007415 10 6 0 3.057132 11.890879 5.548729 11 6 0 1.435821 12.297861 4.284745 12 6 0 -0.094495 10.449713 5.110407 13 6 0 -0.041257 9.199676 4.173912 14 6 0 -1.346400 8.340212 4.381121 15 6 0 -1.372440 7.107643 3.453177 16 6 0 -1.471376 7.890915 5.818289 17 6 0 -2.190434 7.270859 8.072485 18 6 0 -0.870379 7.017111 7.791695 19 6 0 2.973402 4.646052 11.295514 20 6 0 0.117591 6.413991 8.703740 21 6 0 -0.128547 6.320131 10.085755 22 6 0 0.800479 5.739721 10.937708 23 6 0 2.010018 5.242592 10.420225 24 6 0 2.271036 5.336761 9.042634 25 6 0 1.332225 5.916594 8.199128 26 6 0 0.081542 9.646296 2.713671 27 6 0 1.194900 9.281199 1.948183 28 6 0 1.299498 9.704421 0.629291 29 6 0 0.332068 10.489450 0.015821 30 6 0 -0.783225 10.861239 0.765824 31 6 0 -0.885240 10.438125 2.083893 32 1 0 4.023902 11.956370 6.029338 33 1 0 0.756086 12.705843 3.550569 34 1 0 0.927271 7.981136 5.325014 35 1 0 -2.204158 8.974414 4.145734 36 1 0 -2.741036 7.066527 8.978608 37 1 0 -1.046415 6.717282 10.504906 38 1 0 0.600159 5.675775 12.001384 39 1 0 3.202759 4.953766 8.641189 40 1 0 1.532301 5.980599 7.136389 41 1 0 1.971141 8.668858 2.386988 42 1 0 0.449521 10.799067 -1.016105 43 1 0 -1.572015 11.472516 0.342553 44 1 0 -0.935099 11.089541 4.840464 45 1 0 -0.221660 10.126039 6.143565 46 1 0 -0.493906 6.482209 3.626193 47 1 0 -2.268228 6.510899 3.643104 48 1 0 -1.382494 7.413607 2.404642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945824 0.000000 3 F 8.761858 5.442090 0.000000 4 O 4.676509 4.262246 4.818481 0.000000 5 N 5.489633 3.884188 5.645175 2.885596 0.000000 6 N 6.006224 5.196624 6.208400 3.108604 1.361903 7 N 7.680442 5.326507 5.757755 4.581224 2.200798 8 N 2.569041 5.293833 7.453969 2.792705 4.437439 9 N 9.381263 12.746133 13.221440 9.056123 10.258975 10 C 7.282723 5.850654 6.220379 4.119880 2.094485 11 C 6.631794 4.017823 5.363247 3.890001 1.350668 12 C 4.117873 3.022140 5.863496 2.437100 1.454732 13 C 4.066221 2.891751 4.903473 1.414198 2.521673 14 C 2.865677 3.022169 5.905027 2.454367 3.876293 15 C 3.734780 3.827024 5.622438 2.985564 5.098144 16 C 1.752503 4.251446 7.197907 2.955729 4.306452 17 C 1.726541 6.373765 9.578039 5.015833 5.981076 18 C 2.557305 6.388498 8.831826 4.112065 5.408502 19 C 8.219796 11.628514 12.320121 8.021605 9.258719 20 C 4.001421 7.675887 9.533662 4.788918 6.127753 21 C 4.719305 8.777671 10.900571 6.121599 7.138726 22 C 6.096854 10.004890 11.700217 7.008487 8.051415 23 C 6.792820 10.268507 11.278209 6.807354 8.089317 24 C 6.323202 9.349783 9.963271 5.639045 7.212242 25 C 5.005499 8.026767 9.021497 4.499340 6.183534 26 C 5.300627 2.383486 3.638999 2.371930 3.036519 27 C 6.462968 3.636037 2.356626 2.665980 3.694494 28 C 7.631047 4.088822 1.353270 4.054151 4.709114 29 C 7.877268 3.629158 2.361304 4.970805 5.175761 30 C 6.959671 2.352497 3.621557 4.819442 4.726536 31 C 5.640009 1.363809 4.078533 3.702577 3.691167 32 H 8.079047 6.924725 6.848511 4.838099 3.136981 33 H 6.799384 3.413989 5.218551 4.391261 2.139996 34 H 4.142863 4.800013 5.762979 0.978656 3.282566 35 H 2.856266 2.306918 6.253699 3.369805 4.133920 36 H 2.457664 7.283308 10.656945 6.078716 6.902477 37 H 4.441604 8.794880 11.434609 6.629253 7.397112 38 H 6.790726 10.869619 12.751908 8.032138 8.905440 39 H 7.147895 9.783285 9.795816 5.817637 7.528479 40 H 4.952159 7.402491 8.006104 3.642119 5.671894 41 H 6.606603 4.526510 2.591725 2.270662 3.820970 42 H 8.909093 4.516536 2.603648 6.014642 6.143953 43 H 7.396126 2.561525 4.521484 5.787435 5.449141 44 H 4.161785 2.324220 6.194241 3.374731 2.075312 45 H 3.536825 3.858325 6.797736 2.728111 2.050585 46 H 4.234174 4.669374 5.495829 2.655391 5.236566 47 H 3.474911 4.407628 6.598996 3.966536 5.998222 48 H 4.626492 3.485994 4.909485 3.389055 5.300995 6 7 8 9 10 6 N 0.000000 7 N 2.270308 0.000000 8 N 4.519433 6.520061 0.000000 9 N 9.286035 11.413420 7.655341 0.000000 10 C 1.325066 1.363654 5.826253 10.097432 0.000000 11 C 2.213875 1.325985 5.738673 11.455895 2.095695 12 C 2.453195 3.620577 3.404595 10.097037 3.493113 13 C 3.318428 4.464704 2.998098 10.058717 4.328130 14 C 4.647294 5.948434 2.487628 10.083078 5.775953 15 C 5.785794 7.009445 3.188099 10.400284 6.847758 16 C 4.770328 6.489695 1.306193 8.919124 6.048120 17 C 6.117337 8.107927 2.313817 7.779674 7.433093 18 C 5.334939 7.458056 1.386426 6.880387 6.649049 19 C 8.354099 10.534164 6.508422 1.164332 9.247706 20 C 5.731618 7.976450 2.472742 5.406803 6.970745 21 C 6.666498 8.916624 3.748228 4.842503 7.859159 22 C 7.391463 9.650130 4.895519 3.517941 8.483532 23 C 7.300402 9.537308 5.108904 2.596149 8.308288 24 C 6.454320 8.661823 4.265592 3.518482 7.468719 25 C 5.617514 7.844262 2.881270 4.843909 6.759586 26 C 4.034355 4.424196 4.459877 11.400458 4.682931 27 C 4.408983 4.568511 5.221737 11.574498 4.821024 28 C 5.491775 5.142795 6.571798 12.893055 5.663104 29 C 6.184095 5.573429 7.247705 13.984908 6.324797 30 C 5.923995 5.451217 6.724856 13.852051 6.219701 31 C 4.917348 4.892917 5.396688 12.626473 5.445905 32 H 2.103948 2.155368 6.453474 9.827508 1.081627 33 H 3.243079 2.151134 6.226020 12.391094 3.154620 34 H 3.290679 5.117825 1.943870 8.200890 4.457852 35 H 5.118020 6.160640 3.328825 10.977593 6.177000 36 H 6.988219 8.991678 3.357267 7.735383 8.285963 37 H 7.045901 9.237819 4.089984 5.644649 8.256445 38 H 8.230483 10.465022 5.853318 3.501184 9.289832 39 H 6.694971 8.806086 4.902829 3.502430 7.596581 40 H 5.183068 7.318345 2.533644 5.655623 6.306915 41 H 4.207474 4.659674 4.971169 10.773260 4.642995 42 H 7.129721 6.298381 8.320043 14.987178 7.147638 43 H 6.718150 6.102122 7.482517 14.762263 6.979134 44 H 3.281203 3.962309 4.099869 11.017474 4.133000 45 H 2.546991 4.198015 2.793170 9.262582 3.770804 46 H 5.695372 7.064150 3.013122 9.679908 6.749794 47 H 6.685594 7.990348 3.477269 10.572756 7.806090 48 H 6.124342 7.019560 4.197134 11.366806 7.045674 11 12 13 14 15 11 C 0.000000 12 C 2.537565 0.000000 13 C 3.434064 1.562834 0.000000 14 C 4.838701 2.559125 1.576391 0.000000 15 C 5.959547 3.943221 2.582268 1.543044 0.000000 16 C 5.497701 2.990710 2.542060 1.510939 2.493403 17 C 7.264120 4.824104 4.851614 3.934727 4.694013 18 C 6.745635 4.424259 4.305739 3.689066 4.368410 19 C 10.491197 9.019425 8.974457 8.950773 9.297743 20 C 7.475638 5.407779 5.320207 4.953648 5.501795 21 C 8.475389 6.465965 6.576419 6.173066 6.794007 22 C 9.363481 7.546021 7.643869 7.372955 7.912710 23 C 9.367531 7.728989 7.673504 7.571762 7.966128 24 C 8.473016 6.870256 6.631233 6.620895 6.903112 25 C 7.486902 5.667883 5.372843 5.256057 5.590873 26 C 3.366474 2.533932 1.531944 2.554459 3.017564 27 C 3.823325 3.609380 2.547274 3.641819 3.685185 28 C 4.484068 4.751745 3.823184 4.789371 4.675130 29 C 4.765747 5.112567 4.369510 5.147069 5.114429 30 C 4.401233 4.418042 3.863466 4.443322 4.653872 31 C 3.699959 3.128130 2.571817 3.145022 3.633788 32 H 3.139806 4.480585 5.250475 6.680820 7.698524 33 H 1.080511 2.871708 3.649318 4.916197 5.989988 34 H 4.469328 2.680286 1.935954 2.487860 3.091186 35 H 4.930930 2.749142 2.174782 1.092414 2.157829 36 H 8.175900 5.780407 5.909672 4.970329 5.692551 37 H 8.717497 6.628561 6.874162 6.342290 7.070047 38 H 10.202787 8.411813 8.608054 8.304018 8.888938 39 H 8.719886 7.317359 6.964765 7.093028 7.244798 40 H 6.931737 5.169531 4.649173 4.631003 4.824292 41 H 4.130098 3.854259 2.743103 3.884669 3.841053 42 H 5.596265 6.160531 5.452998 6.196882 6.076235 43 H 5.026844 5.095255 4.710450 5.115883 5.363574 44 H 2.718478 1.090350 2.194273 2.817618 4.239262 45 H 3.304431 1.090116 2.184085 2.749623 4.203951 46 H 6.162738 4.254822 2.808827 2.179182 1.092210 47 H 6.900769 4.732056 3.531385 2.177343 1.092983 48 H 5.944209 4.265917 2.849434 2.183202 1.092310 16 17 18 19 20 16 C 0.000000 17 C 2.446000 0.000000 18 C 2.240327 1.373235 0.000000 19 C 7.764354 6.628931 5.716058 0.000000 20 C 3.609979 2.541590 1.473656 4.242471 0.000000 21 C 4.741500 3.034554 2.509742 3.726680 1.406897 22 C 5.999784 4.415817 3.784294 2.458807 2.431376 23 C 6.349137 5.222025 4.284247 1.431817 2.810655 24 C 5.561092 4.958491 3.775832 2.458835 2.431583 25 C 4.174508 3.776135 2.495717 3.727646 1.406191 26 C 3.889931 6.286609 5.796990 10.344724 6.806615 27 C 4.900983 7.280730 6.598342 10.583963 7.417481 28 C 6.155668 8.573389 7.951733 11.922977 8.798896 29 C 6.608587 9.035053 8.600421 12.975108 9.598714 30 C 5.901167 8.261861 8.009231 12.791214 9.143302 31 C 4.558239 6.899155 6.654515 11.545181 7.811638 32 H 6.838899 8.046517 7.173296 9.070663 7.289009 33 H 5.769547 7.659553 7.279713 11.395653 8.157834 34 H 2.450503 4.215825 3.200846 7.138369 3.811472 35 H 2.123294 4.280381 4.347762 9.831643 5.720289 36 H 3.504179 1.079802 2.215978 6.624315 2.945013 37 H 4.849989 2.744431 2.735397 4.590641 2.165893 38 H 6.886854 5.076214 4.656516 2.681579 3.413545 39 H 6.200254 5.897362 4.644296 2.681927 3.413859 40 H 3.795888 4.049667 2.697528 4.599578 2.155417 41 H 4.922392 7.183174 6.325613 9.825952 6.958551 42 H 7.671774 10.100499 9.675881 13.993053 10.668385 43 H 6.543827 8.819763 8.708195 13.683157 9.917302 44 H 3.387468 5.157922 5.029776 9.922832 6.155796 45 H 2.581351 3.968482 3.578073 8.171980 4.522044 46 H 2.783017 4.823867 4.216547 8.614650 5.114691 47 H 2.696451 4.494775 4.406931 9.461063 5.595673 48 H 3.448001 5.726918 5.425847 10.280117 6.551956 21 22 23 24 25 21 C 0.000000 22 C 1.387727 0.000000 23 C 2.417937 1.406382 0.000000 24 C 2.795195 2.432328 1.405260 0.000000 25 C 2.419929 2.795328 2.418048 1.388911 0.000000 26 C 8.090434 9.133070 9.083094 7.963776 6.750194 27 C 8.760110 9.670015 9.420737 8.188278 7.100264 28 C 10.144824 11.055828 10.783096 9.529149 8.464700 29 C 10.908665 11.919184 11.772709 10.573228 9.427505 30 C 10.388040 11.498055 11.514289 10.409319 9.174892 31 C 9.031071 10.163989 10.240631 9.187495 7.921963 32 H 8.091016 8.551566 8.271061 7.481425 6.959311 33 H 9.179791 10.153750 10.220795 9.314570 8.248330 34 H 5.151539 6.045027 5.884994 4.755956 3.561862 35 H 6.829146 8.100740 8.429414 7.565679 6.187590 36 H 2.933936 4.259203 5.289377 5.302551 4.303648 37 H 1.084388 2.134000 3.394652 3.879376 3.408173 38 H 2.148450 1.084262 2.162270 3.414815 3.879570 39 H 3.879603 3.415066 2.161254 1.084413 2.149733 40 H 3.401832 3.878610 3.399478 2.143368 1.083301 41 H 8.318427 9.114006 8.733483 7.449190 6.462519 42 H 11.985254 12.985137 12.810122 11.590208 10.466051 43 H 11.115784 12.278069 12.377496 11.318477 10.051301 44 H 7.135186 8.295130 8.601992 7.812298 6.571207 45 H 5.480371 6.577869 6.864275 6.128239 4.935517 46 H 6.471916 7.462236 7.346099 6.188278 4.956451 47 H 6.791346 7.951284 8.114269 7.151114 5.837278 48 H 7.859235 8.965516 8.970620 7.856494 6.571668 26 27 28 29 30 26 C 0.000000 27 C 1.399583 0.000000 28 C 2.414837 1.389077 0.000000 29 C 2.837617 2.436878 1.388718 0.000000 30 C 2.453165 2.794186 2.386337 1.394493 0.000000 31 C 1.399387 2.384089 2.725302 2.400291 1.388070 32 H 5.645555 5.640534 6.454003 7.207211 7.211959 33 H 3.242875 3.806361 4.223470 4.193642 3.677886 34 H 3.210471 3.628330 5.015783 5.901986 5.657472 35 H 2.779686 4.059180 5.017359 5.077791 4.123463 36 H 7.339726 8.356030 9.643418 10.074320 9.256494 37 H 8.399687 9.209489 10.580836 11.231669 10.587321 38 H 10.114129 10.696712 12.084849 12.918865 12.451529 39 H 8.179077 8.219155 9.506926 10.643385 10.621096 40 H 5.924733 6.158351 7.500892 8.513095 8.352628 41 H 2.152369 1.081695 2.147789 3.409333 3.875724 42 H 3.921163 3.412699 2.151287 1.083756 2.167671 43 H 3.419289 3.877594 3.384371 2.167650 1.083978 44 H 2.764012 4.021478 4.964470 5.024241 4.083855 45 H 3.476530 4.507952 5.735757 6.163436 5.456736 46 H 3.342944 3.674524 4.751881 5.456647 5.238445 47 H 4.026907 4.747692 5.657767 5.978929 5.423046 48 H 2.687712 3.215465 3.948770 4.255232 3.864066 31 32 33 34 35 31 C 0.000000 32 H 6.478524 0.000000 33 H 3.160322 4.169488 0.000000 34 H 4.452735 5.087994 5.049833 0.000000 35 H 2.851873 7.157427 4.800086 3.490437 0.000000 36 H 7.896122 8.852861 8.572944 5.257541 5.223499 37 H 9.207829 8.554932 9.352790 5.685424 6.846465 38 H 11.101486 9.318435 10.993746 7.070757 8.969752 39 H 9.475657 7.518810 9.591420 5.033869 8.099968 40 H 7.158335 6.568370 7.660909 2.765735 5.645181 41 H 3.373587 5.318672 4.373503 3.192902 4.540889 42 H 3.394386 7.984598 4.958254 6.955484 6.084073 43 H 2.138666 7.992993 4.151207 6.577316 4.593942 44 H 2.832933 5.172668 2.671398 3.655870 2.562601 45 H 4.125369 4.624712 3.786160 2.567232 3.041031 46 H 4.263930 7.493472 6.348371 2.674419 3.066915 47 H 4.445998 8.656683 6.894372 3.898927 2.515084 48 H 3.081858 7.937520 5.821893 3.766388 2.478437 36 37 38 39 40 36 H 0.000000 37 H 2.307227 0.000000 38 H 4.715394 2.456702 0.000000 39 H 6.317144 4.963759 4.311117 0.000000 40 H 4.778537 4.305739 4.962860 2.471688 0.000000 41 H 8.259633 8.877775 10.162418 7.377928 5.475046 42 H 11.135788 12.313914 13.990204 11.619432 9.531694 43 H 9.765285 11.232183 13.200336 11.582743 9.271145 44 H 6.047337 7.156462 9.107395 8.319562 6.120508 45 H 4.872919 5.596529 7.402315 6.687091 4.609420 46 H 5.834327 6.904870 8.484759 6.414956 4.083944 47 H 5.385152 6.972786 8.876143 7.572134 5.189246 48 H 6.721840 8.137082 9.952308 8.122185 5.739248 41 42 43 44 45 41 H 0.000000 42 H 4.293502 0.000000 43 H 4.959251 2.527071 0.000000 44 H 4.508379 6.025026 4.558896 0.000000 45 H 4.587334 7.222487 6.106407 1.770707 0.000000 46 H 3.520443 6.409075 6.070236 4.785040 4.437204 47 H 4.920048 6.890774 5.999666 4.916794 4.848709 48 H 3.580899 5.149672 4.556629 4.432367 4.762811 46 47 48 46 H 0.000000 47 H 1.774635 0.000000 48 H 1.774620 1.770084 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268468 0.0712072 0.0648103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0016997225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.001147 0.000031 0.000121 Rot= 1.000000 0.000003 -0.000015 0.000026 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3678. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 3084 2981. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3678. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2984 913. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445359 A.U. after 6 cycles NFock= 6 Conv=0.60D-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 0.000005359 0.000003888 0.000001468 2 9 0.000000514 0.000001822 -0.000000792 3 9 -0.000004843 0.000000314 0.000001753 4 8 -0.000003955 -0.000001632 0.000012110 5 7 -0.000000676 0.000008495 -0.000004836 6 7 0.000002453 -0.000001748 -0.000004465 7 7 0.000003465 0.000001792 -0.000007278 8 7 0.000008503 -0.000006852 0.000009306 9 7 0.000006302 -0.000007724 0.000002649 10 6 0.000001678 -0.000008000 0.000012126 11 6 0.000010345 0.000002181 -0.000003128 12 6 -0.000003154 -0.000003013 0.000006470 13 6 0.000006933 0.000003719 -0.000007138 14 6 -0.000016168 -0.000012180 -0.000000679 15 6 0.000006101 0.000003094 0.000000674 16 6 -0.000012069 0.000011537 -0.000002861 17 6 -0.000000996 0.000001062 -0.000000646 18 6 0.000002835 0.000003598 -0.000006980 19 6 -0.000008092 0.000003106 -0.000007949 20 6 -0.000000564 -0.000001078 0.000001618 21 6 -0.000002209 0.000002092 -0.000002811 22 6 0.000004938 -0.000004246 0.000006006 23 6 -0.000001266 -0.000002377 -0.000000816 24 6 0.000006047 -0.000005474 -0.000001627 25 6 -0.000002232 0.000000212 -0.000000599 26 6 -0.000007192 0.000001716 0.000001996 27 6 -0.000003966 0.000003821 -0.000000768 28 6 0.000008943 -0.000003534 -0.000003166 29 6 -0.000008233 0.000001595 0.000003782 30 6 -0.000000738 0.000003489 -0.000003429 31 6 0.000002596 0.000000156 0.000007163 32 1 0.000002575 -0.000002626 -0.000002329 33 1 -0.000001029 -0.000003226 0.000003061 34 1 0.000004342 0.000001197 -0.000009882 35 1 0.000001061 -0.000000347 0.000002914 36 1 -0.000000132 0.000002605 -0.000000615 37 1 0.000002327 -0.000000978 -0.000000435 38 1 0.000001263 -0.000001098 -0.000002891 39 1 -0.000003401 -0.000001812 -0.000001154 40 1 -0.000002747 -0.000000963 -0.000000647 41 1 -0.000000435 -0.000003090 -0.000001785 42 1 -0.000001259 0.000000918 -0.000000425 43 1 0.000001547 0.000001571 0.000000823 44 1 0.000003650 -0.000000687 0.000002773 45 1 0.000003639 0.000001753 -0.000000067 46 1 -0.000005425 0.000000408 -0.000001884 47 1 -0.000003008 0.000003487 0.000001267 48 1 -0.000003628 0.000003059 0.000004119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016168 RMS 0.000004658 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 0.000012515 RMS 0.000002425 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.05D-08 DEPred=-8.06D-09 R= 1.31D+00 Trust test= 1.31D+00 RLast= 2.59D-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 --- 0.00067 0.00210 0.00231 0.00405 0.00452 Eigenvalues --- 0.00799 0.00915 0.01232 0.01526 0.01575 Eigenvalues --- 0.01739 0.01815 0.01942 0.02005 0.02025 Eigenvalues --- 0.02082 0.02090 0.02115 0.02129 0.02130 Eigenvalues --- 0.02140 0.02162 0.02165 0.02170 0.02188 Eigenvalues --- 0.02196 0.02215 0.02228 0.02241 0.02264 Eigenvalues --- 0.02339 0.02439 0.02480 0.03091 0.04348 Eigenvalues --- 0.04478 0.04770 0.05093 0.05413 0.05519 Eigenvalues --- 0.05629 0.06016 0.06510 0.06630 0.06723 Eigenvalues --- 0.07346 0.08369 0.08397 0.09753 0.12901 Eigenvalues --- 0.15752 0.15921 0.15943 0.15999 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16023 Eigenvalues --- 0.16048 0.16101 0.16693 0.17660 0.18207 Eigenvalues --- 0.18890 0.19094 0.21464 0.21958 0.22123 Eigenvalues --- 0.22486 0.22869 0.23016 0.23646 0.23729 Eigenvalues --- 0.24051 0.24480 0.24690 0.24811 0.24977 Eigenvalues --- 0.25013 0.25221 0.25619 0.25778 0.26743 Eigenvalues --- 0.26810 0.28283 0.28873 0.29147 0.30447 Eigenvalues --- 0.31432 0.32348 0.33990 0.34467 0.34506 Eigenvalues --- 0.34597 0.34815 0.34930 0.35186 0.35347 Eigenvalues --- 0.35387 0.35403 0.35450 0.35484 0.35610 Eigenvalues --- 0.35662 0.35839 0.35933 0.36087 0.37130 Eigenvalues --- 0.38176 0.38801 0.40662 0.41190 0.41873 Eigenvalues --- 0.42421 0.43363 0.44796 0.45150 0.45849 Eigenvalues --- 0.46056 0.46243 0.46530 0.46738 0.47358 Eigenvalues --- 0.47462 0.48412 0.49426 0.49806 0.50849 Eigenvalues --- 0.51801 0.52897 0.54233 0.56445 0.59273 Eigenvalues --- 0.62764 0.66814 1.26729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.35757686D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.43709 -0.15341 -0.46807 0.01889 0.16550 Iteration 1 RMS(Cart)= 0.00045443 RMS(Int)= 0.00000006 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 3.31175 -0.00001 -0.00002 -0.00001 -0.00003 3.31172 R2 3.26269 0.00000 0.00000 -0.00001 -0.00001 3.26268 R3 2.57723 0.00000 0.00000 0.00000 0.00000 2.57722 R4 2.55731 0.00000 0.00000 -0.00001 -0.00001 2.55730 R5 2.67245 0.00000 0.00000 0.00000 0.00000 2.67245 R6 1.84939 -0.00001 0.00000 -0.00001 -0.00001 1.84938 R7 2.57362 0.00000 -0.00001 0.00000 0.00000 2.57362 R8 2.55239 0.00000 0.00000 0.00000 0.00000 2.55239 R9 2.74904 0.00001 0.00000 0.00001 0.00001 2.74905 R10 2.50401 0.00000 0.00001 0.00000 0.00000 2.50401 R11 2.57693 0.00001 -0.00001 0.00001 0.00000 2.57693 R12 2.50575 0.00000 0.00000 0.00000 0.00001 2.50575 R13 2.46835 0.00001 0.00001 0.00000 0.00001 2.46836 R14 2.61996 0.00000 0.00001 0.00000 0.00000 2.61997 R15 2.20027 0.00001 0.00000 0.00000 0.00000 2.20027 R16 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R17 2.04187 0.00000 -0.00001 0.00000 -0.00001 2.04187 R18 2.95333 0.00000 0.00000 0.00001 0.00001 2.95334 R19 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97895 0.00001 -0.00001 0.00002 0.00002 2.97897 R22 2.89495 0.00000 0.00001 0.00000 0.00000 2.89496 R23 2.91593 0.00000 0.00000 0.00000 0.00000 2.91593 R24 2.85526 0.00000 0.00001 -0.00001 -0.00001 2.85525 R25 2.06436 0.00000 -0.00001 0.00000 -0.00001 2.06435 R26 2.06398 0.00000 0.00000 0.00000 -0.00001 2.06397 R27 2.06544 0.00000 -0.00001 0.00000 0.00000 2.06543 R28 2.06417 0.00000 0.00000 0.00000 -0.00001 2.06416 R29 2.59504 0.00000 0.00000 0.00001 0.00001 2.59504 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78481 0.00000 0.00000 0.00001 0.00001 2.78482 R32 2.70574 0.00000 -0.00001 0.00000 -0.00001 2.70573 R33 2.65865 0.00000 0.00001 0.00000 0.00001 2.65866 R34 2.65732 0.00000 0.00000 0.00000 0.00001 2.65732 R35 2.62242 0.00000 -0.00001 0.00000 -0.00001 2.62242 R36 2.04920 0.00000 -0.00001 0.00000 -0.00001 2.04919 R37 2.65768 0.00000 0.00001 0.00000 0.00001 2.65768 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04895 R39 2.65556 0.00000 0.00000 0.00000 0.00000 2.65555 R40 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 -0.00001 2.04714 R43 2.64483 0.00000 -0.00001 0.00000 0.00000 2.64483 R44 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R45 2.62497 0.00000 0.00001 0.00000 0.00000 2.62498 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62430 0.00000 0.00000 0.00000 0.00000 2.62430 R48 2.63521 0.00000 0.00000 0.00000 0.00000 2.63521 R49 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R50 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55935 0.00000 0.00001 -0.00001 0.00000 1.55935 A2 1.86030 0.00001 -0.00001 0.00003 0.00003 1.86032 A3 1.90943 0.00000 0.00001 -0.00001 0.00000 1.90943 A4 2.11372 -0.00001 -0.00001 -0.00002 -0.00003 2.11369 A5 2.25990 0.00001 0.00000 0.00003 0.00003 2.25993 A6 1.78757 0.00000 0.00000 0.00002 0.00001 1.78759 A7 1.78653 0.00000 0.00000 0.00001 0.00001 1.78654 A8 1.96491 0.00000 0.00000 0.00000 0.00000 1.96490 A9 2.01069 0.00000 0.00000 -0.00002 -0.00001 2.01068 A10 2.12187 0.00000 -0.00002 0.00002 0.00000 2.12187 A11 2.15060 0.00000 0.00001 0.00000 0.00001 2.15061 A12 1.93054 0.00000 0.00000 0.00000 0.00000 1.93054 A13 2.14597 -0.00001 0.00001 -0.00002 -0.00001 2.14596 A14 2.20662 0.00000 -0.00001 0.00002 0.00001 2.20663 A15 1.97784 0.00000 -0.00002 0.00000 -0.00002 1.97782 A16 1.89209 0.00000 0.00003 0.00001 0.00004 1.89214 A17 1.85861 0.00000 -0.00002 -0.00002 -0.00003 1.85858 A18 1.92545 0.00000 0.00003 0.00000 0.00003 1.92548 A19 1.91177 0.00000 -0.00002 0.00000 -0.00002 1.91175 A20 1.89541 0.00000 -0.00001 0.00000 -0.00001 1.89540 A21 1.91630 0.00000 -0.00003 -0.00001 -0.00004 1.91627 A22 1.92321 0.00000 0.00002 0.00000 0.00001 1.92322 A23 1.87050 0.00000 0.00001 0.00000 0.00001 1.87051 A24 1.90617 0.00000 0.00001 0.00000 0.00001 1.90618 A25 1.91848 0.00000 0.00001 0.00000 0.00001 1.91849 A26 1.92902 0.00000 -0.00002 0.00001 -0.00001 1.92901 A27 1.95027 0.00000 0.00000 0.00001 0.00001 1.95028 A28 1.93439 0.00000 0.00001 -0.00002 -0.00001 1.93438 A29 1.88099 0.00000 -0.00001 0.00001 0.00000 1.88099 A30 1.91037 0.00000 0.00000 0.00002 0.00002 1.91039 A31 1.89748 0.00000 -0.00001 0.00000 0.00000 1.89748 A32 1.88877 0.00000 0.00000 -0.00001 -0.00001 1.88876 A33 1.92685 0.00001 0.00000 0.00002 0.00002 1.92687 A34 1.92352 0.00000 -0.00001 0.00000 -0.00001 1.92350 A35 1.93230 0.00000 0.00000 -0.00001 -0.00001 1.93229 A36 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A37 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A38 1.88830 0.00000 0.00000 -0.00001 0.00000 1.88830 A39 1.98024 0.00000 0.00000 0.00001 0.00001 1.98024 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-0.00001 0.00000 0.00010 D104 -3.14063 0.00000 0.00001 0.00000 0.00002 -3.14062 D105 -0.00825 0.00000 0.00002 -0.00003 -0.00001 -0.00826 D106 3.13108 0.00000 0.00000 0.00000 0.00000 3.13109 D107 -3.13851 0.00000 0.00000 -0.00001 -0.00001 -3.13852 D108 0.00082 0.00000 -0.00001 0.00002 0.00000 0.00082 D109 3.14076 0.00000 -0.00001 0.00001 0.00000 3.14076 D110 -0.00095 0.00000 0.00000 -0.00001 -0.00001 -0.00096 D111 -0.00170 0.00000 -0.00001 -0.00001 -0.00001 -0.00171 D112 3.13978 0.00000 0.00000 -0.00002 -0.00002 3.13976 D113 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D114 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D115 0.00087 0.00000 -0.00001 0.00002 0.00001 0.00088 D116 -3.14079 0.00000 0.00000 0.00001 0.00001 -3.14079 D117 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00005 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13846 0.00000 -0.00001 0.00002 0.00001 3.13847 D122 -0.00091 0.00000 0.00001 -0.00001 0.00000 -0.00091 D123 -0.00364 0.00000 -0.00001 0.00001 0.00001 -0.00364 D124 3.14017 0.00000 0.00001 -0.00001 0.00000 3.14017 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002619 0.000006 NO RMS Displacement 0.000454 0.000004 NO Predicted change in Energy=-4.906077D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976917 7.983167 6.710565 2 9 0 -1.988785 10.825151 2.785481 3 9 0 2.389313 9.334323 -0.082625 4 8 0 1.104847 8.426824 4.471980 5 7 0 1.120761 11.248682 5.074381 6 7 0 2.167454 10.974624 5.901486 7 7 0 2.657919 12.735675 4.555231 8 7 0 -0.490643 7.369597 6.505789 9 7 0 3.756465 4.160031 12.007146 10 6 0 3.056947 11.891288 5.548880 11 6 0 1.435980 12.297831 4.284299 12 6 0 -0.094591 10.450002 5.110276 13 6 0 -0.041259 9.199852 4.173932 14 6 0 -1.346337 8.340294 4.381232 15 6 0 -1.372265 7.107603 3.453449 16 6 0 -1.471291 7.891199 5.818461 17 6 0 -2.190245 7.271522 8.072781 18 6 0 -0.870297 7.017354 7.791856 19 6 0 2.973295 4.645446 11.295322 20 6 0 0.117605 6.413980 8.703813 21 6 0 -0.128758 6.319448 10.085746 22 6 0 0.800227 5.738850 10.937609 23 6 0 2.009953 5.242172 10.420122 24 6 0 2.271185 5.336968 9.042615 25 6 0 1.332411 5.916994 8.199200 26 6 0 0.081514 9.646294 2.713631 27 6 0 1.194896 9.281169 1.948193 28 6 0 1.299478 9.704228 0.629245 29 6 0 0.331993 10.489112 0.015674 30 6 0 -0.783324 10.860931 0.765623 31 6 0 -0.885315 10.437984 2.083747 32 1 0 4.023590 11.956923 6.029723 33 1 0 0.756440 12.705561 3.549807 34 1 0 0.927303 7.981375 5.325098 35 1 0 -2.204144 8.974387 4.145754 36 1 0 -2.740809 7.067480 8.978989 37 1 0 -1.046794 6.716175 10.504921 38 1 0 0.599720 5.674389 12.001217 39 1 0 3.203041 4.954312 8.641159 40 1 0 1.532657 5.981475 7.136525 41 1 0 1.971168 8.668920 2.387075 42 1 0 0.449429 10.798600 -1.016292 43 1 0 -1.572147 11.472101 0.342263 44 1 0 -0.935203 11.089778 4.840248 45 1 0 -0.221784 10.126427 6.143459 46 1 0 -0.493701 6.482242 3.626554 47 1 0 -2.268021 6.510835 3.643437 48 1 0 -1.382325 7.413438 2.404879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945661 0.000000 3 F 8.761819 5.442089 0.000000 4 O 4.676419 4.262254 4.818489 0.000000 5 N 5.489231 3.884291 5.645237 2.885485 0.000000 6 N 6.005662 5.196744 6.208815 3.108682 1.361902 7 N 7.680051 5.326722 5.757695 4.580956 2.200799 8 N 2.569040 5.293957 7.453958 2.792793 4.437664 9 N 9.381289 12.746405 13.221382 9.056231 10.259588 10 C 7.282200 5.850849 6.220744 4.119820 2.094494 11 C 6.631497 4.017992 5.362952 3.889674 1.350668 12 C 4.117524 3.022149 5.863509 2.437072 1.454737 13 C 4.066069 2.891756 4.903472 1.414201 2.521668 14 C 2.865680 3.022198 5.905014 2.454388 3.876306 15 C 3.735014 3.827067 5.622416 2.985604 5.098151 16 C 1.752489 4.251453 7.197894 2.955738 4.306401 17 C 1.726536 6.373729 9.578003 5.015787 5.980884 18 C 2.557310 6.388594 8.831809 4.112101 5.408616 19 C 8.219819 11.628775 12.320076 8.021715 9.259305 20 C 4.001432 7.676065 9.533653 4.789007 6.128087 21 C 4.719303 8.778094 10.900730 6.121861 7.139498 22 C 6.096859 10.005311 11.700350 7.008734 8.052233 23 C 6.792846 10.268754 11.278178 6.807468 8.089857 24 C 6.323243 9.349825 9.963072 5.638994 7.212401 25 C 5.005539 8.026750 9.021297 4.499244 6.183542 26 C 5.300516 2.383486 3.638999 2.371942 3.036581 27 C 6.462895 3.636035 2.356625 2.665993 3.694544 28 C 7.630993 4.088825 1.353266 4.054165 4.709194 29 C 7.877196 3.629155 2.361306 4.970815 5.175869 30 C 6.959576 2.352496 3.621559 4.819456 4.726657 31 C 5.639890 1.363808 4.078532 3.702589 3.691269 32 H 8.078452 6.924931 6.849065 4.838101 3.136989 33 H 6.799217 3.414146 5.217862 4.390829 2.139989 34 H 4.142760 4.800030 5.762933 0.978650 3.282618 35 H 2.856212 2.306958 6.253687 3.369818 4.133977 36 H 2.457637 7.283213 10.656903 6.078652 6.902185 37 H 4.441597 8.795498 11.434931 6.629649 7.398154 38 H 6.790714 10.870166 12.752136 8.032462 8.906475 39 H 7.147940 9.783189 9.795461 5.817457 7.528406 40 H 4.952219 7.402253 8.005721 3.641779 5.671470 41 H 6.606540 4.526509 2.591722 2.270672 3.820992 42 H 8.909031 4.516533 2.603650 6.014651 6.144067 43 H 7.396033 2.561531 4.521482 5.787450 5.449276 44 H 4.161456 2.324248 6.194248 3.374722 2.075346 45 H 3.536372 3.858306 6.797748 2.728084 2.050565 46 H 4.234414 4.669426 5.495830 2.655466 5.236568 47 H 3.475280 4.407650 6.598968 3.966577 5.998220 48 H 4.626689 3.486035 4.909452 3.389083 5.301017 6 7 8 9 10 6 N 0.000000 7 N 2.270300 0.000000 8 N 4.519611 6.520193 0.000000 9 N 9.286696 11.414005 7.655335 0.000000 10 C 1.325067 1.363654 5.826385 10.098062 0.000000 11 C 2.213870 1.325988 5.738849 11.456474 2.095704 12 C 2.453179 3.620592 3.404881 10.097583 3.493117 13 C 3.318535 4.464639 2.998223 10.058914 4.328186 14 C 4.647320 5.948421 2.487611 10.083042 5.775973 15 C 5.785874 7.009387 3.187896 10.399894 6.847802 16 C 4.770206 6.489613 1.306200 8.919129 6.048002 17 C 6.116946 8.107702 2.313813 7.779715 7.432721 18 C 5.334924 7.458100 1.386427 6.880399 6.649017 19 C 8.354720 10.534710 6.508417 1.164335 9.248288 20 C 5.731875 7.976701 2.472747 5.406810 6.970957 21 C 6.667180 8.917407 3.748315 4.842501 7.859852 22 C 7.392238 9.650977 4.895580 3.517943 8.484320 23 C 7.300951 9.537788 5.108905 2.596146 8.308787 24 C 6.454504 8.661816 4.265531 3.518477 7.468783 25 C 5.617509 7.844100 2.881184 4.843904 6.759468 26 C 4.034603 4.424209 4.459953 11.400603 4.683144 27 C 4.409329 4.568445 5.221765 11.574551 4.821297 28 C 5.492159 5.142801 6.571819 12.893080 5.663456 29 C 6.184450 5.573559 7.247738 13.984980 6.325176 30 C 5.924281 5.451417 6.724923 13.852205 6.220038 31 C 4.917571 4.893069 5.396779 12.626664 5.446161 32 H 2.103948 2.155374 6.453565 9.828147 1.081626 33 H 3.243069 2.151141 6.226200 12.391643 3.154627 34 H 3.290856 5.117724 1.943933 8.201012 4.457901 35 H 5.118048 6.160732 3.328844 10.977630 6.177067 36 H 6.987693 8.991349 3.357267 7.735474 8.285455 37 H 7.046800 9.238944 4.090148 5.644630 8.257410 38 H 8.231464 10.466167 5.853404 3.501193 9.290880 39 H 6.694954 8.805770 4.902724 3.502432 7.596392 40 H 5.182647 7.317686 2.533466 5.655610 6.306344 41 H 4.207835 4.659509 4.971173 10.773260 4.643230 42 H 7.130094 6.298536 8.320067 14.987229 7.148049 43 H 6.718412 6.102391 7.482597 14.762452 6.979477 44 H 3.281153 3.962416 4.100172 11.018057 4.133019 45 H 2.546851 4.198016 2.793507 9.263216 3.770721 46 H 5.695485 7.064034 3.012873 9.679405 6.749831 47 H 6.685629 7.990299 3.477011 10.572244 7.806105 48 H 6.124478 7.019529 4.196962 11.366413 7.045780 11 12 13 14 15 11 C 0.000000 12 C 2.537589 0.000000 13 C 3.433933 1.562838 0.000000 14 C 4.838676 2.559149 1.576401 0.000000 15 C 5.959448 3.943242 2.582281 1.543043 0.000000 16 C 5.497662 2.990703 2.542054 1.510936 2.493414 17 C 7.264013 4.823997 4.851559 3.934716 4.694059 18 C 6.745762 4.424440 4.305807 3.689056 4.368283 19 C 10.491748 9.019956 8.974651 8.950741 9.297370 20 C 7.475956 5.408143 5.320352 4.953636 5.501559 21 C 8.476217 6.466680 6.576772 6.173151 6.793738 22 C 9.364345 7.546752 7.644212 7.373014 7.912387 23 C 9.368036 7.729493 7.673695 7.571739 7.965787 24 C 8.473060 6.870466 6.631240 6.620794 6.902800 25 C 7.486806 5.667976 5.372794 5.255944 5.590615 26 C 3.366337 2.533943 1.531947 2.554464 3.017574 27 C 3.823056 3.609393 2.547274 3.641811 3.685173 28 C 4.483841 4.751762 3.823189 4.789369 4.675125 29 C 4.765650 5.112580 4.369510 5.147068 5.114430 30 C 4.401258 4.418057 3.863472 4.443335 4.653894 31 C 3.699983 3.128141 2.571823 3.145041 3.633818 32 H 3.139816 4.480581 5.250562 6.680841 7.698594 33 H 1.080509 2.871735 3.649089 4.916146 5.989808 34 H 4.469206 2.680399 1.935971 2.487799 3.091045 35 H 4.931023 2.749175 2.174788 1.092409 2.157821 36 H 8.175712 5.780214 5.909582 4.970310 5.692637 37 H 8.718668 6.629506 6.874676 6.342480 7.069824 38 H 10.203927 8.412706 8.608492 8.304117 8.888598 39 H 8.719633 7.317385 6.964640 7.092862 7.244475 40 H 6.931154 5.169271 4.648884 4.630796 4.824084 41 H 4.129755 3.854275 2.743101 3.884648 3.841016 42 H 5.596182 6.160545 5.452999 6.196879 6.076233 43 H 5.026959 5.095273 4.710459 5.115905 5.363606 44 H 2.718636 1.090347 2.194296 2.817692 4.239334 45 H 3.304490 1.090113 2.184072 2.749606 4.203934 46 H 6.162578 4.254861 2.808866 2.179193 1.092207 47 H 6.900699 4.732067 3.531388 2.177329 1.092981 48 H 5.944103 4.265930 2.849435 2.183193 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.445987 0.000000 18 C 2.240331 1.373238 0.000000 19 C 7.764359 6.628966 5.716068 0.000000 20 C 3.609989 2.541604 1.473661 4.242476 0.000000 21 C 4.741573 3.034502 2.509758 3.726673 1.406901 22 C 5.999840 4.415795 3.784308 2.458804 2.431382 23 C 6.349148 5.222063 4.284262 1.431812 2.810664 24 C 5.561060 4.958571 3.775845 2.458831 2.431593 25 C 4.174464 3.776219 2.495725 3.727641 1.406194 26 C 3.889927 6.286566 5.797037 10.344868 6.806719 27 C 4.900974 7.280689 6.598354 10.584019 7.417528 28 C 6.155664 8.573357 7.951742 11.923009 8.798931 29 C 6.608580 9.035018 8.600443 12.975183 9.598772 30 C 5.901168 8.261830 8.009282 12.791365 9.143408 31 C 4.558242 6.899119 6.654580 11.545366 7.811768 32 H 6.838747 8.046044 7.173186 9.071238 7.289149 33 H 5.769546 7.659571 7.279901 11.396180 8.158179 34 H 2.450468 4.215776 3.200875 7.138493 3.811568 35 H 2.123280 4.280360 4.347779 9.831680 5.720323 36 H 3.504159 1.079800 2.215990 6.624397 2.945050 37 H 4.850132 2.744302 2.735430 4.590618 2.165903 38 H 6.886930 5.076155 4.656525 2.681580 3.413547 39 H 6.200186 5.897461 4.644302 2.681933 3.413864 40 H 3.795792 4.049789 2.697535 4.599566 2.155417 41 H 4.922375 7.183128 6.325603 9.825959 6.958565 42 H 7.671766 10.100466 9.675896 13.993108 10.668432 43 H 6.543836 8.819741 8.708261 13.683340 9.917428 44 H 3.387507 5.157857 5.029994 9.923395 6.156186 45 H 2.581305 3.968325 3.578284 8.172599 4.522484 46 H 2.783037 4.823915 4.216385 8.614168 5.114382 47 H 2.696463 4.494862 4.406765 9.460572 5.595355 48 H 3.448001 5.726953 5.425733 10.279747 6.551738 21 22 23 24 25 21 C 0.000000 22 C 1.387724 0.000000 23 C 2.417937 1.406386 0.000000 24 C 2.795195 2.432330 1.405259 0.000000 25 C 2.419926 2.795325 2.418045 1.388911 0.000000 26 C 8.090748 9.133372 9.083235 7.963729 6.750103 27 C 8.760344 9.670233 9.420796 8.188159 7.100118 28 C 10.145048 11.056032 10.783134 9.529006 8.464540 29 C 10.908930 11.919434 11.772785 10.573113 9.427365 30 C 10.388370 11.498376 11.514435 10.409265 9.174798 31 C 9.031429 10.164339 10.240810 9.187475 7.921895 32 H 8.091628 8.552302 8.271531 7.481461 6.959154 33 H 9.180660 10.154635 10.221287 9.314589 8.248227 34 H 5.151800 6.045275 5.885120 4.755927 3.561776 35 H 6.829307 8.100879 8.429456 7.565622 6.187511 36 H 2.933816 4.259154 5.289457 5.302717 4.303814 37 H 1.084384 2.133980 3.394640 3.879372 3.408174 38 H 2.148443 1.084260 2.162274 3.414816 3.879565 39 H 3.879602 3.415069 2.161256 1.084412 2.149730 40 H 3.401828 3.878603 3.399469 2.143360 1.083298 41 H 8.318608 9.114168 8.733496 7.449035 6.462345 42 H 11.985506 12.985372 12.810179 11.590075 10.465899 43 H 11.116145 12.278424 12.377670 11.318445 10.051226 44 H 7.135941 8.295901 8.602525 7.812531 6.571327 45 H 5.481183 6.578694 6.864870 6.128533 4.935678 46 H 6.471541 7.461796 7.345653 6.187888 4.956136 47 H 6.790908 7.950790 8.113817 7.150768 5.837015 48 H 7.859006 8.965225 8.970288 7.856169 6.571400 26 27 28 29 30 26 C 0.000000 27 C 1.399582 0.000000 28 C 2.414841 1.389078 0.000000 29 C 2.837615 2.436874 1.388719 0.000000 30 C 2.453166 2.794186 2.386342 1.394492 0.000000 31 C 1.399388 2.384087 2.725306 2.400288 1.388070 32 H 5.645833 5.640927 6.454501 7.207714 7.212376 33 H 3.242503 3.805768 4.222863 4.193197 3.677663 34 H 3.210463 3.628299 5.015752 5.901959 5.657464 35 H 2.779689 4.059170 5.017357 5.077790 4.123478 36 H 7.339653 8.355973 9.643370 10.074260 9.256425 37 H 8.400170 9.209883 10.581229 11.232115 10.587839 38 H 10.114535 10.697027 12.085156 12.919229 12.451972 39 H 8.178888 8.218889 9.506630 10.643116 10.620891 40 H 5.924416 6.157991 7.500530 8.512750 8.352321 41 H 2.152368 1.081695 2.147788 3.409331 3.875725 42 H 3.921161 3.412695 2.151285 1.083756 2.167669 43 H 3.419292 3.877592 3.384371 2.167644 1.083976 44 H 2.764029 4.021488 4.964483 5.024251 4.083871 45 H 3.476527 4.507960 5.735769 6.163438 5.456734 46 H 3.342982 3.674541 4.751899 5.456669 5.238485 47 H 4.026904 4.747673 5.657752 5.978915 5.423050 48 H 2.687712 3.215439 3.948754 4.255227 3.864087 31 32 33 34 35 31 C 0.000000 32 H 6.478831 0.000000 33 H 3.160157 4.169498 0.000000 34 H 4.452737 5.088072 5.049632 0.000000 35 H 2.851894 7.157481 4.800195 3.490399 0.000000 36 H 7.896044 8.852228 8.572907 5.257488 5.223453 37 H 9.208371 8.555795 9.354037 5.685803 6.846749 38 H 11.101953 9.319435 10.994920 7.071072 8.969946 39 H 9.475493 7.518608 9.591120 5.033722 8.099834 40 H 7.158046 6.567781 7.660313 2.765379 5.644990 41 H 3.373587 5.319049 4.372868 3.192859 4.540869 42 H 3.394382 7.985153 4.957824 6.955454 6.084072 43 H 2.138669 7.993405 4.151154 6.577315 4.593969 44 H 2.832952 5.172661 2.671638 3.655979 2.562696 45 H 4.125361 4.624593 3.786276 2.567366 3.041015 46 H 4.263978 7.493549 6.348105 2.674267 3.066915 47 H 4.446010 8.656709 6.894255 3.898791 2.515052 48 H 3.081886 7.937674 5.821661 3.766246 2.478426 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.715263 2.456670 0.000000 39 H 6.317354 4.963755 4.311122 0.000000 40 H 4.778765 4.305745 4.962852 2.471673 0.000000 41 H 8.259580 8.878103 10.162667 7.377628 5.474663 42 H 11.135732 12.314350 13.990556 11.619141 9.531344 43 H 9.765219 11.232740 13.200821 11.582559 9.270857 44 H 6.047171 7.157470 9.108343 8.319612 6.120293 45 H 4.872666 5.597571 7.403299 6.687205 4.609216 46 H 5.834428 6.904532 8.484289 6.414572 4.083723 47 H 5.385304 6.972340 8.875588 7.571824 5.189127 48 H 6.721911 8.136918 9.952010 8.121827 5.738999 41 42 43 44 45 41 H 0.000000 42 H 4.293499 0.000000 43 H 4.959250 2.527063 0.000000 44 H 4.508392 6.025035 4.558918 0.000000 45 H 4.587351 7.222492 6.106406 1.770698 0.000000 46 H 3.520433 6.409092 6.070281 4.785119 4.437210 47 H 4.920010 6.890757 5.999679 4.916856 4.848680 48 H 3.580846 5.149665 4.556662 4.432427 4.762788 46 47 48 46 H 0.000000 47 H 1.774631 0.000000 48 H 1.774618 1.770078 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268491 0.0712038 0.0648100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9932223722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.000987 0.000093 0.000030 Rot= 1.000000 0.000000 -0.000013 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3687. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1341 714. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3687. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1341 714. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445360 A.U. after 6 cycles NFock= 6 Conv=0.62D-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 0.000002888 0.000003187 0.000001693 2 9 0.000000626 0.000001598 -0.000000237 3 9 -0.000003337 -0.000000040 0.000000269 4 8 -0.000006021 -0.000003024 0.000006573 5 7 0.000001965 0.000004783 -0.000008313 6 7 0.000002479 -0.000000212 0.000002760 7 7 0.000002346 0.000002486 -0.000009666 8 7 0.000003611 -0.000003012 0.000007481 9 7 0.000002760 -0.000005653 -0.000000011 10 6 -0.000003705 -0.000012621 0.000006305 11 6 0.000009986 0.000004999 0.000004086 12 6 -0.000001008 -0.000006879 0.000005549 13 6 0.000006187 0.000005485 -0.000006634 14 6 -0.000012100 -0.000008448 0.000001431 15 6 0.000004710 0.000005535 0.000002466 16 6 -0.000002212 0.000004472 -0.000002946 17 6 -0.000002081 0.000001889 -0.000000534 18 6 0.000003948 0.000002411 -0.000006724 19 6 -0.000002491 -0.000000434 -0.000004049 20 6 -0.000000230 -0.000001098 0.000001748 21 6 -0.000000819 0.000001833 -0.000004951 22 6 0.000006429 -0.000004578 0.000002205 23 6 -0.000002771 -0.000001608 -0.000000092 24 6 0.000002692 -0.000004068 -0.000000544 25 6 -0.000003883 0.000000039 0.000000172 26 6 -0.000006209 0.000001597 0.000002955 27 6 -0.000002081 0.000002453 -0.000002367 28 6 0.000004604 -0.000003142 0.000000154 29 6 -0.000005397 0.000001676 0.000001881 30 6 0.000000667 0.000002198 -0.000002426 31 6 0.000001215 0.000000218 0.000008051 32 1 0.000003002 -0.000002015 -0.000002523 33 1 -0.000000782 -0.000001861 0.000001269 34 1 0.000003362 0.000000885 -0.000006419 35 1 -0.000000041 0.000002843 0.000001179 36 1 0.000000078 0.000002448 0.000001016 37 1 0.000001041 0.000000149 -0.000000059 38 1 0.000001589 -0.000001381 -0.000001588 39 1 -0.000002423 -0.000002285 -0.000001034 40 1 -0.000002628 -0.000000235 -0.000001915 41 1 -0.000000405 -0.000002319 -0.000001552 42 1 -0.000001367 0.000001087 -0.000000538 43 1 0.000000269 0.000002163 0.000000970 44 1 0.000003432 0.000001332 0.000000341 45 1 0.000003255 0.000002065 0.000001931 46 1 -0.000003779 -0.000000006 -0.000001081 47 1 -0.000004116 0.000001807 0.000001450 48 1 -0.000003258 0.000003281 0.000002267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012621 RMS 0.000003737 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 0.000008456 RMS 0.000001859 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -6.25D-09 DEPred=-4.91D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.06D-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 --- 0.00061 0.00202 0.00232 0.00384 0.00434 Eigenvalues --- 0.00796 0.00918 0.01253 0.01533 0.01575 Eigenvalues --- 0.01739 0.01814 0.01945 0.02001 0.02024 Eigenvalues --- 0.02082 0.02091 0.02115 0.02129 0.02130 Eigenvalues --- 0.02136 0.02162 0.02165 0.02167 0.02188 Eigenvalues --- 0.02195 0.02215 0.02227 0.02239 0.02286 Eigenvalues --- 0.02400 0.02438 0.02631 0.03169 0.04374 Eigenvalues --- 0.04544 0.04789 0.05114 0.05468 0.05514 Eigenvalues --- 0.05605 0.06023 0.06546 0.06633 0.06760 Eigenvalues --- 0.07357 0.08394 0.08419 0.09777 0.12841 Eigenvalues --- 0.15743 0.15881 0.15955 0.15962 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16028 0.16137 0.16452 0.17244 0.18174 Eigenvalues --- 0.18967 0.19139 0.21417 0.22007 0.22081 Eigenvalues --- 0.22344 0.22869 0.22992 0.23557 0.23685 Eigenvalues --- 0.24013 0.24393 0.24627 0.24839 0.24983 Eigenvalues --- 0.25006 0.25259 0.25627 0.25781 0.26267 Eigenvalues --- 0.26834 0.28278 0.28843 0.29314 0.30438 Eigenvalues --- 0.31379 0.32150 0.33998 0.34461 0.34483 Eigenvalues --- 0.34625 0.34886 0.34954 0.35172 0.35360 Eigenvalues --- 0.35389 0.35411 0.35461 0.35487 0.35544 Eigenvalues --- 0.35698 0.35874 0.35947 0.36393 0.36889 Eigenvalues --- 0.37650 0.38311 0.40699 0.41225 0.41875 Eigenvalues --- 0.42421 0.43258 0.44794 0.45184 0.45812 Eigenvalues --- 0.46056 0.46227 0.46605 0.46976 0.47300 Eigenvalues --- 0.47430 0.48507 0.49701 0.50370 0.50806 Eigenvalues --- 0.51836 0.52944 0.54104 0.54919 0.59752 Eigenvalues --- 0.63269 0.63482 1.25836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.48907556D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20573 0.09757 -0.56107 0.05174 0.20603 Iteration 1 RMS(Cart)= 0.00017300 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31172 0.00000 -0.00001 0.00000 -0.00002 3.31171 R2 3.26268 0.00000 0.00000 0.00000 -0.00001 3.26267 R3 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R4 2.55730 0.00000 0.00000 0.00000 -0.00001 2.55730 R5 2.67245 0.00000 0.00000 -0.00001 0.00000 2.67245 R6 1.84938 -0.00001 -0.00001 -0.00001 -0.00001 1.84937 R7 2.57362 0.00000 0.00000 0.00000 0.00000 2.57362 R8 2.55239 0.00000 0.00000 0.00000 0.00000 2.55240 R9 2.74905 0.00000 0.00001 0.00000 0.00001 2.74906 R10 2.50401 -0.00001 0.00000 -0.00001 -0.00001 2.50401 R11 2.57693 0.00001 0.00000 0.00001 0.00001 2.57695 R12 2.50575 0.00000 0.00000 -0.00001 0.00000 2.50575 R13 2.46836 0.00001 0.00001 0.00000 0.00001 2.46837 R14 2.61997 0.00000 0.00000 0.00000 -0.00001 2.61996 R15 2.20027 0.00000 0.00000 0.00000 0.00000 2.20028 R16 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04186 R18 2.95334 0.00000 0.00000 0.00000 0.00001 2.95334 R19 2.06046 0.00000 0.00000 0.00000 0.00000 2.06045 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R21 2.97897 0.00000 0.00002 0.00001 0.00002 2.97899 R22 2.89496 0.00000 0.00000 -0.00001 -0.00001 2.89495 R23 2.91593 0.00000 0.00000 -0.00001 -0.00002 2.91591 R24 2.85525 0.00000 -0.00001 -0.00001 -0.00001 2.85524 R25 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R26 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59504 0.00000 0.00000 0.00000 0.00001 2.59505 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78482 0.00000 0.00000 0.00000 0.00001 2.78482 R32 2.70573 0.00000 0.00000 0.00000 0.00000 2.70573 R33 2.65866 0.00000 0.00000 0.00000 0.00000 2.65866 R34 2.65732 0.00000 0.00000 0.00000 0.00000 2.65732 R35 2.62242 0.00001 0.00000 0.00000 0.00001 2.62242 R36 2.04919 0.00000 0.00000 0.00000 0.00000 2.04918 R37 2.65768 0.00000 0.00000 0.00000 0.00000 2.65768 R38 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R39 2.65555 0.00000 0.00000 0.00000 0.00000 2.65555 R40 2.62466 0.00000 0.00000 0.00000 0.00000 2.62467 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04713 R43 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R44 2.64446 0.00000 0.00000 -0.00001 -0.00001 2.64445 R45 2.62498 0.00000 0.00000 0.00000 0.00000 2.62498 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62430 0.00000 0.00000 0.00000 0.00001 2.62430 R48 2.63521 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R50 2.62307 0.00000 0.00000 0.00000 0.00001 2.62308 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55935 0.00000 0.00000 0.00000 0.00000 1.55935 A2 1.86032 0.00001 0.00003 0.00000 0.00003 1.86035 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11369 -0.00001 -0.00002 -0.00002 -0.00004 2.11365 A5 2.25993 0.00001 0.00002 0.00002 0.00004 2.25996 A6 1.78759 0.00000 0.00000 0.00000 -0.00001 1.78758 A7 1.78654 0.00000 -0.00001 0.00000 -0.00001 1.78653 A8 1.96490 0.00000 -0.00001 0.00000 -0.00001 1.96490 A9 2.01068 0.00000 0.00000 0.00000 0.00001 2.01069 A10 2.12187 0.00000 0.00000 0.00001 0.00000 2.12187 A11 2.15061 0.00000 0.00000 -0.00001 -0.00001 2.15060 A12 1.93054 0.00000 0.00000 0.00000 0.00000 1.93054 A13 2.14596 0.00000 -0.00001 -0.00001 -0.00002 2.14594 A14 2.20663 0.00000 0.00001 0.00001 0.00002 2.20665 A15 1.97782 0.00000 -0.00002 0.00001 -0.00001 1.97782 A16 1.89214 0.00000 0.00002 -0.00001 0.00001 1.89214 A17 1.85858 0.00000 -0.00002 0.00000 -0.00002 1.85856 A18 1.92548 0.00000 0.00001 -0.00001 0.00000 1.92549 A19 1.91175 0.00000 0.00000 0.00001 0.00001 1.91176 A20 1.89540 0.00000 0.00000 0.00000 0.00000 1.89540 A21 1.91627 0.00000 -0.00002 0.00002 0.00000 1.91626 A22 1.92322 0.00000 0.00001 -0.00001 0.00000 1.92321 A23 1.87051 0.00000 0.00000 0.00001 0.00000 1.87051 A24 1.90618 0.00000 0.00001 -0.00001 0.00000 1.90618 A25 1.91849 0.00000 0.00000 0.00000 0.00000 1.91849 A26 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A27 1.95028 0.00000 0.00000 -0.00001 -0.00001 1.95027 A28 1.93438 0.00000 -0.00001 -0.00001 -0.00002 1.93435 A29 1.88099 0.00000 0.00000 -0.00001 0.00000 1.88099 A30 1.91039 0.00000 0.00001 0.00002 0.00003 1.91042 A31 1.89748 0.00000 0.00000 0.00001 0.00000 1.89748 A32 1.88876 0.00000 -0.00001 0.00001 0.00000 1.88876 A33 1.92687 0.00000 0.00001 0.00001 0.00003 1.92689 A34 1.92350 0.00000 -0.00001 0.00000 -0.00001 1.92349 A35 1.93229 0.00000 -0.00001 -0.00001 -0.00002 1.93227 A36 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A37 1.89638 0.00000 0.00000 0.00000 0.00001 1.89639 A38 1.88830 0.00000 0.00000 0.00000 0.00000 1.88829 A39 1.98024 0.00000 0.00000 0.00000 0.00000 1.98025 A40 2.14084 0.00000 0.00001 -0.00001 0.00000 2.14084 A41 2.16173 0.00000 -0.00001 0.00001 0.00000 2.16173 A42 1.93140 0.00000 0.00000 0.00000 0.00000 1.93140 A43 2.10333 0.00000 -0.00001 -0.00001 -0.00001 2.10332 A44 2.24824 0.00000 0.00001 0.00000 0.00001 2.24825 A45 1.98881 0.00000 0.00000 0.00000 0.00000 1.98881 A46 2.08805 0.00000 0.00000 0.00000 0.00000 2.08805 A47 2.20625 0.00000 0.00000 0.00000 0.00000 2.20625 A48 2.11528 0.00000 0.00000 0.00001 0.00001 2.11529 A49 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A50 2.07146 0.00000 0.00000 -0.00001 -0.00001 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11047 A52 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A53 2.07432 0.00000 0.00000 -0.00001 -0.00001 2.07431 A54 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A55 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A59 2.09067 0.00000 0.00000 0.00000 0.00000 2.09067 A60 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A63 2.11017 0.00000 0.00000 0.00000 0.00001 2.11017 A64 2.08366 0.00000 0.00000 -0.00001 -0.00001 2.08365 A65 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A66 2.10488 0.00000 -0.00001 0.00001 0.00000 2.10488 A67 2.13953 0.00000 0.00001 -0.00001 0.00000 2.13953 A68 2.03872 0.00000 0.00000 0.00000 0.00000 2.03872 A69 2.09409 0.00000 0.00000 0.00000 0.00001 2.09409 A70 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A71 2.09856 0.00000 0.00000 0.00000 -0.00001 2.09855 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07502 0.00000 0.00000 0.00000 0.00001 2.07503 A74 2.14028 0.00000 -0.00001 -0.00001 -0.00001 2.14027 A75 2.06041 0.00000 0.00000 0.00000 0.00001 2.06042 A76 2.10206 0.00000 0.00000 0.00000 0.00000 2.10205 A77 2.12071 0.00000 0.00000 0.00000 0.00000 2.12071 A78 2.08084 0.00000 0.00000 0.00000 0.00000 2.08084 A79 2.12036 0.00000 0.00000 0.00000 -0.00001 2.12036 A80 2.08198 0.00000 0.00001 0.00000 0.00000 2.08198 A81 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A82 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 A83 2.15202 0.00000 0.00000 0.00000 0.00000 2.15202 A84 3.14143 0.00000 0.00001 0.00000 0.00001 3.14143 A85 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00102 0.00000 0.00000 -0.00001 -0.00001 0.00101 D2 3.11438 0.00000 0.00001 0.00002 0.00003 3.11441 D3 0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D4 -3.11502 0.00000 0.00000 -0.00002 -0.00003 -3.11505 D5 1.27710 0.00000 0.00010 0.00001 0.00011 1.27721 D6 -0.82316 0.00000 0.00009 0.00002 0.00011 -0.82305 D7 -2.92293 0.00000 0.00009 0.00002 0.00011 -2.92282 D8 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D9 3.12557 0.00000 -0.00002 -0.00002 -0.00005 3.12553 D10 -0.00065 0.00000 0.00000 0.00007 0.00007 -0.00058 D11 -3.13142 0.00000 0.00000 0.00003 0.00003 -3.13140 D12 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0.00000 0.00001 0.00000 0.00001 -3.14061 D105 -0.00826 0.00000 -0.00002 -0.00001 -0.00002 -0.00828 D106 3.13109 0.00000 0.00000 -0.00001 -0.00001 3.13107 D107 -3.13852 0.00000 -0.00001 0.00001 -0.00001 -3.13853 D108 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D109 3.14076 0.00000 0.00000 0.00000 -0.00001 3.14075 D110 -0.00096 0.00000 0.00000 0.00000 -0.00001 -0.00097 D111 -0.00171 0.00000 -0.00001 -0.00001 -0.00002 -0.00173 D112 3.13976 0.00000 -0.00002 -0.00001 -0.00002 3.13974 D113 -3.14084 0.00000 0.00000 0.00001 0.00001 -3.14083 D114 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D115 0.00088 0.00000 0.00000 0.00001 0.00001 0.00089 D116 -3.14079 0.00000 0.00000 0.00000 0.00001 -3.14078 D117 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14102 0.00000 0.00000 -0.00001 0.00000 -3.14102 D119 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13847 0.00000 0.00001 0.00000 0.00001 3.13848 D122 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D123 -0.00364 0.00000 0.00001 0.00000 0.00001 -0.00363 D124 3.14017 0.00000 0.00000 0.00000 -0.00001 3.14016 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001048 0.000006 NO RMS Displacement 0.000173 0.000004 NO Predicted change in Energy=-2.165055D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976777 7.983571 6.710722 2 9 0 -1.988860 10.825037 2.785383 3 9 0 2.389391 9.334345 -0.082566 4 8 0 1.104866 8.426939 4.472032 5 7 0 1.120668 11.248800 5.074328 6 7 0 2.167240 10.974883 5.901630 7 7 0 2.657918 12.735668 4.555090 8 7 0 -0.490622 7.369558 6.505803 9 7 0 3.756414 4.159692 12.007034 10 6 0 3.056799 11.891450 5.548952 11 6 0 1.435991 12.297823 4.284118 12 6 0 -0.094669 10.450091 5.110226 13 6 0 -0.041270 9.199900 4.173933 14 6 0 -1.346317 8.340280 4.381258 15 6 0 -1.372166 7.107562 3.453522 16 6 0 -1.471244 7.891273 5.818510 17 6 0 -2.190126 7.271887 8.072925 18 6 0 -0.870242 7.017465 7.791917 19 6 0 2.973252 4.645173 11.295243 20 6 0 0.117622 6.413973 8.703843 21 6 0 -0.128775 6.319289 10.085760 22 6 0 0.800190 5.738600 10.937588 23 6 0 2.009928 5.241976 10.420079 24 6 0 2.271189 5.336905 9.042587 25 6 0 1.332434 5.917023 8.199212 26 6 0 0.081500 9.646286 2.713620 27 6 0 1.194918 9.281193 1.948217 28 6 0 1.299519 9.704212 0.629260 29 6 0 0.332001 10.489024 0.015642 30 6 0 -0.783351 10.860815 0.765552 31 6 0 -0.885351 10.437908 2.083692 32 1 0 4.023388 11.957149 6.029891 33 1 0 0.756527 12.705426 3.549485 34 1 0 0.927314 7.981430 5.325108 35 1 0 -2.204150 8.974322 4.145744 36 1 0 -2.740662 7.068034 8.979191 37 1 0 -1.046828 6.715947 10.504956 38 1 0 0.599654 5.674025 12.001181 39 1 0 3.203050 4.954286 8.641113 40 1 0 1.532697 5.981611 7.136547 41 1 0 1.971206 8.668984 2.387131 42 1 0 0.449444 10.798484 -1.016332 43 1 0 -1.572191 11.471929 0.342148 44 1 0 -0.935294 11.089829 4.840152 45 1 0 -0.221863 10.126569 6.143424 46 1 0 -0.493580 6.482240 3.626637 47 1 0 -2.267900 6.510763 3.643522 48 1 0 -1.382245 7.413379 2.404949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945523 0.000000 3 F 8.761798 5.442093 0.000000 4 O 4.676335 4.262253 4.818480 0.000000 5 N 5.488949 3.884328 5.645207 2.885466 0.000000 6 N 6.005288 5.196789 6.208971 3.108764 1.361900 7 N 7.679776 5.326811 5.757513 4.580832 2.200801 8 N 2.569040 5.294014 7.453957 2.792823 4.437780 9 N 9.381302 12.746523 13.221355 9.056289 10.259874 10 C 7.281845 5.850917 6.220789 4.119786 2.094486 11 C 6.631266 4.018073 5.362752 3.889563 1.350670 12 C 4.117263 3.022158 5.863491 2.437072 1.454740 13 C 4.065950 2.891756 4.903466 1.414199 2.521667 14 C 2.865666 3.022201 5.905032 2.454393 3.876319 15 C 3.735173 3.827054 5.622436 2.985599 5.098145 16 C 1.752480 4.251442 7.197893 2.955721 4.306368 17 C 1.726531 6.373656 9.577982 5.015730 5.980700 18 C 2.557310 6.388607 8.831797 4.112093 5.408624 19 C 8.219829 11.628887 12.320056 8.021773 9.259576 20 C 4.001434 7.676127 9.533651 4.789040 6.128216 21 C 4.719304 8.778223 10.900761 6.121928 7.139723 22 C 6.096866 10.005453 11.700373 7.008809 8.052504 23 C 6.792856 10.268859 11.278166 6.807525 8.090103 24 C 6.323257 9.349878 9.963028 5.639024 7.212578 25 C 5.005549 8.026776 9.021258 4.499259 6.183655 26 C 5.300424 2.383483 3.639001 2.371940 3.036587 27 C 6.462841 3.636034 2.356623 2.665989 3.694531 28 C 7.630956 4.088832 1.353262 4.054160 4.709180 29 C 7.877144 3.629154 2.361310 4.970807 5.175863 30 C 6.959504 2.352498 3.621561 4.819451 4.726666 31 C 5.639790 1.363807 4.078537 3.702584 3.691282 32 H 8.078067 6.925001 6.849174 4.838087 3.136981 33 H 6.799036 3.414215 5.217493 4.390659 2.139977 34 H 4.142687 4.800039 5.762897 0.978642 3.282679 35 H 2.856160 2.306963 6.253706 3.369818 4.133996 36 H 2.457623 7.283100 10.656878 6.078585 6.901929 37 H 4.441597 8.795673 11.435001 6.629740 7.398413 38 H 6.790716 10.870339 12.752178 8.032550 8.906788 39 H 7.147953 9.783211 9.795383 5.817468 7.528557 40 H 4.952224 7.402214 8.005645 3.641745 5.671489 41 H 6.606494 4.526510 2.591715 2.270670 3.820981 42 H 8.908989 4.516533 2.603654 6.014644 6.144060 43 H 7.395961 2.561539 4.521480 5.787447 5.449294 44 H 4.161193 2.324262 6.194224 3.374722 2.075352 45 H 3.536073 3.858313 6.797737 2.728096 2.050551 46 H 4.234600 4.669418 5.495836 2.655480 5.236573 47 H 3.475541 4.407633 6.598992 3.966573 5.998215 48 H 4.626805 3.485989 4.909489 3.389079 5.301001 6 7 8 9 10 6 N 0.000000 7 N 2.270308 0.000000 8 N 4.519693 6.520255 0.000000 9 N 9.286994 11.414268 7.655331 0.000000 10 C 1.325063 1.363661 5.826428 10.098335 0.000000 11 C 2.213874 1.325986 5.738947 11.456743 2.095701 12 C 2.453153 3.620604 3.405011 10.097818 3.493100 13 C 3.318587 4.464589 2.998280 10.059004 4.328181 14 C 4.647338 5.948407 2.487611 10.083037 5.775963 15 C 5.785914 7.009322 3.187818 10.399752 6.847784 16 C 4.770129 6.489559 1.306207 8.919133 6.047913 17 C 6.116645 8.107503 2.313811 7.779737 7.432431 18 C 5.334852 7.458070 1.386424 6.880409 6.648930 19 C 8.354996 10.534952 6.508413 1.164337 9.248534 20 C 5.731948 7.976784 2.472748 5.406816 6.971001 21 C 6.667323 8.917617 3.748345 4.842504 7.859993 22 C 7.392453 9.651238 4.895604 3.517943 8.484530 23 C 7.301189 9.537998 5.108905 2.596147 8.308991 24 C 6.454705 8.661922 4.265507 3.518475 7.468918 25 C 5.617627 7.844134 2.881150 4.843904 6.759518 26 C 4.034710 4.424163 4.459985 11.400669 4.683190 27 C 4.409475 4.568320 5.221780 11.574577 4.821341 28 C 5.492307 5.142675 6.571832 12.893091 5.663516 29 C 6.184579 5.573498 7.247756 13.985011 6.325254 30 C 5.924381 5.451422 6.724957 13.852271 6.220118 31 C 4.917653 4.893083 5.396819 12.626746 5.446224 32 H 2.103945 2.155374 6.453586 9.828421 1.081625 33 H 3.243065 2.151149 6.226289 12.391893 3.154628 34 H 3.290981 5.117684 1.943958 8.201075 4.457922 35 H 5.118049 6.160762 3.328862 10.977653 6.177071 36 H 6.987299 8.991074 3.357267 7.735521 8.285073 37 H 7.046942 9.239215 4.090208 5.644627 8.257576 38 H 8.231704 10.466496 5.853436 3.501196 9.291136 39 H 6.695167 8.805831 4.902683 3.502430 7.596518 40 H 5.182705 7.317604 2.533388 5.655612 6.306309 41 H 4.208005 4.659349 4.971174 10.773264 4.643265 42 H 7.130227 6.298475 8.320083 14.987251 7.148135 43 H 6.718500 6.102437 7.482639 14.762534 6.979567 44 H 3.281107 3.962476 4.100310 11.018308 4.133013 45 H 2.546746 4.198017 2.793682 9.263489 3.770654 46 H 5.695560 7.063945 3.012796 9.679242 6.749818 47 H 6.685647 7.990248 3.476909 10.572049 7.806079 48 H 6.124536 7.019457 4.196894 11.366281 7.045778 11 12 13 14 15 11 C 0.000000 12 C 2.537614 0.000000 13 C 3.433886 1.562841 0.000000 14 C 4.838679 2.559163 1.576412 0.000000 15 C 5.959399 3.943243 2.582276 1.543034 0.000000 16 C 5.497641 2.990681 2.542039 1.510930 2.493430 17 C 7.263870 4.823848 4.851490 3.934702 4.694139 18 C 6.745780 4.424467 4.305813 3.689049 4.368263 19 C 10.492001 9.020181 8.974739 8.950737 9.297237 20 C 7.476078 5.408271 5.320406 4.953637 5.501492 21 C 8.476462 6.466887 6.576874 6.173181 6.793673 22 C 9.364630 7.546991 7.644323 7.373038 7.912297 23 C 9.368265 7.729705 7.673781 7.571739 7.965670 24 C 8.473191 6.870620 6.631289 6.620771 6.902675 25 C 7.486874 5.668083 5.372821 5.255916 5.590512 26 C 3.366267 2.533940 1.531942 2.554472 3.017568 27 C 3.822905 3.609384 2.547269 3.641823 3.685178 28 C 4.483685 4.751752 3.823187 4.789389 4.675142 29 C 4.765547 5.112567 4.369503 5.147082 5.114439 30 C 4.401225 4.418050 3.863468 4.443349 4.653900 31 C 3.699971 3.128136 2.571818 3.145050 3.633817 32 H 3.139810 4.480559 5.250567 6.680828 7.698583 33 H 1.080508 2.871756 3.648990 4.916126 5.989709 34 H 4.469189 2.680468 1.935982 2.487775 3.090969 35 H 4.931067 2.749186 2.174794 1.092407 2.157814 36 H 8.175501 5.780007 5.909490 4.970292 5.692747 37 H 8.718976 6.629748 6.874811 6.342542 7.069790 38 H 10.204274 8.412976 8.608623 8.304153 8.888509 39 H 8.719715 7.317512 6.964664 7.092817 7.244329 40 H 6.931106 5.169295 4.648853 4.630730 4.823969 41 H 4.129587 3.854274 2.743100 3.884656 3.841011 42 H 5.596076 6.160532 5.452992 6.196894 6.076245 43 H 5.026966 5.095271 4.710458 5.115922 5.363614 44 H 2.718715 1.090346 2.194301 2.817719 4.239345 45 H 3.304519 1.090112 2.184085 2.749628 4.203947 46 H 6.162510 4.254880 2.808877 2.179203 1.092205 47 H 6.900668 4.732066 3.531383 2.177315 1.092981 48 H 5.944033 4.265910 2.849417 2.183170 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.445979 0.000000 18 C 2.240330 1.373241 0.000000 19 C 7.764362 6.628985 5.716075 0.000000 20 C 3.609994 2.541609 1.473665 4.242479 0.000000 21 C 4.741601 3.034488 2.509769 3.726673 1.406901 22 C 5.999864 4.415796 3.784321 2.458800 2.431387 23 C 6.349155 5.222081 4.284271 1.431810 2.810670 24 C 5.561050 4.958602 3.775850 2.458830 2.431599 25 C 4.174448 3.776246 2.495725 3.727640 1.406193 26 C 3.889914 6.286509 5.797035 10.344932 6.806756 27 C 4.900966 7.280651 6.598347 10.584047 7.417547 28 C 6.155664 8.573329 7.951738 11.923023 8.798946 29 C 6.608577 9.034982 8.600440 12.975215 9.598794 30 C 5.901166 8.261786 8.009288 12.791429 9.143447 31 C 4.558233 6.899061 6.654585 11.545444 7.811812 32 H 6.838642 8.045709 7.173063 9.071478 7.289158 33 H 5.769533 7.659479 7.279939 11.396417 8.158307 34 H 2.450440 4.215731 3.200873 7.138557 3.811611 35 H 2.123274 4.280330 4.347779 9.831702 5.720339 36 H 3.504147 1.079798 2.215998 6.624437 2.945064 37 H 4.850185 2.744262 2.735448 4.590611 2.165904 38 H 6.886960 5.076144 4.656536 2.681577 3.413549 39 H 6.200162 5.897496 4.644303 2.681933 3.413867 40 H 3.795747 4.049818 2.697521 4.599567 2.155409 41 H 4.922364 7.183093 6.325588 9.825967 6.958571 42 H 7.671766 10.100436 9.675895 13.993132 10.668451 43 H 6.543840 8.819700 8.708275 13.683419 9.917477 44 H 3.387505 5.157723 5.030040 9.923635 6.156327 45 H 2.581292 3.968153 3.578330 8.172864 4.522649 46 H 2.783076 4.824032 4.216384 8.614015 5.114318 47 H 2.696487 4.494993 4.406742 9.460388 5.595260 48 H 3.448000 5.727010 5.425710 10.279624 6.551678 21 22 23 24 25 21 C 0.000000 22 C 1.387727 0.000000 23 C 2.417938 1.406384 0.000000 24 C 2.795195 2.432329 1.405259 0.000000 25 C 2.419921 2.795322 2.418045 1.388913 0.000000 26 C 8.090833 9.133464 9.083298 7.963751 6.750108 27 C 8.760402 9.670293 9.420826 8.188153 7.100104 28 C 10.145104 11.056086 10.783153 9.528987 8.464517 29 C 10.909000 11.919506 11.772819 10.573104 9.427347 30 C 10.388465 11.498478 11.514497 10.409280 9.174798 31 C 9.031530 10.164449 10.240884 9.187503 7.921903 32 H 8.091725 8.552477 8.271719 7.481590 6.959189 33 H 9.180926 10.154931 10.221505 9.314691 8.248275 34 H 5.151879 6.045361 5.885185 4.755961 3.561793 35 H 6.829361 8.100932 8.429480 7.565615 6.187495 36 H 2.933780 4.259148 5.289494 5.302780 4.303871 37 H 1.084382 2.133976 3.394636 3.879371 3.408171 38 H 2.148444 1.084258 2.162273 3.414814 3.879560 39 H 3.879600 3.415067 2.161256 1.084409 2.149731 40 H 3.401819 3.878599 3.399469 2.143363 1.083297 41 H 8.318647 9.114206 8.733507 7.449016 6.462322 42 H 11.985574 12.985440 12.810207 11.590059 10.465877 43 H 11.116256 12.278543 12.377746 11.318469 10.051233 44 H 7.136171 8.296161 8.602750 7.812690 6.571437 45 H 5.481428 6.578971 6.865123 6.128730 4.935825 46 H 6.471468 7.461691 7.345519 6.187750 4.956030 47 H 6.790799 7.950648 8.113653 7.150606 5.836886 48 H 7.858949 8.965146 8.970181 7.856053 6.571305 26 27 28 29 30 26 C 0.000000 27 C 1.399584 0.000000 28 C 2.414847 1.389077 0.000000 29 C 2.837612 2.436869 1.388722 0.000000 30 C 2.453164 2.794181 2.386347 1.394490 0.000000 31 C 1.399384 2.384086 2.725315 2.400290 1.388073 32 H 5.645903 5.641014 6.454611 7.207837 7.212486 33 H 3.242324 3.805472 4.222540 4.192935 3.677512 34 H 3.210454 3.628275 5.015725 5.901936 5.657453 35 H 2.779696 4.059182 5.017379 5.077807 4.123496 36 H 7.339575 8.355923 9.643332 10.074207 9.256356 37 H 8.400293 9.209978 10.581326 11.232230 10.587981 38 H 10.114649 10.697106 12.085231 12.919327 12.452102 39 H 8.178882 8.218854 9.506578 10.643073 10.620872 40 H 5.924365 6.157930 7.500461 8.512681 8.352262 41 H 2.152372 1.081697 2.147783 3.409325 3.875722 42 H 3.921159 3.412691 2.151286 1.083757 2.167667 43 H 3.419290 3.877587 3.384372 2.167638 1.083975 44 H 2.764022 4.021474 4.964467 5.024231 4.083858 45 H 3.476529 4.507959 5.735765 6.163429 5.456729 46 H 3.342979 3.674542 4.751903 5.456665 5.238482 47 H 4.026897 4.747678 5.657771 5.978926 5.423056 48 H 2.687695 3.215448 3.948778 4.255234 3.864079 31 32 33 34 35 31 C 0.000000 32 H 6.478912 0.000000 33 H 3.160055 4.169498 0.000000 34 H 4.452731 5.088098 5.049568 0.000000 35 H 2.851907 7.157478 4.800236 3.490386 0.000000 36 H 7.895957 8.851791 8.572760 5.257439 5.223408 37 H 9.208516 8.555905 9.354385 5.685905 6.846841 38 H 11.102091 9.319652 10.995289 7.071170 8.970015 39 H 9.475490 7.518745 9.591158 5.033733 8.099805 40 H 7.157995 6.567746 7.660231 2.765335 5.644931 41 H 3.373587 5.319133 4.372571 3.192828 4.540875 42 H 3.394384 7.985289 4.957562 6.955430 6.084091 43 H 2.138674 7.993520 4.151079 6.577309 4.593992 44 H 2.832943 5.172645 2.671747 3.656040 2.562726 45 H 4.125358 4.624509 3.786327 2.567464 3.041029 46 H 4.263975 7.493548 6.347973 2.674194 3.066920 47 H 4.446007 8.656684 6.894189 3.898716 2.515038 48 H 3.081864 7.937690 5.821518 3.766175 2.478394 36 37 38 39 40 36 H 0.000000 37 H 2.306728 0.000000 38 H 4.715230 2.456663 0.000000 39 H 6.317431 4.963751 4.311120 0.000000 40 H 4.778833 4.305738 4.962846 2.471679 0.000000 41 H 8.259540 8.878174 10.162721 7.377582 5.474598 42 H 11.135687 12.314464 13.990650 11.619089 9.531272 43 H 9.765149 11.232900 13.200972 11.582548 9.270803 44 H 6.046969 7.157743 9.108641 8.319740 6.120318 45 H 4.872428 5.597845 7.403604 6.687375 4.609278 46 H 5.834584 6.904489 8.484182 6.414412 4.083613 47 H 5.385483 6.972259 8.875441 7.571646 5.189004 48 H 6.721996 8.136893 9.951932 8.121688 5.738891 41 42 43 44 45 41 H 0.000000 42 H 4.293494 0.000000 43 H 4.959246 2.527054 0.000000 44 H 4.508386 6.025013 4.558912 0.000000 45 H 4.587357 7.222482 6.106406 1.770698 0.000000 46 H 3.520426 6.409089 6.070278 4.785144 4.437249 47 H 4.920006 6.890772 5.999688 4.916869 4.848693 48 H 3.580852 5.149678 4.556650 4.432410 4.762781 46 47 48 46 H 0.000000 47 H 1.774629 0.000000 48 H 1.774618 1.770074 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268527 0.0712023 0.0648101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9943392604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.000333 0.000062 -0.000014 Rot= 1.000000 -0.000001 -0.000004 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3706. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3706 3705. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3706. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3706 3705. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445360 A.U. after 5 cycles NFock= 5 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 0.000001074 0.000002332 0.000001723 2 9 0.000000507 0.000002091 0.000000208 3 9 -0.000002067 -0.000000641 -0.000001118 4 8 -0.000003451 -0.000000410 0.000001041 5 7 -0.000003173 0.000005311 -0.000000334 6 7 0.000006402 -0.000002523 -0.000004208 7 7 0.000000901 0.000002101 -0.000001198 8 7 -0.000000732 -0.000000363 0.000002611 9 7 -0.000000583 -0.000003482 -0.000002756 10 6 0.000000909 -0.000007319 0.000004445 11 6 0.000007798 -0.000003944 -0.000001428 12 6 -0.000000086 -0.000003756 0.000002916 13 6 0.000003111 0.000004088 -0.000003279 14 6 -0.000005081 -0.000003083 0.000002465 15 6 0.000000255 0.000004481 0.000002209 16 6 0.000002147 0.000001877 -0.000000579 17 6 -0.000001600 0.000001909 0.000000162 18 6 0.000002645 0.000001482 -0.000002901 19 6 0.000001870 -0.000003751 -0.000000724 20 6 -0.000000016 -0.000000883 0.000001134 21 6 0.000000628 0.000000470 -0.000003410 22 6 0.000003700 -0.000002663 -0.000001083 23 6 -0.000002265 -0.000001292 -0.000000657 24 6 -0.000000544 -0.000002212 -0.000001085 25 6 -0.000002572 -0.000000894 0.000000107 26 6 -0.000002595 0.000001345 0.000001921 27 6 -0.000000771 0.000000560 -0.000001795 28 6 -0.000000802 -0.000001228 0.000001798 29 6 -0.000002191 0.000001463 0.000000278 30 6 0.000000688 0.000001304 -0.000000373 31 6 -0.000000050 0.000000924 0.000004565 32 1 0.000003605 -0.000001831 -0.000001791 33 1 0.000000654 -0.000000543 0.000000010 34 1 0.000001352 -0.000000607 -0.000001101 35 1 -0.000000707 0.000003265 0.000000936 36 1 0.000000377 0.000001892 0.000001833 37 1 0.000000468 0.000000658 0.000000518 38 1 0.000001339 -0.000001410 -0.000000409 39 1 -0.000001195 -0.000002809 -0.000001592 40 1 -0.000001681 -0.000000469 -0.000002072 41 1 -0.000001027 -0.000001196 -0.000001048 42 1 -0.000001589 0.000001121 -0.000000196 43 1 -0.000000653 0.000002533 0.000001096 44 1 0.000001538 0.000001432 -0.000000231 45 1 0.000002513 0.000000939 0.000001755 46 1 -0.000002562 0.000000351 -0.000000157 47 1 -0.000003782 0.000001053 0.000001210 48 1 -0.000002708 0.000002327 0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007798 RMS 0.000002273 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 0.000003354 RMS 0.000000897 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.35D-09 DEPred=-2.17D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 9.24D-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 --- 0.00058 0.00219 0.00234 0.00368 0.00429 Eigenvalues --- 0.00796 0.00910 0.01245 0.01540 0.01580 Eigenvalues --- 0.01739 0.01814 0.01933 0.01997 0.02020 Eigenvalues --- 0.02082 0.02091 0.02117 0.02127 0.02129 Eigenvalues --- 0.02134 0.02163 0.02164 0.02167 0.02188 Eigenvalues --- 0.02195 0.02216 0.02224 0.02236 0.02312 Eigenvalues --- 0.02422 0.02437 0.03040 0.03600 0.04364 Eigenvalues --- 0.04609 0.04792 0.05121 0.05453 0.05538 Eigenvalues --- 0.05566 0.05942 0.06605 0.06635 0.06807 Eigenvalues --- 0.07365 0.08401 0.08452 0.09757 0.12470 Eigenvalues --- 0.14701 0.15762 0.15929 0.15963 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16036 0.16110 0.16257 0.17118 0.18169 Eigenvalues --- 0.18981 0.19184 0.20377 0.21964 0.22017 Eigenvalues --- 0.22236 0.22846 0.23035 0.23377 0.23655 Eigenvalues --- 0.23938 0.24248 0.24644 0.24844 0.24987 Eigenvalues --- 0.24997 0.25190 0.25287 0.25781 0.26234 Eigenvalues --- 0.26984 0.28218 0.28706 0.29367 0.29843 Eigenvalues --- 0.31604 0.32086 0.33894 0.34390 0.34480 Eigenvalues --- 0.34587 0.34851 0.34948 0.35206 0.35355 Eigenvalues --- 0.35387 0.35405 0.35464 0.35476 0.35506 Eigenvalues --- 0.35712 0.35865 0.35948 0.36250 0.37115 Eigenvalues --- 0.37364 0.38334 0.40839 0.41272 0.41881 Eigenvalues --- 0.42423 0.43326 0.44796 0.45186 0.45810 Eigenvalues --- 0.46005 0.46194 0.46473 0.46993 0.47219 Eigenvalues --- 0.47430 0.48449 0.49733 0.49847 0.50946 Eigenvalues --- 0.51362 0.51869 0.53075 0.54351 0.58952 Eigenvalues --- 0.63161 0.63441 1.26183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.59562678D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.85776 0.42850 -0.40380 -0.10224 0.21978 Iteration 1 RMS(Cart)= 0.00006600 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 3.31171 0.00000 0.00000 0.00000 0.00000 3.31170 R2 3.26267 0.00000 0.00000 0.00000 0.00000 3.26267 R3 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R4 2.55730 0.00000 0.00000 0.00000 0.00000 2.55729 R5 2.67245 0.00000 0.00000 0.00000 0.00000 2.67245 R6 1.84937 0.00000 0.00000 0.00000 -0.00001 1.84936 R7 2.57362 0.00000 0.00000 0.00000 0.00000 2.57362 R8 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R9 2.74906 0.00000 0.00001 0.00000 0.00000 2.74906 R10 2.50401 0.00000 0.00000 0.00000 -0.00001 2.50400 R11 2.57695 0.00000 0.00000 0.00001 0.00001 2.57696 R12 2.50575 0.00000 0.00000 0.00000 0.00000 2.50575 R13 2.46837 0.00000 0.00000 0.00000 0.00000 2.46838 R14 2.61996 0.00000 0.00000 0.00000 -0.00001 2.61996 R15 2.20028 0.00000 0.00000 0.00000 0.00000 2.20028 R16 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R17 2.04186 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95334 0.00000 0.00000 -0.00001 0.00000 2.95334 R19 2.06045 0.00000 0.00000 0.00000 0.00000 2.06046 R20 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R21 2.97899 0.00000 0.00001 0.00000 0.00001 2.97900 R22 2.89495 0.00000 0.00000 -0.00001 -0.00001 2.89494 R23 2.91591 0.00000 0.00000 -0.00001 -0.00001 2.91590 R24 2.85524 0.00000 0.00000 0.00000 -0.00001 2.85524 R25 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R26 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59505 0.00000 0.00000 0.00000 0.00000 2.59505 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78482 0.00000 0.00000 0.00000 0.00000 2.78482 R32 2.70573 0.00000 0.00000 0.00000 0.00000 2.70573 R33 2.65866 0.00000 0.00000 0.00000 0.00000 2.65865 R34 2.65732 0.00000 0.00000 0.00000 0.00000 2.65732 R35 2.62242 0.00000 0.00000 0.00000 0.00001 2.62243 R36 2.04918 0.00000 0.00000 0.00000 0.00000 2.04919 R37 2.65768 0.00000 0.00000 0.00000 0.00000 2.65768 R38 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R39 2.65555 0.00000 0.00000 0.00000 0.00000 2.65556 R40 2.62467 0.00000 0.00000 0.00000 0.00000 2.62467 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04713 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64483 0.00000 0.00000 0.00000 0.00000 2.64483 R44 2.64445 0.00000 0.00000 0.00000 0.00000 2.64445 R45 2.62498 0.00000 0.00000 0.00000 0.00000 2.62497 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62430 0.00000 0.00000 0.00000 0.00000 2.62431 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04800 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62308 0.00000 0.00000 0.00000 0.00000 2.62308 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55935 0.00000 0.00000 0.00000 0.00000 1.55935 A2 1.86035 0.00000 0.00001 0.00001 0.00002 1.86037 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11365 0.00000 -0.00001 -0.00001 -0.00002 2.11364 A5 2.25996 0.00000 0.00001 0.00000 0.00002 2.25998 A6 1.78758 0.00000 0.00001 -0.00001 0.00000 1.78758 A7 1.78653 0.00000 0.00000 -0.00001 0.00000 1.78653 A8 1.96490 0.00000 0.00000 0.00000 0.00000 1.96489 A9 2.01069 0.00000 0.00000 0.00001 0.00000 2.01069 A10 2.12187 0.00000 0.00001 0.00000 0.00001 2.12188 A11 2.15060 0.00000 0.00000 -0.00001 -0.00001 2.15059 A12 1.93054 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14594 0.00000 -0.00001 0.00000 -0.00001 2.14592 A14 2.20665 0.00000 0.00001 0.00000 0.00001 2.20666 A15 1.97782 0.00000 0.00000 -0.00001 -0.00001 1.97781 A16 1.89214 0.00000 0.00000 -0.00001 0.00000 1.89214 A17 1.85856 0.00000 -0.00001 0.00000 -0.00001 1.85855 A18 1.92549 0.00000 0.00000 0.00000 -0.00001 1.92548 A19 1.91176 0.00000 0.00000 0.00001 0.00002 1.91178 A20 1.89540 0.00000 0.00000 0.00001 0.00001 1.89541 A21 1.91626 0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-8.102932D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976759 7.983603 6.710726 2 9 0 -1.988888 10.824996 2.785363 3 9 0 2.389461 9.334440 -0.082511 4 8 0 1.104853 8.426913 4.472020 5 7 0 1.120633 11.248782 5.074321 6 7 0 2.167230 10.974838 5.901585 7 7 0 2.657857 12.735685 4.555103 8 7 0 -0.490625 7.369514 6.505786 9 7 0 3.756425 4.159702 12.007032 10 6 0 3.056762 11.891437 5.548937 11 6 0 1.435946 12.297809 4.284114 12 6 0 -0.094691 10.450052 5.110240 13 6 0 -0.041283 9.199876 4.173930 14 6 0 -1.346331 8.340243 4.381245 15 6 0 -1.372163 7.107541 3.453497 16 6 0 -1.471245 7.891240 5.818495 17 6 0 -2.190111 7.271931 8.072934 18 6 0 -0.870236 7.017468 7.791912 19 6 0 2.973260 4.645179 11.295241 20 6 0 0.117623 6.413974 8.703842 21 6 0 -0.128725 6.319390 10.085773 22 6 0 0.800242 5.738699 10.937601 23 6 0 2.009931 5.241976 10.420077 24 6 0 2.271143 5.336805 9.042568 25 6 0 1.332386 5.916926 8.199194 26 6 0 0.081497 9.646286 2.713629 27 6 0 1.194940 9.281227 1.948242 28 6 0 1.299567 9.704272 0.629296 29 6 0 0.332046 10.489079 0.015672 30 6 0 -0.783329 10.860834 0.765564 31 6 0 -0.885353 10.437903 2.083696 32 1 0 4.023356 11.957145 6.029865 33 1 0 0.756459 12.705412 3.549501 34 1 0 0.927320 7.981392 5.325090 35 1 0 -2.204166 8.974284 4.145734 36 1 0 -2.740638 7.068117 8.979215 37 1 0 -1.046739 6.716129 10.504979 38 1 0 0.599745 5.674201 12.001206 39 1 0 3.202967 4.954111 8.641083 40 1 0 1.532606 5.981445 7.136516 41 1 0 1.971228 8.669019 2.387157 42 1 0 0.449505 10.798560 -1.016295 43 1 0 -1.572170 11.471941 0.342150 44 1 0 -0.935329 11.089778 4.840179 45 1 0 -0.221855 10.126528 6.143442 46 1 0 -0.493566 6.482227 3.626588 47 1 0 -2.267886 6.510722 3.643495 48 1 0 -1.382263 7.413380 2.404931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945491 0.000000 3 F 8.761801 5.442095 0.000000 4 O 4.676311 4.262258 4.818462 0.000000 5 N 5.488883 3.884334 5.645135 2.885473 0.000000 6 N 6.005232 5.196788 6.208840 3.108733 1.361901 7 N 7.679707 5.326814 5.757427 4.580856 2.200802 8 N 2.569041 5.294024 7.453958 2.792820 4.437788 9 N 9.381303 12.746527 13.221329 9.056287 10.259870 10 C 7.281778 5.850916 6.220669 4.119784 2.094483 11 C 6.631199 4.018075 5.362663 3.889572 1.350670 12 C 4.117189 3.022187 5.863468 2.437072 1.454742 13 C 4.065917 2.891764 4.903459 1.414198 2.521660 14 C 2.865654 3.022204 5.905056 2.454395 3.876321 15 C 3.735206 3.827039 5.622477 2.985589 5.098135 16 C 1.752478 4.251444 7.197900 2.955710 4.306357 17 C 1.726529 6.373631 9.577980 5.015710 5.980639 18 C 2.557307 6.388598 8.831791 4.112079 5.408593 19 C 8.219829 11.628890 12.320034 8.021771 9.259570 20 C 4.001431 7.676125 9.533644 4.789036 6.128198 21 C 4.719305 8.778193 10.900724 6.121894 7.139639 22 C 6.096868 10.005431 11.700335 7.008782 8.052435 23 C 6.792855 10.268862 11.278149 6.807523 8.090097 24 C 6.323251 9.349905 9.963039 5.639052 7.212636 25 C 5.005540 8.026804 9.021278 4.499293 6.183717 26 C 5.300400 2.383484 3.639003 2.371933 3.036555 27 C 6.462830 3.636035 2.356622 2.665976 3.694478 28 C 7.630954 4.088836 1.353261 4.054145 4.709116 29 C 7.877141 3.629154 2.361311 4.970795 5.175805 30 C 6.959494 2.352498 3.621561 4.819442 4.726623 31 C 5.639768 1.363806 4.078540 3.702579 3.691252 32 H 8.078009 6.925000 6.849039 4.838086 3.136980 33 H 6.798952 3.414206 5.217437 4.390668 2.139970 34 H 4.142684 4.800059 5.762876 0.978639 3.282695 35 H 2.856140 2.306966 6.253734 3.369819 4.133994 36 H 2.457622 7.283067 10.656876 6.078563 6.901852 37 H 4.441601 8.795618 11.434944 6.629684 7.398275 38 H 6.790721 10.870302 12.752123 8.032509 8.906683 39 H 7.147945 9.783257 9.795415 5.817519 7.528664 40 H 4.952203 7.402259 8.005694 3.641816 5.671614 41 H 6.606484 4.526513 2.591710 2.270655 3.820934 42 H 8.908992 4.516532 2.603657 6.014631 6.143998 43 H 7.395954 2.561538 4.521479 5.787441 5.449260 44 H 4.161094 2.324299 6.194217 3.374719 2.075352 45 H 3.536020 3.858363 6.797710 2.728093 2.050548 46 H 4.234654 4.669399 5.495851 2.655467 5.236565 47 H 3.475599 4.407628 6.599044 3.966562 5.998211 48 H 4.626818 3.485949 4.909556 3.389078 5.300985 6 7 8 9 10 6 N 0.000000 7 N 2.270311 0.000000 8 N 4.519691 6.520268 0.000000 9 N 9.286985 11.414271 7.655327 0.000000 10 C 1.325059 1.363666 5.826431 10.098329 0.000000 11 C 2.213875 1.325985 5.738954 11.456739 2.095700 12 C 2.453144 3.620610 3.405000 10.097789 3.493094 13 C 3.318555 4.464594 2.998280 10.058997 4.328167 14 C 4.647325 5.948417 2.487614 10.083039 5.775960 15 C 5.785881 7.009323 3.187822 10.399766 6.847767 16 C 4.770113 6.489553 1.306209 8.919131 6.047899 17 C 6.116591 8.107437 2.313813 7.779742 7.432366 18 C 5.334820 7.458042 1.386421 6.880411 6.648897 19 C 8.354986 10.534953 6.508409 1.164337 9.248527 20 C 5.731928 7.976769 2.472746 5.406818 6.970980 21 C 6.667235 8.917521 3.748338 4.842508 7.859892 22 C 7.392378 9.651157 4.895598 3.517944 8.484442 23 C 7.301179 9.537998 5.108901 2.596148 8.308982 24 C 6.454764 8.662004 4.265505 3.518477 7.468993 25 C 5.617690 7.844218 2.881148 4.843906 6.759594 26 C 4.034649 4.424143 4.459985 11.400660 4.683148 27 C 4.409375 4.568274 5.221780 11.574562 4.821264 28 C 5.492195 5.142604 6.571835 12.893071 5.663417 29 C 6.184483 5.573425 7.247762 13.984996 6.325165 30 C 5.924315 5.451370 6.724964 13.852261 6.220056 31 C 4.917605 4.893056 5.396823 12.626737 5.446184 32 H 2.103946 2.155373 6.453595 9.828424 1.081625 33 H 3.243064 2.151154 6.226287 12.391884 3.154630 34 H 3.290963 5.117709 1.943966 8.201067 4.457923 35 H 5.118039 6.160762 3.328866 10.977652 6.177064 36 H 6.987234 8.990987 3.357268 7.735528 8.284990 37 H 7.046802 9.239053 4.090198 5.644632 8.257413 38 H 8.231593 10.466366 5.853429 3.501195 9.291002 39 H 6.695278 8.805980 4.902682 3.502430 7.596660 40 H 5.182834 7.317762 2.533381 5.655620 6.306462 41 H 4.207900 4.659316 4.971171 10.773248 4.643190 42 H 7.130127 6.298392 8.320090 14.987235 7.148037 43 H 6.718448 6.102389 7.482650 14.762528 6.979514 44 H 3.281107 3.962483 4.100289 11.018271 4.133012 45 H 2.546733 4.198007 2.793681 9.263445 3.770632 46 H 5.695524 7.063947 3.012818 9.679276 6.749801 47 H 6.685623 7.990253 3.476908 10.572056 7.806067 48 H 6.124497 7.019454 4.196898 11.366305 7.045758 11 12 13 14 15 11 C 0.000000 12 C 2.537626 0.000000 13 C 3.433881 1.562840 0.000000 14 C 4.838681 2.559166 1.576420 0.000000 15 C 5.959387 3.943236 2.582273 1.543029 0.000000 16 C 5.497631 2.990660 2.542030 1.510926 2.493436 17 C 7.263807 4.823774 4.851461 3.934695 4.694174 18 C 6.745749 4.424417 4.305794 3.689045 4.368283 19 C 10.491997 9.020151 8.974732 8.950738 9.297252 20 C 7.476061 5.408232 5.320395 4.953637 5.501511 21 C 8.476375 6.466796 6.576833 6.173172 6.793703 22 C 9.364557 7.546913 7.644289 7.373033 7.912325 23 C 9.368259 7.729674 7.673774 7.571740 7.965684 24 C 8.473253 6.870638 6.631310 6.620777 6.902674 25 C 7.486939 5.668106 5.372847 5.255923 5.590510 26 C 3.366234 2.533935 1.531938 2.554483 3.017575 27 C 3.822846 3.609367 2.547263 3.641842 3.685203 28 C 4.483607 4.751736 3.823182 4.789412 4.675175 29 C 4.765470 5.112558 4.369500 5.147103 5.114467 30 C 4.401168 4.418051 3.863467 4.443366 4.653914 31 C 3.699936 3.128140 2.571817 3.145061 3.633820 32 H 3.139807 4.480553 5.250554 6.680828 7.698569 33 H 1.080509 2.871761 3.648984 4.916119 5.989692 34 H 4.469205 2.680475 1.935992 2.487791 3.090971 35 H 4.931064 2.749190 2.174799 1.092408 2.157812 36 H 8.175421 5.779921 5.909457 4.970284 5.692789 37 H 8.718832 6.629614 6.874745 6.342524 7.069830 38 H 10.204162 8.412871 8.608574 8.304143 8.888544 39 H 8.719831 7.317566 6.964706 7.092829 7.244317 40 H 6.931233 5.169365 4.648907 4.630737 4.823941 41 H 4.129539 3.854255 2.743094 3.884672 3.841036 42 H 5.595994 6.160522 5.452990 6.196917 6.076277 43 H 5.026918 5.095280 4.710460 5.115938 5.363625 44 H 2.718731 1.090346 2.194296 2.817709 4.239330 45 H 3.304522 1.090113 2.184095 2.749655 4.203962 46 H 6.162496 4.254875 2.808871 2.179206 1.092205 47 H 6.900663 4.732064 3.531384 2.177311 1.092983 48 H 5.944012 4.265901 2.849412 2.183159 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.445977 0.000000 18 C 2.240326 1.373242 0.000000 19 C 7.764360 6.628989 5.716077 0.000000 20 C 3.609992 2.541608 1.473665 4.242481 0.000000 21 C 4.741595 3.034496 2.509770 3.726676 1.406899 22 C 5.999861 4.415805 3.784324 2.458800 2.431387 23 C 6.349152 5.222083 4.284272 1.431811 2.810670 24 C 5.561048 4.958598 3.775848 2.458831 2.431599 25 C 4.174445 3.776237 2.495720 3.727642 1.406192 26 C 3.889909 6.286487 5.797020 10.344923 6.806747 27 C 4.900967 7.280639 6.598336 10.584034 7.417539 28 C 6.155670 8.573324 7.951731 11.923006 8.798940 29 C 6.608584 9.034976 8.600435 12.975202 9.598789 30 C 5.901173 8.261775 8.009281 12.791421 9.143443 31 C 4.558233 6.899039 6.654572 11.545437 7.811805 32 H 6.838633 8.045653 7.173038 9.071480 7.289146 33 H 5.769511 7.659402 7.279897 11.396406 8.158280 34 H 2.450447 4.215727 3.200870 7.138550 3.811610 35 H 2.123272 4.280315 4.347770 9.831701 5.720335 36 H 3.504146 1.079799 2.216000 6.624443 2.945063 37 H 4.850177 2.744277 2.735450 4.590615 2.165902 38 H 6.886956 5.076156 4.656540 2.681575 3.413548 39 H 6.200161 5.897489 4.644300 2.681932 3.413867 40 H 3.795737 4.049797 2.697506 4.599574 2.155404 41 H 4.922362 7.183081 6.325577 9.825952 6.958562 42 H 7.671776 10.100434 9.675892 13.993118 10.668449 43 H 6.543849 8.819691 8.708272 13.683414 9.917476 44 H 3.387470 5.157628 5.029977 9.923596 6.156276 45 H 2.581294 3.968084 3.578282 8.172820 4.522604 46 H 2.783098 4.824095 4.216431 8.614051 5.114365 47 H 2.696496 4.495044 4.406766 9.460396 5.595278 48 H 3.447998 5.727031 5.425724 10.279647 6.551699 21 22 23 24 25 21 C 0.000000 22 C 1.387730 0.000000 23 C 2.417939 1.406382 0.000000 24 C 2.795195 2.432328 1.405260 0.000000 25 C 2.419918 2.795320 2.418045 1.388915 0.000000 26 C 8.090793 9.133430 9.083289 7.963771 6.750132 27 C 8.760364 9.670257 9.420815 8.188171 7.100128 28 C 10.145067 11.056050 10.783139 9.529002 8.464539 29 C 10.908966 11.919474 11.772809 10.573121 9.427370 30 C 10.388432 11.498448 11.514490 10.409298 9.174821 31 C 9.031493 10.164417 10.240877 9.187522 7.921926 32 H 8.091628 8.552392 8.271720 7.481680 6.959279 33 H 9.180832 10.154853 10.221491 9.314742 8.248326 34 H 5.151852 6.045337 5.885179 4.755980 3.561822 35 H 6.829346 8.100922 8.429478 7.565621 6.187502 36 H 2.933795 4.259163 5.289497 5.302774 4.303859 37 H 1.084382 2.133981 3.394638 3.879371 3.408168 38 H 2.148447 1.084257 2.162270 3.414812 3.879558 39 H 3.879599 3.415064 2.161255 1.084409 2.149733 40 H 3.401814 3.878599 3.399474 2.143369 1.083298 41 H 8.318608 9.114169 8.733494 7.449033 6.462346 42 H 11.985542 12.985409 12.810197 11.590076 10.465900 43 H 11.116226 12.278517 12.377743 11.318490 10.051258 44 H 7.136067 8.296072 8.602709 7.812697 6.571447 45 H 5.481326 6.578882 6.865079 6.128736 4.935841 46 H 6.471530 7.461749 7.345557 6.187766 4.956047 47 H 6.790844 7.950687 8.113661 7.150585 5.836862 48 H 7.858976 8.965174 8.970203 7.856066 6.571315 26 27 28 29 30 26 C 0.000000 27 C 1.399586 0.000000 28 C 2.414850 1.389076 0.000000 29 C 2.837613 2.436867 1.388724 0.000000 30 C 2.453163 2.794178 2.386348 1.394489 0.000000 31 C 1.399382 2.384085 2.725319 2.400292 1.388075 32 H 5.645861 5.640933 6.454503 7.207739 7.212419 33 H 3.242299 3.805435 4.222487 4.192875 3.677461 34 H 3.210455 3.628264 5.015712 5.901929 5.657454 35 H 2.779707 4.059201 5.017406 5.077833 4.123519 36 H 7.339548 8.355909 9.643325 10.074198 9.256340 37 H 8.400230 9.209919 10.581269 11.232175 10.587925 38 H 10.114600 10.697055 12.085179 12.919278 12.452056 39 H 8.178924 8.218895 9.506613 10.643110 10.620910 40 H 5.924417 6.157985 7.500511 8.512728 8.352307 41 H 2.152375 1.081697 2.147779 3.409323 3.875719 42 H 3.921160 3.412689 2.151288 1.083758 2.167666 43 H 3.419290 3.877584 3.384372 2.167635 1.083975 44 H 2.764022 4.021468 4.964466 5.024236 4.083872 45 H 3.476532 4.507943 5.735750 6.163426 5.456742 46 H 3.342972 3.674548 4.751911 5.456667 5.238475 47 H 4.026911 4.747710 5.657815 5.978969 5.423087 48 H 2.687705 3.215493 3.948832 4.255272 3.864089 31 32 33 34 35 31 C 0.000000 32 H 6.478871 0.000000 33 H 3.160020 4.169499 0.000000 34 H 4.452736 5.088100 5.049582 0.000000 35 H 2.851921 7.157474 4.800220 3.490403 0.000000 36 H 7.895930 8.851716 8.572665 5.257434 5.223390 37 H 9.208455 8.555744 9.354234 5.685864 6.846816 38 H 11.102043 9.319518 10.995172 7.071135 8.970000 39 H 9.475529 7.518909 9.591261 5.033767 8.099817 40 H 7.158040 6.567915 7.660340 2.765398 5.644938 41 H 3.373587 5.319053 4.372548 3.192809 4.540892 42 H 3.394387 7.985179 4.957498 6.955423 6.084119 43 H 2.138676 7.993462 4.151032 6.577315 4.594014 44 H 2.832956 5.172643 2.671755 3.656044 2.562716 45 H 4.125375 4.624486 3.786327 2.567471 3.041062 46 H 4.263963 7.493534 6.347955 2.674196 3.066922 47 H 4.446022 8.656675 6.894177 3.898714 2.515043 48 H 3.081858 7.937674 5.821492 3.766184 2.478375 36 37 38 39 40 36 H 0.000000 37 H 2.306761 0.000000 38 H 4.715251 2.456669 0.000000 39 H 6.317421 4.963751 4.311116 0.000000 40 H 4.778809 4.305731 4.962845 2.471688 0.000000 41 H 8.259528 8.878115 10.162669 7.377622 5.474656 42 H 11.135683 12.314412 13.990602 11.619126 9.531319 43 H 9.765135 11.232849 13.200931 11.582587 9.270846 44 H 6.046859 7.157595 9.108525 8.319782 6.120370 45 H 4.872346 5.597701 7.403488 6.687414 4.609342 46 H 5.834657 6.904562 8.484248 6.414410 4.083596 47 H 5.385545 6.972328 8.875495 7.571603 5.188938 48 H 6.722024 8.136923 9.951964 8.121695 5.738885 41 42 43 44 45 41 H 0.000000 42 H 4.293492 0.000000 43 H 4.959243 2.527051 0.000000 44 H 4.508377 6.025020 4.558934 0.000000 45 H 4.587333 7.222478 6.106429 1.770703 0.000000 46 H 3.520434 6.409093 6.070269 4.785131 4.437264 47 H 4.920033 6.890821 5.999716 4.916860 4.848714 48 H 3.580900 5.149719 4.556648 4.432390 4.762792 46 47 48 46 H 0.000000 47 H 1.774630 0.000000 48 H 1.774620 1.770074 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268545 0.0712025 0.0648103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9986220564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= 0.000080 0.000015 -0.000022 Rot= 1.000000 -0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3697. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3618 1043. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3697. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3694 3692. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445360 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000182 0.000002235 0.000001606 2 9 0.000000725 0.000002251 0.000001274 3 9 -0.000001717 -0.000000891 -0.000001440 4 8 -0.000001056 0.000000041 -0.000001536 5 7 0.000000216 -0.000001078 -0.000002430 6 7 0.000003163 0.000001712 -0.000000150 7 7 0.000003238 -0.000003140 -0.000001663 8 7 -0.000001614 0.000000484 0.000000602 9 7 -0.000001070 -0.000003089 -0.000003245 10 6 0.000004141 -0.000003692 0.000000828 11 6 0.000001237 0.000000192 0.000003171 12 6 0.000001446 -0.000001768 -0.000000437 13 6 0.000000281 0.000001300 0.000000128 14 6 -0.000000718 0.000000210 0.000001691 15 6 -0.000002363 0.000002672 0.000001152 16 6 0.000001570 0.000001677 0.000000807 17 6 -0.000000381 0.000001777 0.000000800 18 6 0.000000910 0.000000570 -0.000000299 19 6 0.000001572 -0.000003973 -0.000000858 20 6 -0.000000031 -0.000000443 0.000000414 21 6 0.000001010 -0.000000443 -0.000001035 22 6 0.000001360 -0.000001375 -0.000001732 23 6 -0.000000839 -0.000001654 -0.000001175 24 6 -0.000001445 -0.000001598 -0.000001489 25 6 -0.000000634 -0.000001525 -0.000000435 26 6 -0.000000884 0.000000562 0.000000705 27 6 -0.000000293 -0.000000355 -0.000001147 28 6 -0.000002886 0.000000103 0.000001329 29 6 -0.000000910 0.000001047 -0.000000199 30 6 0.000000207 0.000001234 0.000000688 31 6 -0.000000809 0.000001347 0.000001775 32 1 0.000003546 -0.000002495 -0.000001480 33 1 0.000001965 0.000000254 0.000000141 34 1 -0.000000718 -0.000000597 0.000000567 35 1 -0.000000572 0.000002746 0.000001086 36 1 0.000000649 0.000001676 0.000001705 37 1 0.000000725 0.000000521 0.000000657 38 1 0.000001073 -0.000001310 -0.000000231 39 1 -0.000000866 -0.000002897 -0.000001999 40 1 -0.000001104 -0.000001018 -0.000001403 41 1 -0.000001556 -0.000000590 -0.000000804 42 1 -0.000001646 0.000001023 0.000000235 43 1 -0.000000713 0.000002475 0.000001352 44 1 0.000001232 0.000001538 0.000000294 45 1 0.000001896 0.000000323 0.000000855 46 1 -0.000002212 0.000000743 0.000000238 47 1 -0.000002918 0.000001501 0.000000966 48 1 -0.000002393 0.000001718 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004141 RMS 0.000001557 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 0.000002206 RMS 0.000000444 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -7.61D-10 DEPred=-8.10D-10 R= 9.39D-01 Trust test= 9.39D-01 RLast= 2.38D-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 --- 0.00062 0.00206 0.00231 0.00384 0.00430 Eigenvalues --- 0.00790 0.00907 0.01278 0.01508 0.01581 Eigenvalues --- 0.01739 0.01813 0.01925 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 0.02240 0.02328 Eigenvalues --- 0.02422 0.02440 0.03105 0.04334 0.04444 Eigenvalues --- 0.04805 0.05063 0.05197 0.05461 0.05526 Eigenvalues --- 0.05592 0.05887 0.06622 0.06746 0.06828 Eigenvalues --- 0.07380 0.08398 0.08450 0.09685 0.12009 Eigenvalues --- 0.14253 0.15764 0.15926 0.15962 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16045 0.16072 0.16357 0.17123 0.18185 Eigenvalues --- 0.18990 0.19163 0.19908 0.22000 0.22144 Eigenvalues --- 0.22242 0.22886 0.23009 0.23361 0.23676 Eigenvalues --- 0.23937 0.24122 0.24635 0.24805 0.24957 Eigenvalues --- 0.24997 0.25192 0.25331 0.25779 0.26320 Eigenvalues --- 0.27011 0.28140 0.28709 0.29471 0.29514 Eigenvalues --- 0.31773 0.32248 0.33989 0.34340 0.34493 Eigenvalues --- 0.34557 0.34803 0.34946 0.35207 0.35344 Eigenvalues --- 0.35385 0.35407 0.35464 0.35477 0.35510 Eigenvalues --- 0.35709 0.35880 0.35945 0.36059 0.37096 Eigenvalues --- 0.37656 0.38607 0.40788 0.41231 0.41874 Eigenvalues --- 0.42427 0.43342 0.44807 0.45157 0.45257 Eigenvalues --- 0.45912 0.46172 0.46293 0.46796 0.47207 Eigenvalues --- 0.47436 0.48308 0.48792 0.49760 0.50900 Eigenvalues --- 0.51720 0.51942 0.53301 0.54359 0.58448 Eigenvalues --- 0.63580 0.64056 1.26449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.00011209D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.74608 0.35006 -0.09067 -0.12232 0.11686 Iteration 1 RMS(Cart)= 0.00002065 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 3.31170 0.00000 0.00000 0.00000 0.00000 3.31171 R2 3.26267 0.00000 0.00000 0.00000 0.00000 3.26267 R3 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R4 2.55729 0.00000 0.00000 0.00000 0.00000 2.55729 R5 2.67245 0.00000 0.00000 0.00000 0.00000 2.67245 R6 1.84936 0.00000 0.00000 0.00000 0.00000 1.84936 R7 2.57362 0.00000 0.00000 0.00000 0.00000 2.57362 R8 2.55240 0.00000 0.00000 0.00000 0.00000 2.55239 R9 2.74906 0.00000 0.00000 0.00000 0.00000 2.74907 R10 2.50400 0.00000 0.00000 0.00000 0.00000 2.50400 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50575 0.00000 0.00000 0.00000 0.00000 2.50575 R13 2.46838 0.00000 0.00000 0.00000 0.00000 2.46838 R14 2.61996 0.00000 0.00000 0.00000 0.00000 2.61995 R15 2.20028 0.00000 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0.00000 0.00000 0.00000 3.13107 D107 -3.13853 0.00000 0.00000 0.00000 0.00000 -3.13853 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D111 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D112 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D113 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D116 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D117 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D123 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.607881D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976760 7.983584 6.710715 2 9 0 -1.988897 10.824989 2.785352 3 9 0 2.389461 9.334451 -0.082516 4 8 0 1.104854 8.426920 4.472013 5 7 0 1.120629 11.248782 5.074332 6 7 0 2.167226 10.974819 5.901590 7 7 0 2.657868 12.735677 4.555134 8 7 0 -0.490618 7.369523 6.505788 9 7 0 3.756422 4.159704 12.007035 10 6 0 3.056771 11.891408 5.548953 11 6 0 1.435946 12.297829 4.284153 12 6 0 -0.094698 10.450053 5.110232 13 6 0 -0.041283 9.199878 4.173922 14 6 0 -1.346329 8.340239 4.381242 15 6 0 -1.372159 7.107535 3.453498 16 6 0 -1.471238 7.891242 5.818494 17 6 0 -2.190114 7.271914 8.072925 18 6 0 -0.870234 7.017468 7.791910 19 6 0 2.973260 4.645182 11.295244 20 6 0 0.117625 6.413979 8.703842 21 6 0 -0.128713 6.319421 10.085775 22 6 0 0.800255 5.738730 10.937605 23 6 0 2.009931 5.241982 10.420079 24 6 0 2.271133 5.336787 9.042566 25 6 0 1.332377 5.916907 8.199191 26 6 0 0.081494 9.646289 2.713622 27 6 0 1.194940 9.281235 1.948236 28 6 0 1.299564 9.704280 0.629291 29 6 0 0.332041 10.489081 0.015664 30 6 0 -0.783336 10.860830 0.765555 31 6 0 -0.885360 10.437899 2.083688 32 1 0 4.023371 11.957099 6.029873 33 1 0 0.756458 12.705453 3.549551 34 1 0 0.927334 7.981413 5.325093 35 1 0 -2.204167 8.974278 4.145732 36 1 0 -2.740645 7.068085 8.979201 37 1 0 -1.046717 6.716183 10.504983 38 1 0 0.599766 5.674251 12.001213 39 1 0 3.202949 4.954074 8.641080 40 1 0 1.532589 5.981411 7.136510 41 1 0 1.971231 8.669032 2.387152 42 1 0 0.449499 10.798562 -1.016303 43 1 0 -1.572181 11.471932 0.342140 44 1 0 -0.935331 11.089781 4.840157 45 1 0 -0.221875 10.126531 6.143433 46 1 0 -0.493554 6.482231 3.626582 47 1 0 -2.267874 6.510705 3.643505 48 1 0 -1.382272 7.413371 2.404930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945497 0.000000 3 F 8.761802 5.442094 0.000000 4 O 4.676314 4.262260 4.818461 0.000000 5 N 5.488886 3.884351 5.645146 2.885471 0.000000 6 N 6.005229 5.196802 6.208843 3.108716 1.361903 7 N 7.679711 5.326846 5.757446 4.580847 2.200802 8 N 2.569040 5.294028 7.453963 2.792824 4.437774 9 N 9.381301 12.746536 13.221341 9.056297 10.259864 10 C 7.281778 5.850941 6.220673 4.119765 2.094488 11 C 6.631206 4.018110 5.362704 3.889582 1.350669 12 C 4.117196 3.022190 5.863467 2.437071 1.454743 13 C 4.065921 2.891766 4.903458 1.414197 2.521663 14 C 2.865651 3.022208 5.905060 2.454395 3.876322 15 C 3.735194 3.827042 5.622485 2.985589 5.098139 16 C 1.752479 4.251446 7.197901 2.955709 4.306347 17 C 1.726528 6.373638 9.577984 5.015717 5.980640 18 C 2.557306 6.388603 8.831795 4.112085 5.408584 19 C 8.219828 11.628898 12.320044 8.021780 9.259563 20 C 4.001429 7.676130 9.533651 4.789043 6.128187 21 C 4.719305 8.778190 10.900723 6.121892 7.139609 22 C 6.096869 10.005430 11.700336 7.008782 8.052409 23 C 6.792853 10.268868 11.278158 6.807531 8.090088 24 C 6.323247 9.349917 9.963054 5.639068 7.212643 25 C 5.005535 8.026817 9.021292 4.499310 6.183726 26 C 5.300402 2.383484 3.639004 2.371933 3.036566 27 C 6.462832 3.636036 2.356622 2.665975 3.694487 28 C 7.630955 4.088834 1.353262 4.054143 4.709129 29 C 7.877144 3.629154 2.361311 4.970794 5.175822 30 C 6.959496 2.352497 3.621560 4.819441 4.726642 31 C 5.639770 1.363806 4.078540 3.702578 3.691269 32 H 8.078008 6.925024 6.849032 4.838061 3.136987 33 H 6.798965 3.414252 5.217495 4.390690 2.139969 34 H 4.142693 4.800064 5.762879 0.978640 3.282673 35 H 2.856137 2.306969 6.253737 3.369819 4.133997 36 H 2.457624 7.283077 10.656881 6.078572 6.901859 37 H 4.441603 8.795607 11.434937 6.629676 7.398230 38 H 6.790723 10.870298 12.752121 8.032506 8.906647 39 H 7.147940 9.783275 9.795438 5.817541 7.528685 40 H 4.952194 7.402276 8.005714 3.641843 5.671639 41 H 6.606487 4.526514 2.591710 2.270655 3.820939 42 H 8.908994 4.516531 2.603658 6.014631 6.144017 43 H 7.395956 2.561537 4.521478 5.787440 5.449281 44 H 4.161116 2.324293 6.194201 3.374717 2.075352 45 H 3.536018 3.858358 6.797714 2.728101 2.050547 46 H 4.234649 4.669397 5.495848 2.655461 5.236561 47 H 3.475582 4.407642 6.599057 3.966560 5.998215 48 H 4.626804 3.485951 4.909574 3.389086 5.300999 6 7 8 9 10 6 N 0.000000 7 N 2.270308 0.000000 8 N 4.519663 6.520248 0.000000 9 N 9.286969 11.414245 7.655326 0.000000 10 C 1.325058 1.363667 5.826402 10.098297 0.000000 11 C 2.213872 1.325985 5.738947 11.456727 2.095703 12 C 2.453147 3.620613 3.404996 10.097798 3.493099 13 C 3.318549 4.464596 2.998283 10.059005 4.328162 14 C 4.647316 5.948421 2.487615 10.083039 5.775954 15 C 5.785870 7.009330 3.187825 10.399763 6.847759 16 C 4.770092 6.489542 1.306208 8.919129 6.047880 17 C 6.116585 8.107434 2.313813 7.779741 7.432359 18 C 5.334800 7.458025 1.386420 6.880411 6.648873 19 C 8.354967 10.534926 6.508407 1.164337 9.248493 20 C 5.731905 7.976746 2.472745 5.406818 6.970950 21 C 6.667193 8.917475 3.748333 4.842509 7.859841 22 C 7.392339 9.651111 4.895594 3.517944 8.484391 23 C 7.301157 9.537970 5.108899 2.596149 8.308948 24 C 6.454760 8.661997 4.265504 3.518478 7.468977 25 C 5.617687 7.844215 2.881149 4.843907 6.759583 26 C 4.034652 4.424161 4.459988 11.400668 4.683155 27 C 4.409374 4.568287 5.221785 11.574573 4.821263 28 C 5.492199 5.142627 6.571839 12.893081 5.663425 29 C 6.184495 5.573460 7.247767 13.985006 6.325185 30 C 5.924329 5.451408 6.724968 13.852270 6.220081 31 C 4.917615 4.893086 5.396825 12.626745 5.446204 32 H 2.103950 2.155374 6.453561 9.828383 1.081626 33 H 3.243062 2.151156 6.226290 12.391879 3.154634 34 H 3.290921 5.117677 1.943975 8.201070 4.457878 35 H 5.118035 6.160773 3.328867 10.977652 6.177066 36 H 6.987235 8.990990 3.357269 7.735525 8.284991 37 H 7.046746 9.238991 4.090190 5.644634 8.257349 38 H 8.231545 10.466308 5.853424 3.501195 9.290941 39 H 6.695289 8.805988 4.902684 3.502430 7.596659 40 H 5.182848 7.317778 2.533384 5.655622 6.306469 41 H 4.207891 4.659316 4.971176 10.773259 4.643177 42 H 7.130141 6.298430 8.320096 14.987246 7.148060 43 H 6.718466 6.102433 7.482653 14.762536 6.979546 44 H 3.281116 3.962486 4.100295 11.018288 4.133023 45 H 2.546740 4.198007 2.793674 9.263460 3.770639 46 H 5.695503 7.063941 3.012826 9.679278 6.749779 47 H 6.685610 7.990262 3.476905 10.572038 7.806058 48 H 6.124498 7.019477 4.196904 11.366308 7.045764 11 12 13 14 15 11 C 0.000000 12 C 2.537628 0.000000 13 C 3.433898 1.562839 0.000000 14 C 4.838698 2.559164 1.576422 0.000000 15 C 5.959412 3.943234 2.582274 1.543028 0.000000 16 C 5.497630 2.990654 2.542030 1.510925 2.493435 17 C 7.263809 4.823783 4.851467 3.934693 4.694164 18 C 6.745741 4.424419 4.305799 3.689044 4.368279 19 C 10.491984 9.020158 8.974739 8.950738 9.297248 20 C 7.476049 5.408235 5.320400 4.953636 5.501508 21 C 8.476340 6.466785 6.576829 6.173167 6.793702 22 C 9.364524 7.546905 7.644288 7.373030 7.912324 23 C 9.368245 7.729679 7.673779 7.571739 7.965681 24 C 8.473260 6.870655 6.631322 6.620778 6.902667 25 C 7.486949 5.668123 5.372861 5.255925 5.590503 26 C 3.366270 2.533933 1.531938 2.554486 3.017580 27 C 3.822882 3.609365 2.547263 3.641846 3.685212 28 C 4.483650 4.751734 3.823180 4.789415 4.675183 29 C 4.765519 5.112558 4.369500 5.147108 5.114475 30 C 4.401217 4.418051 3.863466 4.443370 4.653920 31 C 3.699979 3.128140 2.571816 3.145064 3.633824 32 H 3.139809 4.480560 5.250546 6.680819 7.698554 33 H 1.080510 2.871763 3.649012 4.916148 5.989734 34 H 4.469193 2.680465 1.935993 2.487801 3.090987 35 H 4.931082 2.749187 2.174800 1.092408 2.157812 36 H 8.175426 5.779936 5.909466 4.970283 5.692776 37 H 8.718779 6.629590 6.874734 6.342517 7.069831 38 H 10.204116 8.412858 8.608569 8.304139 8.888544 39 H 8.719854 7.317592 6.964725 7.092832 7.244310 40 H 6.931264 5.169393 4.648928 4.630739 4.823930 41 H 4.129565 3.854253 2.743094 3.884676 3.841045 42 H 5.596044 6.160523 5.452990 6.196922 6.076285 43 H 5.026967 5.095281 4.710460 5.115941 5.363629 44 H 2.718726 1.090347 2.194293 2.817712 4.239330 45 H 3.304517 1.090113 2.184095 2.749646 4.203955 46 H 6.162511 4.254869 2.808867 2.179205 1.092205 47 H 6.900689 4.732065 3.531388 2.177314 1.092984 48 H 5.944052 4.265904 2.849419 2.183159 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.445978 0.000000 18 C 2.240325 1.373243 0.000000 19 C 7.764358 6.628989 5.716077 0.000000 20 C 3.609990 2.541608 1.473664 4.242482 0.000000 21 C 4.741591 3.034499 2.509769 3.726677 1.406898 22 C 5.999857 4.415807 3.784323 2.458801 2.431386 23 C 6.349150 5.222082 4.284271 1.431812 2.810670 24 C 5.561045 4.958593 3.775847 2.458832 2.431598 25 C 4.174443 3.776233 2.495718 3.727643 1.406192 26 C 3.889909 6.286492 5.797024 10.344931 6.806751 27 C 4.900968 7.280644 6.598341 10.584043 7.417546 28 C 6.155671 8.573327 7.951735 11.923015 8.798945 29 C 6.608587 9.034981 8.600439 12.975211 9.598795 30 C 5.901174 8.261779 8.009285 12.791428 9.143447 31 C 4.558233 6.899043 6.654575 11.545444 7.811809 32 H 6.838612 8.045646 7.173012 9.071438 7.289111 33 H 5.769520 7.659409 7.279897 11.396400 8.158276 34 H 2.450454 4.215738 3.200878 7.138554 3.811617 35 H 2.123272 4.280313 4.347769 9.831701 5.720334 36 H 3.504147 1.079799 2.216000 6.624441 2.945061 37 H 4.850171 2.744285 2.735450 4.590618 2.165901 38 H 6.886953 5.076160 4.656540 2.681576 3.413548 39 H 6.200160 5.897484 4.644299 2.681932 3.413867 40 H 3.795734 4.049788 2.697503 4.599576 2.155404 41 H 4.922364 7.183088 6.325583 9.825962 6.958570 42 H 7.671779 10.100439 9.675897 13.993128 10.668455 43 H 6.543851 8.819695 8.708274 13.683421 9.917479 44 H 3.387476 5.157652 5.029991 9.923612 6.156290 45 H 2.581281 3.968090 3.578283 8.172834 4.522609 46 H 2.783102 4.824093 4.216434 8.614053 5.114368 47 H 2.696495 4.495024 4.406753 9.460379 5.595264 48 H 3.447998 5.727022 5.425723 10.279650 6.551699 21 22 23 24 25 21 C 0.000000 22 C 1.387731 0.000000 23 C 2.417939 1.406381 0.000000 24 C 2.795195 2.432326 1.405260 0.000000 25 C 2.419917 2.795319 2.418045 1.388914 0.000000 26 C 8.090789 9.133429 9.083296 7.963784 6.750145 27 C 8.760362 9.670257 9.420823 8.188186 7.100144 28 C 10.145065 11.056050 10.783147 9.529016 8.464553 29 C 10.908964 11.919474 11.772817 10.573135 9.427384 30 C 10.388428 11.498446 11.514496 10.409311 9.174833 31 C 9.031488 10.164415 10.240882 9.187534 7.921938 32 H 8.091573 8.552335 8.271678 7.481657 6.959261 33 H 9.180804 10.154826 10.221485 9.314757 8.248345 34 H 5.151849 6.045334 5.885183 4.755991 3.561837 35 H 6.829340 8.100917 8.429477 7.565622 6.187503 36 H 2.933802 4.259167 5.289494 5.302766 4.303851 37 H 1.084383 2.133982 3.394639 3.879372 3.408168 38 H 2.148447 1.084258 2.162269 3.414812 3.879558 39 H 3.879599 3.415063 2.161254 1.084409 2.149733 40 H 3.401814 3.878598 3.399475 2.143370 1.083299 41 H 8.318608 9.114171 8.733504 7.449049 6.462363 42 H 11.985540 12.985409 12.810205 11.590090 10.465915 43 H 11.116222 12.278515 12.377748 11.318502 10.051269 44 H 7.136069 8.296076 8.602723 7.812720 6.571471 45 H 5.481316 6.578877 6.865091 6.128760 4.935866 46 H 6.471537 7.461755 7.345559 6.187763 4.956044 47 H 6.790835 7.950676 8.113644 7.150562 5.836839 48 H 7.858977 8.965176 8.970205 7.856066 6.571315 26 27 28 29 30 26 C 0.000000 27 C 1.399587 0.000000 28 C 2.414849 1.389075 0.000000 29 C 2.837614 2.436867 1.388724 0.000000 30 C 2.453163 2.794178 2.386346 1.394488 0.000000 31 C 1.399382 2.384086 2.725319 2.400293 1.388076 32 H 5.645862 5.640925 6.454503 7.207753 7.212439 33 H 3.242351 3.805488 4.222549 4.192945 3.677531 34 H 3.210457 3.628266 5.015714 5.901933 5.657457 35 H 2.779709 4.059204 5.017409 5.077838 4.123522 36 H 7.339555 8.355916 9.643330 10.074205 9.256346 37 H 8.400219 9.209910 10.581259 11.232166 10.587914 38 H 10.114594 10.697051 12.085175 12.919274 12.452051 39 H 8.178944 8.218917 9.506634 10.643130 10.620929 40 H 5.924436 6.158007 7.500531 8.512747 8.352324 41 H 2.152376 1.081697 2.147778 3.409323 3.875719 42 H 3.921161 3.412690 2.151289 1.083758 2.167666 43 H 3.419290 3.877584 3.384372 2.167635 1.083975 44 H 2.764010 4.021454 4.964450 5.024221 4.083859 45 H 3.476531 4.507945 5.735751 6.163426 5.456740 46 H 3.342968 3.674545 4.751908 5.456664 5.238471 47 H 4.026921 4.747721 5.657829 5.978985 5.423102 48 H 2.687717 3.215511 3.948848 4.255286 3.864097 31 32 33 34 35 31 C 0.000000 32 H 6.478887 0.000000 33 H 3.160082 4.169502 0.000000 34 H 4.452739 5.088049 5.049584 0.000000 35 H 2.851923 7.157474 4.800250 3.490411 0.000000 36 H 7.895937 8.851717 8.572674 5.257446 5.223390 37 H 9.208442 8.555677 9.354188 5.685854 6.846806 38 H 11.102037 9.319450 10.995132 7.071129 8.969994 39 H 9.475547 7.518900 9.591291 5.033784 8.099821 40 H 7.158057 6.567914 7.660379 2.765425 5.644941 41 H 3.373588 5.319030 4.372589 3.192811 4.540895 42 H 3.394388 7.985197 4.957568 6.955427 6.084124 43 H 2.138677 7.993491 4.151099 6.577318 4.594017 44 H 2.832943 5.172658 2.671743 3.656040 2.562718 45 H 4.125372 4.624499 3.786318 2.567467 3.041049 46 H 4.263959 7.493503 6.347988 2.674212 3.066923 47 H 4.446035 8.656658 6.894223 3.898727 2.515052 48 H 3.081864 7.937673 5.821550 3.766205 2.478373 36 37 38 39 40 36 H 0.000000 37 H 2.306781 0.000000 38 H 4.715259 2.456671 0.000000 39 H 6.317411 4.963751 4.311115 0.000000 40 H 4.778796 4.305730 4.962845 2.471691 0.000000 41 H 8.259535 8.878109 10.162667 7.377646 5.474680 42 H 11.135689 12.314403 13.990599 11.619147 9.531338 43 H 9.765141 11.232837 13.200925 11.582606 9.270862 44 H 6.046890 7.157585 9.108524 8.319813 6.120401 45 H 4.872357 5.597673 7.403476 6.687449 4.609378 46 H 5.834652 6.904572 8.484257 6.414404 4.083585 47 H 5.385521 6.972326 8.875488 7.571576 5.188907 48 H 6.722011 8.136923 9.951967 8.121697 5.738883 41 42 43 44 45 41 H 0.000000 42 H 4.293492 0.000000 43 H 4.959243 2.527051 0.000000 44 H 4.508366 6.025005 4.558922 0.000000 45 H 4.587338 7.222478 6.106426 1.770706 0.000000 46 H 3.520433 6.409091 6.070265 4.785127 4.437259 47 H 4.920042 6.890838 5.999731 4.916867 4.848706 48 H 3.580920 5.149732 4.556653 4.432389 4.762789 46 47 48 46 H 0.000000 47 H 1.774630 0.000000 48 H 1.774620 1.770075 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268543 0.0712025 0.0648103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9976846892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= 0.000025 0.000002 -0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3147 1725. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3072 2497. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445360 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000002384 0.000001629 2 9 0.000000553 0.000002153 0.000001589 3 9 -0.000001861 -0.000000827 -0.000001196 4 8 -0.000000581 -0.000000383 -0.000001134 5 7 0.000001582 0.000000223 -0.000000054 6 7 0.000002919 -0.000001875 -0.000000021 7 7 0.000002405 -0.000001557 -0.000000675 8 7 -0.000000784 0.000000671 0.000000428 9 7 -0.000000427 -0.000003433 -0.000002769 10 6 0.000001936 -0.000002311 -0.000001037 11 6 0.000002783 -0.000001033 0.000000093 12 6 0.000001363 -0.000000056 0.000000400 13 6 0.000000126 0.000000682 0.000000738 14 6 -0.000000323 0.000001576 0.000001093 15 6 -0.000002375 0.000001961 0.000000737 16 6 0.000000105 0.000000965 0.000000762 17 6 0.000000208 0.000001668 0.000001110 18 6 0.000000165 0.000000400 0.000000050 19 6 0.000000506 -0.000003384 -0.000001543 20 6 -0.000000051 -0.000000265 0.000000059 21 6 0.000000725 -0.000000482 -0.000000192 22 6 0.000000666 -0.000001180 -0.000001003 23 6 -0.000000224 -0.000001943 -0.000001298 24 6 -0.000001033 -0.000001841 -0.000001709 25 6 -0.000000208 -0.000001437 -0.000000897 26 6 -0.000000567 0.000000433 0.000000405 27 6 -0.000000695 -0.000000377 -0.000000728 28 6 -0.000002326 0.000000219 0.000000287 29 6 -0.000001088 0.000000870 0.000000051 30 6 -0.000000269 0.000001458 0.000000929 31 6 -0.000000525 0.000001654 0.000000957 32 1 0.000002943 -0.000002883 -0.000001361 33 1 0.000002366 0.000000155 0.000000355 34 1 -0.000001013 -0.000000471 -0.000000143 35 1 -0.000000354 0.000002410 0.000001218 36 1 0.000000774 0.000001837 0.000001429 37 1 0.000001105 0.000000316 0.000000502 38 1 0.000001081 -0.000001248 -0.000000444 39 1 -0.000001010 -0.000002785 -0.000002031 40 1 -0.000001090 -0.000001189 -0.000000975 41 1 -0.000001516 -0.000000661 -0.000000742 42 1 -0.000001559 0.000000933 0.000000382 43 1 -0.000000437 0.000002321 0.000001513 44 1 0.000001629 0.000001308 0.000000950 45 1 0.000001514 0.000000248 0.000000646 46 1 -0.000002346 0.000000871 0.000000208 47 1 -0.000002462 0.000002167 0.000000972 48 1 -0.000002363 0.000001742 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003433 RMS 0.000001366 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 0.000000863 RMS 0.000000152 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -5.28D-11 DEPred=-1.61D-10 R= 3.28D-01 Trust test= 3.28D-01 RLast= 1.37D-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 --- 0.00067 0.00216 0.00231 0.00395 0.00447 Eigenvalues --- 0.00811 0.00908 0.01284 0.01490 0.01580 Eigenvalues --- 0.01740 0.01821 0.01965 0.02000 0.02021 Eigenvalues --- 0.02082 0.02090 0.02122 0.02129 0.02133 Eigenvalues --- 0.02139 0.02161 0.02164 0.02168 0.02188 Eigenvalues --- 0.02195 0.02215 0.02227 0.02240 0.02323 Eigenvalues --- 0.02421 0.02441 0.03103 0.04324 0.04629 Eigenvalues --- 0.04810 0.05097 0.05298 0.05512 0.05576 Eigenvalues --- 0.05679 0.05877 0.06627 0.06786 0.06914 Eigenvalues --- 0.07383 0.08315 0.08402 0.09690 0.12392 Eigenvalues --- 0.14549 0.15773 0.15898 0.15954 0.15975 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16011 Eigenvalues --- 0.16015 0.16060 0.16211 0.17188 0.18203 Eigenvalues --- 0.19015 0.19435 0.20231 0.21980 0.22101 Eigenvalues --- 0.22337 0.22903 0.23000 0.23446 0.23704 Eigenvalues --- 0.23903 0.24112 0.24652 0.24815 0.24953 Eigenvalues --- 0.24994 0.25245 0.25331 0.25775 0.26406 Eigenvalues --- 0.27006 0.28134 0.28731 0.29398 0.29776 Eigenvalues --- 0.31851 0.33197 0.33979 0.34333 0.34484 Eigenvalues --- 0.34500 0.34771 0.34950 0.35200 0.35337 Eigenvalues --- 0.35384 0.35412 0.35466 0.35485 0.35504 Eigenvalues --- 0.35691 0.35840 0.35996 0.36127 0.36915 Eigenvalues --- 0.37681 0.38544 0.40558 0.41221 0.41842 Eigenvalues --- 0.42424 0.43382 0.44257 0.44820 0.45305 Eigenvalues --- 0.45893 0.46198 0.46245 0.46744 0.47105 Eigenvalues --- 0.47435 0.48437 0.48673 0.49779 0.50828 Eigenvalues --- 0.51685 0.51814 0.53122 0.54189 0.58011 Eigenvalues --- 0.63305 0.64827 1.25966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.10875503D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.87088 0.09837 0.04357 -0.01847 0.00564 Iteration 1 RMS(Cart)= 0.00002906 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 3.31171 0.00000 0.00000 0.00000 0.00000 3.31171 R2 3.26267 0.00000 0.00000 0.00000 0.00000 3.26267 R3 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R4 2.55729 0.00000 0.00000 0.00000 0.00000 2.55730 R5 2.67245 0.00000 0.00000 0.00000 0.00000 2.67244 R6 1.84936 0.00000 0.00000 0.00000 0.00000 1.84936 R7 2.57362 0.00000 0.00000 0.00000 0.00000 2.57363 R8 2.55239 0.00000 0.00000 0.00000 0.00000 2.55239 R9 2.74907 0.00000 0.00000 0.00000 0.00000 2.74907 R10 2.50400 0.00000 0.00000 0.00000 0.00000 2.50400 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50575 0.00000 0.00000 0.00000 0.00000 2.50575 R13 2.46838 0.00000 0.00000 0.00000 0.00000 2.46838 R14 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R15 2.20028 0.00000 0.00000 0.00000 0.00000 2.20028 R16 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95334 0.00000 0.00000 0.00000 0.00000 2.95334 R19 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R20 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97901 0.00000 0.00000 0.00000 0.00000 2.97900 R22 2.89494 0.00000 0.00000 0.00000 0.00000 2.89494 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R26 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59505 0.00000 0.00000 0.00000 0.00000 2.59505 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78482 0.00000 0.00000 0.00000 0.00000 2.78482 R32 2.70573 0.00000 0.00000 0.00000 0.00000 2.70573 R33 2.65865 0.00000 0.00000 0.00000 0.00000 2.65865 R34 2.65732 0.00000 0.00000 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0.00000 0.00000 -3.13853 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D111 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D113 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D116 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D117 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D123 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 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 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.743327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976749 7.983623 6.710734 2 9 0 -1.988892 10.824987 2.785347 3 9 0 2.389462 9.334426 -0.082516 4 8 0 1.104857 8.426927 4.472021 5 7 0 1.120625 11.248802 5.074320 6 7 0 2.167228 10.974852 5.901578 7 7 0 2.657853 12.735704 4.555105 8 7 0 -0.490616 7.369528 6.505797 9 7 0 3.756408 4.159650 12.007023 10 6 0 3.056764 11.891446 5.548929 11 6 0 1.435933 12.297844 4.284131 12 6 0 -0.094696 10.450064 5.110229 13 6 0 -0.041278 9.199885 4.173927 14 6 0 -1.346324 8.340248 4.381251 15 6 0 -1.372154 7.107539 3.453514 16 6 0 -1.471232 7.891257 5.818505 17 6 0 -2.190105 7.271948 8.072941 18 6 0 -0.870230 7.017480 7.791920 19 6 0 2.973249 4.645140 11.295236 20 6 0 0.117625 6.413977 8.703848 21 6 0 -0.128730 6.319374 10.085775 22 6 0 0.800234 5.738670 10.937600 23 6 0 2.009924 5.241953 10.420075 24 6 0 2.271142 5.336802 9.042569 25 6 0 1.332390 5.916935 8.199199 26 6 0 0.081499 9.646285 2.713624 27 6 0 1.194944 9.281226 1.948238 28 6 0 1.299566 9.704260 0.629290 29 6 0 0.332042 10.489058 0.015658 30 6 0 -0.783333 10.860812 0.765548 31 6 0 -0.885355 10.437892 2.083685 32 1 0 4.023365 11.957150 6.029846 33 1 0 0.756441 12.705458 3.549527 34 1 0 0.927330 7.981420 5.325101 35 1 0 -2.204161 8.974287 4.145737 36 1 0 -2.740633 7.068134 8.979222 37 1 0 -1.046746 6.716108 10.504984 38 1 0 0.599731 5.674157 12.001203 39 1 0 3.202969 4.954112 8.641084 40 1 0 1.532615 5.981471 7.136523 41 1 0 1.971236 8.669026 2.387158 42 1 0 0.449499 10.798531 -1.016311 43 1 0 -1.572179 11.471911 0.342131 44 1 0 -0.935332 11.089788 4.840151 45 1 0 -0.221869 10.126549 6.143433 46 1 0 -0.493547 6.482237 3.626602 47 1 0 -2.267868 6.510708 3.643524 48 1 0 -1.382267 7.413368 2.404944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945490 0.000000 3 F 8.761800 5.442094 0.000000 4 O 4.676309 4.262258 4.818462 0.000000 5 N 5.488873 3.884342 5.645152 2.885480 0.000000 6 N 6.005222 5.196796 6.208846 3.108728 1.361904 7 N 7.679697 5.326830 5.757452 4.580858 2.200802 8 N 2.569040 5.294031 7.453961 2.792825 4.437791 9 N 9.381303 12.746548 13.221339 9.056303 10.259912 10 C 7.281769 5.850928 6.220677 4.119778 2.094488 11 C 6.631189 4.018095 5.362711 3.889591 1.350669 12 C 4.117181 3.022188 5.863470 2.437073 1.454743 13 C 4.065916 2.891765 4.903458 1.414197 2.521664 14 C 2.865651 3.022206 5.905058 2.454393 3.876322 15 C 3.735202 3.827039 5.622481 2.985587 5.098139 16 C 1.752479 4.251445 7.197899 2.955706 4.306350 17 C 1.726528 6.373635 9.577982 5.015713 5.980639 18 C 2.557307 6.388605 8.831794 4.112084 5.408599 19 C 8.219830 11.628910 12.320043 8.021786 9.259609 20 C 4.001431 7.676137 9.533649 4.789045 6.128215 21 C 4.719306 8.778211 10.900733 6.121907 7.139666 22 C 6.096869 10.005451 11.700345 7.008796 8.052469 23 C 6.792855 10.268878 11.278157 6.807536 8.090129 24 C 6.323249 9.349913 9.963041 5.639060 7.212658 25 C 5.005538 8.026810 9.021278 4.499298 6.183731 26 C 5.300397 2.383484 3.639004 2.371932 3.036566 27 C 6.462829 3.636036 2.356622 2.665975 3.694491 28 C 7.630951 4.088834 1.353262 4.054143 4.709131 29 C 7.877140 3.629154 2.361311 4.970795 5.175822 30 C 6.959491 2.352497 3.621560 4.819440 4.726638 31 C 5.639764 1.363805 4.078540 3.702577 3.691264 32 H 8.078002 6.925012 6.849036 4.838076 3.136986 33 H 6.798945 3.414234 5.217504 4.390697 2.139969 34 H 4.142683 4.800059 5.762879 0.978640 3.282688 35 H 2.856136 2.306966 6.253735 3.369817 4.133992 36 H 2.457623 7.283072 10.656879 6.078567 6.901853 37 H 4.441603 8.795641 11.434958 6.629701 7.398306 38 H 6.790723 10.870327 12.752136 8.032526 8.906723 39 H 7.147944 9.783263 9.795414 5.817525 7.528684 40 H 4.952199 7.402255 8.005687 3.641812 5.671613 41 H 6.606485 4.526514 2.591710 2.270656 3.820945 42 H 8.908990 4.516531 2.603657 6.014632 6.144017 43 H 7.395950 2.561536 4.521478 5.787439 5.449274 44 H 4.161096 2.324290 6.194206 3.374718 2.075351 45 H 3.536004 3.858358 6.797716 2.728101 2.050548 46 H 4.234657 4.669394 5.495843 2.655457 5.236562 47 H 3.475596 4.407641 6.599052 3.966557 5.998217 48 H 4.626812 3.485949 4.909568 3.389085 5.300999 6 7 8 9 10 6 N 0.000000 7 N 2.270308 0.000000 8 N 4.519688 6.520268 0.000000 9 N 9.287030 11.414316 7.655327 0.000000 10 C 1.325058 1.363668 5.826426 10.098373 0.000000 11 C 2.213873 1.325985 5.738962 11.456783 2.095702 12 C 2.453148 3.620612 3.405006 10.097826 3.493099 13 C 3.318552 4.464597 2.998287 10.059015 4.328164 14 C 4.647320 5.948420 2.487614 10.083039 5.775956 15 C 5.785876 7.009330 3.187817 10.399746 6.847763 16 C 4.770100 6.489545 1.306208 8.919129 6.047887 17 C 6.116591 8.107435 2.313812 7.779744 7.432364 18 C 5.334824 7.458044 1.386419 6.880412 6.648897 19 C 8.355027 10.534993 6.508408 1.164336 9.248566 20 C 5.731944 7.976783 2.472745 5.406819 6.970992 21 C 6.667264 8.917547 3.748337 4.842509 7.859919 22 C 7.392415 9.651190 4.895597 3.517944 8.484477 23 C 7.301212 9.538029 5.108900 2.596149 8.309013 24 C 6.454784 8.662022 4.265501 3.518478 7.469008 25 C 5.617700 7.844227 2.881144 4.843907 6.759600 26 C 4.034651 4.424157 4.459990 11.400675 4.683152 27 C 4.409376 4.568290 5.221785 11.574575 4.821266 28 C 5.492200 5.142628 6.571838 12.893083 5.663425 29 C 6.184493 5.573454 7.247767 13.985010 6.325179 30 C 5.924324 5.451396 6.724968 13.852277 6.220071 31 C 4.917611 4.893074 5.396827 12.626754 5.446195 32 H 2.103949 2.155373 6.453590 9.828474 1.081626 33 H 3.243063 2.151155 6.226301 12.391927 3.154633 34 H 3.290944 5.117697 1.943972 8.201079 4.457902 35 H 5.118035 6.160765 3.328869 10.977656 6.177063 36 H 6.987235 8.990985 3.357268 7.735528 8.284991 37 H 7.046835 9.239083 4.090200 5.644633 8.257445 38 H 8.231637 10.466408 5.853429 3.501195 9.291046 39 H 6.695294 8.805995 4.902678 3.502430 7.596670 40 H 5.182826 7.317756 2.533374 5.655622 6.306449 41 H 4.207896 4.659325 4.971177 10.773259 4.643184 42 H 7.130138 6.298424 8.320095 14.987249 7.148054 43 H 6.718459 6.102417 7.482653 14.762544 6.979533 44 H 3.281115 3.962482 4.100302 11.018316 4.133020 45 H 2.546743 4.198008 2.793688 9.263490 3.770641 46 H 5.695510 7.063943 3.012815 9.679255 6.749785 47 H 6.685617 7.990262 3.476895 10.572014 7.806063 48 H 6.124503 7.019474 4.196898 11.366291 7.045767 11 12 13 14 15 11 C 0.000000 12 C 2.537627 0.000000 13 C 3.433897 1.562838 0.000000 14 C 4.838694 2.559162 1.576421 0.000000 15 C 5.959408 3.943232 2.582274 1.543028 0.000000 16 C 5.497629 2.990653 2.542029 1.510925 2.493434 17 C 7.263806 4.823778 4.851465 3.934693 4.694165 18 C 6.745756 4.424427 4.305802 3.689044 4.368273 19 C 10.492036 9.020185 8.974749 8.950738 9.297233 20 C 7.476077 5.408252 5.320406 4.953636 5.501498 21 C 8.476400 6.466825 6.576849 6.173173 6.793688 22 C 9.364589 7.546946 7.644307 7.373034 7.912308 23 C 9.368291 7.729704 7.673788 7.571739 7.965667 24 C 8.473276 6.870658 6.631318 6.620773 6.902656 25 C 7.486954 5.668120 5.372853 5.255919 5.590494 26 C 3.366266 2.533934 1.531937 2.554485 3.017578 27 C 3.822886 3.609368 2.547263 3.641845 3.685209 28 C 4.483652 4.751736 3.823180 4.789413 4.675178 29 C 4.765516 5.112560 4.369500 5.147106 5.114470 30 C 4.401207 4.418052 3.863466 4.443367 4.653916 31 C 3.699968 3.128139 2.571816 3.145062 3.633821 32 H 3.139808 4.480561 5.250550 6.680824 7.698561 33 H 1.080510 2.871763 3.649010 4.916141 5.989727 34 H 4.469207 2.680469 1.935991 2.487793 3.090976 35 H 4.931072 2.749183 2.174799 1.092409 2.157813 36 H 8.175418 5.779927 5.909462 4.970282 5.692780 37 H 8.718858 6.629647 6.874765 6.342529 7.069819 38 H 10.204199 8.412910 8.608595 8.304146 8.888527 39 H 8.719854 7.317583 6.964712 7.092824 7.244300 40 H 6.931238 5.169365 4.648904 4.630728 4.823926 41 H 4.129573 3.854255 2.743095 3.884677 3.841044 42 H 5.596041 6.160525 5.452990 6.196920 6.076280 43 H 5.026954 5.095281 4.710459 5.115938 5.363624 44 H 2.718723 1.090347 2.194292 2.817707 4.239325 45 H 3.304518 1.090113 2.184096 2.749646 4.203955 46 H 6.162510 4.254866 2.808865 2.179204 1.092205 47 H 6.900686 4.732064 3.531388 2.177315 1.092984 48 H 5.944048 4.265903 2.849420 2.183160 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.445977 0.000000 18 C 2.240325 1.373243 0.000000 19 C 7.764359 6.628991 5.716078 0.000000 20 C 3.609990 2.541609 1.473665 4.242483 0.000000 21 C 4.741595 3.034496 2.509770 3.726678 1.406898 22 C 5.999860 4.415806 3.784324 2.458802 2.431386 23 C 6.349150 5.222084 4.284272 1.431812 2.810671 24 C 5.561043 4.958598 3.775847 2.458832 2.431599 25 C 4.174440 3.776238 2.495719 3.727643 1.406192 26 C 3.889908 6.286489 5.797025 10.344938 6.806755 27 C 4.900967 7.280642 6.598341 10.584045 7.417547 28 C 6.155669 8.573324 7.951734 11.923016 8.798945 29 C 6.608585 9.034978 8.600439 12.975215 9.598797 30 C 5.901172 8.261776 8.009285 12.791435 9.143450 31 C 4.558232 6.899041 6.654577 11.545452 7.811813 32 H 6.838622 8.045655 7.173041 9.071524 7.289160 33 H 5.769516 7.659402 7.279907 11.396445 8.158299 34 H 2.450445 4.215730 3.200875 7.138561 3.811618 35 H 2.123273 4.280314 4.347771 9.831705 5.720337 36 H 3.504147 1.079799 2.216001 6.624445 2.945063 37 H 4.850180 2.744278 2.735452 4.590617 2.165902 38 H 6.886957 5.076157 4.656540 2.681576 3.413548 39 H 6.200156 5.897491 4.644299 2.681932 3.413867 40 H 3.795728 4.049797 2.697503 4.599576 2.155404 41 H 4.922363 7.183086 6.325582 9.825962 6.958570 42 H 7.671777 10.100436 9.675896 13.993131 10.668456 43 H 6.543848 8.819691 8.708275 13.683429 9.917483 44 H 3.387471 5.157644 5.029997 9.923639 6.156304 45 H 2.581282 3.968086 3.578294 8.172863 4.522629 46 H 2.783100 4.824094 4.216426 8.614032 5.114354 47 H 2.696495 4.495027 4.406744 9.460356 5.595249 48 H 3.447998 5.727023 5.425718 10.279635 6.551691 21 22 23 24 25 21 C 0.000000 22 C 1.387730 0.000000 23 C 2.417939 1.406381 0.000000 24 C 2.795194 2.432326 1.405260 0.000000 25 C 2.419917 2.795319 2.418045 1.388914 0.000000 26 C 8.090807 9.133445 9.083301 7.963776 6.750135 27 C 8.760376 9.670270 9.420825 8.188175 7.100131 28 C 10.145077 11.056061 10.783147 9.529004 8.464540 29 C 10.908979 11.919488 11.772820 10.573125 9.427372 30 C 10.388445 11.498463 11.514502 10.409303 9.174823 31 C 9.031507 10.164433 10.240890 9.187527 7.921929 32 H 8.091660 8.552433 8.271754 7.481696 6.959284 33 H 9.180857 10.154884 10.221524 9.314769 8.248346 34 H 5.151862 6.045347 5.885189 4.755986 3.561827 35 H 6.829351 8.100926 8.429481 7.565620 6.187500 36 H 2.933793 4.259162 5.289498 5.302774 4.303860 37 H 1.084383 2.133981 3.394638 3.879371 3.408168 38 H 2.148447 1.084258 2.162269 3.414811 3.879557 39 H 3.879599 3.415062 2.161254 1.084409 2.149733 40 H 3.401813 3.878598 3.399475 2.143370 1.083299 41 H 8.318619 9.114180 8.733504 7.449037 6.462349 42 H 11.985554 12.985422 12.810208 11.590079 10.465902 43 H 11.116240 12.278533 12.377755 11.318494 10.051259 44 H 7.136107 8.296115 8.602747 7.812723 6.571467 45 H 5.481361 6.578921 6.865118 6.128765 4.935863 46 H 6.471517 7.461732 7.345539 6.187748 4.956032 47 H 6.790811 7.950649 8.113623 7.150549 5.836831 48 H 7.858966 8.965162 8.970191 7.856054 6.571306 26 27 28 29 30 26 C 0.000000 27 C 1.399587 0.000000 28 C 2.414849 1.389075 0.000000 29 C 2.837614 2.436867 1.388724 0.000000 30 C 2.453163 2.794178 2.386346 1.394488 0.000000 31 C 1.399382 2.384086 2.725318 2.400293 1.388076 32 H 5.645860 5.640927 6.454502 7.207747 7.212429 33 H 3.242347 3.805492 4.222553 4.192943 3.677520 34 H 3.210455 3.628266 5.015713 5.901931 5.657454 35 H 2.779707 4.059203 5.017406 5.077835 4.123519 36 H 7.339552 8.355913 9.643326 10.074201 9.256342 37 H 8.400248 9.209935 10.581283 11.232192 10.587944 38 H 10.114618 10.697071 12.085194 12.919296 12.452076 39 H 8.178927 8.218896 9.506613 10.643111 10.620912 40 H 5.924410 6.157979 7.500503 8.512721 8.352299 41 H 2.152376 1.081697 2.147778 3.409323 3.875719 42 H 3.921161 3.412690 2.151289 1.083758 2.167666 43 H 3.419289 3.877584 3.384372 2.167636 1.083976 44 H 2.764011 4.021458 4.964453 5.024225 4.083861 45 H 3.476532 4.507947 5.735753 6.163428 5.456741 46 H 3.342964 3.674541 4.751902 5.456659 5.238466 47 H 4.026920 4.747719 5.657824 5.978981 5.423099 48 H 2.687715 3.215508 3.948843 4.255280 3.864093 31 32 33 34 35 31 C 0.000000 32 H 6.478878 0.000000 33 H 3.160070 4.169501 0.000000 34 H 4.452736 5.088076 5.049594 0.000000 35 H 2.851920 7.157473 4.800236 3.490404 0.000000 36 H 7.895933 8.851721 8.572662 5.257438 5.223389 37 H 9.208474 8.555782 9.354260 5.685875 6.846824 38 H 11.102064 9.319569 10.995207 7.071147 8.970006 39 H 9.475532 7.518919 9.591288 5.033772 8.099815 40 H 7.158033 6.567900 7.660351 2.765396 5.644930 41 H 3.373588 5.319038 4.372597 3.192812 4.540895 42 H 3.394388 7.985189 4.957566 6.955425 6.084120 43 H 2.138676 7.993477 4.151084 6.577315 4.594013 44 H 2.832943 5.172655 2.671740 3.656041 2.562710 45 H 4.125373 4.624501 3.786319 2.567470 3.041049 46 H 4.263955 7.493514 6.347983 2.674199 3.066923 47 H 4.446034 8.656666 6.894215 3.898716 2.515055 48 H 3.081862 7.937677 5.821542 3.766197 2.478375 36 37 38 39 40 36 H 0.000000 37 H 2.306756 0.000000 38 H 4.715249 2.456669 0.000000 39 H 6.317423 4.963751 4.311115 0.000000 40 H 4.778810 4.305731 4.962845 2.471690 0.000000 41 H 8.259533 8.878130 10.162683 7.377624 5.474651 42 H 11.135685 12.314429 13.990620 11.619127 9.531312 43 H 9.765136 11.232868 13.200952 11.582589 9.270838 44 H 6.046877 7.157641 9.108575 8.319804 6.120374 45 H 4.872348 5.597736 7.403532 6.687441 4.609350 46 H 5.834656 6.904553 8.484232 6.414392 4.083582 47 H 5.385527 6.972299 8.875457 7.571568 5.188911 48 H 6.722014 8.136915 9.951953 8.121685 5.738876 41 42 43 44 45 41 H 0.000000 42 H 4.293492 0.000000 43 H 4.959243 2.527051 0.000000 44 H 4.508369 6.025009 4.558923 0.000000 45 H 4.587339 7.222481 6.106427 1.770707 0.000000 46 H 3.520430 6.409085 6.070260 4.785123 4.437258 47 H 4.920040 6.890833 5.999727 4.916863 4.848707 48 H 3.580919 5.149726 4.556648 4.432386 4.762790 46 47 48 46 H 0.000000 47 H 1.774629 0.000000 48 H 1.774620 1.770075 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268544 0.0712022 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 3102.9970989404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.000055 0.000002 0.000004 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3693. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1341 714. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3693. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1361 741. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445360 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000277 0.000002316 0.000001606 2 9 0.000000426 0.000002282 0.000001578 3 9 -0.000002089 -0.000000743 -0.000001012 4 8 -0.000000514 -0.000000275 -0.000000508 5 7 0.000001738 -0.000000640 0.000000194 6 7 0.000002289 -0.000001424 -0.000000599 7 7 0.000002888 -0.000001544 -0.000000460 8 7 -0.000000542 0.000000442 0.000000129 9 7 -0.000000071 -0.000003666 -0.000002455 10 6 0.000002650 -0.000002244 -0.000000863 11 6 0.000002153 -0.000000957 0.000000021 12 6 0.000001436 0.000000529 0.000000342 13 6 0.000000057 0.000000492 0.000000426 14 6 -0.000000661 0.000001637 0.000000909 15 6 -0.000002262 0.000001660 0.000000635 16 6 -0.000000424 0.000001312 0.000000711 17 6 0.000000307 0.000001486 0.000001135 18 6 0.000000090 0.000000623 0.000000544 19 6 0.000000014 -0.000003032 -0.000001943 20 6 -0.000000113 -0.000000302 -0.000000113 21 6 0.000000640 -0.000000382 -0.000000135 22 6 0.000000565 -0.000001178 -0.000000704 23 6 -0.000000078 -0.000002055 -0.000001293 24 6 -0.000000730 -0.000002024 -0.000001672 25 6 -0.000000466 -0.000001287 -0.000000964 26 6 -0.000000411 0.000000600 0.000000255 27 6 -0.000001114 -0.000000171 -0.000000408 28 6 -0.000001799 0.000000041 -0.000000071 29 6 -0.000001130 0.000000886 0.000000197 30 6 -0.000000573 0.000001630 0.000000861 31 6 -0.000000319 0.000001412 0.000000902 32 1 0.000002951 -0.000002941 -0.000001348 33 1 0.000002324 0.000000085 0.000000417 34 1 -0.000000512 -0.000000523 -0.000000273 35 1 -0.000000305 0.000002128 0.000001376 36 1 0.000000719 0.000001809 0.000001375 37 1 0.000001214 0.000000279 0.000000436 38 1 0.000001113 -0.000001210 -0.000000567 39 1 -0.000001120 -0.000002754 -0.000002036 40 1 -0.000001100 -0.000001221 -0.000000998 41 1 -0.000001514 -0.000000720 -0.000000785 42 1 -0.000001536 0.000000930 0.000000336 43 1 -0.000000364 0.000002300 0.000001479 44 1 0.000001608 0.000001054 0.000001104 45 1 0.000001583 0.000000307 0.000000447 46 1 -0.000002487 0.000000945 0.000000126 47 1 -0.000002415 0.000002332 0.000000992 48 1 -0.000002396 0.000001772 0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003666 RMS 0.000001345 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 0.000000227 RMS 0.000000054 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.04D-10 DEPred=-1.74D-11 R= 5.95D+00 Trust test= 5.95D+00 RLast= 1.02D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 ITU= -1 1 0 Eigenvalues --- 0.00128 0.00225 0.00231 0.00403 0.00452 Eigenvalues --- 0.00811 0.00909 0.01280 0.01437 0.01577 Eigenvalues --- 0.01739 0.01821 0.01956 0.01994 0.02019 Eigenvalues --- 0.02082 0.02092 0.02108 0.02125 0.02132 Eigenvalues --- 0.02142 0.02160 0.02166 0.02168 0.02188 Eigenvalues --- 0.02195 0.02216 0.02226 0.02238 0.02416 Eigenvalues --- 0.02436 0.02474 0.03127 0.04372 0.04600 Eigenvalues --- 0.04838 0.05085 0.05323 0.05474 0.05551 Eigenvalues --- 0.05722 0.05896 0.06620 0.06848 0.06950 Eigenvalues --- 0.07396 0.08069 0.08401 0.09745 0.12421 Eigenvalues --- 0.14562 0.14869 0.15792 0.15929 0.15966 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16012 Eigenvalues --- 0.16019 0.16071 0.16141 0.17191 0.18096 Eigenvalues --- 0.18994 0.19576 0.20246 0.21801 0.22019 Eigenvalues --- 0.22265 0.22835 0.23014 0.23463 0.23541 Eigenvalues --- 0.23902 0.24148 0.24592 0.24853 0.24943 Eigenvalues --- 0.24988 0.25221 0.25316 0.25758 0.26345 Eigenvalues --- 0.27015 0.28119 0.28768 0.29462 0.29845 Eigenvalues --- 0.31829 0.33352 0.33964 0.34354 0.34388 Eigenvalues --- 0.34530 0.34780 0.34909 0.35158 0.35344 Eigenvalues --- 0.35383 0.35413 0.35467 0.35479 0.35514 Eigenvalues --- 0.35708 0.35803 0.35991 0.36172 0.36846 Eigenvalues --- 0.37509 0.38811 0.40224 0.41224 0.41746 Eigenvalues --- 0.42531 0.43365 0.43705 0.44824 0.45333 Eigenvalues --- 0.45860 0.46203 0.46283 0.46726 0.47061 Eigenvalues --- 0.47430 0.48525 0.48692 0.49776 0.50413 Eigenvalues --- 0.51365 0.51817 0.52876 0.54050 0.57786 Eigenvalues --- 0.63194 0.65430 1.25342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.15279236D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.69554 0.33691 -0.02935 -0.02412 0.02103 Iteration 1 RMS(Cart)= 0.00002649 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 3.31171 0.00000 0.00000 0.00000 0.00000 3.31171 R2 3.26267 0.00000 0.00000 0.00000 0.00000 3.26267 R3 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R4 2.55730 0.00000 0.00000 0.00000 0.00000 2.55730 R5 2.67244 0.00000 0.00000 0.00000 0.00000 2.67244 R6 1.84936 0.00000 0.00000 0.00000 0.00000 1.84936 R7 2.57363 0.00000 0.00000 0.00000 0.00000 2.57363 R8 2.55239 0.00000 0.00000 0.00000 0.00000 2.55239 R9 2.74907 0.00000 0.00000 0.00000 0.00000 2.74907 R10 2.50400 0.00000 0.00000 0.00000 0.00000 2.50400 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50575 0.00000 0.00000 0.00000 0.00000 2.50575 R13 2.46838 0.00000 0.00000 0.00000 0.00000 2.46838 R14 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R15 2.20028 0.00000 0.00000 0.00000 0.00000 2.20028 R16 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95334 0.00000 0.00000 0.00000 0.00000 2.95334 R19 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97900 0.00000 0.00000 0.00000 0.00000 2.97900 R22 2.89494 0.00000 0.00000 0.00000 0.00000 2.89494 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R26 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59505 0.00000 0.00000 0.00000 0.00000 2.59505 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78482 0.00000 0.00000 0.00000 0.00000 2.78482 R32 2.70573 0.00000 0.00000 0.00000 0.00000 2.70573 R33 2.65865 0.00000 0.00000 0.00000 0.00000 2.65865 R34 2.65732 0.00000 0.00000 0.00000 0.00000 2.65732 R35 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R36 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R37 2.65768 0.00000 0.00000 0.00000 0.00000 2.65767 R38 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R39 2.65556 0.00000 0.00000 0.00000 0.00000 2.65556 R40 2.62467 0.00000 0.00000 0.00000 0.00000 2.62467 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 2.64484 0.00000 0.00000 0.00000 0.00000 2.64484 R44 2.64445 0.00000 0.00000 0.00000 0.00000 2.64445 R45 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62431 0.00000 0.00000 0.00000 0.00000 2.62431 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 2.62308 0.00000 0.00000 0.00000 0.00000 2.62308 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55935 0.00000 0.00000 0.00000 0.00000 1.55935 A2 1.86037 0.00000 0.00000 0.00000 0.00000 1.86037 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11364 0.00000 0.00000 0.00000 0.00000 2.11364 A5 2.25998 0.00000 0.00000 0.00000 0.00000 2.25998 A6 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96489 0.00000 0.00000 0.00000 0.00000 1.96489 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A11 2.15059 0.00000 0.00000 0.00000 0.00000 2.15059 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97781 0.00000 0.00000 0.00000 0.00000 1.97781 A16 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A17 1.85855 0.00000 0.00000 0.00000 0.00000 1.85855 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A20 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A21 1.91627 0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92321 0.00000 0.00000 0.00000 0.00000 1.92321 A23 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A24 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A25 1.91849 0.00000 0.00000 0.00000 0.00000 1.91849 A26 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A27 1.95026 0.00000 0.00000 0.00000 0.00000 1.95026 A28 1.93434 0.00000 0.00000 0.00000 0.00000 1.93434 A29 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A30 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A31 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A32 1.88876 0.00000 0.00000 0.00000 0.00000 1.88876 A33 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A34 1.92350 0.00000 0.00000 0.00000 0.00000 1.92350 A35 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A36 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A37 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A38 1.88829 0.00000 0.00000 0.00000 0.00000 1.88829 A39 1.98025 0.00000 0.00000 0.00000 0.00000 1.98025 A40 2.14083 0.00000 0.00000 0.00000 0.00000 2.14083 A41 2.16174 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0.00000 0.00000 0.00000 2.09183 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A63 2.11017 0.00000 0.00000 0.00000 0.00000 2.11017 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A66 2.10487 0.00000 0.00000 0.00000 0.00000 2.10487 A67 2.13954 0.00000 0.00000 0.00000 0.00000 2.13953 A68 2.03872 0.00000 0.00000 0.00000 0.00000 2.03872 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A71 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A72 2.06789 0.00000 0.00000 0.00000 0.00000 2.06789 A73 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 A76 2.10205 0.00000 0.00000 0.00000 0.00000 2.10205 A77 2.12071 0.00000 0.00000 0.00000 0.00000 2.12071 A78 2.08085 0.00000 0.00000 0.00000 0.00000 2.08085 A79 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 A80 2.08198 0.00000 0.00000 0.00000 0.00000 2.08198 A81 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A82 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 A83 2.15202 0.00000 0.00000 0.00000 0.00000 2.15202 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D2 3.11443 0.00000 0.00000 0.00000 0.00000 3.11443 D3 0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D4 -3.11505 0.00000 0.00000 0.00000 0.00000 -3.11504 D5 1.27718 0.00000 -0.00001 0.00000 0.00000 1.27718 D6 -0.82307 0.00000 -0.00001 0.00000 0.00000 -0.82307 D7 -2.92284 0.00000 -0.00001 0.00000 0.00000 -2.92284 D8 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D9 3.12553 0.00000 0.00000 0.00000 0.00000 3.12553 D10 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D11 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D12 -3.12436 0.00000 0.00000 0.00000 0.00000 -3.12436 D13 0.02804 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13853 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D111 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D113 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D116 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D117 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D123 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 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 0.000178 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.028626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976756 7.983597 6.710721 2 9 0 -1.988891 10.824988 2.785351 3 9 0 2.389464 9.334439 -0.082515 4 8 0 1.104856 8.426922 4.472018 5 7 0 1.120621 11.248795 5.074331 6 7 0 2.167224 10.974840 5.901588 7 7 0 2.657850 12.735699 4.555125 8 7 0 -0.490618 7.369523 6.505790 9 7 0 3.756413 4.159673 12.007028 10 6 0 3.056760 11.891435 5.548945 11 6 0 1.435930 12.297841 4.284148 12 6 0 -0.094699 10.450056 5.110232 13 6 0 -0.041279 9.199881 4.173926 14 6 0 -1.346325 8.340243 4.381245 15 6 0 -1.372152 7.107537 3.453502 16 6 0 -1.471236 7.891245 5.818496 17 6 0 -2.190110 7.271927 8.072930 18 6 0 -0.870232 7.017472 7.791912 19 6 0 2.973254 4.645158 11.295238 20 6 0 0.117627 6.413977 8.703843 21 6 0 -0.128708 6.319424 10.085776 22 6 0 0.800257 5.738726 10.937604 23 6 0 2.009927 5.241967 10.420075 24 6 0 2.271126 5.336768 9.042562 25 6 0 1.332373 5.916895 8.199189 26 6 0 0.081499 9.646287 2.713625 27 6 0 1.194945 9.281231 1.948238 28 6 0 1.299567 9.704270 0.629292 29 6 0 0.332044 10.489070 0.015663 30 6 0 -0.783331 10.860822 0.765553 31 6 0 -0.885354 10.437896 2.083688 32 1 0 4.023361 11.957136 6.029862 33 1 0 0.756439 12.705459 3.549546 34 1 0 0.927327 7.981414 5.325097 35 1 0 -2.204162 8.974283 4.145731 36 1 0 -2.740637 7.068103 8.979209 37 1 0 -1.046708 6.716194 10.504987 38 1 0 0.599771 5.674251 12.001213 39 1 0 3.202938 4.954046 8.641074 40 1 0 1.532582 5.981395 7.136508 41 1 0 1.971238 8.669031 2.387157 42 1 0 0.449502 10.798548 -1.016306 43 1 0 -1.572178 11.471922 0.342138 44 1 0 -0.935335 11.089781 4.840154 45 1 0 -0.221876 10.126536 6.143435 46 1 0 -0.493544 6.482236 3.626591 47 1 0 -2.267865 6.510703 3.643509 48 1 0 -1.382263 7.413369 2.404933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945494 0.000000 3 F 8.761801 5.442094 0.000000 4 O 4.676311 4.262258 4.818463 0.000000 5 N 5.488879 3.884341 5.645156 2.885480 0.000000 6 N 6.005228 5.196795 6.208848 3.108727 1.361904 7 N 7.679703 5.326830 5.757457 4.580858 2.200802 8 N 2.569040 5.294027 7.453961 2.792822 4.437783 9 N 9.381302 12.746539 13.221339 9.056298 10.259889 10 C 7.281774 5.850928 6.220680 4.119776 2.094488 11 C 6.631196 4.018095 5.362716 3.889591 1.350669 12 C 4.117188 3.022186 5.863472 2.437073 1.454743 13 C 4.065919 2.891765 4.903459 1.414196 2.521664 14 C 2.865652 3.022206 5.905057 2.454393 3.876322 15 C 3.735198 3.827040 5.622479 2.985585 5.098139 16 C 1.752479 4.251445 7.197899 2.955707 4.306349 17 C 1.726529 6.373635 9.577982 5.015713 5.980637 18 C 2.557307 6.388602 8.831793 4.112081 5.408589 19 C 8.219829 11.628902 12.320042 8.021781 9.259587 20 C 4.001430 7.676130 9.533647 4.789040 6.128198 21 C 4.719306 8.778189 10.900719 6.121887 7.139615 22 C 6.096869 10.005430 11.700332 7.008778 8.052420 23 C 6.792853 10.268870 11.278156 6.807531 8.090107 24 C 6.323247 9.349919 9.963053 5.639069 7.212668 25 C 5.005536 8.026819 9.021290 4.499311 6.183747 26 C 5.300400 2.383484 3.639004 2.371932 3.036567 27 C 6.462831 3.636036 2.356622 2.665976 3.694494 28 C 7.630952 4.088833 1.353263 4.054143 4.709134 29 C 7.877142 3.629154 2.361311 4.970795 5.175825 30 C 6.959494 2.352497 3.621559 4.819440 4.726640 31 C 5.639767 1.363805 4.078540 3.702577 3.691265 32 H 8.078008 6.925012 6.849038 4.838074 3.136986 33 H 6.798953 3.414235 5.217510 4.390699 2.139970 34 H 4.142683 4.800058 5.762881 0.978641 3.282686 35 H 2.856139 2.306965 6.253733 3.369817 4.133992 36 H 2.457625 7.283075 10.656879 6.078567 6.901853 37 H 4.441604 8.795605 11.434933 6.629670 7.398230 38 H 6.790724 10.870298 12.752116 8.032501 8.906656 39 H 7.147941 9.783279 9.795438 5.817546 7.528716 40 H 4.952195 7.402279 8.005713 3.641847 5.671665 41 H 6.606486 4.526514 2.591711 2.270657 3.820947 42 H 8.908991 4.516531 2.603657 6.014632 6.144020 43 H 7.395952 2.561536 4.521479 5.787439 5.449275 44 H 4.161105 2.324287 6.194206 3.374718 2.075350 45 H 3.536010 3.858355 6.797718 2.728102 2.050548 46 H 4.234652 4.669394 5.495841 2.655454 5.236560 47 H 3.475591 4.407643 6.599049 3.966556 5.998217 48 H 4.626810 3.485952 4.909565 3.389084 5.301000 6 7 8 9 10 6 N 0.000000 7 N 2.270308 0.000000 8 N 4.519678 6.520259 0.000000 9 N 9.287002 11.414285 7.655327 0.000000 10 C 1.325058 1.363668 5.826417 10.098341 0.000000 11 C 2.213873 1.325985 5.738954 11.456757 2.095702 12 C 2.453149 3.620612 3.404999 10.097810 3.493099 13 C 3.318551 4.464596 2.998284 10.059009 4.328163 14 C 4.647319 5.948419 2.487614 10.083039 5.775955 15 C 5.785874 7.009329 3.187820 10.399754 6.847761 16 C 4.770100 6.489544 1.306208 8.919129 6.047886 17 C 6.116588 8.107433 2.313812 7.779741 7.432362 18 C 5.334812 7.458034 1.386419 6.880411 6.648886 19 C 8.354999 10.534963 6.508409 1.164336 9.248534 20 C 5.731924 7.976763 2.472745 5.406818 6.970971 21 C 6.667206 8.917488 3.748332 4.842509 7.859857 22 C 7.392357 9.651130 4.895593 3.517945 8.484414 23 C 7.301185 9.538001 5.108899 2.596149 8.308983 24 C 6.454794 8.662033 4.265505 3.518478 7.469018 25 C 5.617718 7.844245 2.881150 4.843907 6.759618 26 C 4.034651 4.424158 4.459987 11.400670 4.683152 27 C 4.409377 4.568293 5.221783 11.574572 4.821266 28 C 5.492201 5.142631 6.571836 12.893080 5.663427 29 C 6.184495 5.573458 7.247765 13.985006 6.325181 30 C 5.924325 5.451398 6.724966 13.852271 6.220073 31 C 4.917611 4.893076 5.396824 12.626747 5.446196 32 H 2.103950 2.155373 6.453580 9.828438 1.081626 33 H 3.243064 2.151154 6.226295 12.391905 3.154633 34 H 3.290940 5.117694 1.943968 8.201074 4.457899 35 H 5.118035 6.160764 3.328868 10.977655 6.177062 36 H 6.987235 8.990986 3.357268 7.735523 8.284990 37 H 7.046751 9.238995 4.090190 5.644634 8.257355 38 H 8.231560 10.466325 5.853424 3.501196 9.290960 39 H 6.695330 8.806033 4.902686 3.502429 7.596710 40 H 5.182884 7.317812 2.533385 5.655622 6.306508 41 H 4.207896 4.659325 4.971176 10.773257 4.643184 42 H 7.130140 6.298428 8.320093 14.987245 7.148057 43 H 6.718460 6.102419 7.482650 14.762538 6.979534 44 H 3.281116 3.962482 4.100297 11.018301 4.133020 45 H 2.546745 4.198009 2.793679 9.263474 3.770642 46 H 5.695506 7.063941 3.012818 9.679264 6.749781 47 H 6.685615 7.990262 3.476900 10.572025 7.806062 48 H 6.124502 7.019475 4.196901 11.366298 7.045765 11 12 13 14 15 11 C 0.000000 12 C 2.537627 0.000000 13 C 3.433897 1.562838 0.000000 14 C 4.838694 2.559161 1.576421 0.000000 15 C 5.959409 3.943232 2.582273 1.543028 0.000000 16 C 5.497629 2.990653 2.542030 1.510925 2.493434 17 C 7.263804 4.823778 4.851465 3.934693 4.694166 18 C 6.745746 4.424420 4.305798 3.689043 4.368276 19 C 10.492011 9.020170 8.974742 8.950738 9.297240 20 C 7.476060 5.408239 5.320401 4.953636 5.501504 21 C 8.476347 6.466786 6.576827 6.173166 6.793698 22 C 9.364536 7.546909 7.644287 7.373029 7.912318 23 C 9.368268 7.729689 7.673782 7.571738 7.965674 24 C 8.473286 6.870667 6.631326 6.620777 6.902658 25 C 7.486971 5.668134 5.372864 5.255924 5.590495 26 C 3.366269 2.533934 1.531937 2.554484 3.017577 27 C 3.822889 3.609369 2.547264 3.641845 3.685207 28 C 4.483656 4.751737 3.823180 4.789412 4.675176 29 C 4.765520 5.112560 4.369500 5.147105 5.114469 30 C 4.401210 4.418051 3.863466 4.443366 4.653915 31 C 3.699970 3.128139 2.571815 3.145061 3.633821 32 H 3.139808 4.480561 5.250548 6.680822 7.698558 33 H 1.080510 2.871763 3.649011 4.916143 5.989730 34 H 4.469205 2.680467 1.935990 2.487793 3.090976 35 H 4.931072 2.749182 2.174799 1.092409 2.157814 36 H 8.175419 5.779929 5.909464 4.970284 5.692780 37 H 8.718779 6.629587 6.874731 6.342517 7.069830 38 H 10.204126 8.412860 8.608568 8.304139 8.888540 39 H 8.719888 7.317608 6.964731 7.092833 7.244300 40 H 6.931290 5.169407 4.648934 4.630739 4.823920 41 H 4.129575 3.854256 2.743095 3.884676 3.841043 42 H 5.596046 6.160525 5.452990 6.196919 6.076279 43 H 5.026957 5.095280 4.710458 5.115937 5.363623 44 H 2.718722 1.090347 2.194292 2.817707 4.239325 45 H 3.304517 1.090113 2.184095 2.749645 4.203954 46 H 6.162509 4.254864 2.808864 2.179203 1.092205 47 H 6.900687 4.732064 3.531388 2.177316 1.092984 48 H 5.944049 4.265904 2.849420 2.183161 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.445978 0.000000 18 C 2.240325 1.373243 0.000000 19 C 7.764359 6.628989 5.716078 0.000000 20 C 3.609990 2.541609 1.473665 4.242482 0.000000 21 C 4.741591 3.034500 2.509769 3.726678 1.406898 22 C 5.999857 4.415807 3.784323 2.458802 2.431386 23 C 6.349150 5.222082 4.284271 1.431813 2.810670 24 C 5.561046 4.958593 3.775847 2.458832 2.431598 25 C 4.174444 3.776233 2.495719 3.727643 1.406192 26 C 3.889908 6.286489 5.797022 10.344932 6.806750 27 C 4.900967 7.280642 6.598339 10.584042 7.417543 28 C 6.155668 8.573324 7.951732 11.923013 8.798942 29 C 6.608585 9.034978 8.600437 12.975212 9.598793 30 C 5.901172 8.261776 8.009283 12.791429 9.143445 31 C 4.558232 6.899041 6.654573 11.545445 7.811808 32 H 6.838621 8.045653 7.173029 9.071490 7.289138 33 H 5.769517 7.659402 7.279899 11.396424 8.158285 34 H 2.450444 4.215729 3.200871 7.138557 3.811613 35 H 2.123274 4.280316 4.347771 9.831704 5.720336 36 H 3.504147 1.079799 2.216000 6.624440 2.945060 37 H 4.850172 2.744286 2.735450 4.590618 2.165902 38 H 6.886953 5.076160 4.656540 2.681577 3.413548 39 H 6.200161 5.897485 4.644299 2.681931 3.413867 40 H 3.795735 4.049789 2.697503 4.599576 2.155404 41 H 4.922364 7.183086 6.325581 9.825960 6.958567 42 H 7.671776 10.100436 9.675894 13.993128 10.668453 43 H 6.543847 8.819691 8.708271 13.683423 9.917477 44 H 3.387473 5.157646 5.029991 9.923625 6.156294 45 H 2.581281 3.968084 3.578285 8.172847 4.522615 46 H 2.783098 4.824093 4.216429 8.614040 5.114360 47 H 2.696495 4.495029 4.406750 9.460367 5.595257 48 H 3.447998 5.727025 5.425721 10.279642 6.551695 21 22 23 24 25 21 C 0.000000 22 C 1.387731 0.000000 23 C 2.417939 1.406381 0.000000 24 C 2.795194 2.432326 1.405260 0.000000 25 C 2.419917 2.795319 2.418045 1.388914 0.000000 26 C 8.090787 9.133427 9.083296 7.963785 6.750146 27 C 8.760359 9.670254 9.420821 8.188185 7.100143 28 C 10.145060 11.056046 10.783144 9.529014 8.464551 29 C 10.908961 11.919471 11.772816 10.573134 9.427383 30 C 10.388426 11.498445 11.514496 10.409311 9.174833 31 C 9.031486 10.164414 10.240883 9.187535 7.921939 32 H 8.091595 8.552365 8.271722 7.481708 6.959303 33 H 9.180809 10.154836 10.221504 9.314779 8.248363 34 H 5.151843 6.045331 5.885184 4.755995 3.561840 35 H 6.829343 8.100919 8.429480 7.565624 6.187505 36 H 2.933801 4.259165 5.289493 5.302764 4.303850 37 H 1.084384 2.133982 3.394639 3.879372 3.408168 38 H 2.148447 1.084258 2.162269 3.414812 3.879558 39 H 3.879599 3.415062 2.161254 1.084409 2.149734 40 H 3.401814 3.878598 3.399475 2.143370 1.083299 41 H 8.318604 9.114166 8.733501 7.449048 6.462361 42 H 11.985537 12.985406 12.810204 11.590089 10.465913 43 H 11.116219 12.278513 12.377748 11.318502 10.051268 44 H 7.136071 8.296081 8.602733 7.812731 6.571481 45 H 5.481317 6.578882 6.865101 6.128774 4.935878 46 H 6.471529 7.461745 7.345548 6.187749 4.956031 47 H 6.790832 7.950669 8.113634 7.150548 5.836827 48 H 7.858974 8.965171 8.970197 7.856057 6.571308 26 27 28 29 30 26 C 0.000000 27 C 1.399587 0.000000 28 C 2.414849 1.389074 0.000000 29 C 2.837614 2.436868 1.388724 0.000000 30 C 2.453163 2.794178 2.386345 1.394488 0.000000 31 C 1.399382 2.384086 2.725318 2.400293 1.388076 32 H 5.645860 5.640927 6.454503 7.207748 7.212430 33 H 3.242352 3.805498 4.222559 4.192949 3.677526 34 H 3.210455 3.628267 5.015714 5.901932 5.657454 35 H 2.779706 4.059202 5.017404 5.077833 4.123517 36 H 7.339553 8.355914 9.643326 10.074202 9.256344 37 H 8.400215 9.209906 10.581255 11.232162 10.587911 38 H 10.114592 10.697048 12.085171 12.919272 12.452049 39 H 8.178947 8.218918 9.506635 10.643132 10.620931 40 H 5.924438 6.158007 7.500530 8.512747 8.352324 41 H 2.152376 1.081697 2.147778 3.409323 3.875719 42 H 3.921162 3.412691 2.151289 1.083758 2.167666 43 H 3.419289 3.877584 3.384372 2.167636 1.083976 44 H 2.764011 4.021458 4.964452 5.024224 4.083859 45 H 3.476532 4.507948 5.735754 6.163429 5.456741 46 H 3.342963 3.674539 4.751900 5.456658 5.238466 47 H 4.026920 4.747717 5.657822 5.978980 5.423099 48 H 2.687715 3.215506 3.948841 4.255279 3.864093 31 32 33 34 35 31 C 0.000000 32 H 6.478878 0.000000 33 H 3.160074 4.169501 0.000000 34 H 4.452735 5.088073 5.049593 0.000000 35 H 2.851918 7.157472 4.800237 3.490404 0.000000 36 H 7.895935 8.851721 8.572664 5.257436 5.223393 37 H 9.208440 8.555688 9.354186 5.685846 6.846809 38 H 11.102036 9.319477 10.995141 7.071125 8.969997 39 H 9.475550 7.518962 9.591321 5.033792 8.099824 40 H 7.158058 6.567961 7.660400 2.765432 5.644942 41 H 3.373588 5.319036 4.372601 3.192814 4.540895 42 H 3.394388 7.985191 4.957572 6.955426 6.084118 43 H 2.138676 7.993478 4.151088 6.577314 4.594010 44 H 2.832941 5.172656 2.671739 3.656039 2.562709 45 H 4.125372 4.624503 3.786319 2.567468 3.041047 46 H 4.263955 7.493509 6.347984 2.674198 3.066923 47 H 4.446034 8.656664 6.894219 3.898715 2.515057 48 H 3.081863 7.937675 5.821546 3.766197 2.478376 36 37 38 39 40 36 H 0.000000 37 H 2.306780 0.000000 38 H 4.715258 2.456670 0.000000 39 H 6.317410 4.963752 4.311115 0.000000 40 H 4.778796 4.305731 4.962845 2.471691 0.000000 41 H 8.259533 8.878104 10.162662 7.377647 5.474681 42 H 11.135687 12.314399 13.990596 11.619148 9.531337 43 H 9.765138 11.232834 13.200923 11.582607 9.270862 44 H 6.046882 7.157583 9.108527 8.319828 6.120413 45 H 4.872349 5.597670 7.403479 6.687466 4.609393 46 H 5.834654 6.904568 8.484248 6.414389 4.083570 47 H 5.385528 6.972326 8.875483 7.571560 5.188892 48 H 6.722016 8.136923 9.951963 8.121686 5.738873 41 42 43 44 45 41 H 0.000000 42 H 4.293493 0.000000 43 H 4.959244 2.527052 0.000000 44 H 4.508369 6.025007 4.558920 0.000000 45 H 4.587341 7.222481 6.106425 1.770707 0.000000 46 H 3.520429 6.409085 6.070260 4.785121 4.437255 47 H 4.920039 6.890832 5.999727 4.916864 4.848706 48 H 3.580917 5.149725 4.556649 4.432387 4.762790 46 47 48 46 H 0.000000 47 H 1.774629 0.000000 48 H 1.774620 1.770075 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268542 0.0712023 0.0648103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9974839039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= 0.000044 0.000002 -0.000008 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1847. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3033 2558. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1847. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3072 2497. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445360 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000241 0.000002335 0.000001714 2 9 0.000000409 0.000002265 0.000001543 3 9 -0.000002180 -0.000000722 -0.000000908 4 8 -0.000000537 -0.000000410 -0.000000098 5 7 0.000001926 -0.000000591 0.000000110 6 7 0.000002086 -0.000001574 -0.000000566 7 7 0.000002765 -0.000001536 -0.000000533 8 7 -0.000000280 0.000000426 -0.000000054 9 7 0.000000109 -0.000003798 -0.000002301 10 6 0.000002803 -0.000002132 -0.000000824 11 6 0.000002220 -0.000000712 -0.000000194 12 6 0.000001321 0.000000640 0.000000469 13 6 -0.000000103 0.000000416 0.000000228 14 6 -0.000000891 0.000001535 0.000000683 15 6 -0.000002086 0.000001512 0.000000568 16 6 -0.000000388 0.000001435 0.000000858 17 6 0.000000279 0.000001498 0.000001150 18 6 -0.000000071 0.000000711 0.000000502 19 6 -0.000000338 -0.000002762 -0.000002208 20 6 -0.000000020 -0.000000381 -0.000000254 21 6 0.000000549 -0.000000315 0.000000025 22 6 0.000000599 -0.000001270 -0.000000511 23 6 0.000000083 -0.000002162 -0.000001301 24 6 -0.000000516 -0.000002121 -0.000001503 25 6 -0.000000569 -0.000001189 -0.000001041 26 6 -0.000000555 0.000000766 0.000000249 27 6 -0.000001335 -0.000000060 -0.000000200 28 6 -0.000001443 0.000000004 -0.000000433 29 6 -0.000001329 0.000000898 0.000000380 30 6 -0.000000695 0.000001664 0.000000938 31 6 -0.000000119 0.000001379 0.000000811 32 1 0.000002938 -0.000002991 -0.000001313 33 1 0.000002345 -0.000000066 0.000000569 34 1 -0.000000285 -0.000000481 -0.000000470 35 1 -0.000000275 0.000001999 0.000001458 36 1 0.000000675 0.000001814 0.000001293 37 1 0.000001244 0.000000228 0.000000384 38 1 0.000001108 -0.000001222 -0.000000660 39 1 -0.000001200 -0.000002698 -0.000002033 40 1 -0.000001126 -0.000001197 -0.000000976 41 1 -0.000001444 -0.000000818 -0.000000808 42 1 -0.000001513 0.000000915 0.000000307 43 1 -0.000000268 0.000002256 0.000001457 44 1 0.000001703 0.000000947 0.000001174 45 1 0.000001590 0.000000351 0.000000431 46 1 -0.000002591 0.000000976 0.000000066 47 1 -0.000002415 0.000002426 0.000001009 48 1 -0.000002423 0.000001808 0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003798 RMS 0.000001344 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 0.000000382 RMS 0.000000064 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= 3.68D-11 DEPred=-1.03D-11 R=-3.58D+00 Trust test=-3.58D+00 RLast= 9.82D-05 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 ITU= 1 -1 1 0 Eigenvalues --- 0.00149 0.00230 0.00233 0.00428 0.00492 Eigenvalues --- 0.00793 0.00910 0.01350 0.01373 0.01575 Eigenvalues --- 0.01742 0.01828 0.01944 0.01990 0.02020 Eigenvalues --- 0.02082 0.02091 0.02117 0.02126 0.02137 Eigenvalues --- 0.02146 0.02162 0.02165 0.02182 0.02188 Eigenvalues --- 0.02195 0.02216 0.02227 0.02238 0.02413 Eigenvalues --- 0.02441 0.02465 0.03139 0.04366 0.04771 Eigenvalues --- 0.04845 0.05105 0.05329 0.05497 0.05547 Eigenvalues --- 0.05729 0.05920 0.06627 0.06935 0.07024 Eigenvalues --- 0.07423 0.08215 0.08405 0.09740 0.12466 Eigenvalues --- 0.14708 0.15011 0.15847 0.15931 0.15973 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16029 0.16053 0.16185 0.17321 0.18078 Eigenvalues --- 0.18982 0.20132 0.20523 0.22013 0.22018 Eigenvalues --- 0.22607 0.22877 0.23054 0.23337 0.23524 Eigenvalues --- 0.23884 0.24089 0.24698 0.24826 0.24923 Eigenvalues --- 0.24994 0.25141 0.25420 0.25738 0.26501 Eigenvalues --- 0.27087 0.28093 0.28733 0.29494 0.29886 Eigenvalues --- 0.31946 0.33470 0.34128 0.34358 0.34482 Eigenvalues --- 0.34555 0.34812 0.34939 0.35339 0.35370 Eigenvalues --- 0.35386 0.35413 0.35464 0.35470 0.35551 Eigenvalues --- 0.35707 0.35947 0.36034 0.36215 0.37118 Eigenvalues --- 0.37646 0.38993 0.40644 0.41291 0.41649 Eigenvalues --- 0.42546 0.43252 0.44158 0.44832 0.45151 Eigenvalues --- 0.46081 0.46224 0.46528 0.46725 0.47211 Eigenvalues --- 0.47426 0.48263 0.48651 0.49761 0.49950 Eigenvalues --- 0.51378 0.51883 0.52810 0.54115 0.57740 Eigenvalues --- 0.63172 0.65752 1.25823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.94958642D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.62706 0.20444 0.14047 0.02370 0.00433 Iteration 1 RMS(Cart)= 0.00000795 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 3.31171 0.00000 0.00000 0.00000 0.00000 3.31171 R2 3.26267 0.00000 0.00000 0.00000 0.00000 3.26267 R3 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R4 2.55730 0.00000 0.00000 0.00000 0.00000 2.55730 R5 2.67244 0.00000 0.00000 0.00000 0.00000 2.67244 R6 1.84936 0.00000 0.00000 0.00000 0.00000 1.84936 R7 2.57363 0.00000 0.00000 0.00000 0.00000 2.57363 R8 2.55239 0.00000 0.00000 0.00000 0.00000 2.55239 R9 2.74907 0.00000 0.00000 0.00000 0.00000 2.74907 R10 2.50400 0.00000 0.00000 0.00000 0.00000 2.50400 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50575 0.00000 0.00000 0.00000 0.00000 2.50575 R13 2.46838 0.00000 0.00000 0.00000 0.00000 2.46838 R14 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R15 2.20028 0.00000 0.00000 0.00000 0.00000 2.20028 R16 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95334 0.00000 0.00000 0.00000 0.00000 2.95334 R19 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97900 0.00000 0.00000 0.00000 0.00000 2.97901 R22 2.89494 0.00000 0.00000 0.00000 0.00000 2.89494 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R26 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59505 0.00000 0.00000 0.00000 0.00000 2.59505 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78482 0.00000 0.00000 0.00000 0.00000 2.78482 R32 2.70573 0.00000 0.00000 0.00000 0.00000 2.70573 R33 2.65865 0.00000 0.00000 0.00000 0.00000 2.65865 R34 2.65732 0.00000 0.00000 0.00000 0.00000 2.65732 R35 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R36 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R37 2.65767 0.00000 0.00000 0.00000 0.00000 2.65768 R38 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R39 2.65556 0.00000 0.00000 0.00000 0.00000 2.65556 R40 2.62467 0.00000 0.00000 0.00000 0.00000 2.62467 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 2.64484 0.00000 0.00000 0.00000 0.00000 2.64484 R44 2.64445 0.00000 0.00000 0.00000 0.00000 2.64445 R45 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62431 0.00000 0.00000 0.00000 0.00000 2.62431 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 2.62308 0.00000 0.00000 0.00000 0.00000 2.62308 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55935 0.00000 0.00000 0.00000 0.00000 1.55935 A2 1.86037 0.00000 0.00000 0.00000 0.00000 1.86037 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11364 0.00000 0.00000 0.00000 0.00000 2.11364 A5 2.25998 0.00000 0.00000 0.00000 0.00000 2.25998 A6 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96489 0.00000 0.00000 0.00000 0.00000 1.96489 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A11 2.15059 0.00000 0.00000 0.00000 0.00000 2.15059 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97781 0.00000 0.00000 0.00000 0.00000 1.97781 A16 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A17 1.85855 0.00000 0.00000 0.00000 0.00000 1.85855 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A20 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A21 1.91627 0.00000 0.00000 0.00000 0.00000 1.91627 A22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.647157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976755 7.983602 6.710724 2 9 0 -1.988890 10.824989 2.785352 3 9 0 2.389463 9.334436 -0.082515 4 8 0 1.104857 8.426923 4.472020 5 7 0 1.120623 11.248796 5.074327 6 7 0 2.167229 10.974841 5.901581 7 7 0 2.657850 12.735701 4.555117 8 7 0 -0.490618 7.369524 6.505791 9 7 0 3.756412 4.159669 12.007027 10 6 0 3.056764 11.891437 5.548935 11 6 0 1.435930 12.297843 4.284144 12 6 0 -0.094697 10.450058 5.110232 13 6 0 -0.041279 9.199882 4.173927 14 6 0 -1.346325 8.340244 4.381247 15 6 0 -1.372152 7.107538 3.453505 16 6 0 -1.471236 7.891248 5.818499 17 6 0 -2.190110 7.271930 8.072933 18 6 0 -0.870232 7.017473 7.791914 19 6 0 2.973252 4.645155 11.295238 20 6 0 0.117625 6.413977 8.703844 21 6 0 -0.128715 6.319409 10.085776 22 6 0 0.800249 5.738710 10.937603 23 6 0 2.009926 5.241964 10.420076 24 6 0 2.271131 5.336780 9.042565 25 6 0 1.332378 5.916907 8.199192 26 6 0 0.081499 9.646287 2.713625 27 6 0 1.194945 9.281230 1.948239 28 6 0 1.299567 9.704268 0.629292 29 6 0 0.332044 10.489068 0.015662 30 6 0 -0.783332 10.860820 0.765553 31 6 0 -0.885354 10.437895 2.083688 32 1 0 4.023366 11.957137 6.029849 33 1 0 0.756436 12.705462 3.549544 34 1 0 0.927329 7.981414 5.325098 35 1 0 -2.204162 8.974284 4.145733 36 1 0 -2.740638 7.068108 8.979212 37 1 0 -1.046720 6.716169 10.504986 38 1 0 0.599758 5.674224 12.001210 39 1 0 3.202947 4.954067 8.641077 40 1 0 1.532591 5.981418 7.136512 41 1 0 1.971237 8.669029 2.387158 42 1 0 0.449501 10.798544 -1.016306 43 1 0 -1.572178 11.471920 0.342137 44 1 0 -0.935334 11.089782 4.840157 45 1 0 -0.221871 10.126538 6.143435 46 1 0 -0.493545 6.482236 3.626595 47 1 0 -2.267865 6.510705 3.643512 48 1 0 -1.382262 7.413369 2.404936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945494 0.000000 3 F 8.761801 5.442094 0.000000 4 O 4.676312 4.262258 4.818463 0.000000 5 N 5.488880 3.884340 5.645153 2.885479 0.000000 6 N 6.005231 5.196794 6.208842 3.108723 1.361904 7 N 7.679704 5.326827 5.757453 4.580858 2.200802 8 N 2.569040 5.294028 7.453961 2.792823 4.437786 9 N 9.381302 12.746540 13.221339 9.056298 10.259894 10 C 7.281777 5.850926 6.220673 4.119774 2.094488 11 C 6.631196 4.018092 5.362715 3.889592 1.350669 12 C 4.117188 3.022187 5.863471 2.437072 1.454743 13 C 4.065920 2.891765 4.903459 1.414197 2.521664 14 C 2.865652 3.022206 5.905057 2.454393 3.876322 15 C 3.735199 3.827041 5.622479 2.985586 5.098138 16 C 1.752479 4.251445 7.197899 2.955708 4.306351 17 C 1.726529 6.373636 9.577983 5.015714 5.980640 18 C 2.557306 6.388603 8.831793 4.112083 5.408593 19 C 8.219829 11.628902 12.320042 8.021781 9.259592 20 C 4.001430 7.676132 9.533648 4.789042 6.128204 21 C 4.719306 8.778195 10.900723 6.121893 7.139631 22 C 6.096869 10.005436 11.700336 7.008783 8.052434 23 C 6.792853 10.268871 11.278156 6.807531 8.090113 24 C 6.323247 9.349916 9.963049 5.639066 7.212664 25 C 5.005536 8.026815 9.021287 4.499307 6.183742 26 C 5.300400 2.383484 3.639004 2.371932 3.036566 27 C 6.462831 3.636036 2.356622 2.665976 3.694492 28 C 7.630952 4.088833 1.353263 4.054143 4.709132 29 C 7.877142 3.629154 2.361311 4.970795 5.175822 30 C 6.959494 2.352497 3.621560 4.819441 4.726638 31 C 5.639767 1.363805 4.078540 3.702577 3.691264 32 H 8.078012 6.925009 6.849029 4.838071 3.136986 33 H 6.798951 3.414233 5.217513 4.390700 2.139970 34 H 4.142685 4.800059 5.762880 0.978641 3.282687 35 H 2.856139 2.306966 6.253734 3.369818 4.133992 36 H 2.457624 7.283075 10.656879 6.078568 6.901856 37 H 4.441604 8.795615 11.434940 6.629679 7.398253 38 H 6.790723 10.870305 12.752122 8.032508 8.906675 39 H 7.147942 9.783273 9.795431 5.817538 7.528705 40 H 4.952196 7.402271 8.005705 3.641836 5.671649 41 H 6.606486 4.526514 2.591711 2.270656 3.820945 42 H 8.908991 4.516531 2.603657 6.014632 6.144017 43 H 7.395951 2.561536 4.521479 5.787439 5.449274 44 H 4.161103 2.324290 6.194208 3.374718 2.075351 45 H 3.536012 3.858357 6.797717 2.728100 2.050548 46 H 4.234653 4.669396 5.495842 2.655455 5.236561 47 H 3.475592 4.407643 6.599049 3.966557 5.998216 48 H 4.626811 3.485953 4.909564 3.389084 5.300998 6 7 8 9 10 6 N 0.000000 7 N 2.270308 0.000000 8 N 4.519683 6.520263 0.000000 9 N 9.287010 11.414295 7.655326 0.000000 10 C 1.325058 1.363668 5.826421 10.098351 0.000000 11 C 2.213873 1.325985 5.738957 11.456764 2.095702 12 C 2.453149 3.620612 3.405001 10.097812 3.493099 13 C 3.318550 4.464596 2.998285 10.059009 4.328161 14 C 4.647319 5.948419 2.487614 10.083038 5.775955 15 C 5.785873 7.009328 3.187819 10.399751 6.847759 16 C 4.770102 6.489546 1.306208 8.919129 6.047888 17 C 6.116594 8.107437 2.313812 7.779742 7.432368 18 C 5.334819 7.458039 1.386419 6.880411 6.648892 19 C 8.355007 10.534972 6.508408 1.164336 9.248544 20 C 5.731931 7.976771 2.472745 5.406818 6.970979 21 C 6.667226 8.917507 3.748334 4.842509 7.859879 22 C 7.392376 9.651149 4.895595 3.517944 8.484435 23 C 7.301193 9.538010 5.108899 2.596149 8.308993 24 C 6.454790 8.662031 4.265504 3.518478 7.469016 25 C 5.617712 7.844240 2.881148 4.843907 6.759613 26 C 4.034648 4.424156 4.459988 11.400670 4.683149 27 C 4.409372 4.568290 5.221784 11.574572 4.821262 28 C 5.492196 5.142628 6.571837 12.893080 5.663421 29 C 6.184490 5.573454 7.247765 13.985007 6.325176 30 C 5.924322 5.451395 6.724966 13.852272 6.220068 31 C 4.917609 4.893073 5.396825 12.626748 5.446192 32 H 2.103949 2.155373 6.453585 9.828450 1.081626 33 H 3.243064 2.151154 6.226297 12.391910 3.154633 34 H 3.290940 5.117696 1.943970 8.201074 4.457899 35 H 5.118035 6.160764 3.328868 10.977654 6.177062 36 H 6.987241 8.990990 3.357268 7.735524 8.284996 37 H 7.046779 9.239023 4.090193 5.644634 8.257385 38 H 8.231585 10.466351 5.853425 3.501196 9.290988 39 H 6.695317 8.806022 4.902683 3.502429 7.596697 40 H 5.182865 7.317796 2.533382 5.655622 6.306490 41 H 4.207891 4.659324 4.971176 10.773257 4.643179 42 H 7.130135 6.298424 8.320093 14.987245 7.148051 43 H 6.718457 6.102415 7.482651 14.762538 6.979530 44 H 3.281117 3.962482 4.100296 11.018301 4.133021 45 H 2.546745 4.198009 2.793681 9.263475 3.770642 46 H 5.695505 7.063941 3.012816 9.679261 6.749781 47 H 6.685615 7.990261 3.476898 10.572023 7.806061 48 H 6.124499 7.019473 4.196899 11.366295 7.045762 11 12 13 14 15 11 C 0.000000 12 C 2.537627 0.000000 13 C 3.433897 1.562838 0.000000 14 C 4.838694 2.559162 1.576422 0.000000 15 C 5.959408 3.943232 2.582273 1.543028 0.000000 16 C 5.497630 2.990654 2.542030 1.510925 2.493434 17 C 7.263806 4.823779 4.851466 3.934694 4.694165 18 C 6.745749 4.424422 4.305799 3.689043 4.368275 19 C 10.492018 9.020172 8.974743 8.950738 9.297238 20 C 7.476066 5.408242 5.320402 4.953636 5.501502 21 C 8.476362 6.466796 6.576833 6.173168 6.793696 22 C 9.364552 7.546918 7.644292 7.373030 7.912315 23 C 9.368274 7.729691 7.673782 7.571738 7.965671 24 C 8.473283 6.870662 6.631322 6.620776 6.902657 25 C 7.486966 5.668128 5.372860 5.255922 5.590494 26 C 3.366268 2.533934 1.531937 2.554485 3.017577 27 C 3.822889 3.609368 2.547264 3.641845 3.685207 28 C 4.483655 4.751737 3.823180 4.789412 4.675176 29 C 4.765518 5.112561 4.369500 5.147105 5.114469 30 C 4.401208 4.418052 3.863466 4.443366 4.653915 31 C 3.699968 3.128139 2.571816 3.145061 3.633821 32 H 3.139808 4.480561 5.250547 6.680822 7.698557 33 H 1.080510 2.871763 3.649012 4.916143 5.989730 34 H 4.469207 2.680468 1.935991 2.487794 3.090976 35 H 4.931072 2.749184 2.174800 1.092409 2.157814 36 H 8.175421 5.779930 5.909464 4.970284 5.692780 37 H 8.718802 6.629603 6.874740 6.342520 7.069827 38 H 10.204147 8.412873 8.608575 8.304140 8.888536 39 H 8.719877 7.317598 6.964724 7.092830 7.244299 40 H 6.931275 5.169393 4.648924 4.630735 4.823922 41 H 4.129576 3.854255 2.743095 3.884676 3.841042 42 H 5.596044 6.160525 5.452990 6.196919 6.076278 43 H 5.026954 5.095280 4.710459 5.115937 5.363624 44 H 2.718722 1.090347 2.194292 2.817707 4.239326 45 H 3.304517 1.090113 2.184095 2.749646 4.203955 46 H 6.162510 4.254865 2.808864 2.179203 1.092205 47 H 6.900686 4.732064 3.531388 2.177315 1.092984 48 H 5.944048 4.265903 2.849419 2.183161 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.445978 0.000000 18 C 2.240325 1.373243 0.000000 19 C 7.764359 6.628990 5.716077 0.000000 20 C 3.609990 2.541609 1.473665 4.242482 0.000000 21 C 4.741592 3.034499 2.509770 3.726678 1.406898 22 C 5.999858 4.415807 3.784323 2.458802 2.431386 23 C 6.349150 5.222082 4.284271 1.431812 2.810670 24 C 5.561045 4.958594 3.775847 2.458832 2.431598 25 C 4.174443 3.776234 2.495719 3.727643 1.406192 26 C 3.889908 6.286490 5.797023 10.344933 6.806751 27 C 4.900967 7.280642 6.598340 10.584042 7.417544 28 C 6.155668 8.573325 7.951732 11.923013 8.798943 29 C 6.608585 9.034979 8.600438 12.975212 9.598794 30 C 5.901172 8.261777 8.009283 12.791430 9.143446 31 C 4.558232 6.899041 6.654574 11.545446 7.811809 32 H 6.838623 8.045659 7.173036 9.071501 7.289148 33 H 5.769517 7.659402 7.279901 11.396429 8.158289 34 H 2.450447 4.215731 3.200873 7.138557 3.811615 35 H 2.123274 4.280316 4.347771 9.831703 5.720336 36 H 3.504147 1.079799 2.216000 6.624441 2.945061 37 H 4.850174 2.744284 2.735451 4.590618 2.165902 38 H 6.886954 5.076159 4.656540 2.681577 3.413548 39 H 6.200159 5.897486 4.644299 2.681931 3.413867 40 H 3.795733 4.049791 2.697503 4.599576 2.155404 41 H 4.922364 7.183086 6.325581 9.825960 6.958568 42 H 7.671776 10.100436 9.675895 13.993128 10.668453 43 H 6.543847 8.819691 8.708272 13.683423 9.917478 44 H 3.387471 5.157644 5.029990 9.923625 6.156294 45 H 2.581282 3.968087 3.578287 8.172848 4.522617 46 H 2.783098 4.824092 4.216427 8.614037 5.114357 47 H 2.696495 4.495028 4.406749 9.460364 5.595256 48 H 3.447998 5.727024 5.425720 10.279639 6.551694 21 22 23 24 25 21 C 0.000000 22 C 1.387731 0.000000 23 C 2.417939 1.406381 0.000000 24 C 2.795194 2.432326 1.405260 0.000000 25 C 2.419917 2.795319 2.418045 1.388914 0.000000 26 C 8.090792 9.133432 9.083296 7.963781 6.750142 27 C 8.760364 9.670258 9.420822 8.188182 7.100139 28 C 10.145065 11.056050 10.783145 9.529011 8.464548 29 C 10.908966 11.919476 11.772816 10.573131 9.427379 30 C 10.388431 11.498450 11.514497 10.409308 9.174829 31 C 9.031492 10.164419 10.240884 9.187532 7.921935 32 H 8.091619 8.552389 8.271734 7.481705 6.959299 33 H 9.180822 10.154849 10.221509 9.314776 8.248358 34 H 5.151849 6.045335 5.885185 4.755991 3.561835 35 H 6.829345 8.100921 8.429479 7.565622 6.187503 36 H 2.933799 4.259164 5.289494 5.302767 4.303853 37 H 1.084383 2.133982 3.394639 3.879371 3.408168 38 H 2.148447 1.084258 2.162269 3.414812 3.879558 39 H 3.879599 3.415062 2.161254 1.084409 2.149733 40 H 3.401814 3.878598 3.399475 2.143370 1.083299 41 H 8.318608 9.114170 8.733501 7.449045 6.462357 42 H 11.985542 12.985411 12.810205 11.590086 10.465909 43 H 11.116225 12.278518 12.377749 11.318498 10.051265 44 H 7.136078 8.296087 8.602733 7.812725 6.571474 45 H 5.481328 6.578891 6.865103 6.128767 4.935870 46 H 6.471525 7.461741 7.345544 6.187748 4.956030 47 H 6.790827 7.950665 8.113632 7.150549 5.836829 48 H 7.858971 8.965168 8.970195 7.856056 6.571306 26 27 28 29 30 26 C 0.000000 27 C 1.399587 0.000000 28 C 2.414849 1.389074 0.000000 29 C 2.837614 2.436868 1.388724 0.000000 30 C 2.453163 2.794178 2.386346 1.394488 0.000000 31 C 1.399382 2.384086 2.725318 2.400293 1.388076 32 H 5.645856 5.640921 6.454496 7.207741 7.212425 33 H 3.242353 3.805500 4.222562 4.192950 3.677526 34 H 3.210455 3.628267 5.015714 5.901932 5.657455 35 H 2.779706 4.059202 5.017404 5.077833 4.123517 36 H 7.339553 8.355914 9.643327 10.074203 9.256344 37 H 8.400225 9.209914 10.581263 11.232171 10.587921 38 H 10.114599 10.697054 12.085177 12.919278 12.452057 39 H 8.178940 8.218911 9.506628 10.643125 10.620924 40 H 5.924429 6.157998 7.500522 8.512739 8.352316 41 H 2.152376 1.081697 2.147778 3.409323 3.875719 42 H 3.921162 3.412691 2.151289 1.083758 2.167666 43 H 3.419289 3.877584 3.384372 2.167636 1.083976 44 H 2.764012 4.021460 4.964455 5.024226 4.083862 45 H 3.476532 4.507947 5.735753 6.163429 5.456742 46 H 3.342964 3.674540 4.751901 5.456659 5.238467 47 H 4.026919 4.747716 5.657821 5.978979 5.423098 48 H 2.687714 3.215504 3.948840 4.255278 3.864093 31 32 33 34 35 31 C 0.000000 32 H 6.478874 0.000000 33 H 3.160073 4.169501 0.000000 34 H 4.452736 5.088073 5.049596 0.000000 35 H 2.851919 7.157472 4.800237 3.490405 0.000000 36 H 7.895935 8.851728 8.572665 5.257438 5.223393 37 H 9.208449 8.555721 9.354206 5.685855 6.846813 38 H 11.102043 9.319508 10.995159 7.071131 8.969999 39 H 9.475544 7.518948 9.591311 5.033784 8.099820 40 H 7.158050 6.567943 7.660387 2.765420 5.644938 41 H 3.373588 5.319031 4.372605 3.192813 4.540894 42 H 3.394388 7.985184 4.957573 6.955426 6.084119 43 H 2.138676 7.993473 4.151087 6.577315 4.594011 44 H 2.832944 5.172657 2.671739 3.656040 2.562710 45 H 4.125373 4.624503 3.786318 2.567468 3.041050 46 H 4.263956 7.493508 6.347986 2.674198 3.066923 47 H 4.446033 8.656663 6.894218 3.898716 2.515055 48 H 3.081863 7.937672 5.821546 3.766196 2.478376 36 37 38 39 40 36 H 0.000000 37 H 2.306774 0.000000 38 H 4.715255 2.456670 0.000000 39 H 6.317413 4.963752 4.311115 0.000000 40 H 4.778800 4.305731 4.962845 2.471691 0.000000 41 H 8.259533 8.878111 10.162668 7.377640 5.474672 42 H 11.135687 12.314408 13.990603 11.619141 9.531329 43 H 9.765138 11.232843 13.200931 11.582601 9.270854 44 H 6.046880 7.157596 9.108538 8.319817 6.120399 45 H 4.872352 5.597689 7.403492 6.687455 4.609377 46 H 5.834653 6.904563 8.484243 6.414389 4.083573 47 H 5.385527 6.972319 8.875477 7.571564 5.188899 48 H 6.722015 8.136921 9.951960 8.121685 5.738873 41 42 43 44 45 41 H 0.000000 42 H 4.293493 0.000000 43 H 4.959244 2.527052 0.000000 44 H 4.508370 6.025010 4.558923 0.000000 45 H 4.587339 7.222481 6.106426 1.770707 0.000000 46 H 3.520429 6.409086 6.070261 4.785122 4.437255 47 H 4.920038 6.890830 5.999726 4.916863 4.848707 48 H 3.580915 5.149724 4.556649 4.432387 4.762790 46 47 48 46 H 0.000000 47 H 1.774629 0.000000 48 H 1.774620 1.770075 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268543 0.0712023 0.0648103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9974075266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.000011 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3704. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 2389 2280. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3704. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 2224 1166. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445360 A.U. after 2 cycles NFock= 2 Conv=0.85D-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 0.000000202 0.000002350 0.000001710 2 9 0.000000416 0.000002227 0.000001549 3 9 -0.000002151 -0.000000736 -0.000000940 4 8 -0.000000555 -0.000000466 -0.000000343 5 7 0.000001812 -0.000000322 -0.000000149 6 7 0.000002332 -0.000001603 -0.000000336 7 7 0.000002527 -0.000001655 -0.000000666 8 7 -0.000000297 0.000000553 0.000000091 9 7 -0.000000127 -0.000003645 -0.000002506 10 6 0.000002687 -0.000002185 -0.000000787 11 6 0.000002469 -0.000000582 -0.000000039 12 6 0.000001267 0.000000340 0.000000512 13 6 -0.000000134 0.000000453 0.000000285 14 6 -0.000000736 0.000001474 0.000000738 15 6 -0.000002113 0.000001616 0.000000634 16 6 -0.000000244 0.000001296 0.000000871 17 6 0.000000232 0.000001585 0.000001092 18 6 -0.000000118 0.000000590 0.000000323 19 6 0.000000156 -0.000003087 -0.000001784 20 6 0.000000073 -0.000000389 -0.000000162 21 6 0.000000574 -0.000000338 -0.000000026 22 6 0.000000571 -0.000001191 -0.000000630 23 6 -0.000000062 -0.000002064 -0.000001383 24 6 -0.000000631 -0.000002081 -0.000001589 25 6 -0.000000566 -0.000001220 -0.000001028 26 6 -0.000000677 0.000000745 0.000000278 27 6 -0.000001233 -0.000000120 -0.000000235 28 6 -0.000001525 0.000000043 -0.000000392 29 6 -0.000001369 0.000000914 0.000000359 30 6 -0.000000592 0.000001584 0.000001026 31 6 -0.000000085 0.000001451 0.000000803 32 1 0.000002958 -0.000002962 -0.000001323 33 1 0.000002339 -0.000000074 0.000000554 34 1 -0.000000468 -0.000000422 -0.000000412 35 1 -0.000000302 0.000002143 0.000001395 36 1 0.000000699 0.000001834 0.000001303 37 1 0.000001204 0.000000278 0.000000401 38 1 0.000001131 -0.000001224 -0.000000573 39 1 -0.000001138 -0.000002755 -0.000002030 40 1 -0.000001142 -0.000001213 -0.000000987 41 1 -0.000001423 -0.000000812 -0.000000798 42 1 -0.000001516 0.000000923 0.000000302 43 1 -0.000000288 0.000002269 0.000001447 44 1 0.000001695 0.000001072 0.000001075 45 1 0.000001582 0.000000319 0.000000542 46 1 -0.000002544 0.000000948 0.000000089 47 1 -0.000002472 0.000002329 0.000001005 48 1 -0.000002420 0.000001808 0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001344 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 0.000000253 RMS 0.000000046 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= 1.23D-10 DEPred=-2.65D-12 R=-4.64D+01 Trust test=-4.64D+01 RLast= 2.85D-05 DXMaxT set to 5.30D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00123 0.00155 0.00232 0.00400 0.00528 Eigenvalues --- 0.00798 0.00920 0.01258 0.01464 0.01601 Eigenvalues --- 0.01741 0.01831 0.01997 0.02020 0.02026 Eigenvalues --- 0.02079 0.02092 0.02118 0.02125 0.02143 Eigenvalues --- 0.02151 0.02162 0.02172 0.02188 0.02194 Eigenvalues --- 0.02216 0.02227 0.02237 0.02267 0.02362 Eigenvalues --- 0.02432 0.02570 0.03125 0.04290 0.04468 Eigenvalues --- 0.05046 0.05063 0.05261 0.05521 0.05587 Eigenvalues --- 0.05776 0.05999 0.06629 0.06715 0.06980 Eigenvalues --- 0.07517 0.08212 0.08400 0.09739 0.12456 Eigenvalues --- 0.14849 0.14945 0.15761 0.15930 0.15958 Eigenvalues --- 0.15983 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16036 0.16063 0.16166 0.16980 0.17825 Eigenvalues --- 0.18692 0.19010 0.20574 0.21833 0.21984 Eigenvalues --- 0.22355 0.22798 0.23018 0.23149 0.23631 Eigenvalues --- 0.23941 0.24211 0.24481 0.24851 0.24977 Eigenvalues --- 0.24999 0.25178 0.25500 0.25690 0.26475 Eigenvalues --- 0.26523 0.27755 0.28270 0.29376 0.29952 Eigenvalues --- 0.32380 0.33216 0.33986 0.34227 0.34436 Eigenvalues --- 0.34551 0.34716 0.34946 0.35149 0.35350 Eigenvalues --- 0.35383 0.35414 0.35431 0.35476 0.35521 Eigenvalues --- 0.35721 0.35973 0.36060 0.36146 0.37055 Eigenvalues --- 0.38507 0.39593 0.41057 0.41343 0.41621 Eigenvalues --- 0.42774 0.43403 0.43748 0.44893 0.45547 Eigenvalues --- 0.45894 0.46187 0.46353 0.46943 0.47112 Eigenvalues --- 0.47472 0.48186 0.49034 0.49830 0.50307 Eigenvalues --- 0.51700 0.52227 0.54121 0.57424 0.60448 Eigenvalues --- 0.63067 0.70623 1.26268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.43339568D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.72299 0.52327 -0.46841 0.17608 0.04607 Iteration 1 RMS(Cart)= 0.00001437 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 3.31171 0.00000 0.00000 0.00000 0.00000 3.31171 R2 3.26267 0.00000 0.00000 0.00000 0.00000 3.26267 R3 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R4 2.55730 0.00000 0.00000 0.00000 0.00000 2.55730 R5 2.67244 0.00000 0.00000 0.00000 0.00000 2.67244 R6 1.84936 0.00000 0.00000 0.00000 0.00000 1.84936 R7 2.57363 0.00000 0.00000 0.00000 0.00000 2.57363 R8 2.55239 0.00000 0.00000 0.00000 0.00000 2.55239 R9 2.74907 0.00000 0.00000 0.00000 0.00000 2.74907 R10 2.50400 0.00000 0.00000 0.00000 0.00000 2.50400 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50575 0.00000 0.00000 0.00000 0.00000 2.50575 R13 2.46838 0.00000 0.00000 0.00000 0.00000 2.46837 R14 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R15 2.20028 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.526389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976756 7.983597 6.710722 2 9 0 -1.988889 10.824989 2.785353 3 9 0 2.389469 9.334442 -0.082511 4 8 0 1.104860 8.426925 4.472023 5 7 0 1.120618 11.248800 5.074327 6 7 0 2.167231 10.974845 5.901573 7 7 0 2.657835 12.735713 4.555113 8 7 0 -0.490618 7.369521 6.505790 9 7 0 3.756407 4.159661 12.007026 10 6 0 3.056760 11.891446 5.548925 11 6 0 1.435916 12.297851 4.284145 12 6 0 -0.094698 10.450057 5.110236 13 6 0 -0.041277 9.199882 4.173929 14 6 0 -1.346323 8.340242 4.381246 15 6 0 -1.372145 7.107536 3.453504 16 6 0 -1.471236 7.891245 5.818497 17 6 0 -2.190111 7.271926 8.072932 18 6 0 -0.870233 7.017472 7.791913 19 6 0 2.973248 4.645149 11.295237 20 6 0 0.117625 6.413975 8.703844 21 6 0 -0.128705 6.319432 10.085779 22 6 0 0.800259 5.738731 10.937606 23 6 0 2.009923 5.241960 10.420076 24 6 0 2.271118 5.336753 9.042561 25 6 0 1.332366 5.916882 8.199188 26 6 0 0.081502 9.646288 2.713627 27 6 0 1.194949 9.281232 1.948242 28 6 0 1.299571 9.704272 0.629296 29 6 0 0.332047 10.489071 0.015665 30 6 0 -0.783329 10.860821 0.765555 31 6 0 -0.885352 10.437895 2.083690 32 1 0 4.023365 11.957148 6.029833 33 1 0 0.756416 12.705471 3.549553 34 1 0 0.927332 7.981413 5.325100 35 1 0 -2.204160 8.974279 4.145730 36 1 0 -2.740638 7.068102 8.979210 37 1 0 -1.046700 6.716212 10.504991 38 1 0 0.599776 5.674264 12.001216 39 1 0 3.202926 4.954021 8.641071 40 1 0 1.532572 5.981375 7.136505 41 1 0 1.971241 8.669033 2.387161 42 1 0 0.449506 10.798548 -1.016303 43 1 0 -1.572176 11.471921 0.342140 44 1 0 -0.935339 11.089776 4.840164 45 1 0 -0.221867 10.126534 6.143438 46 1 0 -0.493538 6.482235 3.626596 47 1 0 -2.267858 6.510702 3.643508 48 1 0 -1.382252 7.413367 2.404935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945494 0.000000 3 F 8.761802 5.442094 0.000000 4 O 4.676313 4.262258 4.818463 0.000000 5 N 5.488881 3.884335 5.645152 2.885481 0.000000 6 N 6.005238 5.196789 6.208831 3.108720 1.361905 7 N 7.679705 5.326815 5.757450 4.580861 2.200802 8 N 2.569040 5.294027 7.453961 2.792824 4.437790 9 N 9.381301 12.746539 13.221338 9.056297 10.259902 10 C 7.281783 5.850917 6.220661 4.119774 2.094488 11 C 6.631193 4.018082 5.362718 3.889597 1.350669 12 C 4.117188 3.022186 5.863472 2.437072 1.454743 13 C 4.065920 2.891765 4.903459 1.414197 2.521663 14 C 2.865653 3.022206 5.905057 2.454394 3.876323 15 C 3.735202 3.827042 5.622478 2.985586 5.098138 16 C 1.752480 4.251445 7.197900 2.955709 4.306353 17 C 1.726528 6.373636 9.577983 5.015715 5.980642 18 C 2.557306 6.388601 8.831793 4.112082 5.408596 19 C 8.219827 11.628902 12.320042 8.021780 9.259599 20 C 4.001430 7.676130 9.533648 4.789040 6.128207 21 C 4.719306 8.778186 10.900717 6.121885 7.139617 22 C 6.096869 10.005428 11.700330 7.008776 8.052424 23 C 6.792852 10.268870 11.278156 6.807530 8.090119 24 C 6.323246 9.349922 9.963055 5.639072 7.212685 25 C 5.005535 8.026821 9.021293 4.499315 6.183765 26 C 5.300401 2.383484 3.639004 2.371933 3.036563 27 C 6.462832 3.636036 2.356622 2.665976 3.694490 28 C 7.630953 4.088833 1.353263 4.054144 4.709130 29 C 7.877142 3.629153 2.361311 4.970796 5.175818 30 C 6.959494 2.352497 3.621560 4.819441 4.726633 31 C 5.639767 1.363805 4.078540 3.702577 3.691259 32 H 8.078020 6.925000 6.849012 4.838070 3.136986 33 H 6.798945 3.414222 5.217527 4.390708 2.139970 34 H 4.142687 4.800060 5.762881 0.978641 3.282692 35 H 2.856140 2.306966 6.253733 3.369819 4.133992 36 H 2.457625 7.283076 10.656880 6.078569 6.901859 37 H 4.441605 8.795600 11.434928 6.629664 7.398225 38 H 6.790724 10.870294 12.752113 8.032497 8.906656 39 H 7.147940 9.783283 9.795442 5.817551 7.528739 40 H 4.952193 7.402283 8.005719 3.641856 5.671689 41 H 6.606487 4.526514 2.591711 2.270656 3.820945 42 H 8.908992 4.516531 2.603657 6.014633 6.144013 43 H 7.395951 2.561535 4.521479 5.787440 5.449268 44 H 4.161096 2.324291 6.194214 3.374717 2.075351 45 H 3.536015 3.858360 6.797715 2.728096 2.050548 46 H 4.234654 4.669397 5.495843 2.655455 5.236561 47 H 3.475595 4.407644 6.599047 3.966557 5.998216 48 H 4.626814 3.485956 4.909562 3.389082 5.300997 6 7 8 9 10 6 N 0.000000 7 N 2.270309 0.000000 8 N 4.519691 6.520270 0.000000 9 N 9.287022 11.414313 7.655326 0.000000 10 C 1.325058 1.363668 5.826430 10.098370 0.000000 11 C 2.213874 1.325984 5.738961 11.456775 2.095702 12 C 2.453149 3.620612 3.405000 10.097812 3.493099 13 C 3.318547 4.464595 2.998284 10.059008 4.328159 14 C 4.647321 5.948418 2.487613 10.083037 5.775956 15 C 5.785872 7.009327 3.187817 10.399748 6.847758 16 C 4.770109 6.489549 1.306208 8.919129 6.047894 17 C 6.116603 8.107441 2.313813 7.779741 7.432376 18 C 5.334827 7.458044 1.386419 6.880411 6.648902 19 C 8.355019 10.534989 6.508408 1.164336 9.248562 20 C 5.731941 7.976779 2.472745 5.406818 6.970991 21 C 6.667217 8.917497 3.748332 4.842509 7.859871 22 C 7.392370 9.651143 4.895593 3.517945 8.484432 23 C 7.301204 9.538025 5.108899 2.596149 8.309009 24 C 6.454819 8.662064 4.265505 3.518477 7.469051 25 C 5.617742 7.844273 2.881151 4.843906 6.759648 26 C 4.034641 4.424151 4.459988 11.400669 4.683141 27 C 4.409363 4.568288 5.221783 11.574571 4.821252 28 C 5.492185 5.142622 6.571836 12.893079 5.663409 29 C 6.184479 5.573444 7.247765 13.985006 6.325162 30 C 5.924313 5.451383 6.724965 13.852271 6.220056 31 C 4.917602 4.893064 5.396824 12.626747 5.446183 32 H 2.103949 2.155373 6.453596 9.828474 1.081626 33 H 3.243064 2.151154 6.226299 12.391919 3.154633 34 H 3.290943 5.117704 1.943971 8.201072 4.457905 35 H 5.118037 6.160761 3.328867 10.977653 6.177062 36 H 6.987251 8.990994 3.357268 7.735521 8.285007 37 H 7.046756 9.238994 4.090189 5.644635 8.257361 38 H 8.231569 10.466333 5.853423 3.501197 9.290974 39 H 6.695360 8.806072 4.902686 3.502428 7.596749 40 H 5.182914 7.317847 2.533387 5.655622 6.306544 41 H 4.207882 4.659325 4.971176 10.773256 4.643172 42 H 7.130124 6.298413 8.320093 14.987245 7.148036 43 H 6.718448 6.102402 7.482649 14.762537 6.979517 44 H 3.281118 3.962482 4.100291 11.018298 4.133022 45 H 2.546747 4.198009 2.793680 9.263471 3.770644 46 H 5.695503 7.063943 3.012813 9.679255 6.749780 47 H 6.685615 7.990260 3.476897 10.572020 7.806060 48 H 6.124495 7.019469 4.196897 11.366291 7.045757 11 12 13 14 15 11 C 0.000000 12 C 2.537626 0.000000 13 C 3.433898 1.562838 0.000000 14 C 4.838693 2.559162 1.576422 0.000000 15 C 5.959408 3.943232 2.582273 1.543028 0.000000 16 C 5.497630 2.990654 2.542031 1.510925 2.493434 17 C 7.263806 4.823778 4.851466 3.934694 4.694167 18 C 6.745751 4.424420 4.305798 3.689043 4.368275 19 C 10.492028 9.020172 8.974742 8.950737 9.297235 20 C 7.476069 5.408240 5.320400 4.953635 5.501501 21 C 8.476349 6.466781 6.576824 6.173165 6.793698 22 C 9.364542 7.546906 7.644284 7.373028 7.912317 23 C 9.368282 7.729690 7.673781 7.571737 7.965669 24 C 8.473309 6.870673 6.631328 6.620776 6.902651 25 C 7.486992 5.668140 5.372867 5.255924 5.590488 26 C 3.366266 2.533934 1.531938 2.554485 3.017577 27 C 3.822891 3.609369 2.547264 3.641844 3.685206 28 C 4.483656 4.751737 3.823180 4.789411 4.675175 29 C 4.765515 5.112561 4.369500 5.147105 5.114468 30 C 4.401202 4.418053 3.863466 4.443366 4.653915 31 C 3.699962 3.128140 2.571816 3.145061 3.633821 32 H 3.139808 4.480561 5.250544 6.680823 7.698555 33 H 1.080510 2.871763 3.649015 4.916142 5.989731 34 H 4.469214 2.680469 1.935992 2.487795 3.090975 35 H 4.931068 2.749185 2.174800 1.092408 2.157813 36 H 8.175421 5.779929 5.909465 4.970285 5.692781 37 H 8.718772 6.629577 6.874725 6.342515 7.069832 38 H 10.204127 8.412854 8.608563 8.304137 8.888539 39 H 8.719917 7.317618 6.964736 7.092832 7.244291 40 H 6.931317 5.169419 4.648940 4.630739 4.823911 41 H 4.129581 3.854255 2.743094 3.884676 3.841041 42 H 5.596040 6.160526 5.452990 6.196918 6.076278 43 H 5.026946 5.095281 4.710458 5.115936 5.363623 44 H 2.718722 1.090347 2.194292 2.817704 4.239324 45 H 3.304516 1.090113 2.184094 2.749648 4.203955 46 H 6.162511 4.254864 2.808864 2.179203 1.092205 47 H 6.900685 4.732064 3.531388 2.177315 1.092984 48 H 5.944046 4.265903 2.849419 2.183161 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.445978 0.000000 18 C 2.240325 1.373243 0.000000 19 C 7.764358 6.628988 5.716077 0.000000 20 C 3.609990 2.541608 1.473665 4.242482 0.000000 21 C 4.741591 3.034501 2.509770 3.726678 1.406898 22 C 5.999857 4.415808 3.784323 2.458802 2.431386 23 C 6.349150 5.222081 4.284271 1.431813 2.810669 24 C 5.561046 4.958592 3.775847 2.458832 2.431598 25 C 4.174444 3.776232 2.495719 3.727643 1.406192 26 C 3.889908 6.286490 5.797022 10.344932 6.806750 27 C 4.900967 7.280643 6.598339 10.584042 7.417543 28 C 6.155668 8.573325 7.951732 11.923013 8.798942 29 C 6.608584 9.034979 8.600437 12.975211 9.598793 30 C 5.901171 8.261776 8.009282 12.791429 9.143445 31 C 4.558231 6.899041 6.654573 11.545445 7.811807 32 H 6.838631 8.045672 7.173049 9.071525 7.289164 33 H 5.769516 7.659398 7.279900 11.396437 8.158290 34 H 2.450448 4.215732 3.200873 7.138555 3.811613 35 H 2.123273 4.280317 4.347771 9.831703 5.720336 36 H 3.504148 1.079799 2.216000 6.624438 2.945060 37 H 4.850171 2.744288 2.735450 4.590618 2.165902 38 H 6.886952 5.076161 4.656540 2.681577 3.413548 39 H 6.200161 5.897483 4.644299 2.681931 3.413867 40 H 3.795736 4.049787 2.697503 4.599576 2.155404 41 H 4.922364 7.183087 6.325581 9.825959 6.958567 42 H 7.671776 10.100436 9.675894 13.993127 10.668452 43 H 6.543846 8.819690 8.708270 13.683422 9.917476 44 H 3.387466 5.157637 5.029983 9.923621 6.156287 45 H 2.581284 3.968087 3.578284 8.172844 4.522613 46 H 2.783097 4.824093 4.216425 8.614032 5.114355 47 H 2.696495 4.495031 4.406750 9.460362 5.595256 48 H 3.447998 5.727026 5.425720 10.279635 6.551692 21 22 23 24 25 21 C 0.000000 22 C 1.387731 0.000000 23 C 2.417939 1.406381 0.000000 24 C 2.795195 2.432327 1.405260 0.000000 25 C 2.419918 2.795320 2.418045 1.388914 0.000000 26 C 8.090784 9.133425 9.083295 7.963787 6.750149 27 C 8.760356 9.670252 9.420821 8.188188 7.100145 28 C 10.145058 11.056044 10.783144 9.529016 8.464554 29 C 10.908959 11.919469 11.772816 10.573136 9.427385 30 C 10.388423 11.498443 11.514496 10.409313 9.174835 31 C 9.031483 10.164411 10.240883 9.187537 7.921941 32 H 8.091615 8.552390 8.271755 7.481747 6.959339 33 H 9.180806 10.154837 10.221514 9.314798 8.248380 34 H 5.151841 6.045329 5.885183 4.755996 3.561843 35 H 6.829342 8.100919 8.429479 7.565624 6.187505 36 H 2.933802 4.259166 5.289491 5.302762 4.303848 37 H 1.084383 2.133982 3.394639 3.879372 3.408169 38 H 2.148447 1.084258 2.162269 3.414812 3.879558 39 H 3.879600 3.415063 2.161255 1.084409 2.149733 40 H 3.401814 3.878599 3.399475 2.143370 1.083299 41 H 8.318601 9.114164 8.733501 7.449051 6.462364 42 H 11.985534 12.985404 12.810204 11.590091 10.465915 43 H 11.116216 12.278511 12.377747 11.318503 10.051270 44 H 7.136058 8.296070 8.602728 7.812732 6.571481 45 H 5.481310 6.578876 6.865098 6.128776 4.935881 46 H 6.471526 7.461741 7.345540 6.187740 4.956021 47 H 6.790834 7.950670 8.113630 7.150541 5.836820 48 H 7.858972 8.965168 8.970192 7.856049 6.571300 26 27 28 29 30 26 C 0.000000 27 C 1.399587 0.000000 28 C 2.414849 1.389075 0.000000 29 C 2.837614 2.436868 1.388724 0.000000 30 C 2.453163 2.794178 2.386345 1.394488 0.000000 31 C 1.399382 2.384086 2.725317 2.400293 1.388076 32 H 5.645846 5.640909 6.454480 7.207724 7.212410 33 H 3.242357 3.805511 4.222572 4.192956 3.677525 34 H 3.210456 3.628267 5.015714 5.901933 5.657455 35 H 2.779706 4.059201 5.017403 5.077832 4.123516 36 H 7.339554 8.355915 9.643327 10.074203 9.256344 37 H 8.400210 9.209901 10.581250 11.232157 10.587906 38 H 10.114588 10.697044 12.085167 12.919268 12.452045 39 H 8.178951 8.218923 9.506639 10.643136 10.620935 40 H 5.924444 6.158013 7.500535 8.512752 8.352329 41 H 2.152376 1.081697 2.147779 3.409324 3.875719 42 H 3.921162 3.412691 2.151289 1.083758 2.167666 43 H 3.419289 3.877584 3.384372 2.167636 1.083976 44 H 2.764016 4.021464 4.964460 5.024232 4.083867 45 H 3.476532 4.507946 5.735752 6.163429 5.456743 46 H 3.342965 3.674540 4.751902 5.456661 5.238468 47 H 4.026918 4.747715 5.657819 5.978977 5.423096 48 H 2.687713 3.215502 3.948837 4.255277 3.864093 31 32 33 34 35 31 C 0.000000 32 H 6.478864 0.000000 33 H 3.160072 4.169500 0.000000 34 H 4.452737 5.088078 5.049604 0.000000 35 H 2.851918 7.157473 4.800232 3.490406 0.000000 36 H 7.895935 8.851742 8.572660 5.257439 5.223395 37 H 9.208434 8.555700 9.354174 5.685842 6.846808 38 H 11.102032 9.319497 10.995137 7.071121 8.969995 39 H 9.475555 7.519008 9.591347 5.033795 8.099824 40 H 7.158063 6.568001 7.660425 2.765440 5.644942 41 H 3.373588 5.319020 4.372617 3.192813 4.540894 42 H 3.394388 7.985165 4.957579 6.955426 6.084117 43 H 2.138676 7.993458 4.151082 6.577315 4.594009 44 H 2.832948 5.172658 2.671737 3.656040 2.562708 45 H 4.125374 4.624505 3.786317 2.567466 3.041055 46 H 4.263957 7.493506 6.347991 2.674195 3.066923 47 H 4.446032 8.656663 6.894217 3.898716 2.515055 48 H 3.081863 7.937665 5.821547 3.766194 2.478377 36 37 38 39 40 36 H 0.000000 37 H 2.306786 0.000000 38 H 4.715259 2.456670 0.000000 39 H 6.317407 4.963752 4.311115 0.000000 40 H 4.778793 4.305731 4.962846 2.471691 0.000000 41 H 8.259534 8.878099 10.162658 7.377652 5.474688 42 H 11.135687 12.314394 13.990592 11.619152 9.531341 43 H 9.765138 11.232828 13.200919 11.582611 9.270866 44 H 6.046873 7.157564 9.108514 8.319833 6.120419 45 H 4.872353 5.597659 7.403470 6.687471 4.609401 46 H 5.834653 6.904567 8.484245 6.414378 4.083558 47 H 5.385531 6.972332 8.875486 7.571550 5.188881 48 H 6.722018 8.136924 9.951961 8.121677 5.738864 41 42 43 44 45 41 H 0.000000 42 H 4.293493 0.000000 43 H 4.959244 2.527052 0.000000 44 H 4.508373 6.025016 4.558927 0.000000 45 H 4.587336 7.222481 6.106428 1.770706 0.000000 46 H 3.520429 6.409087 6.070262 4.785120 4.437253 47 H 4.920037 6.890829 5.999725 4.916861 4.848709 48 H 3.580912 5.149723 4.556649 4.432388 4.762791 46 47 48 46 H 0.000000 47 H 1.774629 0.000000 48 H 1.774620 1.770075 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268543 0.0712023 0.0648103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9973285265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= 0.000014 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3701. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1373 739. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3701. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2626 2534. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445360 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000103 0.000002501 0.000001439 2 9 0.000000331 0.000002200 0.000001574 3 9 -0.000002388 -0.000000659 -0.000000793 4 8 -0.000000679 -0.000000588 -0.000000386 5 7 0.000001921 -0.000000894 0.000000255 6 7 0.000001748 -0.000001273 -0.000000886 7 7 0.000003279 -0.000001692 -0.000000382 8 7 -0.000000289 0.000000562 0.000000581 9 7 0.000000075 -0.000003768 -0.000002316 10 6 0.000002632 -0.000001953 -0.000000922 11 6 0.000002329 -0.000000701 0.000000255 12 6 0.000001518 0.000000425 0.000000640 13 6 -0.000000283 0.000000505 0.000000296 14 6 -0.000000619 0.000001421 0.000000852 15 6 -0.000002048 0.000001554 0.000000657 16 6 -0.000000352 0.000001302 0.000000770 17 6 0.000000722 0.000001575 0.000000887 18 6 0.000000104 0.000000253 0.000000531 19 6 -0.000000208 -0.000002855 -0.000002098 20 6 -0.000000003 -0.000000276 -0.000000365 21 6 0.000000765 -0.000000402 -0.000000303 22 6 0.000000662 -0.000001226 -0.000000714 23 6 0.000000045 -0.000002104 -0.000001435 24 6 -0.000000621 -0.000002111 -0.000001350 25 6 -0.000000867 -0.000001127 -0.000000727 26 6 -0.000000386 0.000000455 0.000000315 27 6 -0.000001256 -0.000000054 -0.000000326 28 6 -0.000001314 -0.000000054 -0.000000373 29 6 -0.000001181 0.000000757 0.000000337 30 6 -0.000000603 0.000001664 0.000000846 31 6 -0.000000250 0.000001569 0.000001131 32 1 0.000002933 -0.000002954 -0.000001358 33 1 0.000002083 0.000000028 0.000000289 34 1 -0.000000518 -0.000000301 -0.000000522 35 1 -0.000000348 0.000002264 0.000001320 36 1 0.000000608 0.000001850 0.000001367 37 1 0.000001102 0.000000290 0.000000423 38 1 0.000001141 -0.000001267 -0.000000598 39 1 -0.000001171 -0.000002709 -0.000002006 40 1 -0.000001109 -0.000001185 -0.000001055 41 1 -0.000001464 -0.000000784 -0.000000854 42 1 -0.000001542 0.000000952 0.000000257 43 1 -0.000000342 0.000002318 0.000001392 44 1 0.000001699 0.000001150 0.000000972 45 1 0.000001565 0.000000299 0.000000590 46 1 -0.000002519 0.000000921 0.000000083 47 1 -0.000002573 0.000002261 0.000001023 48 1 -0.000002432 0.000001864 0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003768 RMS 0.000001346 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 0.000000436 RMS 0.000000078 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -5.00D-11 DEPred=-4.53D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 5.01D-05 DXMaxT set to 5.30D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00154 0.00230 0.00252 0.00424 0.00523 Eigenvalues --- 0.00785 0.00910 0.01153 0.01430 0.01577 Eigenvalues --- 0.01735 0.01822 0.01910 0.02006 0.02021 Eigenvalues --- 0.02083 0.02096 0.02120 0.02134 0.02142 Eigenvalues --- 0.02148 0.02159 0.02169 0.02188 0.02193 Eigenvalues --- 0.02216 0.02225 0.02236 0.02242 0.02391 Eigenvalues --- 0.02432 0.02669 0.03027 0.04164 0.04601 Eigenvalues --- 0.04942 0.05132 0.05311 0.05517 0.05567 Eigenvalues --- 0.05652 0.05892 0.06626 0.06832 0.07032 Eigenvalues --- 0.07559 0.08344 0.08400 0.09688 0.12429 Eigenvalues --- 0.14621 0.15117 0.15779 0.15945 0.15977 Eigenvalues --- 0.15992 0.16003 0.16005 0.16006 0.16016 Eigenvalues --- 0.16027 0.16056 0.16162 0.17155 0.18026 Eigenvalues --- 0.18481 0.19132 0.20328 0.22020 0.22069 Eigenvalues --- 0.22363 0.22908 0.23120 0.23571 0.23633 Eigenvalues --- 0.24000 0.24579 0.24865 0.24915 0.24994 Eigenvalues --- 0.25060 0.25451 0.25646 0.25775 0.26471 Eigenvalues --- 0.27194 0.27820 0.28551 0.29384 0.30165 Eigenvalues --- 0.32367 0.33419 0.34170 0.34290 0.34467 Eigenvalues --- 0.34571 0.34773 0.34963 0.35281 0.35350 Eigenvalues --- 0.35383 0.35423 0.35472 0.35481 0.35527 Eigenvalues --- 0.35728 0.36020 0.36110 0.36169 0.37722 Eigenvalues --- 0.37801 0.38896 0.40863 0.41233 0.41734 Eigenvalues --- 0.42748 0.43578 0.44239 0.44885 0.45284 Eigenvalues --- 0.46089 0.46177 0.46339 0.46948 0.47225 Eigenvalues --- 0.47540 0.48268 0.48988 0.49885 0.51601 Eigenvalues --- 0.51752 0.52467 0.54261 0.56660 0.58805 Eigenvalues --- 0.63049 0.68999 1.27017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.93785899D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.29831 0.23269 0.32484 0.04463 0.09953 Iteration 1 RMS(Cart)= 0.00000937 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 3.31171 0.00000 0.00000 0.00000 0.00000 3.31171 R2 3.26267 0.00000 0.00000 0.00000 0.00000 3.26267 R3 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R4 2.55730 0.00000 0.00000 0.00000 0.00000 2.55730 R5 2.67244 0.00000 0.00000 0.00000 0.00000 2.67244 R6 1.84936 0.00000 0.00000 0.00000 0.00000 1.84936 R7 2.57363 0.00000 0.00000 0.00000 0.00000 2.57363 R8 2.55239 0.00000 0.00000 0.00000 0.00000 2.55239 R9 2.74907 0.00000 0.00000 0.00000 0.00000 2.74907 R10 2.50400 0.00000 0.00000 0.00000 0.00000 2.50400 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50575 0.00000 0.00000 0.00000 0.00000 2.50575 R13 2.46837 0.00000 0.00000 0.00000 0.00000 2.46838 R14 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R15 2.20028 0.00000 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0.00000 0.01387 D89 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D90 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D91 0.00574 0.00000 0.00000 0.00000 0.00000 0.00574 D92 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13276 D93 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D96 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D97 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D98 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00522 0.00000 0.00000 0.00000 0.00000 0.00522 D101 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D102 0.01211 0.00000 0.00000 0.00000 0.00000 0.01211 D103 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00829 0.00000 0.00000 0.00000 0.00000 -0.00830 D106 3.13107 0.00000 0.00000 0.00000 0.00000 3.13107 D107 -3.13853 0.00000 0.00000 0.00000 0.00000 -3.13853 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D111 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D113 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 0.00088 0.00000 0.00000 0.00000 0.00000 0.00089 D116 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D117 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D123 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 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 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.157392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976756 7.983598 6.710722 2 9 0 -1.988891 10.824989 2.785352 3 9 0 2.389464 9.334440 -0.082515 4 8 0 1.104857 8.426923 4.472020 5 7 0 1.120622 11.248796 5.074329 6 7 0 2.167227 10.974840 5.901582 7 7 0 2.657848 12.735701 4.555120 8 7 0 -0.490618 7.369523 6.505790 9 7 0 3.756412 4.159671 12.007028 10 6 0 3.056762 11.891436 5.548937 11 6 0 1.435928 12.297842 4.284146 12 6 0 -0.094698 10.450057 5.110233 13 6 0 -0.041279 9.199882 4.173926 14 6 0 -1.346325 8.340243 4.381245 15 6 0 -1.372151 7.107537 3.453503 16 6 0 -1.471236 7.891246 5.818497 17 6 0 -2.190110 7.271927 8.072931 18 6 0 -0.870232 7.017472 7.791913 19 6 0 2.973252 4.645157 11.295238 20 6 0 0.117626 6.413977 8.703844 21 6 0 -0.128710 6.319421 10.085777 22 6 0 0.800254 5.738722 10.937604 23 6 0 2.009926 5.241965 10.420076 24 6 0 2.271126 5.336770 9.042563 25 6 0 1.332373 5.916897 8.199190 26 6 0 0.081499 9.646288 2.713625 27 6 0 1.194945 9.281231 1.948239 28 6 0 1.299568 9.704271 0.629293 29 6 0 0.332044 10.489070 0.015663 30 6 0 -0.783331 10.860822 0.765554 31 6 0 -0.885354 10.437896 2.083689 32 1 0 4.023364 11.957136 6.029852 33 1 0 0.756434 12.705462 3.549547 34 1 0 0.927330 7.981414 5.325098 35 1 0 -2.204162 8.974281 4.145732 36 1 0 -2.740638 7.068103 8.979210 37 1 0 -1.046711 6.716189 10.504987 38 1 0 0.599767 5.674245 12.001213 39 1 0 3.202939 4.954049 8.641075 40 1 0 1.532583 5.981399 7.136509 41 1 0 1.971238 8.669031 2.387158 42 1 0 0.449502 10.798547 -1.016305 43 1 0 -1.572178 11.471922 0.342139 44 1 0 -0.935335 11.089780 4.840158 45 1 0 -0.221872 10.126536 6.143436 46 1 0 -0.493544 6.482235 3.626593 47 1 0 -2.267864 6.510704 3.643509 48 1 0 -1.382260 7.413369 2.404934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945494 0.000000 3 F 8.761801 5.442094 0.000000 4 O 4.676312 4.262258 4.818463 0.000000 5 N 5.488880 3.884340 5.645153 2.885479 0.000000 6 N 6.005231 5.196794 6.208842 3.108723 1.361904 7 N 7.679705 5.326826 5.757453 4.580857 2.200802 8 N 2.569040 5.294028 7.453961 2.792823 4.437785 9 N 9.381301 12.746539 13.221339 9.056298 10.259892 10 C 7.281778 5.850925 6.220673 4.119773 2.094488 11 C 6.631196 4.018092 5.362715 3.889591 1.350669 12 C 4.117189 3.022187 5.863471 2.437072 1.454743 13 C 4.065920 2.891765 4.903459 1.414197 2.521664 14 C 2.865652 3.022206 5.905057 2.454394 3.876322 15 C 3.735199 3.827041 5.622479 2.985586 5.098139 16 C 1.752479 4.251445 7.197899 2.955708 4.306351 17 C 1.726529 6.373635 9.577983 5.015714 5.980639 18 C 2.557306 6.388602 8.831793 4.112083 5.408592 19 C 8.219828 11.628902 12.320042 8.021781 9.259590 20 C 4.001430 7.676131 9.533648 4.789041 6.128202 21 C 4.719306 8.778190 10.900720 6.121889 7.139621 22 C 6.096869 10.005432 11.700333 7.008780 8.052425 23 C 6.792853 10.268870 11.278156 6.807531 8.090110 24 C 6.323247 9.349919 9.963052 5.639069 7.212669 25 C 5.005536 8.026818 9.021290 4.499311 6.183749 26 C 5.300400 2.383484 3.639004 2.371932 3.036566 27 C 6.462831 3.636036 2.356622 2.665976 3.694492 28 C 7.630953 4.088833 1.353263 4.054143 4.709132 29 C 7.877142 3.629154 2.361311 4.970795 5.175822 30 C 6.959494 2.352497 3.621560 4.819441 4.726638 31 C 5.639767 1.363805 4.078540 3.702577 3.691263 32 H 8.078012 6.925009 6.849028 4.838070 3.136986 33 H 6.798952 3.414232 5.217514 4.390700 2.139970 34 H 4.142686 4.800059 5.762880 0.978641 3.282686 35 H 2.856139 2.306966 6.253733 3.369818 4.133993 36 H 2.457625 7.283075 10.656879 6.078568 6.901856 37 H 4.441604 8.795607 11.434935 6.629672 7.398236 38 H 6.790723 10.870299 12.752118 8.032503 8.906662 39 H 7.147941 9.783278 9.795437 5.817545 7.528716 40 H 4.952195 7.402277 8.005712 3.641846 5.671664 41 H 6.606487 4.526514 2.591711 2.270656 3.820945 42 H 8.908991 4.516531 2.603657 6.014632 6.144017 43 H 7.395952 2.561536 4.521479 5.787439 5.449274 44 H 4.161103 2.324289 6.194208 3.374718 2.075351 45 H 3.536012 3.858357 6.797717 2.728099 2.050548 46 H 4.234653 4.669396 5.495842 2.655456 5.236561 47 H 3.475592 4.407643 6.599049 3.966557 5.998216 48 H 4.626811 3.485953 4.909564 3.389084 5.300999 6 7 8 9 10 6 N 0.000000 7 N 2.270309 0.000000 8 N 4.519682 6.520262 0.000000 9 N 9.287007 11.414292 7.655326 0.000000 10 C 1.325058 1.363668 5.826420 10.098348 0.000000 11 C 2.213873 1.325985 5.738956 11.456761 2.095702 12 C 2.453149 3.620612 3.405000 10.097810 3.493099 13 C 3.318550 4.464596 2.998284 10.059008 4.328161 14 C 4.647319 5.948419 2.487614 10.083038 5.775955 15 C 5.785873 7.009328 3.187819 10.399752 6.847759 16 C 4.770102 6.489546 1.306208 8.919129 6.047889 17 C 6.116593 8.107436 2.313813 7.779741 7.432367 18 C 5.334817 7.458038 1.386419 6.880411 6.648891 19 C 8.355004 10.534970 6.508408 1.164336 9.248541 20 C 5.731929 7.976769 2.472745 5.406818 6.970977 21 C 6.667214 8.917496 3.748333 4.842509 7.859867 22 C 7.392365 9.651139 4.895594 3.517945 8.484424 23 C 7.301191 9.538008 5.108899 2.596149 8.308990 24 C 6.454796 8.662037 4.265505 3.518478 7.469022 25 C 5.617720 7.844248 2.881150 4.843906 6.759621 26 C 4.034648 4.424155 4.459988 11.400670 4.683148 27 C 4.409372 4.568290 5.221784 11.574572 4.821261 28 C 5.492196 5.142627 6.571836 12.893080 5.663420 29 C 6.184490 5.573453 7.247765 13.985007 6.325175 30 C 5.924321 5.451394 6.724966 13.852271 6.220068 31 C 4.917608 4.893073 5.396824 12.626747 5.446192 32 H 2.103949 2.155373 6.453584 9.828446 1.081626 33 H 3.243063 2.151154 6.226296 12.391908 3.154633 34 H 3.290939 5.117695 1.943970 8.201073 4.457898 35 H 5.118036 6.160764 3.328868 10.977654 6.177062 36 H 6.987241 8.990989 3.357268 7.735523 8.284996 37 H 7.046761 9.239004 4.090191 5.644634 8.257366 38 H 8.231569 10.466335 5.853424 3.501196 9.290971 39 H 6.695330 8.806036 4.902685 3.502428 7.596711 40 H 5.182883 7.317813 2.533384 5.655622 6.306508 41 H 4.207891 4.659324 4.971176 10.773257 4.643179 42 H 7.130135 6.298423 8.320093 14.987245 7.148050 43 H 6.718456 6.102415 7.482650 14.762538 6.979530 44 H 3.281117 3.962482 4.100295 11.018299 4.133021 45 H 2.546745 4.198009 2.793680 9.263473 3.770642 46 H 5.695505 7.063941 3.012817 9.679262 6.749780 47 H 6.685615 7.990261 3.476899 10.572024 7.806061 48 H 6.124499 7.019472 4.196900 11.366296 7.045762 11 12 13 14 15 11 C 0.000000 12 C 2.537627 0.000000 13 C 3.433897 1.562838 0.000000 14 C 4.838694 2.559162 1.576422 0.000000 15 C 5.959408 3.943232 2.582274 1.543028 0.000000 16 C 5.497630 2.990654 2.542030 1.510925 2.493434 17 C 7.263806 4.823779 4.851466 3.934694 4.694166 18 C 6.745748 4.424421 4.305799 3.689043 4.368276 19 C 10.492015 9.020170 8.974742 8.950738 9.297239 20 C 7.476064 5.408240 5.320401 4.953636 5.501503 21 C 8.476352 6.466788 6.576829 6.173167 6.793698 22 C 9.364542 7.546911 7.644288 7.373029 7.912318 23 C 9.368272 7.729689 7.673782 7.571738 7.965672 24 C 8.473289 6.870666 6.631325 6.620777 6.902657 25 C 7.486973 5.668133 5.372863 5.255924 5.590494 26 C 3.366267 2.533934 1.531937 2.554485 3.017577 27 C 3.822888 3.609368 2.547264 3.641845 3.685207 28 C 4.483655 4.751737 3.823180 4.789412 4.675176 29 C 4.765518 5.112560 4.369500 5.147105 5.114469 30 C 4.401208 4.418052 3.863466 4.443367 4.653915 31 C 3.699968 3.128139 2.571816 3.145061 3.633821 32 H 3.139808 4.480561 5.250546 6.680822 7.698556 33 H 1.080510 2.871763 3.649012 4.916143 5.989730 34 H 4.469206 2.680467 1.935991 2.487795 3.090977 35 H 4.931072 2.749184 2.174800 1.092409 2.157814 36 H 8.175421 5.779930 5.909464 4.970284 5.692780 37 H 8.718785 6.629590 6.874733 6.342518 7.069830 38 H 10.204133 8.412863 8.608569 8.304139 8.888539 39 H 8.719889 7.317606 6.964730 7.092832 7.244298 40 H 6.931290 5.169405 4.648932 4.630738 4.823919 41 H 4.129575 3.854255 2.743094 3.884676 3.841042 42 H 5.596043 6.160525 5.452990 6.196919 6.076279 43 H 5.026954 5.095280 4.710459 5.115937 5.363624 44 H 2.718723 1.090347 2.194292 2.817707 4.239326 45 H 3.304517 1.090113 2.184095 2.749646 4.203955 46 H 6.162510 4.254865 2.808864 2.179203 1.092205 47 H 6.900686 4.732064 3.531388 2.177315 1.092984 48 H 5.944048 4.265903 2.849419 2.183161 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.445978 0.000000 18 C 2.240325 1.373243 0.000000 19 C 7.764359 6.628989 5.716077 0.000000 20 C 3.609990 2.541608 1.473665 4.242482 0.000000 21 C 4.741591 3.034499 2.509770 3.726678 1.406898 22 C 5.999857 4.415807 3.784323 2.458802 2.431386 23 C 6.349150 5.222082 4.284271 1.431813 2.810670 24 C 5.561045 4.958593 3.775847 2.458832 2.431598 25 C 4.174444 3.776233 2.495719 3.727643 1.406192 26 C 3.889908 6.286490 5.797022 10.344932 6.806751 27 C 4.900967 7.280642 6.598340 10.584042 7.417544 28 C 6.155668 8.573325 7.951732 11.923013 8.798943 29 C 6.608585 9.034978 8.600437 12.975212 9.598794 30 C 5.901172 8.261777 8.009283 12.791429 9.143446 31 C 4.558232 6.899041 6.654574 11.545446 7.811808 32 H 6.838623 8.045659 7.173035 9.071498 7.289146 33 H 5.769517 7.659402 7.279900 11.396427 8.158287 34 H 2.450447 4.215731 3.200873 7.138556 3.811614 35 H 2.123274 4.280316 4.347771 9.831703 5.720336 36 H 3.504148 1.079799 2.216000 6.624440 2.945060 37 H 4.850172 2.744286 2.735450 4.590618 2.165902 38 H 6.886953 5.076160 4.656540 2.681577 3.413548 39 H 6.200160 5.897485 4.644299 2.681931 3.413867 40 H 3.795735 4.049789 2.697503 4.599576 2.155404 41 H 4.922364 7.183086 6.325581 9.825960 6.958568 42 H 7.671776 10.100436 9.675894 13.993128 10.668453 43 H 6.543847 8.819691 8.708271 13.683423 9.917478 44 H 3.387471 5.157643 5.029989 9.923623 6.156292 45 H 2.581282 3.968086 3.578286 8.172846 4.522615 46 H 2.783098 4.824093 4.216428 8.614038 5.114358 47 H 2.696495 4.495029 4.406750 9.460366 5.595257 48 H 3.447998 5.727025 5.425721 10.279639 6.551694 21 22 23 24 25 21 C 0.000000 22 C 1.387731 0.000000 23 C 2.417939 1.406381 0.000000 24 C 2.795195 2.432326 1.405260 0.000000 25 C 2.419918 2.795319 2.418045 1.388914 0.000000 26 C 8.090788 9.133428 9.083296 7.963784 6.750146 27 C 8.760360 9.670255 9.420822 8.188185 7.100142 28 C 10.145062 11.056047 10.783145 9.529014 8.464551 29 C 10.908963 11.919473 11.772816 10.573134 9.427383 30 C 10.388427 11.498446 11.514497 10.409310 9.174832 31 C 9.031487 10.164415 10.240883 9.187534 7.921938 32 H 8.091606 8.552377 8.271730 7.481712 6.959307 33 H 9.180812 10.154840 10.221507 9.314781 8.248364 34 H 5.151845 6.045332 5.885184 4.755994 3.561839 35 H 6.829343 8.100920 8.429479 7.565623 6.187504 36 H 2.933800 4.259165 5.289493 5.302765 4.303851 37 H 1.084383 2.133982 3.394639 3.879372 3.408168 38 H 2.148447 1.084258 2.162269 3.414812 3.879558 39 H 3.879599 3.415063 2.161254 1.084409 2.149734 40 H 3.401814 3.878598 3.399475 2.143370 1.083299 41 H 8.318605 9.114167 8.733502 7.449048 6.462361 42 H 11.985538 12.985407 12.810204 11.590089 10.465913 43 H 11.116221 12.278514 12.377748 11.318501 10.051268 44 H 7.136070 8.296080 8.602731 7.812729 6.571478 45 H 5.481319 6.578883 6.865100 6.128771 4.935876 46 H 6.471528 7.461743 7.345546 6.187748 4.956029 47 H 6.790831 7.950669 8.113633 7.150548 5.836827 48 H 7.858973 8.965170 8.970196 7.856055 6.571306 26 27 28 29 30 26 C 0.000000 27 C 1.399587 0.000000 28 C 2.414849 1.389075 0.000000 29 C 2.837614 2.436868 1.388724 0.000000 30 C 2.453163 2.794178 2.386346 1.394488 0.000000 31 C 1.399382 2.384086 2.725318 2.400293 1.388076 32 H 5.645855 5.640920 6.454495 7.207741 7.212424 33 H 3.242353 3.805501 4.222562 4.192950 3.677525 34 H 3.210455 3.628267 5.015714 5.901932 5.657455 35 H 2.779706 4.059202 5.017404 5.077833 4.123517 36 H 7.339553 8.355914 9.643327 10.074203 9.256344 37 H 8.400217 9.209908 10.581257 11.232164 10.587913 38 H 10.114594 10.697049 12.085172 12.919273 12.452051 39 H 8.178946 8.218917 9.506634 10.643131 10.620930 40 H 5.924437 6.158006 7.500529 8.512746 8.352323 41 H 2.152376 1.081697 2.147778 3.409323 3.875719 42 H 3.921162 3.412691 2.151289 1.083758 2.167666 43 H 3.419289 3.877584 3.384372 2.167636 1.083976 44 H 2.764012 4.021460 4.964455 5.024227 4.083862 45 H 3.476532 4.507947 5.735753 6.163428 5.456741 46 H 3.342964 3.674540 4.751902 5.456660 5.238467 47 H 4.026919 4.747716 5.657821 5.978979 5.423098 48 H 2.687714 3.215504 3.948839 4.255278 3.864093 31 32 33 34 35 31 C 0.000000 32 H 6.478874 0.000000 33 H 3.160073 4.169501 0.000000 34 H 4.452736 5.088071 5.049596 0.000000 35 H 2.851919 7.157473 4.800237 3.490406 0.000000 36 H 7.895935 8.851728 8.572664 5.257438 5.223393 37 H 9.208442 8.555701 9.354190 5.685849 6.846810 38 H 11.102038 9.319490 10.995145 7.071127 8.969997 39 H 9.475549 7.518964 9.591322 5.033790 8.099822 40 H 7.158057 6.567961 7.660400 2.765430 5.644941 41 H 3.373588 5.319030 4.372605 3.192813 4.540894 42 H 3.394388 7.985183 4.957573 6.955426 6.084119 43 H 2.138676 7.993473 4.151087 6.577315 4.594011 44 H 2.832944 5.172657 2.671739 3.656040 2.562710 45 H 4.125373 4.624503 3.786318 2.567467 3.041050 46 H 4.263956 7.493507 6.347987 2.674199 3.066923 47 H 4.446033 8.656663 6.894218 3.898717 2.515055 48 H 3.081863 7.937671 5.821546 3.766197 2.478376 36 37 38 39 40 36 H 0.000000 37 H 2.306779 0.000000 38 H 4.715257 2.456670 0.000000 39 H 6.317410 4.963752 4.311115 0.000000 40 H 4.778796 4.305731 4.962845 2.471691 0.000000 41 H 8.259533 8.878105 10.162663 7.377646 5.474680 42 H 11.135687 12.314401 13.990598 11.619147 9.531336 43 H 9.765138 11.232836 13.200925 11.582606 9.270861 44 H 6.046880 7.157583 9.108527 8.319825 6.120409 45 H 4.872351 5.597674 7.403481 6.687462 4.609389 46 H 5.834654 6.904566 8.484246 6.414388 4.083569 47 H 5.385528 6.972325 8.875482 7.571560 5.188893 48 H 6.722016 8.136922 9.951962 8.121684 5.738871 41 42 43 44 45 41 H 0.000000 42 H 4.293493 0.000000 43 H 4.959244 2.527052 0.000000 44 H 4.508370 6.025010 4.558923 0.000000 45 H 4.587339 7.222481 6.106426 1.770707 0.000000 46 H 3.520429 6.409086 6.070261 4.785122 4.437255 47 H 4.920038 6.890830 5.999726 4.916863 4.848707 48 H 3.580914 5.149725 4.556649 4.432387 4.762790 46 47 48 46 H 0.000000 47 H 1.774629 0.000000 48 H 1.774620 1.770075 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268543 0.0712023 0.0648103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9974251192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.000005 -0.000002 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3696. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3618 1043. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3696. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2321 241. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445360 A.U. after 2 cycles NFock= 2 Conv=0.82D-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 0.000000143 0.000002425 0.000001496 2 9 0.000000403 0.000002234 0.000001551 3 9 -0.000002269 -0.000000686 -0.000000879 4 8 -0.000000645 -0.000000435 -0.000000371 5 7 0.000002091 -0.000000901 0.000000444 6 7 0.000001685 -0.000001291 -0.000001020 7 7 0.000003355 -0.000001476 -0.000000375 8 7 -0.000000488 0.000000451 0.000000356 9 7 0.000000000 -0.000003724 -0.000002389 10 6 0.000002655 -0.000002139 -0.000000852 11 6 0.000001945 -0.000001005 0.000000144 12 6 0.000001554 0.000000612 0.000000523 13 6 -0.000000119 0.000000521 0.000000301 14 6 -0.000000703 0.000001489 0.000000885 15 6 -0.000002121 0.000001616 0.000000638 16 6 -0.000000255 0.000001348 0.000000794 17 6 0.000000509 0.000001499 0.000001092 18 6 0.000000249 0.000000498 0.000000432 19 6 -0.000000002 -0.000002990 -0.000001921 20 6 -0.000000045 -0.000000314 -0.000000245 21 6 0.000000657 -0.000000327 -0.000000358 22 6 0.000000512 -0.000001169 -0.000000619 23 6 0.000000000 -0.000002097 -0.000001388 24 6 -0.000000636 -0.000002066 -0.000001633 25 6 -0.000000820 -0.000001141 -0.000000844 26 6 -0.000000366 0.000000507 0.000000320 27 6 -0.000001236 -0.000000075 -0.000000360 28 6 -0.000001478 -0.000000046 -0.000000247 29 6 -0.000001139 0.000000816 0.000000260 30 6 -0.000000617 0.000001675 0.000000815 31 6 -0.000000317 0.000001464 0.000001097 32 1 0.000002965 -0.000002938 -0.000001353 33 1 0.000002178 0.000000086 0.000000314 34 1 -0.000000474 -0.000000420 -0.000000436 35 1 -0.000000324 0.000002178 0.000001351 36 1 0.000000626 0.000001822 0.000001371 37 1 0.000001188 0.000000278 0.000000442 38 1 0.000001139 -0.000001237 -0.000000549 39 1 -0.000001136 -0.000002754 -0.000002017 40 1 -0.000001103 -0.000001220 -0.000000997 41 1 -0.000001485 -0.000000759 -0.000000828 42 1 -0.000001545 0.000000945 0.000000290 43 1 -0.000000352 0.000002310 0.000001429 44 1 0.000001674 0.000001056 0.000001054 45 1 0.000001576 0.000000324 0.000000484 46 1 -0.000002514 0.000000931 0.000000098 47 1 -0.000002495 0.000002304 0.000001007 48 1 -0.000002419 0.000001818 0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003724 RMS 0.000001347 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 0.000000544 RMS 0.000000067 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.19D-10 DEPred=-3.16D-12 R= 3.77D+01 Trust test= 3.77D+01 RLast= 3.23D-05 DXMaxT set to 5.30D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00048 0.00204 0.00269 0.00415 0.00522 Eigenvalues --- 0.00752 0.00868 0.01116 0.01241 0.01515 Eigenvalues --- 0.01578 0.01761 0.01844 0.02015 0.02015 Eigenvalues --- 0.02052 0.02083 0.02098 0.02120 0.02142 Eigenvalues --- 0.02146 0.02153 0.02164 0.02183 0.02188 Eigenvalues --- 0.02210 0.02216 0.02230 0.02235 0.02382 Eigenvalues --- 0.02421 0.02786 0.02846 0.03163 0.04367 Eigenvalues --- 0.04996 0.05072 0.05212 0.05496 0.05584 Eigenvalues --- 0.05630 0.05851 0.06536 0.06640 0.07001 Eigenvalues --- 0.07477 0.07958 0.08396 0.09705 0.12349 Eigenvalues --- 0.12807 0.14839 0.15232 0.15862 0.15942 Eigenvalues --- 0.15990 0.15997 0.16003 0.16009 0.16012 Eigenvalues --- 0.16031 0.16094 0.16144 0.16780 0.17613 Eigenvalues --- 0.18017 0.18749 0.20132 0.21473 0.21724 Eigenvalues --- 0.22018 0.22329 0.22928 0.23127 0.23300 Eigenvalues --- 0.23764 0.23895 0.24601 0.24891 0.24946 Eigenvalues --- 0.24987 0.25251 0.25594 0.25720 0.25870 Eigenvalues --- 0.26558 0.27798 0.27985 0.29375 0.29882 Eigenvalues --- 0.32419 0.32539 0.33454 0.34226 0.34350 Eigenvalues --- 0.34570 0.34715 0.34868 0.35028 0.35354 Eigenvalues --- 0.35385 0.35419 0.35437 0.35480 0.35553 Eigenvalues --- 0.35734 0.35950 0.36052 0.36152 0.36769 Eigenvalues --- 0.38149 0.39147 0.40592 0.41497 0.41965 Eigenvalues --- 0.42821 0.43292 0.43881 0.44879 0.45405 Eigenvalues --- 0.46092 0.46162 0.46628 0.46923 0.47417 Eigenvalues --- 0.47610 0.48175 0.49435 0.50243 0.50588 Eigenvalues --- 0.51675 0.52444 0.54023 0.57660 0.63200 Eigenvalues --- 0.63974 0.89489 1.24398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.13721299D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.67524 0.53828 0.60469 0.26895 0.26331 Iteration 1 RMS(Cart)= 0.00000436 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 3.31171 0.00000 0.00000 0.00000 0.00000 3.31171 R2 3.26267 0.00000 0.00000 0.00000 0.00000 3.26267 R3 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R4 2.55730 0.00000 0.00000 0.00000 0.00000 2.55730 R5 2.67244 0.00000 0.00000 0.00000 0.00000 2.67244 R6 1.84936 0.00000 0.00000 0.00000 0.00000 1.84936 R7 2.57363 0.00000 0.00000 0.00000 0.00000 2.57363 R8 2.55239 0.00000 0.00000 0.00000 0.00000 2.55239 R9 2.74907 0.00000 0.00000 0.00000 0.00000 2.74907 R10 2.50400 0.00000 0.00000 0.00000 0.00000 2.50400 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50575 0.00000 0.00000 0.00000 0.00000 2.50575 R13 2.46838 0.00000 0.00000 0.00000 0.00000 2.46838 R14 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R15 2.20028 0.00000 0.00000 0.00000 0.00000 2.20028 R16 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95334 0.00000 0.00000 0.00000 0.00000 2.95334 R19 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97901 0.00000 0.00000 0.00000 0.00000 2.97901 R22 2.89494 0.00000 0.00000 0.00000 0.00000 2.89494 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R26 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59505 0.00000 0.00000 0.00000 0.00000 2.59505 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78482 0.00000 0.00000 0.00000 0.00000 2.78482 R32 2.70573 0.00000 0.00000 0.00000 0.00000 2.70573 R33 2.65865 0.00000 0.00000 0.00000 0.00000 2.65865 R34 2.65732 0.00000 0.00000 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3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D90 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D91 0.00574 0.00000 0.00000 0.00000 0.00000 0.00574 D92 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13276 D93 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D96 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D97 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D98 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00522 0.00000 0.00000 0.00000 0.00000 0.00522 D101 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D102 0.01211 0.00000 0.00000 0.00000 0.00000 0.01211 D103 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D106 3.13107 0.00000 0.00000 0.00000 0.00000 3.13107 D107 -3.13853 0.00000 0.00000 0.00000 0.00000 -3.13853 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D111 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D113 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 0.00089 0.00000 0.00000 0.00000 0.00000 0.00088 D116 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D117 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D123 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 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 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.294422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976756 7.983599 6.710723 2 9 0 -1.988891 10.824990 2.785352 3 9 0 2.389463 9.334438 -0.082515 4 8 0 1.104857 8.426924 4.472020 5 7 0 1.120623 11.248796 5.074328 6 7 0 2.167228 10.974841 5.901582 7 7 0 2.657850 12.735699 4.555117 8 7 0 -0.490618 7.369523 6.505791 9 7 0 3.756412 4.159672 12.007028 10 6 0 3.056764 11.891436 5.548936 11 6 0 1.435930 12.297841 4.284143 12 6 0 -0.094698 10.450058 5.110233 13 6 0 -0.041279 9.199882 4.173927 14 6 0 -1.346325 8.340243 4.381246 15 6 0 -1.372152 7.107537 3.453504 16 6 0 -1.471236 7.891247 5.818498 17 6 0 -2.190111 7.271927 8.072932 18 6 0 -0.870233 7.017472 7.791914 19 6 0 2.973252 4.645157 11.295238 20 6 0 0.117625 6.413976 8.703844 21 6 0 -0.128714 6.319412 10.085777 22 6 0 0.800251 5.738714 10.937604 23 6 0 2.009926 5.241965 10.420076 24 6 0 2.271130 5.336777 9.042564 25 6 0 1.332376 5.916904 8.199192 26 6 0 0.081499 9.646287 2.713625 27 6 0 1.194945 9.281230 1.948239 28 6 0 1.299567 9.704269 0.629292 29 6 0 0.332044 10.489069 0.015663 30 6 0 -0.783332 10.860822 0.765554 31 6 0 -0.885354 10.437896 2.083689 32 1 0 4.023366 11.957136 6.029850 33 1 0 0.756437 12.705460 3.549543 34 1 0 0.927330 7.981415 5.325098 35 1 0 -2.204162 8.974283 4.145733 36 1 0 -2.740639 7.068105 8.979210 37 1 0 -1.046718 6.716174 10.504986 38 1 0 0.599761 5.674231 12.001211 39 1 0 3.202945 4.954063 8.641077 40 1 0 1.532589 5.981412 7.136511 41 1 0 1.971236 8.669029 2.387157 42 1 0 0.449501 10.798546 -1.016305 43 1 0 -1.572178 11.471922 0.342138 44 1 0 -0.935334 11.089781 4.840158 45 1 0 -0.221871 10.126537 6.143436 46 1 0 -0.493545 6.482235 3.626593 47 1 0 -2.267866 6.510705 3.643510 48 1 0 -1.382262 7.413370 2.404935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945494 0.000000 3 F 8.761801 5.442094 0.000000 4 O 4.676312 4.262258 4.818463 0.000000 5 N 5.488881 3.884340 5.645153 2.885479 0.000000 6 N 6.005232 5.196794 6.208842 3.108723 1.361904 7 N 7.679706 5.326826 5.757451 4.580856 2.200802 8 N 2.569040 5.294028 7.453961 2.792823 4.437786 9 N 9.381302 12.746539 13.221339 9.056297 10.259892 10 C 7.281779 5.850926 6.220673 4.119773 2.094488 11 C 6.631197 4.018092 5.362713 3.889590 1.350669 12 C 4.117189 3.022187 5.863471 2.437072 1.454743 13 C 4.065920 2.891765 4.903459 1.414197 2.521664 14 C 2.865652 3.022207 5.905057 2.454394 3.876322 15 C 3.735199 3.827041 5.622478 2.985587 5.098139 16 C 1.752479 4.251445 7.197899 2.955708 4.306351 17 C 1.726528 6.373636 9.577983 5.015715 5.980641 18 C 2.557306 6.388603 8.831793 4.112083 5.408593 19 C 8.219828 11.628902 12.320042 8.021781 9.259590 20 C 4.001430 7.676132 9.533648 4.789042 6.128203 21 C 4.719306 8.778193 10.900722 6.121892 7.139628 22 C 6.096869 10.005434 11.700335 7.008782 8.052431 23 C 6.792853 10.268871 11.278156 6.807531 8.090111 24 C 6.323247 9.349917 9.963050 5.639067 7.212665 25 C 5.005536 8.026816 9.021288 4.499308 6.183744 26 C 5.300400 2.383484 3.639004 2.371932 3.036565 27 C 6.462831 3.636036 2.356622 2.665976 3.694492 28 C 7.630953 4.088833 1.353263 4.054143 4.709132 29 C 7.877142 3.629154 2.361311 4.970795 5.175822 30 C 6.959494 2.352497 3.621560 4.819441 4.726638 31 C 5.639768 1.363805 4.078540 3.702577 3.691263 32 H 8.078013 6.925009 6.849029 4.838071 3.136986 33 H 6.798953 3.414232 5.217510 4.390699 2.139970 34 H 4.142686 4.800060 5.762880 0.978640 3.282686 35 H 2.856139 2.306967 6.253734 3.369818 4.133993 36 H 2.457624 7.283076 10.656879 6.078569 6.901857 37 H 4.441604 8.795613 11.434939 6.629677 7.398248 38 H 6.790723 10.870303 12.752121 8.032507 8.906671 39 H 7.147941 9.783274 9.795433 5.817540 7.528707 40 H 4.952196 7.402273 8.005708 3.641839 5.671653 41 H 6.606486 4.526514 2.591711 2.270656 3.820945 42 H 8.908991 4.516531 2.603657 6.014632 6.144017 43 H 7.395952 2.561536 4.521479 5.787440 5.449273 44 H 4.161104 2.324290 6.194209 3.374718 2.075351 45 H 3.536014 3.858357 6.797716 2.728099 2.050548 46 H 4.234653 4.669396 5.495842 2.655457 5.236561 47 H 3.475591 4.407643 6.599048 3.966558 5.998216 48 H 4.626811 3.485953 4.909564 3.389084 5.300998 6 7 8 9 10 6 N 0.000000 7 N 2.270309 0.000000 8 N 4.519683 6.520263 0.000000 9 N 9.287007 11.414292 7.655326 0.000000 10 C 1.325058 1.363668 5.826421 10.098348 0.000000 11 C 2.213873 1.325985 5.738957 11.456761 2.095702 12 C 2.453149 3.620612 3.405000 10.097810 3.493099 13 C 3.318550 4.464595 2.998284 10.059008 4.328161 14 C 4.647320 5.948419 2.487614 10.083038 5.775955 15 C 5.785873 7.009328 3.187820 10.399752 6.847760 16 C 4.770103 6.489546 1.306208 8.919129 6.047889 17 C 6.116595 8.107438 2.313813 7.779742 7.432369 18 C 5.334819 7.458039 1.386419 6.880411 6.648893 19 C 8.355004 10.534970 6.508408 1.164336 9.248541 20 C 5.731931 7.976770 2.472745 5.406818 6.970979 21 C 6.667222 8.917504 3.748333 4.842509 7.859875 22 C 7.392372 9.651146 4.895594 3.517944 8.484431 23 C 7.301191 9.538008 5.108899 2.596149 8.308991 24 C 6.454791 8.662031 4.265504 3.518478 7.469017 25 C 5.617714 7.844242 2.881149 4.843906 6.759615 26 C 4.034648 4.424155 4.459988 11.400670 4.683148 27 C 4.409373 4.568289 5.221784 11.574571 4.821261 28 C 5.492196 5.142626 6.571837 12.893080 5.663420 29 C 6.184490 5.573452 7.247765 13.985006 6.325175 30 C 5.924322 5.451393 6.724966 13.852271 6.220068 31 C 4.917609 4.893072 5.396825 12.626747 5.446192 32 H 2.103949 2.155373 6.453585 9.828446 1.081626 33 H 3.243063 2.151154 6.226296 12.391908 3.154633 34 H 3.290939 5.117694 1.943971 8.201073 4.457898 35 H 5.118036 6.160764 3.328868 10.977654 6.177063 36 H 6.987242 8.990991 3.357268 7.735524 8.284998 37 H 7.046774 9.239018 4.090192 5.644634 8.257380 38 H 8.231579 10.466346 5.853425 3.501196 9.290983 39 H 6.695320 8.806025 4.902684 3.502428 7.596700 40 H 5.182870 7.317801 2.533383 5.655622 6.306495 41 H 4.207892 4.659323 4.971176 10.773257 4.643179 42 H 7.130135 6.298422 8.320093 14.987245 7.148050 43 H 6.718457 6.102414 7.482651 14.762538 6.979529 44 H 3.281117 3.962483 4.100296 11.018299 4.133021 45 H 2.546744 4.198009 2.793681 9.263473 3.770642 46 H 5.695506 7.063941 3.012817 9.679262 6.749781 47 H 6.685615 7.990260 3.476899 10.572025 7.806061 48 H 6.124499 7.019471 4.196900 11.366296 7.045762 11 12 13 14 15 11 C 0.000000 12 C 2.537627 0.000000 13 C 3.433897 1.562838 0.000000 14 C 4.838694 2.559162 1.576422 0.000000 15 C 5.959408 3.943232 2.582274 1.543028 0.000000 16 C 5.497630 2.990654 2.542030 1.510925 2.493434 17 C 7.263807 4.823780 4.851466 3.934694 4.694166 18 C 6.745750 4.424422 4.305799 3.689043 4.368276 19 C 10.492015 9.020171 8.974742 8.950737 9.297239 20 C 7.476065 5.408241 5.320402 4.953636 5.501503 21 C 8.476360 6.466794 6.576832 6.173168 6.793697 22 C 9.364549 7.546916 7.644291 7.373030 7.912317 23 C 9.368272 7.729690 7.673782 7.571738 7.965672 24 C 8.473284 6.870663 6.631323 6.620776 6.902658 25 C 7.486968 5.668129 5.372861 5.255923 5.590495 26 C 3.366266 2.533934 1.531938 2.554485 3.017577 27 C 3.822887 3.609368 2.547263 3.641845 3.685207 28 C 4.483653 4.751737 3.823180 4.789412 4.675176 29 C 4.765516 5.112560 4.369500 5.147105 5.114469 30 C 4.401207 4.418052 3.863466 4.443367 4.653915 31 C 3.699967 3.128139 2.571816 3.145061 3.633821 32 H 3.139808 4.480561 5.250547 6.680823 7.698557 33 H 1.080510 2.871763 3.649011 4.916142 5.989729 34 H 4.469206 2.680468 1.935991 2.487795 3.090978 35 H 4.931072 2.749184 2.174800 1.092409 2.157813 36 H 8.175422 5.779931 5.909464 4.970284 5.692780 37 H 8.718798 6.629599 6.874738 6.342520 7.069828 38 H 10.204143 8.412870 8.608573 8.304140 8.888538 39 H 8.719879 7.317600 6.964726 7.092830 7.244300 40 H 6.931279 5.169396 4.648926 4.630736 4.823922 41 H 4.129574 3.854256 2.743094 3.884676 3.841041 42 H 5.596042 6.160525 5.452990 6.196919 6.076279 43 H 5.026953 5.095280 4.710459 5.115937 5.363624 44 H 2.718723 1.090347 2.194292 2.817707 4.239326 45 H 3.304517 1.090113 2.184095 2.749646 4.203955 46 H 6.162509 4.254866 2.808865 2.179204 1.092205 47 H 6.900685 4.732064 3.531388 2.177315 1.092984 48 H 5.944047 4.265903 2.849419 2.183161 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.445978 0.000000 18 C 2.240325 1.373243 0.000000 19 C 7.764359 6.628989 5.716077 0.000000 20 C 3.609991 2.541609 1.473665 4.242482 0.000000 21 C 4.741592 3.034499 2.509770 3.726678 1.406898 22 C 5.999858 4.415807 3.784323 2.458802 2.431386 23 C 6.349150 5.222082 4.284271 1.431812 2.810670 24 C 5.561045 4.958594 3.775847 2.458832 2.431598 25 C 4.174443 3.776234 2.495719 3.727643 1.406192 26 C 3.889909 6.286490 5.797023 10.344932 6.806751 27 C 4.900967 7.280642 6.598340 10.584042 7.417544 28 C 6.155668 8.573325 7.951733 11.923013 8.798943 29 C 6.608585 9.034979 8.600438 12.975212 9.598794 30 C 5.901172 8.261777 8.009283 12.791429 9.143446 31 C 4.558232 6.899042 6.654574 11.545446 7.811809 32 H 6.838624 8.045660 7.173036 9.071498 7.289147 33 H 5.769518 7.659403 7.279902 11.396427 8.158288 34 H 2.450448 4.215732 3.200874 7.138556 3.811615 35 H 2.123273 4.280315 4.347771 9.831703 5.720336 36 H 3.504147 1.079799 2.216000 6.624440 2.945061 37 H 4.850173 2.744285 2.735450 4.590618 2.165902 38 H 6.886954 5.076160 4.656540 2.681577 3.413548 39 H 6.200159 5.897486 4.644299 2.681931 3.413867 40 H 3.795734 4.049791 2.697503 4.599576 2.155404 41 H 4.922363 7.183086 6.325581 9.825960 6.958568 42 H 7.671777 10.100436 9.675895 13.993128 10.668454 43 H 6.543848 8.819692 8.708272 13.683423 9.917478 44 H 3.387471 5.157644 5.029990 9.923623 6.156293 45 H 2.581283 3.968087 3.578287 8.172846 4.522616 46 H 2.783099 4.824093 4.216428 8.614038 5.114359 47 H 2.696495 4.495028 4.406750 9.460366 5.595257 48 H 3.447998 5.727024 5.425721 10.279640 6.551694 21 22 23 24 25 21 C 0.000000 22 C 1.387731 0.000000 23 C 2.417939 1.406381 0.000000 24 C 2.795195 2.432326 1.405260 0.000000 25 C 2.419918 2.795319 2.418045 1.388914 0.000000 26 C 8.090791 9.133431 9.083296 7.963782 6.750143 27 C 8.760363 9.670257 9.420822 8.188183 7.100140 28 C 10.145065 11.056049 10.783145 9.529012 8.464549 29 C 10.908965 11.919475 11.772816 10.573132 9.427381 30 C 10.388430 11.498449 11.514497 10.409309 9.174831 31 C 9.031490 10.164418 10.240884 9.187532 7.921936 32 H 8.091615 8.552384 8.271731 7.481706 6.959301 33 H 9.180819 10.154846 10.221507 9.314776 8.248359 34 H 5.151848 6.045335 5.885184 4.755992 3.561836 35 H 6.829344 8.100920 8.429479 7.565622 6.187503 36 H 2.933799 4.259164 5.289494 5.302766 4.303852 37 H 1.084383 2.133982 3.394639 3.879372 3.408168 38 H 2.148447 1.084258 2.162269 3.414812 3.879558 39 H 3.879599 3.415063 2.161254 1.084409 2.149733 40 H 3.401814 3.878598 3.399475 2.143370 1.083299 41 H 8.318607 9.114169 8.733501 7.449046 6.462359 42 H 11.985541 12.985410 12.810204 11.590087 10.465911 43 H 11.116224 12.278517 12.377749 11.318499 10.051266 44 H 7.136075 8.296084 8.602732 7.812726 6.571474 45 H 5.481325 6.578888 6.865101 6.128768 4.935871 46 H 6.471527 7.461743 7.345546 6.187749 4.956031 47 H 6.790829 7.950667 8.113633 7.150550 5.836829 48 H 7.858972 8.965169 8.970196 7.856056 6.571307 26 27 28 29 30 26 C 0.000000 27 C 1.399587 0.000000 28 C 2.414849 1.389075 0.000000 29 C 2.837614 2.436868 1.388724 0.000000 30 C 2.453163 2.794178 2.386346 1.394488 0.000000 31 C 1.399382 2.384086 2.725318 2.400293 1.388076 32 H 5.645856 5.640921 6.454496 7.207741 7.212424 33 H 3.242351 3.805498 4.222558 4.192947 3.677523 34 H 3.210455 3.628266 5.015714 5.901932 5.657455 35 H 2.779707 4.059202 5.017405 5.077834 4.123518 36 H 7.339554 8.355914 9.643327 10.074203 9.256344 37 H 8.400223 9.209912 10.581261 11.232169 10.587918 38 H 10.114597 10.697053 12.085176 12.919277 12.452055 39 H 8.178942 8.218913 9.506630 10.643127 10.620926 40 H 5.924432 6.158001 7.500524 8.512741 8.352319 41 H 2.152376 1.081697 2.147778 3.409323 3.875719 42 H 3.921162 3.412691 2.151289 1.083758 2.167666 43 H 3.419289 3.877584 3.384372 2.167636 1.083976 44 H 2.764013 4.021460 4.964455 5.024227 4.083862 45 H 3.476532 4.507947 5.735753 6.163428 5.456741 46 H 3.342965 3.674540 4.751901 5.456660 5.238468 47 H 4.026919 4.747716 5.657821 5.978979 5.423098 48 H 2.687714 3.215504 3.948839 4.255278 3.864093 31 32 33 34 35 31 C 0.000000 32 H 6.478874 0.000000 33 H 3.160072 4.169501 0.000000 34 H 4.452737 5.088072 5.049595 0.000000 35 H 2.851920 7.157473 4.800237 3.490406 0.000000 36 H 7.895935 8.851729 8.572666 5.257439 5.223392 37 H 9.208447 8.555715 9.354202 5.685854 6.846812 38 H 11.102041 9.319502 10.995154 7.071130 8.969998 39 H 9.475546 7.518951 9.591313 5.033786 8.099821 40 H 7.158052 6.567948 7.660390 2.765423 5.644939 41 H 3.373588 5.319031 4.372602 3.192813 4.540894 42 H 3.394388 7.985183 4.957570 6.955426 6.084119 43 H 2.138676 7.993473 4.151085 6.577315 4.594011 44 H 2.832944 5.172657 2.671740 3.656040 2.562711 45 H 4.125373 4.624503 3.786318 2.567467 3.041050 46 H 4.263956 7.493508 6.347985 2.674200 3.066923 47 H 4.446033 8.656663 6.894217 3.898718 2.515055 48 H 3.081863 7.937671 5.821545 3.766197 2.478376 36 37 38 39 40 36 H 0.000000 37 H 2.306776 0.000000 38 H 4.715256 2.456670 0.000000 39 H 6.317412 4.963752 4.311115 0.000000 40 H 4.778799 4.305731 4.962845 2.471691 0.000000 41 H 8.259533 8.878110 10.162667 7.377642 5.474674 42 H 11.135687 12.314406 13.990601 11.619143 9.531331 43 H 9.765138 11.232841 13.200929 11.582602 9.270857 44 H 6.046880 7.157592 9.108533 8.319819 6.120402 45 H 4.872353 5.597684 7.403488 6.687456 4.609380 46 H 5.834653 6.904565 8.484245 6.414390 4.083573 47 H 5.385527 6.972322 8.875479 7.571564 5.188898 48 H 6.722015 8.136922 9.951961 8.121686 5.738873 41 42 43 44 45 41 H 0.000000 42 H 4.293493 0.000000 43 H 4.959244 2.527052 0.000000 44 H 4.508371 6.025010 4.558923 0.000000 45 H 4.587338 7.222481 6.106426 1.770707 0.000000 46 H 3.520429 6.409086 6.070261 4.785122 4.437256 47 H 4.920038 6.890830 5.999726 4.916863 4.848707 48 H 3.580914 5.149725 4.556649 4.432387 4.762790 46 47 48 46 H 0.000000 47 H 1.774629 0.000000 48 H 1.774620 1.770075 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268543 0.0712023 0.0648103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9973846376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= -0.000005 -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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3698. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3694 3692. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3698. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2812 372. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445360 A.U. after 4 cycles NFock= 4 Conv=0.21D-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 0.000000189 0.000002387 0.000001557 2 9 0.000000423 0.000002219 0.000001551 3 9 -0.000002207 -0.000000709 -0.000000921 4 8 -0.000000635 -0.000000441 -0.000000468 5 7 0.000001920 -0.000000644 0.000000153 6 7 0.000002053 -0.000001425 -0.000000661 7 7 0.000002982 -0.000001615 -0.000000476 8 7 -0.000000426 0.000000444 0.000000282 9 7 -0.000000045 -0.000003696 -0.000002426 10 6 0.000002576 -0.000002154 -0.000000873 11 6 0.000002250 -0.000000778 0.000000112 12 6 0.000001413 0.000000406 0.000000516 13 6 -0.000000099 0.000000532 0.000000330 14 6 -0.000000654 0.000001472 0.000000887 15 6 -0.000002132 0.000001659 0.000000649 16 6 -0.000000256 0.000001368 0.000000817 17 6 0.000000404 0.000001541 0.000001060 18 6 0.000000119 0.000000549 0.000000406 19 6 -0.000000046 -0.000002965 -0.000001975 20 6 -0.000000012 -0.000000317 -0.000000230 21 6 0.000000673 -0.000000374 -0.000000210 22 6 0.000000656 -0.000001229 -0.000000710 23 6 -0.000000020 -0.000002088 -0.000001353 24 6 -0.000000684 -0.000002053 -0.000001494 25 6 -0.000000663 -0.000001207 -0.000000872 26 6 -0.000000475 0.000000557 0.000000320 27 6 -0.000001169 -0.000000114 -0.000000379 28 6 -0.000001574 0.000000002 -0.000000230 29 6 -0.000001187 0.000000838 0.000000272 30 6 -0.000000563 0.000001622 0.000000886 31 6 -0.000000297 0.000001491 0.000001015 32 1 0.000002958 -0.000002942 -0.000001346 33 1 0.000002221 0.000000036 0.000000376 34 1 -0.000000525 -0.000000433 -0.000000374 35 1 -0.000000329 0.000002216 0.000001338 36 1 0.000000650 0.000001819 0.000001362 37 1 0.000001155 0.000000286 0.000000432 38 1 0.000001125 -0.000001238 -0.000000566 39 1 -0.000001145 -0.000002741 -0.000002024 40 1 -0.000001118 -0.000001201 -0.000001019 41 1 -0.000001469 -0.000000763 -0.000000813 42 1 -0.000001540 0.000000940 0.000000299 43 1 -0.000000346 0.000002303 0.000001436 44 1 0.000001674 0.000001101 0.000001035 45 1 0.000001585 0.000000321 0.000000543 46 1 -0.000002495 0.000000920 0.000000107 47 1 -0.000002502 0.000002282 0.000001008 48 1 -0.000002415 0.000001813 0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001342 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 0.000000143 RMS 0.000000027 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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 26 28 DE= 8.59D-11 DEPred=-4.29D-12 R=-2.00D+01 Trust test=-2.00D+01 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00132 0.00207 0.00237 0.00442 0.00454 Eigenvalues --- 0.00603 0.00887 0.00992 0.01189 0.01543 Eigenvalues --- 0.01630 0.01751 0.01916 0.01978 0.02021 Eigenvalues --- 0.02082 0.02093 0.02105 0.02119 0.02129 Eigenvalues --- 0.02144 0.02161 0.02167 0.02188 0.02195 Eigenvalues --- 0.02214 0.02223 0.02226 0.02239 0.02354 Eigenvalues --- 0.02431 0.02709 0.03099 0.04166 0.04617 Eigenvalues --- 0.04779 0.04950 0.05148 0.05444 0.05537 Eigenvalues --- 0.05731 0.05869 0.06628 0.06947 0.07049 Eigenvalues --- 0.07421 0.07530 0.08404 0.09615 0.11920 Eigenvalues --- 0.13377 0.14608 0.15112 0.15908 0.15970 Eigenvalues --- 0.15987 0.15999 0.16003 0.16008 0.16012 Eigenvalues --- 0.16027 0.16071 0.16148 0.17344 0.17818 Eigenvalues --- 0.18781 0.19152 0.20279 0.21595 0.21929 Eigenvalues --- 0.22172 0.22540 0.22831 0.23169 0.23487 Eigenvalues --- 0.23752 0.24530 0.24709 0.24777 0.24980 Eigenvalues --- 0.25080 0.25310 0.25466 0.25753 0.26150 Eigenvalues --- 0.27355 0.27940 0.28558 0.29278 0.29920 Eigenvalues --- 0.31833 0.32992 0.33662 0.34240 0.34374 Eigenvalues --- 0.34578 0.34825 0.34876 0.34941 0.35337 Eigenvalues --- 0.35381 0.35411 0.35461 0.35478 0.35582 Eigenvalues --- 0.35751 0.35978 0.36073 0.36190 0.36772 Eigenvalues --- 0.37785 0.38393 0.39982 0.41076 0.41748 Eigenvalues --- 0.42540 0.43591 0.44118 0.44871 0.45178 Eigenvalues --- 0.46008 0.46185 0.46761 0.46856 0.47305 Eigenvalues --- 0.47535 0.48245 0.48947 0.49982 0.51285 Eigenvalues --- 0.51607 0.52650 0.53814 0.56232 0.58287 Eigenvalues --- 0.64323 0.71395 1.26433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.98527184D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.83635 -0.30494 0.15475 0.10769 0.20615 Iteration 1 RMS(Cart)= 0.00000233 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 3.31171 0.00000 0.00000 0.00000 0.00000 3.31171 R2 3.26267 0.00000 0.00000 0.00000 0.00000 3.26267 R3 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R4 2.55730 0.00000 0.00000 0.00000 0.00000 2.55730 R5 2.67244 0.00000 0.00000 0.00000 0.00000 2.67244 R6 1.84936 0.00000 0.00000 0.00000 0.00000 1.84936 R7 2.57363 0.00000 0.00000 0.00000 0.00000 2.57363 R8 2.55239 0.00000 0.00000 0.00000 0.00000 2.55239 R9 2.74907 0.00000 0.00000 0.00000 0.00000 2.74907 R10 2.50400 0.00000 0.00000 0.00000 0.00000 2.50400 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50575 0.00000 0.00000 0.00000 0.00000 2.50575 R13 2.46838 0.00000 0.00000 0.00000 0.00000 2.46838 R14 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R15 2.20028 0.00000 0.00000 0.00000 0.00000 2.20028 R16 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95334 0.00000 0.00000 0.00000 0.00000 2.95334 R19 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97901 0.00000 0.00000 0.00000 0.00000 2.97901 R22 2.89494 0.00000 0.00000 0.00000 0.00000 2.89494 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R26 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59505 0.00000 0.00000 0.00000 0.00000 2.59505 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78482 0.00000 0.00000 0.00000 0.00000 2.78482 R32 2.70573 0.00000 0.00000 0.00000 0.00000 2.70573 R33 2.65865 0.00000 0.00000 0.00000 0.00000 2.65865 R34 2.65732 0.00000 0.00000 0.00000 0.00000 2.65732 R35 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R36 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R37 2.65768 0.00000 0.00000 0.00000 0.00000 2.65767 R38 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R39 2.65556 0.00000 0.00000 0.00000 0.00000 2.65556 R40 2.62467 0.00000 0.00000 0.00000 0.00000 2.62467 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 2.64484 0.00000 0.00000 0.00000 0.00000 2.64484 R44 2.64445 0.00000 0.00000 0.00000 0.00000 2.64445 R45 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62431 0.00000 0.00000 0.00000 0.00000 2.62431 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 2.62308 0.00000 0.00000 0.00000 0.00000 2.62308 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55935 0.00000 0.00000 0.00000 0.00000 1.55935 A2 1.86037 0.00000 0.00000 0.00000 0.00000 1.86037 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11364 0.00000 0.00000 0.00000 0.00000 2.11364 A5 2.25998 0.00000 0.00000 0.00000 0.00000 2.25998 A6 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96489 0.00000 0.00000 0.00000 0.00000 1.96489 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A11 2.15059 0.00000 0.00000 0.00000 0.00000 2.15059 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97781 0.00000 0.00000 0.00000 0.00000 1.97781 A16 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A17 1.85855 0.00000 0.00000 0.00000 0.00000 1.85855 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A20 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A21 1.91627 0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92321 0.00000 0.00000 0.00000 0.00000 1.92321 A23 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A24 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A25 1.91849 0.00000 0.00000 0.00000 0.00000 1.91849 A26 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A27 1.95026 0.00000 0.00000 0.00000 0.00000 1.95026 A28 1.93434 0.00000 0.00000 0.00000 0.00000 1.93434 A29 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A30 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A31 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A32 1.88876 0.00000 0.00000 0.00000 0.00000 1.88876 A33 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A34 1.92350 0.00000 0.00000 0.00000 0.00000 1.92350 A35 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A36 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A37 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A38 1.88829 0.00000 0.00000 0.00000 0.00000 1.88829 A39 1.98025 0.00000 0.00000 0.00000 0.00000 1.98025 A40 2.14083 0.00000 0.00000 0.00000 0.00000 2.14083 A41 2.16174 0.00000 0.00000 0.00000 0.00000 2.16174 A42 1.93140 0.00000 0.00000 0.00000 0.00000 1.93140 A43 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A44 2.24825 0.00000 0.00000 0.00000 0.00000 2.24825 A45 1.98882 0.00000 0.00000 0.00000 0.00000 1.98882 A46 2.08805 0.00000 0.00000 0.00000 0.00000 2.08805 A47 2.20625 0.00000 0.00000 0.00000 0.00000 2.20625 A48 2.11530 0.00000 0.00000 0.00000 0.00000 2.11530 A49 2.09643 0.00000 0.00000 0.00000 0.00000 2.09643 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 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A53 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A54 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A55 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A59 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A60 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A61 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A62 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A63 2.11017 0.00000 0.00000 0.00000 0.00000 2.11017 A64 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A65 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A66 2.10487 0.00000 0.00000 0.00000 0.00000 2.10487 A67 2.13954 0.00000 0.00000 0.00000 0.00000 2.13954 A68 2.03872 0.00000 0.00000 0.00000 0.00000 2.03872 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A71 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A72 2.06789 0.00000 0.00000 0.00000 0.00000 2.06789 A73 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 A76 2.10205 0.00000 0.00000 0.00000 0.00000 2.10205 A77 2.12071 0.00000 0.00000 0.00000 0.00000 2.12071 A78 2.08085 0.00000 0.00000 0.00000 0.00000 2.08085 A79 2.12036 0.00000 0.00000 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0.00000 0.00000 0.00000 -1.05612 D52 -2.10410 0.00000 0.00000 0.00000 0.00000 -2.10410 D53 1.04927 0.00000 0.00000 0.00000 0.00000 1.04927 D54 1.01132 0.00000 0.00000 0.00000 0.00000 1.01132 D55 3.10534 0.00000 0.00000 0.00000 0.00000 3.10534 D56 -1.08943 0.00000 0.00000 0.00000 0.00000 -1.08943 D57 -1.13815 0.00000 0.00000 0.00000 0.00000 -1.13815 D58 0.95586 0.00000 0.00000 0.00000 0.00000 0.95586 D59 3.04428 0.00000 0.00000 0.00000 0.00000 3.04428 D60 3.08516 0.00000 0.00000 0.00000 0.00000 3.08516 D61 -1.10401 0.00000 0.00000 0.00000 0.00000 -1.10401 D62 0.98441 0.00000 0.00000 0.00000 0.00000 0.98441 D63 2.35821 0.00000 0.00000 0.00000 0.00000 2.35821 D64 -0.81450 0.00000 0.00000 0.00000 0.00000 -0.81451 D65 -1.76610 0.00000 0.00000 0.00000 0.00000 -1.76610 D66 1.34437 0.00000 0.00000 0.00000 0.00000 1.34437 D67 0.29922 0.00000 0.00000 0.00000 0.00000 0.29922 D68 -2.87350 0.00000 0.00000 0.00000 0.00000 -2.87350 D69 -0.01151 0.00000 0.00000 0.00000 0.00000 -0.01151 D70 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D71 3.10728 0.00000 0.00000 0.00000 0.00000 3.10728 D72 -0.02112 0.00000 0.00000 0.00000 0.00000 -0.02112 D73 2.88992 0.00000 0.00000 0.00000 0.00000 2.88991 D74 -0.25357 0.00000 0.00000 0.00000 0.00000 -0.25357 D75 -0.26555 0.00000 0.00000 0.00000 0.00000 -0.26555 D76 2.87416 0.00000 0.00000 0.00000 0.00000 2.87415 D77 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D78 -0.02757 0.00000 0.00000 0.00000 0.00000 -0.02757 D79 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D80 3.11588 0.00000 0.00000 0.00000 0.00000 3.11588 D81 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D82 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D83 0.00578 0.00000 0.00000 0.00000 0.00000 0.00578 D84 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D85 0.00581 0.00000 0.00000 0.00000 0.00000 0.00581 D86 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D87 -3.11903 0.00000 0.00000 0.00000 0.00000 -3.11903 D88 0.01387 0.00000 0.00000 0.00000 0.00000 0.01387 D89 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D90 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D91 0.00574 0.00000 0.00000 0.00000 0.00000 0.00574 D92 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13276 D93 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D96 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D97 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D98 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00522 0.00000 0.00000 0.00000 0.00000 0.00522 D101 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D102 0.01211 0.00000 0.00000 0.00000 0.00000 0.01211 D103 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D106 3.13107 0.00000 0.00000 0.00000 0.00000 3.13107 D107 -3.13853 0.00000 0.00000 0.00000 0.00000 -3.13853 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D111 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D113 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 0.00088 0.00000 0.00000 0.00000 0.00000 0.00089 D116 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D117 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D123 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 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=-4.863996D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976755 7.983600 6.710723 2 9 0 -1.988890 10.824989 2.785352 3 9 0 2.389464 9.334438 -0.082515 4 8 0 1.104858 8.426924 4.472020 5 7 0 1.120622 11.248797 5.074328 6 7 0 2.167229 10.974842 5.901580 7 7 0 2.657847 12.735703 4.555116 8 7 0 -0.490618 7.369523 6.505791 9 7 0 3.756411 4.159668 12.007027 10 6 0 3.056763 11.891439 5.548933 11 6 0 1.435927 12.297844 4.284144 12 6 0 -0.094698 10.450058 5.110233 13 6 0 -0.041278 9.199882 4.173927 14 6 0 -1.346324 8.340243 4.381246 15 6 0 -1.372150 7.107537 3.453505 16 6 0 -1.471236 7.891247 5.818498 17 6 0 -2.190110 7.271929 8.072932 18 6 0 -0.870232 7.017472 7.791914 19 6 0 2.973251 4.645154 11.295238 20 6 0 0.117625 6.413976 8.703844 21 6 0 -0.128713 6.319415 10.085777 22 6 0 0.800252 5.738716 10.937604 23 6 0 2.009925 5.241963 10.420076 24 6 0 2.271128 5.336773 9.042564 25 6 0 1.332375 5.916901 8.199191 26 6 0 0.081500 9.646287 2.713626 27 6 0 1.194946 9.281230 1.948239 28 6 0 1.299568 9.704269 0.629293 29 6 0 0.332044 10.489069 0.015663 30 6 0 -0.783331 10.860821 0.765554 31 6 0 -0.885354 10.437896 2.083689 32 1 0 4.023366 11.957139 6.029847 33 1 0 0.756432 12.705463 3.549545 34 1 0 0.927330 7.981415 5.325099 35 1 0 -2.204161 8.974282 4.145732 36 1 0 -2.740638 7.068106 8.979211 37 1 0 -1.046715 6.716179 10.504987 38 1 0 0.599763 5.674235 12.001212 39 1 0 3.202942 4.954056 8.641076 40 1 0 1.532587 5.981407 7.136511 41 1 0 1.971238 8.669030 2.387158 42 1 0 0.449502 10.798545 -1.016305 43 1 0 -1.572178 11.471921 0.342138 44 1 0 -0.935335 11.089780 4.840159 45 1 0 -0.221870 10.126537 6.143436 46 1 0 -0.493544 6.482235 3.626594 47 1 0 -2.267864 6.510704 3.643511 48 1 0 -1.382260 7.413369 2.404936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945493 0.000000 3 F 8.761801 5.442094 0.000000 4 O 4.676312 4.262258 4.818463 0.000000 5 N 5.488880 3.884339 5.645153 2.885480 0.000000 6 N 6.005232 5.196793 6.208840 3.108723 1.361904 7 N 7.679705 5.326824 5.757452 4.580858 2.200802 8 N 2.569040 5.294028 7.453961 2.792823 4.437787 9 N 9.381302 12.746540 13.221339 9.056298 10.259895 10 C 7.281778 5.850924 6.220671 4.119774 2.094488 11 C 6.631195 4.018090 5.362715 3.889592 1.350669 12 C 4.117188 3.022186 5.863471 2.437072 1.454743 13 C 4.065919 2.891765 4.903459 1.414197 2.521664 14 C 2.865652 3.022206 5.905057 2.454394 3.876322 15 C 3.735200 3.827041 5.622478 2.985586 5.098139 16 C 1.752479 4.251445 7.197899 2.955708 4.306351 17 C 1.726528 6.373635 9.577983 5.015714 5.980640 18 C 2.557306 6.388602 8.831793 4.112083 5.408594 19 C 8.219828 11.628902 12.320042 8.021781 9.259593 20 C 4.001430 7.676131 9.533648 4.789042 6.128204 21 C 4.719306 8.778192 10.900722 6.121891 7.139627 22 C 6.096869 10.005434 11.700335 7.008782 8.052431 23 C 6.792853 10.268871 11.278156 6.807531 8.090114 24 C 6.323247 9.349918 9.963051 5.639068 7.212669 25 C 5.005536 8.026817 9.021289 4.499309 6.183748 26 C 5.300400 2.383484 3.639004 2.371932 3.036565 27 C 6.462831 3.636036 2.356622 2.665976 3.694492 28 C 7.630952 4.088833 1.353263 4.054143 4.709132 29 C 7.877141 3.629154 2.361311 4.970795 5.175822 30 C 6.959493 2.352497 3.621560 4.819441 4.726637 31 C 5.639767 1.363805 4.078540 3.702577 3.691262 32 H 8.078013 6.925007 6.849026 4.838071 3.136986 33 H 6.798950 3.414230 5.217515 4.390701 2.139970 34 H 4.142686 4.800059 5.762880 0.978640 3.282687 35 H 2.856139 2.306966 6.253733 3.369818 4.133993 36 H 2.457625 7.283075 10.656879 6.078568 6.901857 37 H 4.441604 8.795611 11.434937 6.629675 7.398245 38 H 6.790723 10.870302 12.752120 8.032505 8.906670 39 H 7.147941 9.783276 9.795434 5.817542 7.528713 40 H 4.952195 7.402274 8.005709 3.641842 5.671659 41 H 6.606486 4.526514 2.591711 2.270656 3.820946 42 H 8.908991 4.516531 2.603657 6.014632 6.144016 43 H 7.395951 2.561536 4.521479 5.787439 5.449272 44 H 4.161101 2.324290 6.194209 3.374718 2.075351 45 H 3.536012 3.858357 6.797717 2.728099 2.050548 46 H 4.234653 4.669396 5.495842 2.655456 5.236562 47 H 3.475592 4.407643 6.599048 3.966557 5.998217 48 H 4.626812 3.485954 4.909564 3.389084 5.300999 6 7 8 9 10 6 N 0.000000 7 N 2.270309 0.000000 8 N 4.519684 6.520265 0.000000 9 N 9.287012 11.414298 7.655326 0.000000 10 C 1.325058 1.363668 5.826423 10.098354 0.000000 11 C 2.213873 1.325984 5.738958 11.456765 2.095702 12 C 2.453149 3.620612 3.405000 10.097812 3.493099 13 C 3.318550 4.464596 2.998284 10.059009 4.328161 14 C 4.647320 5.948419 2.487614 10.083038 5.775955 15 C 5.785873 7.009328 3.187819 10.399751 6.847760 16 C 4.770104 6.489546 1.306208 8.919129 6.047890 17 C 6.116596 8.107438 2.313813 7.779742 7.432369 18 C 5.334821 7.458040 1.386419 6.880411 6.648895 19 C 8.355009 10.534975 6.508408 1.164336 9.248547 20 C 5.731934 7.976773 2.472745 5.406818 6.970982 21 C 6.667223 8.917504 3.748333 4.842509 7.859876 22 C 7.392374 9.651147 4.895594 3.517944 8.484434 23 C 7.301195 9.538013 5.108899 2.596149 8.308996 24 C 6.454797 8.662038 4.265504 3.518477 7.469024 25 C 5.617720 7.844248 2.881149 4.843906 6.759622 26 C 4.034647 4.424154 4.459988 11.400670 4.683147 27 C 4.409371 4.568289 5.221784 11.574572 4.821260 28 C 5.492194 5.142626 6.571837 12.893080 5.663418 29 C 6.184488 5.573451 7.247765 13.985007 6.325173 30 C 5.924320 5.451392 6.724966 13.852272 6.220066 31 C 4.917607 4.893071 5.396824 12.626748 5.446190 32 H 2.103949 2.155373 6.453587 9.828454 1.081626 33 H 3.243064 2.151154 6.226297 12.391912 3.154633 34 H 3.290940 5.117697 1.943971 8.201073 4.457900 35 H 5.118036 6.160764 3.328868 10.977654 6.177062 36 H 6.987243 8.990991 3.357268 7.735524 8.284998 37 H 7.046773 9.239016 4.090192 5.644634 8.257379 38 H 8.231580 10.466346 5.853425 3.501196 9.290984 39 H 6.695328 8.806034 4.902684 3.502428 7.596710 40 H 5.182878 7.317809 2.533383 5.655622 6.306504 41 H 4.207890 4.659324 4.971176 10.773257 4.643178 42 H 7.130133 6.298421 8.320093 14.987245 7.148048 43 H 6.718455 6.102412 7.482650 14.762538 6.979527 44 H 3.281117 3.962482 4.100295 11.018300 4.133021 45 H 2.546745 4.198009 2.793681 9.263473 3.770643 46 H 5.695506 7.063942 3.012816 9.679260 6.749781 47 H 6.685615 7.990261 3.476899 10.572023 7.806061 48 H 6.124499 7.019472 4.196899 11.366295 7.045762 11 12 13 14 15 11 C 0.000000 12 C 2.537627 0.000000 13 C 3.433897 1.562838 0.000000 14 C 4.838694 2.559162 1.576422 0.000000 15 C 5.959408 3.943232 2.582274 1.543028 0.000000 16 C 5.497630 2.990654 2.542030 1.510925 2.493434 17 C 7.263806 4.823779 4.851466 3.934694 4.694166 18 C 6.745750 4.424422 4.305799 3.689043 4.368275 19 C 10.492019 9.020172 8.974742 8.950737 9.297238 20 C 7.476067 5.408241 5.320402 4.953636 5.501502 21 C 8.476359 6.466792 6.576831 6.173168 6.793696 22 C 9.364549 7.546915 7.644290 7.373029 7.912316 23 C 9.368276 7.729690 7.673782 7.571738 7.965671 24 C 8.473289 6.870665 6.631324 6.620776 6.902656 25 C 7.486973 5.668131 5.372862 5.255923 5.590493 26 C 3.366267 2.533934 1.531937 2.554485 3.017577 27 C 3.822889 3.609369 2.547264 3.641845 3.685207 28 C 4.483654 4.751737 3.823180 4.789412 4.675176 29 C 4.765517 5.112561 4.369500 5.147105 5.114469 30 C 4.401206 4.418052 3.863466 4.443366 4.653915 31 C 3.699966 3.128139 2.571816 3.145061 3.633821 32 H 3.139808 4.480561 5.250546 6.680823 7.698557 33 H 1.080510 2.871763 3.649013 4.916142 5.989730 34 H 4.469208 2.680468 1.935991 2.487795 3.090977 35 H 4.931071 2.749184 2.174800 1.092409 2.157814 36 H 8.175421 5.779930 5.909464 4.970284 5.692780 37 H 8.718795 6.629597 6.874736 6.342519 7.069828 38 H 10.204142 8.412868 8.608572 8.304140 8.888537 39 H 8.719887 7.317603 6.964727 7.092830 7.244298 40 H 6.931285 5.169400 4.648928 4.630736 4.823920 41 H 4.129576 3.854256 2.743094 3.884676 3.841041 42 H 5.596042 6.160525 5.452990 6.196919 6.076278 43 H 5.026952 5.095280 4.710459 5.115937 5.363624 44 H 2.718723 1.090347 2.194292 2.817706 4.239326 45 H 3.304517 1.090113 2.184095 2.749647 4.203955 46 H 6.162510 4.254865 2.808865 2.179204 1.092205 47 H 6.900686 4.732064 3.531388 2.177315 1.092984 48 H 5.944047 4.265904 2.849420 2.183161 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.445978 0.000000 18 C 2.240325 1.373243 0.000000 19 C 7.764358 6.628989 5.716077 0.000000 20 C 3.609990 2.541609 1.473665 4.242482 0.000000 21 C 4.741592 3.034499 2.509770 3.726677 1.406898 22 C 5.999858 4.415807 3.784323 2.458801 2.431386 23 C 6.349150 5.222082 4.284271 1.431812 2.810670 24 C 5.561045 4.958594 3.775847 2.458832 2.431598 25 C 4.174443 3.776234 2.495719 3.727642 1.406192 26 C 3.889908 6.286490 5.797023 10.344933 6.806751 27 C 4.900967 7.280642 6.598340 10.584042 7.417544 28 C 6.155668 8.573324 7.951732 11.923013 8.798943 29 C 6.608585 9.034978 8.600438 12.975212 9.598794 30 C 5.901172 8.261776 8.009283 12.791430 9.143446 31 C 4.558232 6.899041 6.654574 11.545446 7.811808 32 H 6.838625 8.045662 7.173039 9.071505 7.289151 33 H 5.769517 7.659401 7.279901 11.396430 8.158289 34 H 2.450447 4.215731 3.200874 7.138556 3.811615 35 H 2.123273 4.280316 4.347771 9.831703 5.720336 36 H 3.504147 1.079799 2.216000 6.624440 2.945061 37 H 4.850173 2.744285 2.735450 4.590618 2.165902 38 H 6.886954 5.076160 4.656540 2.681577 3.413548 39 H 6.200160 5.897485 4.644299 2.681931 3.413867 40 H 3.795734 4.049790 2.697503 4.599576 2.155404 41 H 4.922364 7.183086 6.325581 9.825960 6.958568 42 H 7.671776 10.100436 9.675894 13.993128 10.668453 43 H 6.543847 8.819691 8.708272 13.683423 9.917478 44 H 3.387470 5.157642 5.029989 9.923623 6.156293 45 H 2.581283 3.968086 3.578287 8.172846 4.522616 46 H 2.783099 4.824093 4.216427 8.614037 5.114358 47 H 2.696495 4.495029 4.406749 9.460364 5.595256 48 H 3.447998 5.727024 5.425720 10.279638 6.551694 21 22 23 24 25 21 C 0.000000 22 C 1.387731 0.000000 23 C 2.417939 1.406381 0.000000 24 C 2.795195 2.432326 1.405260 0.000000 25 C 2.419918 2.795319 2.418045 1.388914 0.000000 26 C 8.090790 9.133430 9.083296 7.963783 6.750144 27 C 8.760362 9.670257 9.420822 8.188184 7.100141 28 C 10.145064 11.056049 10.783145 9.529013 8.464550 29 C 10.908964 11.919474 11.772817 10.573133 9.427381 30 C 10.388429 11.498448 11.514497 10.409309 9.174831 31 C 9.031490 10.164417 10.240884 9.187533 7.921937 32 H 8.091617 8.552388 8.271738 7.481715 6.959308 33 H 9.180818 10.154846 10.221510 9.314781 8.248363 34 H 5.151847 6.045334 5.885185 4.755993 3.561838 35 H 6.829344 8.100920 8.429479 7.565623 6.187504 36 H 2.933800 4.259165 5.289493 5.302766 4.303852 37 H 1.084383 2.133982 3.394639 3.879372 3.408168 38 H 2.148447 1.084258 2.162269 3.414812 3.879558 39 H 3.879599 3.415062 2.161254 1.084409 2.149733 40 H 3.401814 3.878598 3.399475 2.143370 1.083299 41 H 8.318607 9.114169 8.733502 7.449047 6.462360 42 H 11.985540 12.985409 12.810205 11.590087 10.465911 43 H 11.116223 12.278516 12.377749 11.318500 10.051267 44 H 7.136073 8.296083 8.602732 7.812727 6.571476 45 H 5.481324 6.578887 6.865101 6.128770 4.935873 46 H 6.471526 7.461742 7.345544 6.187747 4.956029 47 H 6.790829 7.950667 8.113632 7.150548 5.836827 48 H 7.858972 8.965169 8.970195 7.856055 6.571306 26 27 28 29 30 26 C 0.000000 27 C 1.399587 0.000000 28 C 2.414849 1.389075 0.000000 29 C 2.837614 2.436868 1.388724 0.000000 30 C 2.453163 2.794178 2.386346 1.394488 0.000000 31 C 1.399382 2.384086 2.725318 2.400293 1.388076 32 H 5.645854 5.640919 6.454493 7.207738 7.212422 33 H 3.242353 3.805502 4.222563 4.192950 3.677524 34 H 3.210455 3.628267 5.015714 5.901932 5.657455 35 H 2.779706 4.059202 5.017404 5.077833 4.123517 36 H 7.339553 8.355914 9.643327 10.074202 9.256344 37 H 8.400221 9.209911 10.581260 11.232167 10.587917 38 H 10.114596 10.697052 12.085175 12.919276 12.452054 39 H 8.178943 8.218915 9.506631 10.643128 10.620928 40 H 5.924434 6.158003 7.500526 8.512743 8.352320 41 H 2.152376 1.081697 2.147778 3.409323 3.875719 42 H 3.921162 3.412691 2.151289 1.083758 2.167666 43 H 3.419289 3.877584 3.384372 2.167636 1.083976 44 H 2.764013 4.021460 4.964456 5.024227 4.083862 45 H 3.476532 4.507947 5.735753 6.163429 5.456742 46 H 3.342965 3.674540 4.751901 5.456660 5.238468 47 H 4.026919 4.747716 5.657821 5.978979 5.423098 48 H 2.687714 3.215504 3.948839 4.255278 3.864093 31 32 33 34 35 31 C 0.000000 32 H 6.478872 0.000000 33 H 3.160072 4.169501 0.000000 34 H 4.452736 5.088073 5.049597 0.000000 35 H 2.851919 7.157473 4.800236 3.490406 0.000000 36 H 7.895935 8.851731 8.572664 5.257438 5.223393 37 H 9.208445 8.555715 9.354198 5.685852 6.846812 38 H 11.102040 9.319504 10.995153 7.071129 8.969998 39 H 9.475547 7.518962 9.591320 5.033788 8.099821 40 H 7.158054 6.567957 7.660396 2.765426 5.644940 41 H 3.373588 5.319029 4.372606 3.192813 4.540894 42 H 3.394388 7.985180 4.957573 6.955426 6.084118 43 H 2.138676 7.993470 4.151085 6.577315 4.594010 44 H 2.832945 5.172657 2.671739 3.656040 2.562710 45 H 4.125373 4.624504 3.786318 2.567467 3.041051 46 H 4.263956 7.493508 6.347987 2.674199 3.066923 47 H 4.446033 8.656663 6.894217 3.898717 2.515055 48 H 3.081863 7.937671 5.821546 3.766197 2.478376 36 37 38 39 40 36 H 0.000000 37 H 2.306777 0.000000 38 H 4.715256 2.456670 0.000000 39 H 6.317412 4.963752 4.311115 0.000000 40 H 4.778798 4.305731 4.962845 2.471691 0.000000 41 H 8.259533 8.878108 10.162666 7.377643 5.474676 42 H 11.135686 12.314404 13.990600 11.619144 9.531333 43 H 9.765138 11.232839 13.200928 11.582604 9.270858 44 H 6.046878 7.157588 9.108532 8.319821 6.120404 45 H 4.872352 5.597681 7.403487 6.687459 4.609384 46 H 5.834654 6.904565 8.484244 6.414388 4.083570 47 H 5.385528 6.972323 8.875479 7.571561 5.188895 48 H 6.722016 8.136922 9.951960 8.121684 5.738871 41 42 43 44 45 41 H 0.000000 42 H 4.293493 0.000000 43 H 4.959244 2.527052 0.000000 44 H 4.508371 6.025011 4.558924 0.000000 45 H 4.587338 7.222481 6.106426 1.770707 0.000000 46 H 3.520429 6.409086 6.070261 4.785122 4.437255 47 H 4.920038 6.890830 5.999726 4.916863 4.848708 48 H 3.580914 5.149724 4.556649 4.432387 4.762790 46 47 48 46 H 0.000000 47 H 1.774629 0.000000 48 H 1.774620 1.770075 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268543 0.0712023 0.0648103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9973741268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3698. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3618 1043. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3698. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3694 3692. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445360 A.U. after 2 cycles NFock= 2 Conv=0.24D-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 0.000000228 0.000002371 0.000001573 2 9 0.000000433 0.000002229 0.000001542 3 9 -0.000002218 -0.000000707 -0.000000906 4 8 -0.000000588 -0.000000431 -0.000000433 5 7 0.000001918 -0.000000630 0.000000093 6 7 0.000002105 -0.000001463 -0.000000577 7 7 0.000002903 -0.000001720 -0.000000424 8 7 -0.000000371 0.000000440 0.000000278 9 7 -0.000000065 -0.000003681 -0.000002446 10 6 0.000002638 -0.000002068 -0.000000919 11 6 0.000002303 -0.000000648 0.000000027 12 6 0.000001330 0.000000392 0.000000517 13 6 -0.000000124 0.000000502 0.000000300 14 6 -0.000000669 0.000001487 0.000000861 15 6 -0.000002121 0.000001645 0.000000647 16 6 -0.000000335 0.000001367 0.000000800 17 6 0.000000401 0.000001529 0.000001085 18 6 0.000000060 0.000000564 0.000000420 19 6 0.000000047 -0.000003023 -0.000001881 20 6 -0.000000006 -0.000000326 -0.000000246 21 6 0.000000654 -0.000000366 -0.000000180 22 6 0.000000588 -0.000001209 -0.000000668 23 6 -0.000000046 -0.000002068 -0.000001402 24 6 -0.000000644 -0.000002062 -0.000001537 25 6 -0.000000681 -0.000001192 -0.000000894 26 6 -0.000000474 0.000000586 0.000000325 27 6 -0.000001184 -0.000000109 -0.000000357 28 6 -0.000001542 -0.000000002 -0.000000282 29 6 -0.000001201 0.000000847 0.000000296 30 6 -0.000000575 0.000001623 0.000000898 31 6 -0.000000312 0.000001490 0.000000976 32 1 0.000002941 -0.000002957 -0.000001340 33 1 0.000002236 -0.000000007 0.000000410 34 1 -0.000000497 -0.000000448 -0.000000381 35 1 -0.000000330 0.000002192 0.000001352 36 1 0.000000653 0.000001827 0.000001342 37 1 0.000001165 0.000000273 0.000000426 38 1 0.000001125 -0.000001245 -0.000000567 39 1 -0.000001139 -0.000002734 -0.000002025 40 1 -0.000001111 -0.000001196 -0.000001017 41 1 -0.000001462 -0.000000775 -0.000000813 42 1 -0.000001542 0.000000940 0.000000302 43 1 -0.000000331 0.000002297 0.000001435 44 1 0.000001668 0.000001090 0.000001044 45 1 0.000001595 0.000000326 0.000000545 46 1 -0.000002507 0.000000927 0.000000104 47 1 -0.000002496 0.000002300 0.000001011 48 1 -0.000002419 0.000001821 0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001341 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 0.000000104 RMS 0.000000016 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 26 29 Trust test= 0.00D+00 RLast= 7.16D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00143 0.00211 0.00231 0.00390 0.00454 Eigenvalues --- 0.00651 0.00833 0.00946 0.01329 0.01573 Eigenvalues --- 0.01709 0.01776 0.01931 0.01981 0.02021 Eigenvalues --- 0.02082 0.02089 0.02114 0.02120 0.02136 Eigenvalues --- 0.02140 0.02161 0.02162 0.02185 0.02190 Eigenvalues --- 0.02196 0.02217 0.02227 0.02238 0.02356 Eigenvalues --- 0.02432 0.02726 0.03165 0.04317 0.04780 Eigenvalues --- 0.04861 0.05021 0.05197 0.05492 0.05548 Eigenvalues --- 0.05763 0.05932 0.06624 0.06971 0.07116 Eigenvalues --- 0.07501 0.07917 0.08405 0.09671 0.11743 Eigenvalues --- 0.14496 0.14714 0.15279 0.15863 0.15961 Eigenvalues --- 0.15976 0.15998 0.16005 0.16010 0.16019 Eigenvalues --- 0.16023 0.16053 0.16204 0.17003 0.18156 Eigenvalues --- 0.18941 0.19711 0.20485 0.21409 0.21944 Eigenvalues --- 0.22053 0.22792 0.23010 0.23228 0.23462 Eigenvalues --- 0.23831 0.24312 0.24385 0.24815 0.24869 Eigenvalues --- 0.24992 0.25248 0.25387 0.25765 0.26385 Eigenvalues --- 0.27148 0.27944 0.28120 0.29403 0.30085 Eigenvalues --- 0.32007 0.33273 0.33982 0.34276 0.34326 Eigenvalues --- 0.34455 0.34615 0.34829 0.35059 0.35332 Eigenvalues --- 0.35362 0.35385 0.35456 0.35468 0.35515 Eigenvalues --- 0.35724 0.35956 0.36008 0.36101 0.36907 Eigenvalues --- 0.37486 0.38543 0.39166 0.40965 0.41577 Eigenvalues --- 0.42567 0.43182 0.44254 0.44579 0.44918 Eigenvalues --- 0.46119 0.46240 0.46733 0.46905 0.47213 Eigenvalues --- 0.47475 0.48251 0.48729 0.49669 0.51411 Eigenvalues --- 0.51610 0.52784 0.53407 0.54141 0.57859 Eigenvalues --- 0.63322 0.66434 1.26020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.14987715D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.77230 0.23067 -0.18968 0.04935 0.13736 Iteration 1 RMS(Cart)= 0.00000105 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 3.31171 0.00000 0.00000 0.00000 0.00000 3.31171 R2 3.26267 0.00000 0.00000 0.00000 0.00000 3.26267 R3 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R4 2.55730 0.00000 0.00000 0.00000 0.00000 2.55730 R5 2.67244 0.00000 0.00000 0.00000 0.00000 2.67244 R6 1.84936 0.00000 0.00000 0.00000 0.00000 1.84936 R7 2.57363 0.00000 0.00000 0.00000 0.00000 2.57363 R8 2.55239 0.00000 0.00000 0.00000 0.00000 2.55239 R9 2.74907 0.00000 0.00000 0.00000 0.00000 2.74907 R10 2.50400 0.00000 0.00000 0.00000 0.00000 2.50400 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50575 0.00000 0.00000 0.00000 0.00000 2.50575 R13 2.46838 0.00000 0.00000 0.00000 0.00000 2.46838 R14 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R15 2.20028 0.00000 0.00000 0.00000 0.00000 2.20028 R16 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95334 0.00000 0.00000 0.00000 0.00000 2.95334 R19 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97901 0.00000 0.00000 0.00000 0.00000 2.97901 R22 2.89494 0.00000 0.00000 0.00000 0.00000 2.89494 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85523 R25 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R26 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59505 0.00000 0.00000 0.00000 0.00000 2.59505 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78482 0.00000 0.00000 0.00000 0.00000 2.78482 R32 2.70573 0.00000 0.00000 0.00000 0.00000 2.70573 R33 2.65865 0.00000 0.00000 0.00000 0.00000 2.65865 R34 2.65732 0.00000 0.00000 0.00000 0.00000 2.65732 R35 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R36 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R37 2.65767 0.00000 0.00000 0.00000 0.00000 2.65767 R38 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R39 2.65556 0.00000 0.00000 0.00000 0.00000 2.65556 R40 2.62467 0.00000 0.00000 0.00000 0.00000 2.62467 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 2.64484 0.00000 0.00000 0.00000 0.00000 2.64484 R44 2.64445 0.00000 0.00000 0.00000 0.00000 2.64445 R45 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62431 0.00000 0.00000 0.00000 0.00000 2.62431 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 2.62308 0.00000 0.00000 0.00000 0.00000 2.62308 R51 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55935 0.00000 0.00000 0.00000 0.00000 1.55935 A2 1.86037 0.00000 0.00000 0.00000 0.00000 1.86037 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11364 0.00000 0.00000 0.00000 0.00000 2.11364 A5 2.25998 0.00000 0.00000 0.00000 0.00000 2.25998 A6 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96489 0.00000 0.00000 0.00000 0.00000 1.96489 A9 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A10 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A11 2.15059 0.00000 0.00000 0.00000 0.00000 2.15059 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97781 0.00000 0.00000 0.00000 0.00000 1.97781 A16 1.89214 0.00000 0.00000 0.00000 0.00000 1.89214 A17 1.85855 0.00000 0.00000 0.00000 0.00000 1.85855 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A20 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A21 1.91627 0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92321 0.00000 0.00000 0.00000 0.00000 1.92321 A23 1.87051 0.00000 0.00000 0.00000 0.00000 1.87051 A24 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A25 1.91849 0.00000 0.00000 0.00000 0.00000 1.91849 A26 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A27 1.95026 0.00000 0.00000 0.00000 0.00000 1.95026 A28 1.93434 0.00000 0.00000 0.00000 0.00000 1.93434 A29 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A30 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A31 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A32 1.88876 0.00000 0.00000 0.00000 0.00000 1.88876 A33 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A34 1.92350 0.00000 0.00000 0.00000 0.00000 1.92350 A35 1.93227 0.00000 0.00000 0.00000 0.00000 1.93227 A36 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A37 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A38 1.88829 0.00000 0.00000 0.00000 0.00000 1.88829 A39 1.98025 0.00000 0.00000 0.00000 0.00000 1.98025 A40 2.14083 0.00000 0.00000 0.00000 0.00000 2.14083 A41 2.16174 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0.00000 0.00000 0.00000 0.00000 -3.13991 D71 3.10728 0.00000 0.00000 0.00000 0.00000 3.10728 D72 -0.02112 0.00000 0.00000 0.00000 0.00000 -0.02112 D73 2.88991 0.00000 0.00000 0.00000 0.00000 2.88991 D74 -0.25357 0.00000 0.00000 0.00000 0.00000 -0.25357 D75 -0.26555 0.00000 0.00000 0.00000 0.00000 -0.26555 D76 2.87415 0.00000 0.00000 0.00000 0.00000 2.87415 D77 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D78 -0.02757 0.00000 0.00000 0.00000 0.00000 -0.02757 D79 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D80 3.11588 0.00000 0.00000 0.00000 0.00000 3.11588 D81 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D82 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D83 0.00578 0.00000 0.00000 0.00000 0.00000 0.00578 D84 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D85 0.00581 0.00000 0.00000 0.00000 0.00000 0.00581 D86 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D87 -3.11903 0.00000 0.00000 0.00000 0.00000 -3.11903 D88 0.01387 0.00000 0.00000 0.00000 0.00000 0.01387 D89 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D90 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D91 0.00574 0.00000 0.00000 0.00000 0.00000 0.00574 D92 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13276 D93 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D96 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D97 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D98 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00522 0.00000 0.00000 0.00000 0.00000 0.00522 D101 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D102 0.01211 0.00000 0.00000 0.00000 0.00000 0.01211 D103 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D106 3.13107 0.00000 0.00000 0.00000 0.00000 3.13107 D107 -3.13853 0.00000 0.00000 0.00000 0.00000 -3.13853 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D111 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D113 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D116 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D117 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D123 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 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 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-8.264456D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7525 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7265 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3638 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3533 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4142 -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) 1.4547 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3251 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3637 -DE/DX = 0.0 ! ! R12 R(7,11) 1.326 -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) 1.5628 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0903 -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) 1.4318 -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) 1.4053 -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) 89.3441 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.5912 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4023 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.1025 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4875 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.421 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3606 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.5801 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2038 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5751 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2195 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.6122 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9522 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.4323 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.3203 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.4114 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4872 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3218 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5369 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.5992 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7941 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.1917 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1723 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2159 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.9213 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5249 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.7419 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8295 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.7724 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4597 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.718 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2182 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.4033 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.2083 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7107 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6066 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6553 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.191 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4597 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6604 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.8587 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.661 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.5114 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.815 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9508 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6364 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4086 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1975 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1165 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6859 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9207 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2228 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8495 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8484 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2147 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.935 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0663 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1472 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7863 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.853 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9229 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2238 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9041 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3836 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.7104 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6004 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.5863 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.8101 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9828 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7791 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.238 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4811 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8903 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6286 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.0532 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4388 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5079 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2237 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4875 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2888 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2106 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.4877 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.3015 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9908 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0136 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0578 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.4436 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3392 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4789 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.177 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.1584 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.4666 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0019 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 179.0797 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.0358 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.4165 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -179.0126 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.6066 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -87.9764 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 149.1975 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 32.5123 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 90.8965 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -31.9296 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -148.6148 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.0327 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5911 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0534 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6037 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.0514 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4056 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4396 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8031 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.718 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9818 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.1681 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.0937 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.49 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.9316 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.1427 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.2736 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.576 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.3497 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.766 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.8827 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.4925 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.7353 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.4343 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.1905 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0523 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.3846 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.7599 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.9973 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.4605 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7857 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.8141 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5111 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.5562 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1185 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.9446 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.9229 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4196 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.2114 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.7669 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4244 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7665 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.2552 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.4023 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.1155 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.6677 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.19 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.0268 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.1438 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.6394 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6593 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9035 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.0339 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2103 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 165.5799 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -14.5284 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -15.2148 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 164.6769 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3936 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.5798 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.4996 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.5269 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5636 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0637 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3309 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8307 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3327 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8346 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.707 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.7949 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8322 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0093 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3288 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4941 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.998 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2056 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1753 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9717 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0017 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.4965 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7975 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2993 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.3571 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6937 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0059 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9433 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.4753 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.397 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8246 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0478 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9517 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0555 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0993 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.8935 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9565 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0393 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0507 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9535 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0026 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.967 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9931 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0372 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8218 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0526 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2079 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9177 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976755 7.983600 6.710723 2 9 0 -1.988890 10.824989 2.785352 3 9 0 2.389464 9.334438 -0.082515 4 8 0 1.104858 8.426924 4.472020 5 7 0 1.120622 11.248797 5.074328 6 7 0 2.167229 10.974842 5.901580 7 7 0 2.657847 12.735703 4.555116 8 7 0 -0.490618 7.369523 6.505791 9 7 0 3.756411 4.159668 12.007027 10 6 0 3.056763 11.891439 5.548933 11 6 0 1.435927 12.297844 4.284144 12 6 0 -0.094698 10.450058 5.110233 13 6 0 -0.041278 9.199882 4.173927 14 6 0 -1.346324 8.340243 4.381246 15 6 0 -1.372150 7.107537 3.453505 16 6 0 -1.471236 7.891247 5.818498 17 6 0 -2.190110 7.271929 8.072932 18 6 0 -0.870232 7.017472 7.791914 19 6 0 2.973251 4.645154 11.295238 20 6 0 0.117625 6.413976 8.703844 21 6 0 -0.128713 6.319415 10.085777 22 6 0 0.800252 5.738716 10.937604 23 6 0 2.009925 5.241963 10.420076 24 6 0 2.271128 5.336773 9.042564 25 6 0 1.332375 5.916901 8.199191 26 6 0 0.081500 9.646287 2.713626 27 6 0 1.194946 9.281230 1.948239 28 6 0 1.299568 9.704269 0.629293 29 6 0 0.332044 10.489069 0.015663 30 6 0 -0.783331 10.860821 0.765554 31 6 0 -0.885354 10.437896 2.083689 32 1 0 4.023366 11.957139 6.029847 33 1 0 0.756432 12.705463 3.549545 34 1 0 0.927330 7.981415 5.325099 35 1 0 -2.204161 8.974282 4.145732 36 1 0 -2.740638 7.068106 8.979211 37 1 0 -1.046715 6.716179 10.504987 38 1 0 0.599763 5.674235 12.001212 39 1 0 3.202942 4.954056 8.641076 40 1 0 1.532587 5.981407 7.136511 41 1 0 1.971238 8.669030 2.387158 42 1 0 0.449502 10.798545 -1.016305 43 1 0 -1.572178 11.471921 0.342138 44 1 0 -0.935335 11.089780 4.840159 45 1 0 -0.221870 10.126537 6.143436 46 1 0 -0.493544 6.482235 3.626594 47 1 0 -2.267864 6.510704 3.643511 48 1 0 -1.382260 7.413369 2.404936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945493 0.000000 3 F 8.761801 5.442094 0.000000 4 O 4.676312 4.262258 4.818463 0.000000 5 N 5.488880 3.884339 5.645153 2.885480 0.000000 6 N 6.005232 5.196793 6.208840 3.108723 1.361904 7 N 7.679705 5.326824 5.757452 4.580858 2.200802 8 N 2.569040 5.294028 7.453961 2.792823 4.437787 9 N 9.381302 12.746540 13.221339 9.056298 10.259895 10 C 7.281778 5.850924 6.220671 4.119774 2.094488 11 C 6.631195 4.018090 5.362715 3.889592 1.350669 12 C 4.117188 3.022186 5.863471 2.437072 1.454743 13 C 4.065919 2.891765 4.903459 1.414197 2.521664 14 C 2.865652 3.022206 5.905057 2.454394 3.876322 15 C 3.735200 3.827041 5.622478 2.985586 5.098139 16 C 1.752479 4.251445 7.197899 2.955708 4.306351 17 C 1.726528 6.373635 9.577983 5.015714 5.980640 18 C 2.557306 6.388602 8.831793 4.112083 5.408594 19 C 8.219828 11.628902 12.320042 8.021781 9.259593 20 C 4.001430 7.676131 9.533648 4.789042 6.128204 21 C 4.719306 8.778192 10.900722 6.121891 7.139627 22 C 6.096869 10.005434 11.700335 7.008782 8.052431 23 C 6.792853 10.268871 11.278156 6.807531 8.090114 24 C 6.323247 9.349918 9.963051 5.639068 7.212669 25 C 5.005536 8.026817 9.021289 4.499309 6.183748 26 C 5.300400 2.383484 3.639004 2.371932 3.036565 27 C 6.462831 3.636036 2.356622 2.665976 3.694492 28 C 7.630952 4.088833 1.353263 4.054143 4.709132 29 C 7.877141 3.629154 2.361311 4.970795 5.175822 30 C 6.959493 2.352497 3.621560 4.819441 4.726637 31 C 5.639767 1.363805 4.078540 3.702577 3.691262 32 H 8.078013 6.925007 6.849026 4.838071 3.136986 33 H 6.798950 3.414230 5.217515 4.390701 2.139970 34 H 4.142686 4.800059 5.762880 0.978640 3.282687 35 H 2.856139 2.306966 6.253733 3.369818 4.133993 36 H 2.457625 7.283075 10.656879 6.078568 6.901857 37 H 4.441604 8.795611 11.434937 6.629675 7.398245 38 H 6.790723 10.870302 12.752120 8.032505 8.906670 39 H 7.147941 9.783276 9.795434 5.817542 7.528713 40 H 4.952195 7.402274 8.005709 3.641842 5.671659 41 H 6.606486 4.526514 2.591711 2.270656 3.820946 42 H 8.908991 4.516531 2.603657 6.014632 6.144016 43 H 7.395951 2.561536 4.521479 5.787439 5.449272 44 H 4.161101 2.324290 6.194209 3.374718 2.075351 45 H 3.536012 3.858357 6.797717 2.728099 2.050548 46 H 4.234653 4.669396 5.495842 2.655456 5.236562 47 H 3.475592 4.407643 6.599048 3.966557 5.998217 48 H 4.626812 3.485954 4.909564 3.389084 5.300999 6 7 8 9 10 6 N 0.000000 7 N 2.270309 0.000000 8 N 4.519684 6.520265 0.000000 9 N 9.287012 11.414298 7.655326 0.000000 10 C 1.325058 1.363668 5.826423 10.098354 0.000000 11 C 2.213873 1.325984 5.738958 11.456765 2.095702 12 C 2.453149 3.620612 3.405000 10.097812 3.493099 13 C 3.318550 4.464596 2.998284 10.059009 4.328161 14 C 4.647320 5.948419 2.487614 10.083038 5.775955 15 C 5.785873 7.009328 3.187819 10.399751 6.847760 16 C 4.770104 6.489546 1.306208 8.919129 6.047890 17 C 6.116596 8.107438 2.313813 7.779742 7.432369 18 C 5.334821 7.458040 1.386419 6.880411 6.648895 19 C 8.355009 10.534975 6.508408 1.164336 9.248547 20 C 5.731934 7.976773 2.472745 5.406818 6.970982 21 C 6.667223 8.917504 3.748333 4.842509 7.859876 22 C 7.392374 9.651147 4.895594 3.517944 8.484434 23 C 7.301195 9.538013 5.108899 2.596149 8.308996 24 C 6.454797 8.662038 4.265504 3.518477 7.469024 25 C 5.617720 7.844248 2.881149 4.843906 6.759622 26 C 4.034647 4.424154 4.459988 11.400670 4.683147 27 C 4.409371 4.568289 5.221784 11.574572 4.821260 28 C 5.492194 5.142626 6.571837 12.893080 5.663418 29 C 6.184488 5.573451 7.247765 13.985007 6.325173 30 C 5.924320 5.451392 6.724966 13.852272 6.220066 31 C 4.917607 4.893071 5.396824 12.626748 5.446190 32 H 2.103949 2.155373 6.453587 9.828454 1.081626 33 H 3.243064 2.151154 6.226297 12.391912 3.154633 34 H 3.290940 5.117697 1.943971 8.201073 4.457900 35 H 5.118036 6.160764 3.328868 10.977654 6.177062 36 H 6.987243 8.990991 3.357268 7.735524 8.284998 37 H 7.046773 9.239016 4.090192 5.644634 8.257379 38 H 8.231580 10.466346 5.853425 3.501196 9.290984 39 H 6.695328 8.806034 4.902684 3.502428 7.596710 40 H 5.182878 7.317809 2.533383 5.655622 6.306504 41 H 4.207890 4.659324 4.971176 10.773257 4.643178 42 H 7.130133 6.298421 8.320093 14.987245 7.148048 43 H 6.718455 6.102412 7.482650 14.762538 6.979527 44 H 3.281117 3.962482 4.100295 11.018300 4.133021 45 H 2.546745 4.198009 2.793681 9.263473 3.770643 46 H 5.695506 7.063942 3.012816 9.679260 6.749781 47 H 6.685615 7.990261 3.476899 10.572023 7.806061 48 H 6.124499 7.019472 4.196899 11.366295 7.045762 11 12 13 14 15 11 C 0.000000 12 C 2.537627 0.000000 13 C 3.433897 1.562838 0.000000 14 C 4.838694 2.559162 1.576422 0.000000 15 C 5.959408 3.943232 2.582274 1.543028 0.000000 16 C 5.497630 2.990654 2.542030 1.510925 2.493434 17 C 7.263806 4.823779 4.851466 3.934694 4.694166 18 C 6.745750 4.424422 4.305799 3.689043 4.368275 19 C 10.492019 9.020172 8.974742 8.950737 9.297238 20 C 7.476067 5.408241 5.320402 4.953636 5.501502 21 C 8.476359 6.466792 6.576831 6.173168 6.793696 22 C 9.364549 7.546915 7.644290 7.373029 7.912316 23 C 9.368276 7.729690 7.673782 7.571738 7.965671 24 C 8.473289 6.870665 6.631324 6.620776 6.902656 25 C 7.486973 5.668131 5.372862 5.255923 5.590493 26 C 3.366267 2.533934 1.531937 2.554485 3.017577 27 C 3.822889 3.609369 2.547264 3.641845 3.685207 28 C 4.483654 4.751737 3.823180 4.789412 4.675176 29 C 4.765517 5.112561 4.369500 5.147105 5.114469 30 C 4.401206 4.418052 3.863466 4.443366 4.653915 31 C 3.699966 3.128139 2.571816 3.145061 3.633821 32 H 3.139808 4.480561 5.250546 6.680823 7.698557 33 H 1.080510 2.871763 3.649013 4.916142 5.989730 34 H 4.469208 2.680468 1.935991 2.487795 3.090977 35 H 4.931071 2.749184 2.174800 1.092409 2.157814 36 H 8.175421 5.779930 5.909464 4.970284 5.692780 37 H 8.718795 6.629597 6.874736 6.342519 7.069828 38 H 10.204142 8.412868 8.608572 8.304140 8.888537 39 H 8.719887 7.317603 6.964727 7.092830 7.244298 40 H 6.931285 5.169400 4.648928 4.630736 4.823920 41 H 4.129576 3.854256 2.743094 3.884676 3.841041 42 H 5.596042 6.160525 5.452990 6.196919 6.076278 43 H 5.026952 5.095280 4.710459 5.115937 5.363624 44 H 2.718723 1.090347 2.194292 2.817706 4.239326 45 H 3.304517 1.090113 2.184095 2.749647 4.203955 46 H 6.162510 4.254865 2.808865 2.179204 1.092205 47 H 6.900686 4.732064 3.531388 2.177315 1.092984 48 H 5.944047 4.265904 2.849420 2.183161 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.445978 0.000000 18 C 2.240325 1.373243 0.000000 19 C 7.764358 6.628989 5.716077 0.000000 20 C 3.609990 2.541609 1.473665 4.242482 0.000000 21 C 4.741592 3.034499 2.509770 3.726677 1.406898 22 C 5.999858 4.415807 3.784323 2.458801 2.431386 23 C 6.349150 5.222082 4.284271 1.431812 2.810670 24 C 5.561045 4.958594 3.775847 2.458832 2.431598 25 C 4.174443 3.776234 2.495719 3.727642 1.406192 26 C 3.889908 6.286490 5.797023 10.344933 6.806751 27 C 4.900967 7.280642 6.598340 10.584042 7.417544 28 C 6.155668 8.573324 7.951732 11.923013 8.798943 29 C 6.608585 9.034978 8.600438 12.975212 9.598794 30 C 5.901172 8.261776 8.009283 12.791430 9.143446 31 C 4.558232 6.899041 6.654574 11.545446 7.811808 32 H 6.838625 8.045662 7.173039 9.071505 7.289151 33 H 5.769517 7.659401 7.279901 11.396430 8.158289 34 H 2.450447 4.215731 3.200874 7.138556 3.811615 35 H 2.123273 4.280316 4.347771 9.831703 5.720336 36 H 3.504147 1.079799 2.216000 6.624440 2.945061 37 H 4.850173 2.744285 2.735450 4.590618 2.165902 38 H 6.886954 5.076160 4.656540 2.681577 3.413548 39 H 6.200160 5.897485 4.644299 2.681931 3.413867 40 H 3.795734 4.049790 2.697503 4.599576 2.155404 41 H 4.922364 7.183086 6.325581 9.825960 6.958568 42 H 7.671776 10.100436 9.675894 13.993128 10.668453 43 H 6.543847 8.819691 8.708272 13.683423 9.917478 44 H 3.387470 5.157642 5.029989 9.923623 6.156293 45 H 2.581283 3.968086 3.578287 8.172846 4.522616 46 H 2.783099 4.824093 4.216427 8.614037 5.114358 47 H 2.696495 4.495029 4.406749 9.460364 5.595256 48 H 3.447998 5.727024 5.425720 10.279638 6.551694 21 22 23 24 25 21 C 0.000000 22 C 1.387731 0.000000 23 C 2.417939 1.406381 0.000000 24 C 2.795195 2.432326 1.405260 0.000000 25 C 2.419918 2.795319 2.418045 1.388914 0.000000 26 C 8.090790 9.133430 9.083296 7.963783 6.750144 27 C 8.760362 9.670257 9.420822 8.188184 7.100141 28 C 10.145064 11.056049 10.783145 9.529013 8.464550 29 C 10.908964 11.919474 11.772817 10.573133 9.427381 30 C 10.388429 11.498448 11.514497 10.409309 9.174831 31 C 9.031490 10.164417 10.240884 9.187533 7.921937 32 H 8.091617 8.552388 8.271738 7.481715 6.959308 33 H 9.180818 10.154846 10.221510 9.314781 8.248363 34 H 5.151847 6.045334 5.885185 4.755993 3.561838 35 H 6.829344 8.100920 8.429479 7.565623 6.187504 36 H 2.933800 4.259165 5.289493 5.302766 4.303852 37 H 1.084383 2.133982 3.394639 3.879372 3.408168 38 H 2.148447 1.084258 2.162269 3.414812 3.879558 39 H 3.879599 3.415062 2.161254 1.084409 2.149733 40 H 3.401814 3.878598 3.399475 2.143370 1.083299 41 H 8.318607 9.114169 8.733502 7.449047 6.462360 42 H 11.985540 12.985409 12.810205 11.590087 10.465911 43 H 11.116223 12.278516 12.377749 11.318500 10.051267 44 H 7.136073 8.296083 8.602732 7.812727 6.571476 45 H 5.481324 6.578887 6.865101 6.128770 4.935873 46 H 6.471526 7.461742 7.345544 6.187747 4.956029 47 H 6.790829 7.950667 8.113632 7.150548 5.836827 48 H 7.858972 8.965169 8.970195 7.856055 6.571306 26 27 28 29 30 26 C 0.000000 27 C 1.399587 0.000000 28 C 2.414849 1.389075 0.000000 29 C 2.837614 2.436868 1.388724 0.000000 30 C 2.453163 2.794178 2.386346 1.394488 0.000000 31 C 1.399382 2.384086 2.725318 2.400293 1.388076 32 H 5.645854 5.640919 6.454493 7.207738 7.212422 33 H 3.242353 3.805502 4.222563 4.192950 3.677524 34 H 3.210455 3.628267 5.015714 5.901932 5.657455 35 H 2.779706 4.059202 5.017404 5.077833 4.123517 36 H 7.339553 8.355914 9.643327 10.074202 9.256344 37 H 8.400221 9.209911 10.581260 11.232167 10.587917 38 H 10.114596 10.697052 12.085175 12.919276 12.452054 39 H 8.178943 8.218915 9.506631 10.643128 10.620928 40 H 5.924434 6.158003 7.500526 8.512743 8.352320 41 H 2.152376 1.081697 2.147778 3.409323 3.875719 42 H 3.921162 3.412691 2.151289 1.083758 2.167666 43 H 3.419289 3.877584 3.384372 2.167636 1.083976 44 H 2.764013 4.021460 4.964456 5.024227 4.083862 45 H 3.476532 4.507947 5.735753 6.163429 5.456742 46 H 3.342965 3.674540 4.751901 5.456660 5.238468 47 H 4.026919 4.747716 5.657821 5.978979 5.423098 48 H 2.687714 3.215504 3.948839 4.255278 3.864093 31 32 33 34 35 31 C 0.000000 32 H 6.478872 0.000000 33 H 3.160072 4.169501 0.000000 34 H 4.452736 5.088073 5.049597 0.000000 35 H 2.851919 7.157473 4.800236 3.490406 0.000000 36 H 7.895935 8.851731 8.572664 5.257438 5.223393 37 H 9.208445 8.555715 9.354198 5.685852 6.846812 38 H 11.102040 9.319504 10.995153 7.071129 8.969998 39 H 9.475547 7.518962 9.591320 5.033788 8.099821 40 H 7.158054 6.567957 7.660396 2.765426 5.644940 41 H 3.373588 5.319029 4.372606 3.192813 4.540894 42 H 3.394388 7.985180 4.957573 6.955426 6.084118 43 H 2.138676 7.993470 4.151085 6.577315 4.594010 44 H 2.832945 5.172657 2.671739 3.656040 2.562710 45 H 4.125373 4.624504 3.786318 2.567467 3.041051 46 H 4.263956 7.493508 6.347987 2.674199 3.066923 47 H 4.446033 8.656663 6.894217 3.898717 2.515055 48 H 3.081863 7.937671 5.821546 3.766197 2.478376 36 37 38 39 40 36 H 0.000000 37 H 2.306777 0.000000 38 H 4.715256 2.456670 0.000000 39 H 6.317412 4.963752 4.311115 0.000000 40 H 4.778798 4.305731 4.962845 2.471691 0.000000 41 H 8.259533 8.878108 10.162666 7.377643 5.474676 42 H 11.135686 12.314404 13.990600 11.619144 9.531333 43 H 9.765138 11.232839 13.200928 11.582604 9.270858 44 H 6.046878 7.157588 9.108532 8.319821 6.120404 45 H 4.872352 5.597681 7.403487 6.687459 4.609384 46 H 5.834654 6.904565 8.484244 6.414388 4.083570 47 H 5.385528 6.972323 8.875479 7.571561 5.188895 48 H 6.722016 8.136922 9.951960 8.121684 5.738871 41 42 43 44 45 41 H 0.000000 42 H 4.293493 0.000000 43 H 4.959244 2.527052 0.000000 44 H 4.508371 6.025011 4.558924 0.000000 45 H 4.587338 7.222481 6.106426 1.770707 0.000000 46 H 3.520429 6.409086 6.070261 4.785122 4.437255 47 H 4.920038 6.890830 5.999726 4.916863 4.848708 48 H 3.580914 5.149724 4.556649 4.432387 4.762790 46 47 48 46 H 0.000000 47 H 1.774629 0.000000 48 H 1.774620 1.770075 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268543 0.0712023 0.0648103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93138 -24.72255 -24.71095 -19.15151 -14.42711 Alpha occ. eigenvalues -- -14.36158 -14.35838 -14.34525 -14.33066 -10.28354 Alpha occ. eigenvalues -- -10.27972 -10.27668 -10.27355 -10.25665 -10.24572 Alpha occ. eigenvalues -- -10.24196 -10.24016 -10.24001 -10.23658 -10.23373 Alpha occ. eigenvalues -- -10.22719 -10.22267 -10.22068 -10.21840 -10.21798 Alpha occ. eigenvalues -- -10.21148 -10.21112 -10.20944 -10.20856 -10.20600 Alpha occ. eigenvalues -- -10.18610 -7.99253 -5.95635 -5.95269 -5.94991 Alpha occ. eigenvalues -- -1.22998 -1.22172 -1.08012 -1.03672 -0.98428 Alpha occ. eigenvalues -- -0.91632 -0.90712 -0.88107 -0.87936 -0.84692 Alpha occ. eigenvalues -- -0.82698 -0.81552 -0.80210 -0.77898 -0.76881 Alpha occ. eigenvalues -- -0.75870 -0.74299 -0.73401 -0.67667 -0.66353 Alpha occ. eigenvalues -- -0.64800 -0.63456 -0.62999 -0.62752 -0.60780 Alpha occ. eigenvalues -- -0.59695 -0.59378 -0.56431 -0.56231 -0.54537 Alpha occ. eigenvalues -- -0.53926 -0.53565 -0.52366 -0.51666 -0.50011 Alpha occ. eigenvalues -- -0.49036 -0.48192 -0.47835 -0.47286 -0.46460 Alpha occ. eigenvalues -- -0.46312 -0.46154 -0.45209 -0.44481 -0.44196 Alpha occ. eigenvalues -- -0.43924 -0.43539 -0.43209 -0.42782 -0.42582 Alpha occ. eigenvalues -- -0.41912 -0.41018 -0.40512 -0.40342 -0.38679 Alpha occ. eigenvalues -- -0.38503 -0.38073 -0.38012 -0.37371 -0.37020 Alpha occ. eigenvalues -- -0.36567 -0.35849 -0.35474 -0.35107 -0.34350 Alpha occ. eigenvalues -- -0.33882 -0.33459 -0.30383 -0.30183 -0.29156 Alpha occ. eigenvalues -- -0.28946 -0.28740 -0.28364 -0.27384 -0.26861 Alpha occ. eigenvalues -- -0.26265 -0.24603 -0.23516 Alpha virt. eigenvalues -- -0.06847 -0.03825 -0.02515 -0.01921 -0.00553 Alpha virt. eigenvalues -- 0.00259 0.00669 0.02652 0.02828 0.04788 Alpha virt. eigenvalues -- 0.07502 0.08150 0.09397 0.09744 0.10083 Alpha virt. eigenvalues -- 0.11333 0.11927 0.12600 0.12768 0.13481 Alpha virt. eigenvalues -- 0.14365 0.14410 0.14788 0.15113 0.16112 Alpha virt. eigenvalues -- 0.16153 0.16620 0.17063 0.17239 0.17381 Alpha virt. eigenvalues -- 0.17744 0.18707 0.19122 0.19806 0.20449 Alpha virt. eigenvalues -- 0.21785 0.22212 0.22296 0.22859 0.23870 Alpha virt. eigenvalues -- 0.24348 0.25193 0.25728 0.26348 0.26982 Alpha virt. eigenvalues -- 0.28038 0.29320 0.29538 0.30340 0.30919 Alpha virt. eigenvalues -- 0.31999 0.32311 0.33203 0.34062 0.35502 Alpha virt. eigenvalues -- 0.36227 0.37733 0.38281 0.39031 0.39555 Alpha virt. eigenvalues -- 0.41934 0.42485 0.43740 0.45538 0.46937 Alpha virt. eigenvalues -- 0.47866 0.48354 0.49006 0.49733 0.50309 Alpha virt. eigenvalues -- 0.50721 0.51659 0.52030 0.52145 0.52949 Alpha virt. eigenvalues -- 0.53610 0.53739 0.54063 0.54872 0.55093 Alpha virt. eigenvalues -- 0.55513 0.56038 0.56326 0.57145 0.57477 Alpha virt. eigenvalues -- 0.57690 0.57763 0.58092 0.58607 0.58907 Alpha virt. eigenvalues -- 0.59071 0.59559 0.59854 0.60743 0.61243 Alpha virt. eigenvalues -- 0.62096 0.62384 0.63287 0.64277 0.64437 Alpha virt. eigenvalues -- 0.64769 0.64779 0.65187 0.66080 0.67014 Alpha virt. eigenvalues -- 0.68535 0.69123 0.69533 0.70126 0.71236 Alpha virt. eigenvalues -- 0.71454 0.72552 0.73023 0.74260 0.75466 Alpha virt. eigenvalues -- 0.76097 0.76388 0.77163 0.77276 0.77532 Alpha virt. eigenvalues -- 0.78297 0.78446 0.78640 0.79056 0.80203 Alpha virt. eigenvalues -- 0.80670 0.80871 0.81196 0.81577 0.82650 Alpha virt. eigenvalues -- 0.82866 0.83038 0.83863 0.84493 0.85172 Alpha virt. eigenvalues -- 0.85385 0.85880 0.86379 0.87055 0.87358 Alpha virt. eigenvalues -- 0.87805 0.88163 0.88948 0.89307 0.90576 Alpha virt. eigenvalues -- 0.91288 0.91360 0.92682 0.93256 0.93345 Alpha virt. eigenvalues -- 0.94426 0.95289 0.95650 0.96939 0.97396 Alpha virt. eigenvalues -- 0.99142 0.99323 1.00399 1.00943 1.01453 Alpha virt. eigenvalues -- 1.01707 1.03676 1.05474 1.08175 1.08851 Alpha virt. eigenvalues -- 1.09151 1.09783 1.10388 1.10833 1.11966 Alpha virt. eigenvalues -- 1.12955 1.13805 1.15584 1.16002 1.16771 Alpha virt. eigenvalues -- 1.18406 1.19140 1.19586 1.20131 1.21307 Alpha virt. eigenvalues -- 1.21979 1.22644 1.23975 1.25969 1.26848 Alpha virt. eigenvalues -- 1.27181 1.27457 1.28312 1.30062 1.30885 Alpha virt. eigenvalues -- 1.32416 1.33126 1.33799 1.34523 1.34983 Alpha virt. eigenvalues -- 1.35867 1.36369 1.36868 1.37373 1.37627 Alpha virt. eigenvalues -- 1.37835 1.38817 1.39669 1.39741 1.41350 Alpha virt. eigenvalues -- 1.42309 1.42697 1.43335 1.44781 1.45989 Alpha virt. eigenvalues -- 1.46404 1.47494 1.48290 1.49688 1.49962 Alpha virt. eigenvalues -- 1.50183 1.51363 1.52109 1.52949 1.53504 Alpha virt. eigenvalues -- 1.54557 1.56367 1.58379 1.59649 1.62051 Alpha virt. eigenvalues -- 1.63051 1.65309 1.65776 1.67581 1.68821 Alpha virt. eigenvalues -- 1.69490 1.72184 1.73977 1.74274 1.75135 Alpha virt. eigenvalues -- 1.75723 1.76583 1.76816 1.78136 1.78771 Alpha virt. eigenvalues -- 1.79690 1.79892 1.81008 1.81391 1.82060 Alpha virt. eigenvalues -- 1.82389 1.83462 1.83675 1.84962 1.85750 Alpha virt. eigenvalues -- 1.86110 1.87140 1.87759 1.88796 1.89616 Alpha virt. eigenvalues -- 1.90822 1.91235 1.92020 1.92432 1.92546 Alpha virt. eigenvalues -- 1.93075 1.93127 1.93586 1.94143 1.95484 Alpha virt. eigenvalues -- 1.95711 1.95982 1.96415 1.97140 1.97528 Alpha virt. eigenvalues -- 1.99315 1.99855 2.01760 2.01784 2.04117 Alpha virt. eigenvalues -- 2.04436 2.05455 2.05855 2.06008 2.07045 Alpha virt. eigenvalues -- 2.08432 2.08689 2.09763 2.10440 2.10579 Alpha virt. eigenvalues -- 2.10876 2.12744 2.13496 2.14104 2.15213 Alpha virt. eigenvalues -- 2.15851 2.17267 2.20106 2.21331 2.21862 Alpha virt. eigenvalues -- 2.22450 2.23380 2.23574 2.25307 2.25712 Alpha virt. eigenvalues -- 2.26640 2.27296 2.28093 2.28583 2.28954 Alpha virt. eigenvalues -- 2.29640 2.30978 2.31503 2.31776 2.32637 Alpha virt. eigenvalues -- 2.33920 2.34445 2.35037 2.35502 2.36298 Alpha virt. eigenvalues -- 2.38240 2.38745 2.39586 2.39777 2.40082 Alpha virt. eigenvalues -- 2.40524 2.42565 2.43528 2.44303 2.45212 Alpha virt. eigenvalues -- 2.46552 2.47971 2.48246 2.49124 2.49486 Alpha virt. eigenvalues -- 2.50025 2.50526 2.51066 2.52584 2.53435 Alpha virt. eigenvalues -- 2.54675 2.56302 2.56862 2.57173 2.58279 Alpha virt. eigenvalues -- 2.58469 2.59212 2.60480 2.61184 2.62035 Alpha virt. eigenvalues -- 2.62480 2.63727 2.63916 2.64820 2.65383 Alpha virt. eigenvalues -- 2.65545 2.67445 2.67822 2.69195 2.69959 Alpha virt. eigenvalues -- 2.70716 2.72014 2.73548 2.74373 2.74644 Alpha virt. eigenvalues -- 2.76614 2.77315 2.78692 2.80247 2.81064 Alpha virt. eigenvalues -- 2.81849 2.82755 2.83407 2.85766 2.87268 Alpha virt. eigenvalues -- 2.88555 2.89894 2.90642 2.92541 2.92930 Alpha virt. eigenvalues -- 2.94751 2.96146 3.00909 3.02482 3.04433 Alpha virt. eigenvalues -- 3.04638 3.05217 3.06418 3.07344 3.11274 Alpha virt. eigenvalues -- 3.13069 3.16469 3.16905 3.18484 3.20310 Alpha virt. eigenvalues -- 3.22088 3.24532 3.25171 3.28582 3.32315 Alpha virt. eigenvalues -- 3.35144 3.35284 3.37651 3.38742 3.44951 Alpha virt. eigenvalues -- 3.46093 3.46609 3.47256 3.48662 3.50298 Alpha virt. eigenvalues -- 3.51339 3.55838 3.57782 3.75380 3.77781 Alpha virt. eigenvalues -- 3.82077 3.94065 4.01134 4.03857 4.04058 Alpha virt. eigenvalues -- 4.07864 4.09489 4.11001 4.13193 4.13897 Alpha virt. eigenvalues -- 4.16715 4.19876 4.22530 4.24477 4.29263 Alpha virt. eigenvalues -- 4.31614 4.36493 4.38287 4.41206 4.42253 Alpha virt. eigenvalues -- 4.43038 4.45349 4.50661 4.61652 4.62619 Alpha virt. eigenvalues -- 4.66047 4.73558 4.83343 4.89080 5.25187 Alpha virt. eigenvalues -- 5.71686 Condensed to atoms (all 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-0.037196 0.000000 0.000000 25 C 0.005097 0.000581 -0.030659 0.372030 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.033851 -0.000058 27 C 0.000000 0.000000 0.000000 0.000000 0.363625 0.005983 28 C 0.000000 0.000000 0.000000 0.000000 -0.038296 -0.034022 29 C 0.000000 0.000000 0.000000 0.000000 0.006111 0.367303 30 C 0.000000 0.000000 0.000000 0.000000 -0.000257 -0.033279 31 C 0.000000 0.000000 0.000000 0.000000 0.005341 0.003984 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 0.001569 -0.000301 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002091 -0.000001 0.000000 -0.000006 0.000000 0.000000 37 H 0.579172 -0.005132 0.000016 -0.000146 0.000000 0.000000 38 H -0.005132 0.566772 -0.000143 0.000015 0.000000 0.000000 39 H 0.000016 -0.000143 0.567770 -0.005041 0.000000 0.000000 40 H -0.000146 0.000015 -0.005041 0.570857 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.559873 -0.000135 42 H 0.000000 0.000000 0.000000 0.000000 -0.000135 0.565565 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005792 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 0.000151 -0.000719 0.000100 0.002944 -0.000246 2 F 0.000005 0.014713 0.000135 -0.000005 -0.000003 0.000043 3 F -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003339 -0.002240 0.011235 0.000155 0.000019 5 N 0.000000 -0.032155 -0.032523 -0.000001 0.000001 0.000000 6 N 0.000000 0.003069 0.004380 0.000000 0.000000 0.000000 7 N 0.000000 0.000133 -0.000217 0.000000 0.000000 0.000000 8 N 0.000000 0.000171 0.002821 0.004466 -0.000336 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000238 0.000077 0.000000 0.000000 0.000000 11 C -0.000003 -0.001157 0.004130 0.000000 0.000000 0.000000 12 C 0.000005 0.359001 0.368851 0.000405 -0.000067 0.000061 13 C -0.000130 -0.028661 -0.032565 -0.006704 0.004321 -0.008259 14 C 0.000000 0.000782 -0.009543 -0.033491 -0.028948 -0.028322 15 C 0.000001 -0.000121 0.000047 0.382109 0.379746 0.378357 16 C 0.000000 0.000335 0.006400 -0.008595 -0.003104 0.005306 17 C 0.000000 0.000000 -0.000109 -0.000006 -0.000106 0.000001 18 C 0.000000 -0.000010 0.000537 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 -0.000030 -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 0.005989 -0.008879 0.005229 -0.001773 0.000076 0.007999 27 C 0.000249 -0.000193 -0.000085 0.000474 0.000015 0.000301 28 C 0.003321 0.000008 0.000001 0.000000 0.000001 -0.000093 29 C -0.031272 -0.000014 0.000000 -0.000001 0.000000 -0.000016 30 C 0.361600 0.000204 0.000000 0.000004 0.000000 -0.000017 31 C -0.030581 0.000633 0.000135 0.000053 0.000072 0.001653 32 H 0.000000 0.000006 -0.000014 0.000000 0.000000 0.000000 33 H 0.000015 0.001175 -0.000096 0.000000 0.000000 0.000000 34 H 0.000000 0.000020 0.002620 0.000126 -0.000051 -0.000038 35 H 0.000002 0.001049 0.000168 0.005063 -0.003250 -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 -0.005792 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.562260 0.000001 0.000000 0.000000 0.000000 -0.000001 44 H 0.000001 0.558234 -0.022792 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.022792 0.553874 -0.000010 -0.000003 -0.000004 46 H 0.000000 -0.000013 -0.000010 0.575650 -0.028522 -0.026973 47 H 0.000000 -0.000001 -0.000003 -0.028522 0.582020 -0.027643 48 H -0.000001 -0.000006 -0.000004 -0.026973 -0.027643 0.576039 Mulliken charges: 1 1 S 0.294607 2 F -0.302788 3 F -0.306473 4 O -0.597222 5 N -0.258488 6 N -0.298309 7 N -0.506225 8 N -0.522871 9 N -0.533544 10 C 0.207419 11 C 0.278500 12 C -0.067887 13 C 0.265999 14 C -0.123961 15 C -0.310629 16 C 0.090752 17 C -0.342781 18 C 0.266788 19 C 0.256283 20 C 0.101553 21 C -0.132176 22 C -0.090840 23 C 0.091793 24 C -0.087022 25 C -0.122854 26 C -0.000679 27 C -0.163097 28 C 0.352885 29 C -0.143799 30 C -0.137843 31 C 0.312676 32 H 0.129162 33 H 0.156549 34 H 0.338066 35 H 0.135032 36 H 0.173332 37 H 0.123564 38 H 0.134172 39 H 0.133332 40 H 0.128797 41 H 0.135391 42 H 0.131617 43 H 0.134338 44 H 0.151239 45 H 0.151569 46 H 0.126254 47 H 0.122706 48 H 0.125115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294607 2 F -0.302788 3 F -0.306473 4 O -0.259156 5 N -0.258488 6 N -0.298309 7 N -0.506225 8 N -0.522871 9 N -0.533544 10 C 0.336582 11 C 0.435048 12 C 0.234920 13 C 0.265999 14 C 0.011071 15 C 0.063445 16 C 0.090752 17 C -0.169449 18 C 0.266788 19 C 0.256283 20 C 0.101553 21 C -0.008612 22 C 0.043332 23 C 0.091793 24 C 0.046311 25 C 0.005943 26 C -0.000679 27 C -0.027707 28 C 0.352885 29 C -0.012182 30 C -0.003505 31 C 0.312676 Electronic spatial extent (au): = 100148.3146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3642 Y= 0.7451 Z= -3.0490 Tot= 11.7897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.7053 YY= -193.9572 ZZ= -230.3695 XY= -92.2598 XZ= -86.1831 YZ= -5.2572 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3054 YY= 14.0535 ZZ= -22.3588 XY= -92.2598 XZ= -86.1831 YZ= -5.2572 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.5110 YYY= -5071.0474 ZZZ= -3871.8528 XYY= -957.8493 XXY= -1662.3294 XXZ= -1204.4020 XZZ= -963.1280 YZZ= -1529.0267 YYZ= -1181.2053 XYZ= -533.4990 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.0637 YYYY= -93355.6494 ZZZZ= -58622.7911 XXXY= -2114.1826 XXXZ= -2733.7086 YYYX= -11273.5138 YYYZ= -26852.5397 ZZZX= -12009.6079 ZZZY= -23545.2513 XXYY= -15985.1849 XXZZ= -10825.4411 YYZZ= -21395.0748 XXYZ= -8357.5651 YYXZ= -4745.9140 ZZXY= -5146.2275 N-N= 3.102997374127D+03 E-N=-1.040680617922D+04 KE= 1.781547322971D+03 1\1\GINC-JACEK-WORKSTATION\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1\JACOL \16-Dec-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafin e scrf(cpcm, solvent=water)\\gaussian input\\0,1\S,-2.9767553766,7.983 6003959,6.710723067\F,-1.9888901625,10.8249891576,2.7853521735\F,2.389 4639747,9.3344377283,-0.0825146891\O,1.1048578704,8.4269236116,4.47202 03724\N,1.1206221719,11.2487972974,5.0743275667\N,2.1672290713,10.9748 42179,5.9015795693\N,2.6578469021,12.7357031175,4.5551160734\N,-0.4906 178762,7.3695231818,6.5057911042\N,3.756410678,4.1596682837,12.0070271 09\C,3.0567629472,11.8914385572,5.5489333702\C,1.43592708,12.297843802 8,4.2841436615\C,-0.0946975587,10.4500577154,5.1102332416\C,-0.0412782 667,9.1998819036,4.1739269152\C,-1.3463244488,8.3402431595,4.381246109 8\C,-1.3721504744,7.107536916,3.4535045165\C,-1.471235771,7.8912469164 ,5.8184979595\C,-2.1901099578,7.2719288038,8.0729319276\C,-0.870232374 6,7.017472479,7.7919138141\C,2.9732511028,4.6451543824,11.2952380051\C ,0.1176251664,6.4139762547,8.7038443171\C,-0.1287129643,6.319414746,10 .0857769567\C,0.8002517369,5.7387156828,10.9376039806\C,2.0099250615,5 .2419634348,10.4200760458\C,2.2711275854,5.3367730637,9.0425639546\C,1 .332374984,5.9169005324,8.1991912763\C,0.0814996398,9.646287354,2.7136 255156\C,1.1949455131,9.281230465,1.9482394747\C,1.299567539,9.7042693 242,0.6292927978\C,0.3320441451,10.4890688797,0.0156631145\C,-0.783331 1008,10.8608208548,0.7655536709\C,-0.8853536307,10.437895914,2.0836890 447\H,4.0233655278,11.957139236,6.0298465754\H,0.7564322446,12.7054629 752,3.5495453646\H,0.9273303246,7.9814148158,5.3250989486\H,-2.2041614 173,8.9742821438,4.1457322935\H,-2.7406380853,7.0681061783,8.979210942 7\H,-1.0467152031,6.7161794196,10.504986847\H,0.5997625058,5.674234508 5,12.0012118275\H,3.202942109,4.9540558247,8.6410763152\H,1.5325865117 ,5.9814068152,7.1365106275\H,1.9712376466,8.669029998,2.3871581089\H,0 .4495015872,10.7985453002,-1.0163053018\H,-1.5721775903,11.4719213051, 0.342138337\H,-0.9353348983,11.0897804464,4.8401585207\H,-0.2218701756 ,10.1265369614,6.1434360596\H,-0.493543593,6.4822352389,3.6265943506\H ,-2.2678639192,6.5107041918,3.6435105422\H,-1.3822597815,7.4133685463, 2.4049356241\\Version=ES64L-G09RevD.01\HF=-1795.4444536\RMSD=2.397e-09 \RMSF=1.341e-06\Dipole=-4.4710355,0.2931455,-1.1995574\Quadrupole=6.17 48466,10.4484104,-16.623257,-68.5929281,-64.0750017,-3.9086194\PG=C01 [X(C22H17F2N5O1S1)]\\@ WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 12 hours 24 minutes 43.4 seconds. File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 23:33:11 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-10484.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.9767553766,7.9836003959,6.710723067 F,0,-1.9888901625,10.8249891576,2.7853521735 F,0,2.3894639747,9.3344377283,-0.0825146891 O,0,1.1048578704,8.4269236116,4.4720203724 N,0,1.1206221719,11.2487972974,5.0743275667 N,0,2.1672290713,10.974842179,5.9015795693 N,0,2.6578469021,12.7357031175,4.5551160734 N,0,-0.4906178762,7.3695231818,6.5057911042 N,0,3.756410678,4.1596682837,12.007027109 C,0,3.0567629472,11.8914385572,5.5489333702 C,0,1.43592708,12.2978438028,4.2841436615 C,0,-0.0946975587,10.4500577154,5.1102332416 C,0,-0.0412782667,9.1998819036,4.1739269152 C,0,-1.3463244488,8.3402431595,4.3812461098 C,0,-1.3721504744,7.107536916,3.4535045165 C,0,-1.471235771,7.8912469164,5.8184979595 C,0,-2.1901099578,7.2719288038,8.0729319276 C,0,-0.8702323746,7.017472479,7.7919138141 C,0,2.9732511028,4.6451543824,11.2952380051 C,0,0.1176251664,6.4139762547,8.7038443171 C,0,-0.1287129643,6.319414746,10.0857769567 C,0,0.8002517369,5.7387156828,10.9376039806 C,0,2.0099250615,5.2419634348,10.4200760458 C,0,2.2711275854,5.3367730637,9.0425639546 C,0,1.332374984,5.9169005324,8.1991912763 C,0,0.0814996398,9.646287354,2.7136255156 C,0,1.1949455131,9.281230465,1.9482394747 C,0,1.299567539,9.7042693242,0.6292927978 C,0,0.3320441451,10.4890688797,0.0156631145 C,0,-0.7833311008,10.8608208548,0.7655536709 C,0,-0.8853536307,10.437895914,2.0836890447 H,0,4.0233655278,11.957139236,6.0298465754 H,0,0.7564322446,12.7054629752,3.5495453646 H,0,0.9273303246,7.9814148158,5.3250989486 H,0,-2.2041614173,8.9742821438,4.1457322935 H,0,-2.7406380853,7.0681061783,8.9792109427 H,0,-1.0467152031,6.7161794196,10.504986847 H,0,0.5997625058,5.6742345085,12.0012118275 H,0,3.202942109,4.9540558247,8.6410763152 H,0,1.5325865117,5.9814068152,7.1365106275 H,0,1.9712376466,8.669029998,2.3871581089 H,0,0.4495015872,10.7985453002,-1.0163053018 H,0,-1.5721775903,11.4719213051,0.342138337 H,0,-0.9353348983,11.0897804464,4.8401585207 H,0,-0.2218701756,10.1265369614,6.1434360596 H,0,-0.493543593,6.4822352389,3.6265943506 H,0,-2.2678639192,6.5107041918,3.6435105422 H,0,-1.3822597815,7.4133685463,2.4049356241 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7525 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7265 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3638 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3533 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4142 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) 1.4547 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3251 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3637 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.326 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) 1.5628 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0903 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) 1.4318 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) 1.4053 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) 89.3441 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.5912 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.4023 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.1025 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.4875 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.421 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.3606 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.5801 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.2038 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.5751 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.2195 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.6122 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.9522 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.4323 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.3203 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.4114 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.4872 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.3218 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.5369 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.5992 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.7941 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.1917 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.1723 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.2159 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.9213 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.5249 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.7419 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8295 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.7724 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4597 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.718 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.2182 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.4033 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.2083 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7107 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.6066 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6553 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.191 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4597 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.6604 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.8587 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.661 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.5114 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.815 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.9508 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6364 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.4086 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.1975 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1165 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6859 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9207 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.2228 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.8495 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8484 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.2147 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.935 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0663 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1472 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7863 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.853 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9229 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2238 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9041 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.3836 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.7104 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.6004 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.5863 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.8101 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9828 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7791 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.238 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.4811 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8903 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.6286 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.0532 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.4388 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5079 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2237 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.4875 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2888 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.2106 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.4877 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.3015 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9908 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0136 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0578 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.4436 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3392 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.4789 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 73.177 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -47.1584 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -167.4666 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.0019 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 179.0797 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.0358 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.4165 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -179.0126 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 1.6066 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -87.9764 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 149.1975 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 32.5123 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 90.8965 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -31.9296 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -148.6148 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.0327 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.5911 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0534 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6037 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.0514 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.4056 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.4396 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8031 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.718 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.9818 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 54.1681 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 175.0937 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -63.49 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 175.9316 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -63.1427 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 58.2736 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -64.576 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 56.3497 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 177.766 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -60.8827 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 61.4925 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 179.7353 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 178.4343 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.1905 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.0523 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 57.3846 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 179.7599 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -61.9973 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.4605 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.7857 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.8141 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.5111 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -120.5562 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 60.1185 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.9446 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.9229 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.4196 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.2114 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 54.7669 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.4244 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.7665 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.2552 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.4023 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 135.1155 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -46.6677 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -101.19 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 77.0268 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 17.1438 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -164.6394 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.6593 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.9035 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.0339 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.2103 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 165.5799 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -14.5284 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -15.2148 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 164.6769 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.3936 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.5798 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.4996 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.5269 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.5636 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) -0.0637 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.3309 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8307 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3327 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8346 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.707 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.7949 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8322 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0093 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.3288 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.4941 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) -179.998 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.2056 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.1753 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.9717 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) 0.0017 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.4965 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.7975 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2993 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.3571 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6937 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) 0.0059 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) -179.9433 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.4753 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.397 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8246 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.0478 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9517 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0555 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.0993 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.8935 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9565 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0393 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0507 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9535 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0026 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.967 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9931 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0372 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8218 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0526 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.2079 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.9177 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 -2.976755 7.983600 6.710723 2 9 0 -1.988890 10.824989 2.785352 3 9 0 2.389464 9.334438 -0.082515 4 8 0 1.104858 8.426924 4.472020 5 7 0 1.120622 11.248797 5.074328 6 7 0 2.167229 10.974842 5.901580 7 7 0 2.657847 12.735703 4.555116 8 7 0 -0.490618 7.369523 6.505791 9 7 0 3.756411 4.159668 12.007027 10 6 0 3.056763 11.891439 5.548933 11 6 0 1.435927 12.297844 4.284144 12 6 0 -0.094698 10.450058 5.110233 13 6 0 -0.041278 9.199882 4.173927 14 6 0 -1.346324 8.340243 4.381246 15 6 0 -1.372150 7.107537 3.453505 16 6 0 -1.471236 7.891247 5.818498 17 6 0 -2.190110 7.271929 8.072932 18 6 0 -0.870232 7.017472 7.791914 19 6 0 2.973251 4.645154 11.295238 20 6 0 0.117625 6.413976 8.703844 21 6 0 -0.128713 6.319415 10.085777 22 6 0 0.800252 5.738716 10.937604 23 6 0 2.009925 5.241963 10.420076 24 6 0 2.271128 5.336773 9.042564 25 6 0 1.332375 5.916901 8.199191 26 6 0 0.081500 9.646287 2.713626 27 6 0 1.194946 9.281230 1.948239 28 6 0 1.299568 9.704269 0.629293 29 6 0 0.332044 10.489069 0.015663 30 6 0 -0.783331 10.860821 0.765554 31 6 0 -0.885354 10.437896 2.083689 32 1 0 4.023366 11.957139 6.029847 33 1 0 0.756432 12.705463 3.549545 34 1 0 0.927330 7.981415 5.325099 35 1 0 -2.204161 8.974282 4.145732 36 1 0 -2.740638 7.068106 8.979211 37 1 0 -1.046715 6.716179 10.504987 38 1 0 0.599763 5.674235 12.001212 39 1 0 3.202942 4.954056 8.641076 40 1 0 1.532587 5.981407 7.136511 41 1 0 1.971238 8.669030 2.387158 42 1 0 0.449502 10.798545 -1.016305 43 1 0 -1.572178 11.471921 0.342138 44 1 0 -0.935335 11.089780 4.840159 45 1 0 -0.221870 10.126537 6.143436 46 1 0 -0.493544 6.482235 3.626594 47 1 0 -2.267864 6.510704 3.643511 48 1 0 -1.382260 7.413369 2.404936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945493 0.000000 3 F 8.761801 5.442094 0.000000 4 O 4.676312 4.262258 4.818463 0.000000 5 N 5.488880 3.884339 5.645153 2.885480 0.000000 6 N 6.005232 5.196793 6.208840 3.108723 1.361904 7 N 7.679705 5.326824 5.757452 4.580858 2.200802 8 N 2.569040 5.294028 7.453961 2.792823 4.437787 9 N 9.381302 12.746540 13.221339 9.056298 10.259895 10 C 7.281778 5.850924 6.220671 4.119774 2.094488 11 C 6.631195 4.018090 5.362715 3.889592 1.350669 12 C 4.117188 3.022186 5.863471 2.437072 1.454743 13 C 4.065919 2.891765 4.903459 1.414197 2.521664 14 C 2.865652 3.022206 5.905057 2.454394 3.876322 15 C 3.735200 3.827041 5.622478 2.985586 5.098139 16 C 1.752479 4.251445 7.197899 2.955708 4.306351 17 C 1.726528 6.373635 9.577983 5.015714 5.980640 18 C 2.557306 6.388602 8.831793 4.112083 5.408594 19 C 8.219828 11.628902 12.320042 8.021781 9.259593 20 C 4.001430 7.676131 9.533648 4.789042 6.128204 21 C 4.719306 8.778192 10.900722 6.121891 7.139627 22 C 6.096869 10.005434 11.700335 7.008782 8.052431 23 C 6.792853 10.268871 11.278156 6.807531 8.090114 24 C 6.323247 9.349918 9.963051 5.639068 7.212669 25 C 5.005536 8.026817 9.021289 4.499309 6.183748 26 C 5.300400 2.383484 3.639004 2.371932 3.036565 27 C 6.462831 3.636036 2.356622 2.665976 3.694492 28 C 7.630952 4.088833 1.353263 4.054143 4.709132 29 C 7.877141 3.629154 2.361311 4.970795 5.175822 30 C 6.959493 2.352497 3.621560 4.819441 4.726637 31 C 5.639767 1.363805 4.078540 3.702577 3.691262 32 H 8.078013 6.925007 6.849026 4.838071 3.136986 33 H 6.798950 3.414230 5.217515 4.390701 2.139970 34 H 4.142686 4.800059 5.762880 0.978640 3.282687 35 H 2.856139 2.306966 6.253733 3.369818 4.133993 36 H 2.457625 7.283075 10.656879 6.078568 6.901857 37 H 4.441604 8.795611 11.434937 6.629675 7.398245 38 H 6.790723 10.870302 12.752120 8.032505 8.906670 39 H 7.147941 9.783276 9.795434 5.817542 7.528713 40 H 4.952195 7.402274 8.005709 3.641842 5.671659 41 H 6.606486 4.526514 2.591711 2.270656 3.820946 42 H 8.908991 4.516531 2.603657 6.014632 6.144016 43 H 7.395951 2.561536 4.521479 5.787439 5.449272 44 H 4.161101 2.324290 6.194209 3.374718 2.075351 45 H 3.536012 3.858357 6.797717 2.728099 2.050548 46 H 4.234653 4.669396 5.495842 2.655456 5.236562 47 H 3.475592 4.407643 6.599048 3.966557 5.998217 48 H 4.626812 3.485954 4.909564 3.389084 5.300999 6 7 8 9 10 6 N 0.000000 7 N 2.270309 0.000000 8 N 4.519684 6.520265 0.000000 9 N 9.287012 11.414298 7.655326 0.000000 10 C 1.325058 1.363668 5.826423 10.098354 0.000000 11 C 2.213873 1.325984 5.738958 11.456765 2.095702 12 C 2.453149 3.620612 3.405000 10.097812 3.493099 13 C 3.318550 4.464596 2.998284 10.059009 4.328161 14 C 4.647320 5.948419 2.487614 10.083038 5.775955 15 C 5.785873 7.009328 3.187819 10.399751 6.847760 16 C 4.770104 6.489546 1.306208 8.919129 6.047890 17 C 6.116596 8.107438 2.313813 7.779742 7.432369 18 C 5.334821 7.458040 1.386419 6.880411 6.648895 19 C 8.355009 10.534975 6.508408 1.164336 9.248547 20 C 5.731934 7.976773 2.472745 5.406818 6.970982 21 C 6.667223 8.917504 3.748333 4.842509 7.859876 22 C 7.392374 9.651147 4.895594 3.517944 8.484434 23 C 7.301195 9.538013 5.108899 2.596149 8.308996 24 C 6.454797 8.662038 4.265504 3.518477 7.469024 25 C 5.617720 7.844248 2.881149 4.843906 6.759622 26 C 4.034647 4.424154 4.459988 11.400670 4.683147 27 C 4.409371 4.568289 5.221784 11.574572 4.821260 28 C 5.492194 5.142626 6.571837 12.893080 5.663418 29 C 6.184488 5.573451 7.247765 13.985007 6.325173 30 C 5.924320 5.451392 6.724966 13.852272 6.220066 31 C 4.917607 4.893071 5.396824 12.626748 5.446190 32 H 2.103949 2.155373 6.453587 9.828454 1.081626 33 H 3.243064 2.151154 6.226297 12.391912 3.154633 34 H 3.290940 5.117697 1.943971 8.201073 4.457900 35 H 5.118036 6.160764 3.328868 10.977654 6.177062 36 H 6.987243 8.990991 3.357268 7.735524 8.284998 37 H 7.046773 9.239016 4.090192 5.644634 8.257379 38 H 8.231580 10.466346 5.853425 3.501196 9.290984 39 H 6.695328 8.806034 4.902684 3.502428 7.596710 40 H 5.182878 7.317809 2.533383 5.655622 6.306504 41 H 4.207890 4.659324 4.971176 10.773257 4.643178 42 H 7.130133 6.298421 8.320093 14.987245 7.148048 43 H 6.718455 6.102412 7.482650 14.762538 6.979527 44 H 3.281117 3.962482 4.100295 11.018300 4.133021 45 H 2.546745 4.198009 2.793681 9.263473 3.770643 46 H 5.695506 7.063942 3.012816 9.679260 6.749781 47 H 6.685615 7.990261 3.476899 10.572023 7.806061 48 H 6.124499 7.019472 4.196899 11.366295 7.045762 11 12 13 14 15 11 C 0.000000 12 C 2.537627 0.000000 13 C 3.433897 1.562838 0.000000 14 C 4.838694 2.559162 1.576422 0.000000 15 C 5.959408 3.943232 2.582274 1.543028 0.000000 16 C 5.497630 2.990654 2.542030 1.510925 2.493434 17 C 7.263806 4.823779 4.851466 3.934694 4.694166 18 C 6.745750 4.424422 4.305799 3.689043 4.368275 19 C 10.492019 9.020172 8.974742 8.950737 9.297238 20 C 7.476067 5.408241 5.320402 4.953636 5.501502 21 C 8.476359 6.466792 6.576831 6.173168 6.793696 22 C 9.364549 7.546915 7.644290 7.373029 7.912316 23 C 9.368276 7.729690 7.673782 7.571738 7.965671 24 C 8.473289 6.870665 6.631324 6.620776 6.902656 25 C 7.486973 5.668131 5.372862 5.255923 5.590493 26 C 3.366267 2.533934 1.531937 2.554485 3.017577 27 C 3.822889 3.609369 2.547264 3.641845 3.685207 28 C 4.483654 4.751737 3.823180 4.789412 4.675176 29 C 4.765517 5.112561 4.369500 5.147105 5.114469 30 C 4.401206 4.418052 3.863466 4.443366 4.653915 31 C 3.699966 3.128139 2.571816 3.145061 3.633821 32 H 3.139808 4.480561 5.250546 6.680823 7.698557 33 H 1.080510 2.871763 3.649013 4.916142 5.989730 34 H 4.469208 2.680468 1.935991 2.487795 3.090977 35 H 4.931071 2.749184 2.174800 1.092409 2.157814 36 H 8.175421 5.779930 5.909464 4.970284 5.692780 37 H 8.718795 6.629597 6.874736 6.342519 7.069828 38 H 10.204142 8.412868 8.608572 8.304140 8.888537 39 H 8.719887 7.317603 6.964727 7.092830 7.244298 40 H 6.931285 5.169400 4.648928 4.630736 4.823920 41 H 4.129576 3.854256 2.743094 3.884676 3.841041 42 H 5.596042 6.160525 5.452990 6.196919 6.076278 43 H 5.026952 5.095280 4.710459 5.115937 5.363624 44 H 2.718723 1.090347 2.194292 2.817706 4.239326 45 H 3.304517 1.090113 2.184095 2.749647 4.203955 46 H 6.162510 4.254865 2.808865 2.179204 1.092205 47 H 6.900686 4.732064 3.531388 2.177315 1.092984 48 H 5.944047 4.265904 2.849420 2.183161 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.445978 0.000000 18 C 2.240325 1.373243 0.000000 19 C 7.764358 6.628989 5.716077 0.000000 20 C 3.609990 2.541609 1.473665 4.242482 0.000000 21 C 4.741592 3.034499 2.509770 3.726677 1.406898 22 C 5.999858 4.415807 3.784323 2.458801 2.431386 23 C 6.349150 5.222082 4.284271 1.431812 2.810670 24 C 5.561045 4.958594 3.775847 2.458832 2.431598 25 C 4.174443 3.776234 2.495719 3.727642 1.406192 26 C 3.889908 6.286490 5.797023 10.344933 6.806751 27 C 4.900967 7.280642 6.598340 10.584042 7.417544 28 C 6.155668 8.573324 7.951732 11.923013 8.798943 29 C 6.608585 9.034978 8.600438 12.975212 9.598794 30 C 5.901172 8.261776 8.009283 12.791430 9.143446 31 C 4.558232 6.899041 6.654574 11.545446 7.811808 32 H 6.838625 8.045662 7.173039 9.071505 7.289151 33 H 5.769517 7.659401 7.279901 11.396430 8.158289 34 H 2.450447 4.215731 3.200874 7.138556 3.811615 35 H 2.123273 4.280316 4.347771 9.831703 5.720336 36 H 3.504147 1.079799 2.216000 6.624440 2.945061 37 H 4.850173 2.744285 2.735450 4.590618 2.165902 38 H 6.886954 5.076160 4.656540 2.681577 3.413548 39 H 6.200160 5.897485 4.644299 2.681931 3.413867 40 H 3.795734 4.049790 2.697503 4.599576 2.155404 41 H 4.922364 7.183086 6.325581 9.825960 6.958568 42 H 7.671776 10.100436 9.675894 13.993128 10.668453 43 H 6.543847 8.819691 8.708272 13.683423 9.917478 44 H 3.387470 5.157642 5.029989 9.923623 6.156293 45 H 2.581283 3.968086 3.578287 8.172846 4.522616 46 H 2.783099 4.824093 4.216427 8.614037 5.114358 47 H 2.696495 4.495029 4.406749 9.460364 5.595256 48 H 3.447998 5.727024 5.425720 10.279638 6.551694 21 22 23 24 25 21 C 0.000000 22 C 1.387731 0.000000 23 C 2.417939 1.406381 0.000000 24 C 2.795195 2.432326 1.405260 0.000000 25 C 2.419918 2.795319 2.418045 1.388914 0.000000 26 C 8.090790 9.133430 9.083296 7.963783 6.750144 27 C 8.760362 9.670257 9.420822 8.188184 7.100141 28 C 10.145064 11.056049 10.783145 9.529013 8.464550 29 C 10.908964 11.919474 11.772817 10.573133 9.427381 30 C 10.388429 11.498448 11.514497 10.409309 9.174831 31 C 9.031490 10.164417 10.240884 9.187533 7.921937 32 H 8.091617 8.552388 8.271738 7.481715 6.959308 33 H 9.180818 10.154846 10.221510 9.314781 8.248363 34 H 5.151847 6.045334 5.885185 4.755993 3.561838 35 H 6.829344 8.100920 8.429479 7.565623 6.187504 36 H 2.933800 4.259165 5.289493 5.302766 4.303852 37 H 1.084383 2.133982 3.394639 3.879372 3.408168 38 H 2.148447 1.084258 2.162269 3.414812 3.879558 39 H 3.879599 3.415062 2.161254 1.084409 2.149733 40 H 3.401814 3.878598 3.399475 2.143370 1.083299 41 H 8.318607 9.114169 8.733502 7.449047 6.462360 42 H 11.985540 12.985409 12.810205 11.590087 10.465911 43 H 11.116223 12.278516 12.377749 11.318500 10.051267 44 H 7.136073 8.296083 8.602732 7.812727 6.571476 45 H 5.481324 6.578887 6.865101 6.128770 4.935873 46 H 6.471526 7.461742 7.345544 6.187747 4.956029 47 H 6.790829 7.950667 8.113632 7.150548 5.836827 48 H 7.858972 8.965169 8.970195 7.856055 6.571306 26 27 28 29 30 26 C 0.000000 27 C 1.399587 0.000000 28 C 2.414849 1.389075 0.000000 29 C 2.837614 2.436868 1.388724 0.000000 30 C 2.453163 2.794178 2.386346 1.394488 0.000000 31 C 1.399382 2.384086 2.725318 2.400293 1.388076 32 H 5.645854 5.640919 6.454493 7.207738 7.212422 33 H 3.242353 3.805502 4.222563 4.192950 3.677524 34 H 3.210455 3.628267 5.015714 5.901932 5.657455 35 H 2.779706 4.059202 5.017404 5.077833 4.123517 36 H 7.339553 8.355914 9.643327 10.074202 9.256344 37 H 8.400221 9.209911 10.581260 11.232167 10.587917 38 H 10.114596 10.697052 12.085175 12.919276 12.452054 39 H 8.178943 8.218915 9.506631 10.643128 10.620928 40 H 5.924434 6.158003 7.500526 8.512743 8.352320 41 H 2.152376 1.081697 2.147778 3.409323 3.875719 42 H 3.921162 3.412691 2.151289 1.083758 2.167666 43 H 3.419289 3.877584 3.384372 2.167636 1.083976 44 H 2.764013 4.021460 4.964456 5.024227 4.083862 45 H 3.476532 4.507947 5.735753 6.163429 5.456742 46 H 3.342965 3.674540 4.751901 5.456660 5.238468 47 H 4.026919 4.747716 5.657821 5.978979 5.423098 48 H 2.687714 3.215504 3.948839 4.255278 3.864093 31 32 33 34 35 31 C 0.000000 32 H 6.478872 0.000000 33 H 3.160072 4.169501 0.000000 34 H 4.452736 5.088073 5.049597 0.000000 35 H 2.851919 7.157473 4.800236 3.490406 0.000000 36 H 7.895935 8.851731 8.572664 5.257438 5.223393 37 H 9.208445 8.555715 9.354198 5.685852 6.846812 38 H 11.102040 9.319504 10.995153 7.071129 8.969998 39 H 9.475547 7.518962 9.591320 5.033788 8.099821 40 H 7.158054 6.567957 7.660396 2.765426 5.644940 41 H 3.373588 5.319029 4.372606 3.192813 4.540894 42 H 3.394388 7.985180 4.957573 6.955426 6.084118 43 H 2.138676 7.993470 4.151085 6.577315 4.594010 44 H 2.832945 5.172657 2.671739 3.656040 2.562710 45 H 4.125373 4.624504 3.786318 2.567467 3.041051 46 H 4.263956 7.493508 6.347987 2.674199 3.066923 47 H 4.446033 8.656663 6.894217 3.898717 2.515055 48 H 3.081863 7.937671 5.821546 3.766197 2.478376 36 37 38 39 40 36 H 0.000000 37 H 2.306777 0.000000 38 H 4.715256 2.456670 0.000000 39 H 6.317412 4.963752 4.311115 0.000000 40 H 4.778798 4.305731 4.962845 2.471691 0.000000 41 H 8.259533 8.878108 10.162666 7.377643 5.474676 42 H 11.135686 12.314404 13.990600 11.619144 9.531333 43 H 9.765138 11.232839 13.200928 11.582604 9.270858 44 H 6.046878 7.157588 9.108532 8.319821 6.120404 45 H 4.872352 5.597681 7.403487 6.687459 4.609384 46 H 5.834654 6.904565 8.484244 6.414388 4.083570 47 H 5.385528 6.972323 8.875479 7.571561 5.188895 48 H 6.722016 8.136922 9.951960 8.121684 5.738871 41 42 43 44 45 41 H 0.000000 42 H 4.293493 0.000000 43 H 4.959244 2.527052 0.000000 44 H 4.508371 6.025011 4.558924 0.000000 45 H 4.587338 7.222481 6.106426 1.770707 0.000000 46 H 3.520429 6.409086 6.070261 4.785122 4.437255 47 H 4.920038 6.890830 5.999726 4.916863 4.848708 48 H 3.580914 5.149724 4.556649 4.432387 4.762790 46 47 48 46 H 0.000000 47 H 1.774629 0.000000 48 H 1.774620 1.770075 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268543 0.0712023 0.0648103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9973741268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-10484.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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3698. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3618 1043. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3698. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3694 3692. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1795.44445360 A.U. after 1 cycles NFock= 1 Conv=0.46D-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 0.13234761D+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= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 7.92D+01 1.22D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.03D+00 1.10D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.56D-03 7.46D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.27D-05 2.08D-04. 127 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.55D-08 8.01D-06. 33 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.36D-11 2.23D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.27D-14 8.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 883 with 147 vectors. Isotropic polarizability for W= 0.000000 373.54 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 -- -88.93138 -24.72255 -24.71095 -19.15151 -14.42711 Alpha occ. eigenvalues -- -14.36158 -14.35838 -14.34526 -14.33066 -10.28354 Alpha occ. eigenvalues -- -10.27972 -10.27668 -10.27355 -10.25665 -10.24572 Alpha occ. eigenvalues -- -10.24195 -10.24016 -10.24001 -10.23658 -10.23373 Alpha occ. eigenvalues -- -10.22719 -10.22267 -10.22068 -10.21840 -10.21798 Alpha occ. eigenvalues -- -10.21148 -10.21112 -10.20944 -10.20856 -10.20600 Alpha occ. eigenvalues -- -10.18610 -7.99253 -5.95635 -5.95269 -5.94991 Alpha occ. eigenvalues -- -1.22998 -1.22172 -1.08012 -1.03672 -0.98428 Alpha occ. eigenvalues -- -0.91632 -0.90712 -0.88107 -0.87936 -0.84692 Alpha occ. eigenvalues -- -0.82698 -0.81552 -0.80210 -0.77898 -0.76881 Alpha occ. 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0.003105 0.000537 0.004399 -0.042076 0.375020 40 H -0.000206 -0.038643 0.005092 0.000527 0.003823 -0.037196 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 -0.000030 -0.000001 0.000000 0.000000 0.000000 46 H 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 S 0.000040 -0.000197 0.000003 0.000000 0.000000 -0.000001 2 F 0.000000 -0.059989 0.002827 -0.000048 0.002826 -0.042722 3 F 0.000000 0.003468 -0.038529 0.287207 -0.043448 0.003238 4 O -0.000110 -0.046436 -0.007476 0.000758 -0.000005 -0.000061 5 N 0.000000 -0.003223 0.000932 -0.000017 0.000013 -0.000008 6 N 0.000002 -0.000130 0.000045 0.000002 0.000000 0.000001 7 N 0.000000 -0.000255 -0.000162 -0.000014 0.000000 0.000004 8 N -0.007586 0.000027 -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 -0.000018 0.000083 0.000003 0.000000 -0.000001 11 C 0.000000 0.004340 0.001743 -0.000012 -0.000056 -0.000315 12 C -0.000003 -0.065078 0.000827 -0.000018 0.000003 -0.000116 13 C 0.000007 0.290516 -0.035896 0.005233 -0.000177 0.006585 14 C -0.000021 -0.045384 0.000408 -0.000025 0.000017 -0.000117 15 C -0.000003 -0.009704 0.001256 0.000006 0.000011 -0.000126 16 C -0.000127 0.005399 -0.000094 0.000001 0.000000 -0.000001 17 C 0.010595 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.041842 0.000005 0.000000 0.000000 0.000000 0.000000 19 C 0.004845 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.485277 0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.061468 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.047583 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.031768 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.479119 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.986333 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 5.223133 0.420999 -0.000216 -0.025418 -0.063832 27 C 0.000000 0.420999 5.148658 0.439700 -0.077236 -0.037270 28 C 0.000000 -0.000216 0.439700 4.549550 0.484896 -0.005443 29 C 0.000000 -0.025418 -0.077236 0.484896 5.048285 0.433545 30 C 0.000000 -0.063832 -0.037270 -0.005443 0.433545 5.013913 31 C 0.000000 0.401647 -0.027652 -0.045340 -0.021601 0.501255 32 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000294 -0.000286 -0.000032 0.000050 0.000811 34 H 0.000383 0.005872 0.000150 -0.000006 0.000000 0.000003 35 H 0.000000 -0.009872 -0.000301 0.000011 -0.000017 0.000245 36 H -0.000179 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.005097 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000581 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.030659 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.372030 -0.000001 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 -0.033851 0.363625 -0.038296 0.006111 -0.000257 42 H 0.000000 -0.000058 0.005983 -0.034022 0.367303 -0.033279 43 H 0.000000 0.005989 0.000249 0.003321 -0.031272 0.361600 44 H 0.000000 -0.008879 -0.000193 0.000008 -0.000014 0.000204 45 H -0.000001 0.005229 -0.000085 0.000001 0.000000 0.000000 46 H -0.000009 -0.001773 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 0.007999 0.000301 -0.000093 -0.000016 -0.000017 31 32 33 34 35 36 1 S -0.000025 0.000000 0.000000 0.001198 -0.002115 -0.030008 2 F 0.279480 0.000000 0.000119 0.000001 0.016057 0.000000 3 F 0.000107 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.002914 0.000002 0.000010 0.278319 0.003485 0.000000 5 N -0.001152 0.005524 -0.042817 -0.000485 0.000021 0.000000 6 N -0.000015 -0.048797 0.003753 0.001962 -0.000002 0.000000 7 N 0.000037 -0.042528 -0.030896 0.000003 0.000000 0.000000 8 N 0.000005 0.000000 0.000000 0.056867 0.004157 0.004407 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000001 0.398109 0.005216 0.000014 0.000000 0.000000 11 C 0.000184 0.006007 0.384869 0.000033 -0.000002 0.000000 12 C -0.001302 -0.000147 0.001820 -0.001904 -0.002019 0.000000 13 C -0.057261 0.000002 -0.000168 -0.028357 -0.027398 0.000001 14 C -0.003790 0.000000 0.000005 -0.008890 0.359600 -0.000043 15 C -0.002444 0.000000 0.000000 0.000522 -0.034417 0.000001 16 C 0.000188 0.000000 0.000000 -0.006988 -0.033825 0.001944 17 C 0.000000 0.000000 0.000000 0.000472 0.000025 0.361162 18 C 0.000000 0.000000 0.000000 0.000219 0.000028 -0.006275 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 -0.000925 0.000003 -0.006310 21 C 0.000000 0.000000 0.000000 -0.000007 0.000000 0.002688 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000065 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 0.000383 0.000000 -0.000179 26 C 0.401647 0.000000 0.000294 0.005872 -0.009872 0.000000 27 C -0.027652 0.000001 -0.000286 0.000150 -0.000301 0.000000 28 C -0.045340 0.000000 -0.000032 -0.000006 0.000011 0.000000 29 C -0.021601 0.000000 0.000050 0.000000 -0.000017 0.000000 30 C 0.501255 0.000000 0.000811 0.000003 0.000245 0.000000 31 C 4.676565 0.000000 0.002003 -0.000118 0.002344 0.000000 32 H 0.000000 0.552816 -0.000143 0.000000 0.000000 0.000000 33 H 0.002003 -0.000143 0.517752 -0.000002 -0.000002 0.000000 34 H -0.000118 0.000000 -0.000002 0.359621 0.000006 -0.000003 35 H 0.002344 0.000000 -0.000002 0.000006 0.589361 -0.000003 36 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 0.497136 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002091 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 0.001569 0.000000 -0.000006 41 H 0.005341 0.000000 0.000000 -0.000301 -0.000025 0.000000 42 H 0.003984 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.030581 0.000000 0.000015 0.000000 0.000002 0.000000 44 H 0.000633 0.000006 0.001175 0.000020 0.001049 0.000000 45 H 0.000135 -0.000014 -0.000096 0.002620 0.000168 -0.000001 46 H 0.000053 0.000000 0.000000 0.000126 0.005063 0.000000 47 H 0.000072 0.000000 0.000000 -0.000051 -0.003250 0.000000 48 H 0.001653 0.000000 0.000000 -0.000038 -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 -0.000892 -0.001152 4 O 0.000000 0.000000 0.000000 0.000090 0.016920 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 0.010647 0.000003 0.000000 9 N -0.000001 0.000555 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 0.000517 0.000000 13 C 0.000000 0.000000 0.000000 -0.000029 -0.014496 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 -0.000202 -0.000008 0.000000 17 C 0.005157 0.000004 0.000002 0.000348 0.000000 0.000000 18 C -0.011459 -0.000176 -0.000168 -0.012431 0.000000 0.000000 19 C -0.000219 -0.006532 -0.006640 -0.000206 0.000000 0.000000 20 C -0.036138 0.003073 0.003105 -0.038643 0.000000 0.000000 21 C 0.367966 -0.030077 0.000537 0.005092 0.000000 0.000000 22 C -0.034189 0.374198 0.004399 0.000527 0.000000 0.000000 23 C 0.003708 -0.041664 -0.042076 0.003823 0.000000 0.000000 24 C 0.000552 0.004355 0.375020 -0.037196 0.000000 0.000000 25 C 0.005097 0.000581 -0.030659 0.372030 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.033851 -0.000058 27 C 0.000000 0.000000 0.000000 0.000000 0.363625 0.005983 28 C 0.000000 0.000000 0.000000 0.000000 -0.038296 -0.034022 29 C 0.000000 0.000000 0.000000 0.000000 0.006111 0.367303 30 C 0.000000 0.000000 0.000000 0.000000 -0.000257 -0.033279 31 C 0.000000 0.000000 0.000000 0.000000 0.005341 0.003984 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 0.001569 -0.000301 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002091 -0.000001 0.000000 -0.000006 0.000000 0.000000 37 H 0.579172 -0.005132 0.000016 -0.000146 0.000000 0.000000 38 H -0.005132 0.566772 -0.000143 0.000015 0.000000 0.000000 39 H 0.000016 -0.000143 0.567770 -0.005041 0.000000 0.000000 40 H -0.000146 0.000015 -0.005041 0.570857 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.559873 -0.000135 42 H 0.000000 0.000000 0.000000 0.000000 -0.000135 0.565565 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005792 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 0.000151 -0.000719 0.000100 0.002944 -0.000246 2 F 0.000005 0.014713 0.000135 -0.000005 -0.000003 0.000043 3 F -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003339 -0.002240 0.011235 0.000155 0.000019 5 N 0.000000 -0.032155 -0.032523 -0.000001 0.000001 0.000000 6 N 0.000000 0.003069 0.004380 0.000000 0.000000 0.000000 7 N 0.000000 0.000133 -0.000217 0.000000 0.000000 0.000000 8 N 0.000000 0.000171 0.002821 0.004466 -0.000336 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000238 0.000077 0.000000 0.000000 0.000000 11 C -0.000003 -0.001157 0.004130 0.000000 0.000000 0.000000 12 C 0.000005 0.359001 0.368851 0.000405 -0.000067 0.000061 13 C -0.000130 -0.028661 -0.032565 -0.006704 0.004321 -0.008259 14 C 0.000000 0.000782 -0.009543 -0.033491 -0.028948 -0.028322 15 C 0.000001 -0.000121 0.000047 0.382109 0.379746 0.378357 16 C 0.000000 0.000335 0.006400 -0.008595 -0.003104 0.005306 17 C 0.000000 0.000000 -0.000109 -0.000006 -0.000106 0.000001 18 C 0.000000 -0.000010 0.000537 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 -0.000030 -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 0.005989 -0.008879 0.005229 -0.001773 0.000076 0.007999 27 C 0.000249 -0.000193 -0.000085 0.000474 0.000015 0.000301 28 C 0.003321 0.000008 0.000001 0.000000 0.000001 -0.000093 29 C -0.031272 -0.000014 0.000000 -0.000001 0.000000 -0.000016 30 C 0.361600 0.000204 0.000000 0.000004 0.000000 -0.000017 31 C -0.030581 0.000633 0.000135 0.000053 0.000072 0.001653 32 H 0.000000 0.000006 -0.000014 0.000000 0.000000 0.000000 33 H 0.000015 0.001175 -0.000096 0.000000 0.000000 0.000000 34 H 0.000000 0.000020 0.002620 0.000126 -0.000051 -0.000038 35 H 0.000002 0.001049 0.000168 0.005063 -0.003250 -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 -0.005792 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.562260 0.000001 0.000000 0.000000 0.000000 -0.000001 44 H 0.000001 0.558235 -0.022792 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.022792 0.553874 -0.000010 -0.000003 -0.000004 46 H 0.000000 -0.000013 -0.000010 0.575650 -0.028522 -0.026973 47 H 0.000000 -0.000001 -0.000003 -0.028522 0.582020 -0.027643 48 H -0.000001 -0.000006 -0.000004 -0.026973 -0.027643 0.576039 Mulliken charges: 1 1 S 0.294607 2 F -0.302788 3 F -0.306473 4 O -0.597222 5 N -0.258486 6 N -0.298308 7 N -0.506227 8 N -0.522870 9 N -0.533548 10 C 0.207418 11 C 0.278499 12 C -0.067887 13 C 0.265999 14 C -0.123961 15 C -0.310629 16 C 0.090752 17 C -0.342782 18 C 0.266789 19 C 0.256287 20 C 0.101553 21 C -0.132176 22 C -0.090840 23 C 0.091794 24 C -0.087022 25 C -0.122854 26 C -0.000679 27 C -0.163097 28 C 0.352885 29 C -0.143800 30 C -0.137843 31 C 0.312676 32 H 0.129163 33 H 0.156549 34 H 0.338066 35 H 0.135032 36 H 0.173333 37 H 0.123564 38 H 0.134172 39 H 0.133332 40 H 0.128797 41 H 0.135391 42 H 0.131617 43 H 0.134338 44 H 0.151239 45 H 0.151568 46 H 0.126254 47 H 0.122706 48 H 0.125115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294607 2 F -0.302788 3 F -0.306473 4 O -0.259156 5 N -0.258486 6 N -0.298308 7 N -0.506227 8 N -0.522870 9 N -0.533548 10 C 0.336581 11 C 0.435048 12 C 0.234920 13 C 0.265999 14 C 0.011071 15 C 0.063445 16 C 0.090752 17 C -0.169449 18 C 0.266789 19 C 0.256287 20 C 0.101553 21 C -0.008612 22 C 0.043332 23 C 0.091794 24 C 0.046311 25 C 0.005943 26 C -0.000679 27 C -0.027707 28 C 0.352885 29 C -0.012182 30 C -0.003505 31 C 0.312676 APT charges: 1 1 S -0.192199 2 F -0.659448 3 F -0.671420 4 O -0.942738 5 N -0.330633 6 N -0.313305 7 N -0.647671 8 N -0.758956 9 N -0.628523 10 C 0.297899 11 C 0.400294 12 C 0.316574 13 C 0.684190 14 C 0.010308 15 C 0.013924 16 C 0.500526 17 C -0.038311 18 C 0.124623 19 C 0.530592 20 C 0.382651 21 C -0.212251 22 C 0.093431 23 C -0.171737 24 C 0.112871 25 C -0.226895 26 C -0.036159 27 C -0.145065 28 C 0.689118 29 C -0.093680 30 C -0.043187 31 C 0.539499 32 H 0.062745 33 H 0.105283 34 H 0.553257 35 H 0.016499 36 H 0.126862 37 H 0.055479 38 H 0.056259 39 H 0.055058 40 H 0.084683 41 H 0.133106 42 H 0.076987 43 H 0.076179 44 H 0.027995 45 H 0.002887 46 H 0.015390 47 H -0.015339 48 H -0.017652 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.192199 2 F -0.659448 3 F -0.671420 4 O -0.389481 5 N -0.330633 6 N -0.313305 7 N -0.647671 8 N -0.758956 9 N -0.628523 10 C 0.360643 11 C 0.505577 12 C 0.347455 13 C 0.684190 14 C 0.026807 15 C -0.003677 16 C 0.500526 17 C 0.088551 18 C 0.124623 19 C 0.530592 20 C 0.382651 21 C -0.156772 22 C 0.149690 23 C -0.171737 24 C 0.167929 25 C -0.142212 26 C -0.036159 27 C -0.011960 28 C 0.689118 29 C -0.016693 30 C 0.032992 31 C 0.539499 Electronic spatial extent (au): = 100148.3151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3643 Y= 0.7451 Z= -3.0490 Tot= 11.7897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.7054 YY= -193.9575 ZZ= -230.3697 XY= -92.2600 XZ= -86.1832 YZ= -5.2572 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3054 YY= 14.0534 ZZ= -22.3588 XY= -92.2600 XZ= -86.1832 YZ= -5.2572 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.5115 YYY= -5071.0534 ZZZ= -3871.8572 XYY= -957.8511 XXY= -1662.3306 XXZ= -1204.4034 XZZ= -963.1300 YZZ= -1529.0268 YYZ= -1181.2055 XYZ= -533.4996 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.0662 YYYY= -93355.7490 ZZZZ= -58622.8614 XXXY= -2114.1856 XXXZ= -2733.7136 YYYX= -11273.5398 YYYZ= -26852.5547 ZZZX= -12009.6358 ZZZY= -23545.2607 XXYY= -15985.1967 XXZZ= -10825.4567 YYZZ= -21395.0736 XXYZ= -8357.5734 YYXZ= -4745.9203 ZZXY= -5146.2331 N-N= 3.102997374127D+03 E-N=-1.040680614866D+04 KE= 1.781547322732D+03 Exact polarizability: 419.512 -77.834 261.794 46.345 -98.725 439.321 Approx polarizability: 527.698-106.543 311.297 36.250-103.655 498.940 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 --- -5.9636 -0.0018 -0.0001 0.0012 2.4480 6.4526 Low frequencies --- 12.6896 20.6632 24.0237 Diagonal vibrational polarizability: 86.3648416 96.2826639 116.9618601 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 -- 11.9778 20.2844 23.9119 Red. masses -- 8.2600 3.8284 7.2319 Frc consts -- 0.0007 0.0009 0.0024 IR Inten -- 0.2567 0.2124 0.2894 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 0.06 0.01 0.00 0.00 -0.01 0.10 0.05 2 9 0.00 -0.06 -0.04 0.00 -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 0.01 -0.04 0.07 0.06 5 7 -0.05 0.11 -0.07 -0.02 0.01 0.00 -0.06 0.02 0.04 6 7 0.00 0.17 -0.11 -0.01 0.02 -0.01 -0.19 0.05 0.22 7 7 -0.16 0.20 -0.13 -0.06 0.05 0.00 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 -0.25 -0.03 -0.03 -0.05 -0.01 0.10 -0.04 -0.16 10 6 -0.07 0.22 -0.15 -0.03 0.04 -0.01 -0.10 -0.02 0.26 11 6 -0.15 0.13 -0.08 -0.05 0.03 0.01 0.10 -0.07 -0.02 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 0.00 -0.02 0.01 0.02 16 6 0.04 0.04 0.04 0.01 -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 0.00 0.05 0.01 19 6 -0.06 -0.20 -0.01 -0.02 -0.04 0.00 0.07 -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 -0.13 0.02 0.11 0.22 0.03 0.05 0.01 -0.02 22 6 -0.05 -0.19 0.00 0.10 0.20 0.03 0.07 -0.01 -0.05 23 6 -0.03 -0.14 0.00 -0.01 -0.02 0.00 0.05 0.00 -0.09 24 6 0.01 -0.03 0.02 -0.10 -0.22 -0.03 0.01 0.01 -0.10 25 6 0.03 0.02 0.03 -0.09 -0.21 -0.03 -0.01 0.03 -0.06 26 6 0.03 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.02 -0.01 27 6 0.04 -0.02 0.03 0.02 0.01 0.01 0.02 -0.02 0.04 28 6 0.04 -0.06 0.01 0.02 0.01 0.01 0.06 -0.07 0.02 29 6 0.02 -0.10 -0.02 0.02 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 0.28 -0.19 -0.03 0.06 -0.02 -0.17 -0.02 0.39 33 1 -0.20 0.08 -0.05 -0.07 0.02 0.02 0.22 -0.12 -0.15 34 1 0.03 0.04 0.04 0.01 0.00 0.00 -0.06 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 0.00 0.01 0.03 0.12 0.06 37 1 -0.05 -0.18 0.02 0.20 0.40 0.05 0.06 0.01 0.01 38 1 -0.09 -0.27 -0.01 0.18 0.37 0.06 0.10 -0.02 -0.05 39 1 0.02 0.01 0.02 -0.18 -0.39 -0.06 0.00 0.01 -0.13 40 1 0.06 0.11 0.04 -0.17 -0.36 -0.06 -0.04 0.04 -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 0.01 -0.05 0.09 -0.15 45 1 0.03 0.06 0.00 0.00 -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 -0.02 -0.01 -0.01 0.00 0.04 48 1 0.07 -0.05 0.06 0.03 -0.02 0.00 -0.03 -0.01 0.02 4 5 6 A A A Frequencies -- 32.6417 35.9108 44.3050 Red. masses -- 8.3945 9.6089 7.6827 Frc consts -- 0.0053 0.0073 0.0089 IR Inten -- 1.8937 1.3016 0.3491 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 0.27 -0.07 0.23 0.26 0.19 -0.03 -0.02 -0.07 4 8 0.05 0.03 -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 -0.06 -0.03 -0.09 0.05 6 7 -0.06 -0.02 0.07 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 0.23 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 0.07 0.04 -0.10 -0.22 -0.05 -0.03 0.08 11 6 0.11 -0.11 -0.08 -0.05 -0.06 -0.08 -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 -0.08 -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 -0.07 0.03 0.07 -0.02 20 6 0.04 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 -0.03 -0.03 22 6 -0.04 0.00 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 -0.03 24 6 0.01 -0.01 0.10 -0.01 0.03 -0.04 -0.01 0.02 -0.03 25 6 0.05 0.03 0.07 -0.04 0.01 -0.02 -0.02 0.00 -0.03 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 -0.05 -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 0.15 0.13 0.09 0.00 0.03 0.00 30 6 -0.15 -0.03 -0.03 0.07 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 -0.30 -0.04 -0.05 0.05 33 1 0.18 -0.14 -0.16 -0.10 -0.05 -0.03 -0.19 0.13 0.30 34 1 0.09 0.03 -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 0.04 0.01 -0.02 -0.07 0.04 -0.04 -0.06 -0.02 38 1 -0.08 -0.02 0.04 0.04 -0.03 -0.01 -0.01 -0.02 -0.03 39 1 0.01 -0.02 0.12 -0.01 0.06 -0.07 0.00 0.04 -0.03 40 1 0.09 0.04 0.08 -0.07 0.03 -0.02 -0.03 0.00 -0.03 41 1 0.04 0.17 -0.09 0.06 0.07 0.11 -0.01 -0.08 -0.08 42 1 -0.15 0.12 -0.03 0.21 0.20 0.12 -0.01 0.06 0.01 43 1 -0.20 -0.08 -0.01 0.07 0.00 0.01 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 -0.04 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 -- 60.6077 69.8066 77.4377 Red. masses -- 8.4554 5.7452 6.0697 Frc consts -- 0.0183 0.0165 0.0214 IR Inten -- 3.4621 0.1982 0.4765 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 0.00 0.03 -0.01 -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 0.10 0.03 0.11 0.04 -0.09 0.03 0.24 10 6 -0.01 0.11 0.01 0.11 -0.04 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 0.06 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 0.13 0.05 0.00 0.03 0.02 -0.01 -0.01 0.13 20 6 -0.08 -0.20 -0.04 -0.02 -0.06 -0.02 0.10 -0.07 -0.04 21 6 -0.08 -0.17 -0.04 -0.03 -0.05 -0.02 0.05 -0.05 -0.04 22 6 -0.06 -0.10 -0.02 -0.02 -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 -0.04 -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 0.00 0.02 -0.10 -0.16 -0.08 0.09 0.07 -0.02 30 6 -0.03 0.01 0.03 -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 -0.04 0.18 0.06 0.14 -0.12 -0.06 -0.07 -0.03 0.06 33 1 0.14 -0.21 -0.29 -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 0.00 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 0.05 -0.03 -0.08 38 1 -0.04 -0.04 -0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 39 1 -0.06 -0.17 0.00 -0.03 -0.07 0.00 0.10 -0.07 0.10 40 1 -0.11 -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 -0.01 0.01 -0.14 -0.24 -0.10 0.15 0.11 -0.01 43 1 -0.04 0.00 0.05 -0.19 -0.31 -0.14 0.13 0.15 -0.06 44 1 0.00 0.02 0.03 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 0.08 0.02 0.00 -0.10 0.13 0.02 -0.35 0.16 -0.03 10 11 12 A A A Frequencies -- 93.1480 107.6215 141.7934 Red. masses -- 5.2298 5.7210 6.0143 Frc consts -- 0.0267 0.0390 0.0712 IR Inten -- 0.0959 0.2230 5.1784 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 0.01 -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 0.02 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 -0.01 -0.05 0.17 0.07 -0.08 -0.24 0.08 0.23 10 6 -0.03 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 -0.19 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 -0.04 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 0.09 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 -0.03 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 0.04 0.00 0.08 0.14 -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 0.03 32 1 -0.10 0.40 0.28 -0.02 -0.10 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 0.11 0.07 -0.01 -0.08 38 1 0.00 0.00 0.02 -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 0.02 -0.06 -0.09 -0.08 -0.11 -0.11 -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 -0.03 -0.11 0.11 -0.12 0.02 0.06 -0.02 46 1 -0.26 -0.07 -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 -- 152.0920 159.6242 173.9059 Red. masses -- 8.4787 7.9217 7.3783 Frc consts -- 0.1156 0.1189 0.1315 IR Inten -- 8.3345 1.3269 1.9323 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 0.11 -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 -0.04 -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 0.04 0.02 0.00 -0.03 0.15 0.02 0.01 7 7 -0.07 -0.05 -0.03 0.03 0.05 0.04 0.01 0.08 0.03 8 7 0.04 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 -0.09 -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 -0.01 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 0.03 -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 -0.06 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 -0.14 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 0.20 0.05 -0.08 -0.05 0.00 39 1 -0.06 -0.14 -0.09 0.10 0.18 0.07 -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 -0.12 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 -- 188.2152 202.7346 221.9255 Red. masses -- 5.0706 3.8225 1.3823 Frc consts -- 0.1058 0.0926 0.0401 IR Inten -- 1.7894 6.8726 0.1306 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 0.02 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 -0.02 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 0.05 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 -- 225.0247 252.5679 273.2797 Red. masses -- 4.6979 6.1493 7.6476 Frc consts -- 0.1402 0.2311 0.3365 IR Inten -- 2.2892 0.2025 1.2048 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 -0.02 -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 -0.06 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 0.02 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 -0.22 -0.12 -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 -0.15 0.05 -0.03 0.16 0.07 -0.01 0.28 0.07 -0.07 22 23 24 A A A Frequencies -- 284.8828 288.8175 295.1978 Red. masses -- 5.9656 4.5666 6.1431 Frc consts -- 0.2853 0.2244 0.3154 IR Inten -- 0.2973 0.7291 7.1922 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.09 0.06 -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 -0.06 -0.03 -0.04 0.17 0.09 0.11 -0.19 -0.02 6 7 0.01 -0.04 -0.01 -0.01 0.11 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 -0.04 -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 -0.05 -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 -0.05 -0.03 -0.03 -0.02 -0.01 15 6 0.09 0.10 -0.10 -0.12 -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 0.16 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 0.04 0.21 0.02 0.04 0.05 0.04 0.03 0.00 0.05 20 6 -0.03 -0.11 -0.04 0.00 -0.03 -0.02 0.01 -0.01 -0.03 21 6 -0.11 -0.19 -0.06 -0.02 -0.07 -0.03 0.01 -0.03 -0.03 22 6 -0.03 0.04 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 23 6 0.06 0.23 0.03 0.04 0.06 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 0.14 0.12 0.07 0.30 0.06 0.01 0.17 -0.01 37 1 -0.18 -0.30 -0.11 -0.05 -0.13 -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 -0.02 0.03 0.01 -0.03 0.02 0.02 -0.03 0.03 40 1 -0.12 -0.30 -0.07 -0.01 -0.12 -0.01 0.05 -0.06 0.01 41 1 -0.02 -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 0.00 -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 -0.33 -0.04 -0.20 0.40 -0.14 -0.07 0.32 48 1 0.29 0.22 -0.07 -0.35 -0.34 0.07 -0.31 -0.24 0.06 25 26 27 A A A Frequencies -- 316.2812 341.7676 377.6811 Red. masses -- 7.4103 8.5589 4.1142 Frc consts -- 0.4367 0.5890 0.3458 IR Inten -- 5.6421 5.3908 5.7902 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 -0.02 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 -0.20 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 0.00 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 0.00 0.00 0.03 38 1 -0.04 0.03 -0.02 0.07 -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 -- 389.4985 396.5390 404.0818 Red. masses -- 4.6671 2.8400 5.7873 Frc consts -- 0.4172 0.2631 0.5568 IR Inten -- 3.8331 5.6645 7.7142 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 0.04 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 -0.02 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 -0.04 -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 0.04 -0.11 0.03 -0.06 0.15 0.05 -0.08 0.08 13 6 0.04 -0.01 0.00 -0.07 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 0.02 -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 -0.11 -0.19 -0.06 -0.06 -0.09 -0.04 0.02 -0.02 -0.08 32 1 0.01 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 -0.02 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 0.32 0.11 0.18 0.15 0.11 -0.11 0.23 -0.20 43 1 -0.15 -0.23 -0.06 -0.05 -0.16 -0.10 -0.15 0.00 0.00 44 1 0.11 0.08 -0.38 -0.15 -0.12 0.57 -0.09 -0.16 0.31 45 1 -0.31 0.17 -0.11 0.47 -0.27 0.14 0.32 -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 -- 409.2522 438.1465 464.1708 Red. masses -- 2.9875 5.5479 12.8613 Frc consts -- 0.2948 0.6275 1.6326 IR Inten -- 0.1303 1.6902 1.7426 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 0.00 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 0.01 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 0.01 0.00 -0.11 -0.02 0.16 0.00 -0.01 0.01 19 6 0.01 0.01 0.00 -0.15 -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 -0.01 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 0.08 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 0.01 -0.01 0.01 0.03 -0.07 -0.02 -0.23 0.12 0.02 43 1 0.01 0.00 0.00 0.06 0.08 -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 -0.16 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 -- 473.4196 480.4252 535.9701 Red. masses -- 5.3832 3.4548 7.1844 Frc consts -- 0.7109 0.4698 1.2160 IR Inten -- 3.3489 2.5719 10.2704 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 0.04 -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 0.21 -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 0.06 18 6 -0.02 0.05 0.07 -0.02 0.01 0.04 -0.10 0.06 -0.04 19 6 0.08 0.28 0.08 0.00 0.06 0.03 0.15 -0.09 0.20 20 6 0.16 0.25 0.02 0.05 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 0.22 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 -0.22 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 0.02 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 -- 542.0350 568.3995 568.8200 Red. masses -- 4.6521 3.6540 6.2913 Frc consts -- 0.8053 0.6955 1.1993 IR Inten -- 19.4933 4.0173 3.1926 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 0.00 -0.01 2 9 0.00 -0.05 0.11 -0.02 0.01 -0.06 0.01 -0.01 0.03 3 9 -0.08 0.05 -0.03 -0.01 -0.04 0.03 0.01 0.02 -0.02 4 8 0.04 -0.03 0.14 -0.02 0.08 0.02 0.01 -0.04 -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 -0.02 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 -0.02 0.00 0.01 0.01 0.02 0.03 9 7 0.05 -0.05 0.04 -0.04 -0.04 0.00 -0.09 -0.03 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 -0.01 -0.02 12 6 0.06 -0.08 -0.10 0.04 -0.11 -0.11 -0.03 0.06 0.06 13 6 0.06 -0.02 -0.09 -0.05 -0.05 -0.11 0.01 0.01 0.07 14 6 0.09 0.02 -0.03 -0.09 0.02 -0.01 0.05 -0.04 0.03 15 6 0.01 0.01 -0.01 0.01 0.03 0.01 0.00 -0.02 -0.01 16 6 0.03 0.07 0.01 0.00 0.05 0.01 0.01 -0.01 0.02 17 6 -0.03 0.01 0.05 -0.01 0.03 0.03 0.00 0.03 0.01 18 6 -0.05 -0.01 0.00 -0.03 -0.05 0.00 -0.01 -0.02 -0.01 19 6 0.05 0.01 0.07 0.10 0.12 -0.04 0.37 0.03 -0.35 20 6 -0.04 0.03 -0.04 -0.01 -0.06 -0.02 0.03 -0.07 -0.11 21 6 -0.01 0.03 -0.05 0.03 0.03 0.00 0.06 0.02 -0.08 22 6 -0.02 0.00 -0.06 -0.02 -0.02 0.03 -0.12 0.01 0.15 23 6 0.01 -0.02 0.01 -0.06 -0.08 0.00 -0.13 -0.07 0.10 24 6 -0.05 0.01 -0.02 -0.03 -0.02 0.02 -0.16 0.03 0.13 25 6 -0.04 0.04 -0.02 0.03 0.03 0.00 0.05 0.03 -0.07 26 6 -0.08 0.06 -0.11 0.00 -0.12 -0.06 -0.01 0.05 0.04 27 6 -0.02 -0.03 0.10 0.04 -0.05 -0.03 -0.03 0.03 0.01 28 6 0.04 -0.02 0.13 0.09 0.17 0.06 -0.03 -0.07 -0.03 29 6 0.08 -0.07 0.04 -0.08 -0.04 0.03 0.04 0.02 -0.03 30 6 -0.04 0.09 -0.19 -0.02 0.00 0.08 0.02 0.00 -0.04 31 6 -0.07 0.14 -0.14 0.08 0.08 0.08 -0.03 -0.03 -0.04 32 1 0.01 -0.02 -0.02 0.04 -0.02 -0.04 -0.02 0.01 0.02 33 1 -0.03 0.04 0.05 -0.02 0.07 0.08 0.02 -0.03 -0.04 34 1 -0.29 -0.28 -0.05 0.07 0.34 0.18 0.02 -0.10 -0.05 35 1 0.11 0.04 -0.05 -0.09 0.03 0.00 0.04 -0.05 0.02 36 1 -0.03 0.05 0.05 -0.03 0.07 0.02 -0.01 0.00 0.00 37 1 0.00 0.03 -0.03 0.09 0.17 -0.01 0.08 0.22 -0.20 38 1 -0.07 0.02 -0.07 0.02 0.10 0.05 -0.21 0.21 0.14 39 1 -0.06 0.02 -0.06 0.04 0.08 0.07 -0.06 0.10 0.28 40 1 -0.02 0.03 -0.02 0.12 0.16 0.02 0.27 0.09 -0.02 41 1 -0.14 -0.08 0.25 -0.02 -0.19 -0.12 -0.01 0.08 0.05 42 1 0.27 -0.26 0.00 -0.29 -0.29 -0.07 0.13 0.12 0.01 43 1 0.04 0.05 -0.41 -0.15 -0.18 0.06 0.07 0.07 -0.04 44 1 0.03 -0.11 -0.06 -0.03 -0.11 0.10 0.01 0.06 -0.05 45 1 0.07 -0.16 -0.13 0.16 -0.29 -0.15 -0.09 0.16 0.09 46 1 -0.02 -0.05 -0.06 0.06 0.12 0.09 -0.03 -0.08 -0.09 47 1 -0.02 0.07 0.05 0.05 -0.06 -0.08 -0.03 0.02 0.00 48 1 -0.04 0.00 -0.01 0.09 0.03 0.01 -0.04 0.03 0.00 40 41 42 A A A Frequencies -- 569.8959 582.2161 598.8395 Red. masses -- 4.5514 4.4895 1.3119 Frc consts -- 0.8709 0.8966 0.2772 IR Inten -- 15.2490 4.4955 189.6799 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 0.04 -0.03 -0.06 0.03 -0.02 -0.02 13 6 0.03 0.07 -0.03 0.03 0.06 -0.12 0.02 0.00 -0.01 14 6 0.05 0.04 -0.12 0.01 0.08 -0.14 -0.01 0.02 -0.01 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 0.14 -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 0.05 0.01 0.00 0.09 -0.02 -0.01 0.01 0.00 0.01 28 6 -0.09 -0.14 -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 -0.11 -0.08 -0.06 -0.12 0.10 0.03 0.32 0.76 0.50 35 1 0.04 0.02 -0.16 0.00 0.06 -0.16 -0.01 0.02 0.02 36 1 -0.03 0.12 0.07 -0.17 0.15 0.09 0.01 -0.04 -0.01 37 1 0.17 0.30 0.12 -0.10 -0.27 -0.12 0.01 0.01 0.01 38 1 0.18 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 0.10 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 0.11 0.30 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 -0.10 -0.05 -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 -0.16 -0.09 -0.03 -0.18 -0.08 0.00 -0.05 0.00 43 44 45 A A A Frequencies -- 625.9908 636.3963 646.4685 Red. masses -- 3.5901 5.0356 4.6972 Frc consts -- 0.8289 1.2016 1.1566 IR Inten -- 12.1934 11.2565 10.0787 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 -0.09 -0.03 0.00 5 7 -0.01 0.01 0.01 -0.03 0.05 0.05 -0.04 0.08 0.09 6 7 0.01 -0.02 -0.02 0.02 -0.05 -0.06 0.03 -0.08 -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 0.10 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 -0.07 -0.01 -0.01 -0.03 0.01 0.00 0.01 16 6 0.14 0.24 0.10 -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 0.00 -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 -0.16 0.09 -0.23 -0.23 34 1 0.18 0.39 0.26 0.30 0.26 0.19 -0.16 0.04 0.02 35 1 0.07 -0.11 -0.03 0.03 0.15 -0.21 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 -0.10 -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 -0.08 -0.02 0.00 -0.19 -0.06 42 1 -0.07 -0.11 -0.06 -0.04 -0.26 -0.17 -0.20 -0.24 -0.01 43 1 0.02 0.00 0.01 0.13 0.03 -0.06 -0.03 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 -0.23 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 -- 659.5244 667.0025 693.5214 Red. masses -- 7.1763 4.1544 3.6382 Frc consts -- 1.8391 1.0890 1.0310 IR Inten -- 1.6869 29.1421 34.6618 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 0.03 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 0.10 -0.11 0.15 0.18 8 7 0.04 -0.03 -0.04 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 0.01 -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 0.01 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 0.10 -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 0.01 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 -0.08 0.13 0.14 0.33 -0.38 -0.47 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 -0.15 -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 -- 700.0264 710.7218 721.0237 Red. masses -- 5.6593 5.6281 4.9908 Frc consts -- 1.6340 1.6750 1.5287 IR Inten -- 14.6481 24.8564 12.9825 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 0.05 -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 -0.01 -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 0.11 -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 -0.01 0.01 -0.01 -0.05 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.13 0.00 0.03 -0.17 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 0.00 0.03 -0.08 -0.05 -0.20 -0.16 45 1 0.03 -0.10 -0.06 -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 0.21 0.06 0.10 0.03 0.01 52 53 54 A A A Frequencies -- 735.9683 759.6609 772.8378 Red. masses -- 2.0026 4.8268 5.5769 Frc consts -- 0.6391 1.6411 1.9625 IR Inten -- 12.8361 24.0365 47.2542 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 -0.03 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 -0.04 -0.02 0.01 11 6 0.00 0.00 0.00 -0.08 -0.02 -0.06 -0.03 -0.01 -0.03 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 0.03 0.05 0.02 18 6 -0.02 -0.06 -0.02 0.03 0.00 0.02 0.00 -0.06 -0.02 19 6 0.02 0.04 0.01 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 -0.02 -0.01 0.01 22 6 0.03 0.07 0.01 -0.03 0.00 0.00 0.00 0.02 0.02 23 6 -0.07 -0.13 -0.02 0.00 0.02 -0.01 -0.02 -0.03 -0.01 24 6 0.03 0.07 0.01 0.00 0.00 -0.03 0.01 0.02 -0.01 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 -0.27 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 0.13 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 -0.01 -0.05 -0.01 36 1 0.18 0.78 0.29 0.04 -0.01 0.01 -0.05 -0.26 -0.10 37 1 -0.11 -0.25 -0.03 -0.03 0.06 -0.02 -0.07 -0.08 -0.02 38 1 0.04 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 -0.07 -0.09 -0.04 41 1 0.00 0.01 -0.01 0.12 -0.02 -0.08 -0.45 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 0.17 -0.07 -0.12 45 1 0.03 -0.02 -0.02 0.35 0.15 -0.04 0.14 -0.07 -0.16 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 0.03 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 -- 773.6669 779.7910 788.8220 Red. masses -- 2.3583 4.7299 3.5221 Frc consts -- 0.8317 1.6946 1.2912 IR Inten -- 47.1065 9.8016 10.0542 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 0.03 -0.01 -0.02 -0.02 0.01 0.01 0.03 -0.02 -0.02 3 9 0.02 0.00 -0.01 -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 0.02 -0.03 -0.02 0.04 0.03 -0.04 0.16 -0.07 0.03 9 7 -0.02 0.03 -0.02 -0.10 0.06 -0.09 -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 -0.02 0.06 0.01 -0.04 -0.02 0.02 0.06 13 6 0.00 0.00 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 0.10 -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 0.03 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 -0.07 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 -0.02 0.02 0.02 0.04 0.03 0.00 -0.06 -0.04 0.01 27 6 -0.04 0.02 0.01 0.03 -0.02 -0.01 -0.05 0.02 0.02 28 6 0.00 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 0.00 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 -0.19 -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 -0.07 0.01 0.04 0.02 -0.07 -0.06 -0.03 0.10 0.09 42 1 -0.03 0.02 0.02 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 0.03 -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 -- 826.3665 848.6964 856.1397 Red. masses -- 1.4495 1.5373 2.8629 Frc consts -- 0.5832 0.6524 1.2363 IR Inten -- 48.6779 18.2279 21.1654 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 0.00 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 -0.01 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 0.02 -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 -0.05 0.10 0.11 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 -0.19 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 -0.17 -0.25 -0.15 39 1 0.00 0.00 0.00 -0.15 -0.21 -0.05 0.08 0.46 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 0.00 0.00 -0.01 -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 -- 860.7839 868.3458 883.6104 Red. masses -- 1.4384 1.7675 3.9799 Frc consts -- 0.6279 0.7852 1.8308 IR Inten -- 21.2052 30.2357 26.3987 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 -0.02 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 -0.02 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 -0.04 0.00 -0.32 -0.59 -0.11 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 0.04 -0.01 0.00 0.01 0.24 -0.26 -0.47 45 1 0.02 -0.02 -0.01 0.00 0.00 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 -0.02 -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 -0.09 64 65 66 A A A Frequencies -- 891.3889 894.1621 923.5166 Red. masses -- 1.3652 1.4047 5.1983 Frc consts -- 0.6391 0.6617 2.6122 IR Inten -- 28.9194 8.2706 5.2649 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 0.03 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 -- 941.8459 947.3275 973.6514 Red. masses -- 1.4884 2.2705 6.5291 Frc consts -- 0.7779 1.2005 3.6468 IR Inten -- 4.5599 23.4055 20.1578 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 0.03 -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 -0.16 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 -0.03 0.05 -0.04 0.07 -0.08 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 0.01 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 0.01 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 0.10 -0.01 0.01 -0.04 30 6 0.03 0.10 0.02 0.06 0.03 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 0.05 0.09 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 -0.09 -0.13 -0.24 -0.05 -0.07 0.04 42 1 0.31 0.53 0.13 0.17 0.31 0.26 0.02 0.04 -0.03 43 1 -0.37 -0.53 -0.13 -0.06 -0.37 -0.30 -0.06 -0.03 0.05 44 1 -0.09 0.06 0.18 0.23 -0.07 -0.35 0.03 0.05 0.07 45 1 0.16 -0.09 -0.07 -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 -- 978.9791 979.7746 990.7176 Red. masses -- 1.3591 3.3813 1.3259 Frc consts -- 0.7675 1.9125 0.7667 IR Inten -- 0.1957 6.0037 0.3417 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 -0.01 0.00 0.00 0.00 4 8 -0.01 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 0.03 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 -0.01 -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 0.18 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 -0.04 0.04 0.00 0.00 0.00 23 6 -0.01 -0.02 0.00 0.00 0.01 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 0.00 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 0.05 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 0.08 -0.09 -0.19 0.00 0.00 0.00 0.01 38 1 -0.30 -0.65 -0.09 0.11 0.18 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 0.01 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 0.01 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 0.02 -0.04 -0.02 0.11 -0.27 -0.17 0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 1011.4828 1023.8932 1032.7923 Red. masses -- 2.8092 2.1020 2.9572 Frc consts -- 1.6934 1.2983 1.8585 IR Inten -- 20.3632 10.5537 9.2559 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 -0.28 -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 -0.22 -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 -0.07 -0.05 -0.10 -0.05 76 77 78 A A A Frequencies -- 1038.0366 1061.9565 1078.2145 Red. masses -- 3.3742 2.5031 2.4662 Frc consts -- 2.1421 1.6632 1.6892 IR Inten -- 87.1831 48.3020 83.0946 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 0.01 -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 -0.01 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 0.04 -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 -0.26 36 1 0.00 0.01 -0.01 0.19 -0.07 0.08 -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 -0.05 0.05 0.02 79 80 81 A A A Frequencies -- 1104.6227 1116.5586 1130.3908 Red. masses -- 2.8837 2.0260 1.8492 Frc consts -- 2.0732 1.4882 1.3922 IR Inten -- 53.9732 12.9722 4.1046 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 0.05 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 -0.09 -0.15 0.01 0.14 -0.22 -0.11 -0.11 0.41 36 1 0.05 -0.04 0.01 0.29 -0.09 0.09 -0.28 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 -0.03 -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 0.26 -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 -0.15 -0.08 82 83 84 A A A Frequencies -- 1145.9609 1152.3643 1170.9637 Red. masses -- 1.3929 1.6487 1.9787 Frc consts -- 1.0777 1.2900 1.5985 IR Inten -- 14.8096 84.2500 36.4655 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 -0.01 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 -0.04 -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 -0.01 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 0.13 -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 -0.03 0.02 0.00 0.28 -0.14 -0.05 -0.02 0.01 0.00 43 1 0.01 0.00 -0.02 -0.29 -0.02 0.50 0.03 0.00 -0.06 44 1 -0.02 -0.02 0.00 -0.15 -0.20 -0.04 0.06 0.05 -0.01 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 -- 1179.5456 1204.7467 1206.9497 Red. masses -- 2.6678 1.3720 1.9107 Frc consts -- 2.1869 1.1733 1.6399 IR Inten -- 29.5136 25.3602 137.2156 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 0.01 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 0.04 -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 -0.26 -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 -0.14 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 0.03 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 0.17 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 -- 1226.7029 1231.2782 1236.7412 Red. masses -- 2.2625 2.5729 2.0554 Frc consts -- 2.0060 2.2982 1.8523 IR Inten -- 39.5765 18.7518 5.7973 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 0.18 -0.13 0.02 0.05 -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 0.50 -0.21 0.25 37 1 0.10 -0.07 0.13 0.14 -0.10 0.24 -0.20 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 -0.26 -0.20 -0.01 -0.05 -0.04 45 1 -0.08 -0.22 -0.10 0.10 0.31 0.15 0.02 0.07 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 -0.05 -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 -- 1243.9571 1266.0645 1295.7129 Red. masses -- 1.8000 1.5750 6.2406 Frc consts -- 1.6411 1.4875 6.1730 IR Inten -- 21.3444 50.7510 20.3792 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 0.25 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 -0.17 0.11 -0.05 31 6 -0.03 0.01 0.02 -0.05 -0.02 0.14 -0.16 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 -0.03 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 0.16 -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 -0.02 0.29 0.04 -0.59 -0.28 0.13 0.09 44 1 -0.01 0.06 0.04 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 0.01 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 -- 1313.9185 1314.4105 1328.0421 Red. masses -- 3.4446 3.0275 1.4284 Frc consts -- 3.5037 3.0818 1.4844 IR Inten -- 21.3278 43.7702 15.4739 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 -0.04 -0.06 0.10 -0.12 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 0.04 -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 -0.21 0.09 0.11 0.06 -0.02 -0.03 0.02 0.00 -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 -0.01 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 0.13 0.17 -0.09 0.44 0.58 -0.30 -0.04 -0.05 0.02 33 1 0.05 0.04 -0.01 0.18 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 0.11 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 -0.14 0.07 -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 0.19 0.22 0.08 0.10 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 -- 1338.0338 1346.4400 1353.7628 Red. masses -- 2.2051 3.5752 3.9548 Frc consts -- 2.3260 3.8188 4.2704 IR Inten -- 4.4771 0.2404 2.8093 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 0.12 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 -0.01 -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 0.02 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 0.02 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 0.06 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 0.14 -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 0.10 -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 -0.25 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 0.25 0.38 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 -0.27 -0.34 -0.10 45 1 0.00 0.00 0.00 0.32 0.30 0.12 0.25 0.33 0.13 46 1 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 -0.01 -0.04 0.05 0.04 100 101 102 A A A Frequencies -- 1358.2167 1380.9259 1385.7596 Red. masses -- 2.8365 1.6665 1.3597 Frc consts -- 3.0830 1.8723 1.5384 IR Inten -- 3.5473 26.2201 10.7220 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 -0.08 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 -- 1403.3560 1413.7127 1440.0161 Red. masses -- 3.3692 1.2195 2.3695 Frc consts -- 3.9094 1.4360 2.8949 IR Inten -- 31.7395 5.8746 14.2009 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 -0.13 -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 -0.01 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 0.27 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 0.02 -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 -0.07 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 -0.08 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -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 0.20 -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 0.32 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 -0.01 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 -- 1450.1153 1466.3356 1487.9101 Red. masses -- 3.0984 2.1810 2.1547 Frc consts -- 3.8387 2.7629 2.8106 IR Inten -- 27.6637 92.3106 120.4007 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 -0.09 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 0.01 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 -0.15 -0.07 -0.03 34 1 -0.04 0.01 0.00 0.53 -0.24 0.00 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 -0.04 0.07 0.03 -0.03 0.02 42 1 0.08 -0.06 0.02 0.18 -0.12 0.04 0.10 -0.06 0.03 43 1 0.01 -0.02 0.03 0.01 -0.03 0.05 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 0.04 0.07 0.45 0.11 46 1 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 0.03 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 -- 1494.6353 1499.6846 1503.8419 Red. masses -- 1.3709 1.0767 1.0817 Frc consts -- 1.8044 1.4267 1.4414 IR Inten -- 5.5730 2.3838 30.8439 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 -0.69 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 -0.09 0.18 0.13 -0.56 47 1 -0.03 0.03 -0.04 -0.35 0.37 -0.46 -0.08 0.19 0.36 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 -- 1513.0131 1524.8831 1545.2255 Red. masses -- 3.2687 3.2516 6.2704 Frc consts -- 4.4087 4.4547 8.8213 IR Inten -- 2.5112 299.0618 51.6573 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 0.06 -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 0.01 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 0.15 -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 0.13 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 -- 1559.0718 1565.0473 1605.2612 Red. masses -- 3.8024 3.7327 6.8819 Frc consts -- 5.4455 5.3868 10.4484 IR Inten -- 83.8779 16.5284 0.3101 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 0.01 -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 0.20 -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 -0.16 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 0.00 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 0.13 0.12 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 45 1 0.14 0.00 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 -- 1644.0143 1658.6298 1671.4004 Red. masses -- 7.2383 5.7153 7.9363 Frc consts -- 11.5265 9.2638 13.0625 IR Inten -- 14.9233 139.2813 3.0970 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 -0.08 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 0.02 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 0.15 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 -- 2336.0021 3064.5839 3109.3098 Red. masses -- 12.6839 1.0344 1.0830 Frc consts -- 40.7803 5.7240 6.1686 IR Inten -- 228.6384 27.8345 0.9664 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 -0.16 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 -- 3114.0160 3140.0824 3152.4692 Red. masses -- 1.0608 1.1031 1.1034 Frc consts -- 6.0609 6.4082 6.4610 IR Inten -- 17.7256 33.8093 24.3011 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 0.01 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 -0.02 0.02 -0.17 0.58 -0.01 -0.16 0.54 127 128 129 A A A Frequencies -- 3173.1666 3209.1843 3215.4188 Red. masses -- 1.1077 1.0886 1.0899 Frc consts -- 6.5713 6.6056 6.6394 IR Inten -- 4.3744 7.7817 3.9337 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 -0.32 -0.05 0.02 0.02 38 1 0.00 0.00 0.00 -0.10 -0.03 0.51 0.01 0.00 -0.06 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 0.38 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 -- 3222.5893 3224.5151 3233.2078 Red. masses -- 1.0894 1.0955 1.0941 Frc consts -- 6.6657 6.7114 6.7387 IR Inten -- 2.9423 8.8870 2.5701 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 -0.56 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 -- 3234.2739 3253.4309 3263.6304 Red. masses -- 1.0965 1.0911 1.0964 Frc consts -- 6.7579 6.8043 6.8807 IR Inten -- 0.9434 7.2535 8.6365 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 -0.02 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 -- 3277.8140 3283.1614 3568.5582 Red. masses -- 1.0997 1.0950 1.0672 Frc consts -- 6.9612 6.9543 8.0073 IR Inten -- 0.2085 7.8127 735.9944 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 -0.12 -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 -- 7955.50801******************** X 0.07826 0.96600 -0.24642 Y -0.51479 0.25083 0.81980 Z 0.85374 0.06269 0.51691 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): 0.22685 0.07120 0.06481 Zero-point vibrational energy 939259.3 (Joules/Mol) 224.48836 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.23 29.18 34.40 46.96 51.67 (Kelvin) 63.74 87.20 100.44 111.42 134.02 154.84 204.01 218.83 229.66 250.21 270.80 291.69 319.30 323.76 363.39 393.19 409.88 415.54 424.72 455.06 491.73 543.40 560.40 570.53 581.38 588.82 630.39 667.84 681.14 691.22 771.14 779.87 817.80 818.40 819.95 837.68 861.60 900.66 915.63 930.12 948.91 959.67 997.82 1007.18 1022.57 1037.39 1058.89 1092.98 1111.94 1113.13 1121.94 1134.94 1188.96 1221.08 1231.79 1238.47 1249.35 1271.32 1282.51 1286.50 1328.73 1355.10 1362.99 1400.87 1408.53 1409.68 1425.42 1455.30 1473.15 1485.96 1493.50 1527.92 1551.31 1589.30 1606.48 1626.38 1648.78 1657.99 1684.75 1697.10 1733.36 1736.53 1764.95 1771.53 1779.39 1789.77 1821.58 1864.24 1890.43 1891.14 1910.75 1925.13 1937.22 1947.76 1954.17 1986.84 1993.80 2019.11 2034.01 2071.86 2086.39 2109.73 2140.77 2150.44 2157.71 2163.69 2176.89 2193.96 2223.23 2243.15 2251.75 2309.61 2365.37 2386.40 2404.77 3360.98 4409.25 4473.60 4480.37 4517.87 4535.69 4565.47 4617.29 4626.26 4636.58 4639.35 4651.86 4653.39 4680.96 4695.63 4716.04 4723.73 5134.35 Zero-point correction= 0.357745 (Hartree/Particle) Thermal correction to Energy= 0.384341 Thermal correction to Enthalpy= 0.385285 Thermal correction to Gibbs Free Energy= 0.297058 Sum of electronic and zero-point Energies= -1795.086709 Sum of electronic and thermal Energies= -1795.060113 Sum of electronic and thermal Enthalpies= -1795.059169 Sum of electronic and thermal Free Energies= -1795.147395 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.177 101.900 185.688 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.972 Vibrational 239.400 95.938 104.602 Vibration 1 0.593 1.987 7.653 Vibration 2 0.593 1.986 6.606 Vibration 3 0.593 1.985 6.280 Vibration 4 0.594 1.983 5.662 Vibration 5 0.594 1.982 5.473 Vibration 6 0.595 1.980 5.057 Vibration 7 0.597 1.973 4.437 Vibration 8 0.598 1.969 4.159 Vibration 9 0.599 1.964 3.955 Vibration 10 0.602 1.954 3.593 Vibration 11 0.606 1.943 3.311 Vibration 12 0.615 1.911 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 1.943 Vibration 19 0.650 1.803 1.918 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 1.695 1.481 Vibration 24 0.689 1.683 1.444 Vibration 25 0.703 1.643 1.329 Vibration 26 0.721 1.592 1.204 Vibration 27 0.748 1.518 1.048 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 0.832 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 1.170 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 0.504 Vibration 41 0.939 1.070 0.481 Vibration 42 0.957 1.034 0.452 Q Log10(Q) Ln(Q) Total Bot 0.230684-136 -136.636983 -314.618280 Total V=0 0.820228D+28 27.913935 64.274210 Vib (Bot) 0.239412-152 -152.620854 -351.422503 Vib (Bot) 1 0.172984D+02 1.238005 2.850612 Vib (Bot) 2 0.102119D+02 1.009107 2.323554 Vib (Bot) 3 0.866138D+01 0.937587 2.158874 Vib (Bot) 4 0.634191D+01 0.802220 1.847180 Vib (Bot) 5 0.576333D+01 0.760674 1.751516 Vib (Bot) 6 0.466833D+01 0.669162 1.540802 Vib (Bot) 7 0.340696D+01 0.532368 1.225821 Vib (Bot) 8 0.295457D+01 0.470494 1.083352 Vib (Bot) 9 0.266051D+01 0.424966 0.978519 Vib (Bot) 10 0.220607D+01 0.343618 0.791211 Vib (Bot) 11 0.190403D+01 0.279673 0.643971 Vib (Bot) 12 0.143333D+01 0.156346 0.360001 Vib (Bot) 13 0.133239D+01 0.124631 0.286974 Vib (Bot) 14 0.126666D+01 0.102659 0.236380 Vib (Bot) 15 0.115733D+01 0.063457 0.146116 Vib (Bot) 16 0.106405D+01 0.026961 0.062079 Vib (Bot) 17 0.982495D+00 -0.007670 -0.017660 Vib (Bot) 18 0.890585D+00 -0.050325 -0.115877 Vib (Bot) 19 0.877162D+00 -0.056920 -0.131064 Vib (Bot) 20 0.771806D+00 -0.112492 -0.259023 Vib (Bot) 21 0.706005D+00 -0.151192 -0.348133 Vib (Bot) 22 0.673130D+00 -0.171901 -0.395817 Vib (Bot) 23 0.662551D+00 -0.178780 -0.411657 Vib (Bot) 24 0.645966D+00 -0.189791 -0.437009 Vib (Bot) 25 0.595668D+00 -0.224996 -0.518072 Vib (Bot) 26 0.542700D+00 -0.265440 -0.611199 Vib (Bot) 27 0.479500D+00 -0.319211 -0.735011 Vib (Bot) 28 0.461094D+00 -0.336210 -0.774153 Vib (Bot) 29 0.450616D+00 -0.346194 -0.797140 Vib (Bot) 30 0.439768D+00 -0.356776 -0.821508 Vib (Bot) 31 0.432548D+00 -0.363966 -0.838062 Vib (Bot) 32 0.395132D+00 -0.403257 -0.928534 Vib (Bot) 33 0.365168D+00 -0.437508 -1.007399 Vib (Bot) 34 0.355261D+00 -0.449452 -1.034902 Vib (Bot) 35 0.347995D+00 -0.458427 -1.055567 Vib (Bot) 36 0.296729D+00 -0.527639 -1.214935 Vib (Bot) 37 0.291734D+00 -0.535013 -1.231914 Vib (Bot) 38 0.271198D+00 -0.566714 -1.304907 Vib (Bot) 39 0.270885D+00 -0.567215 -1.306061 Vib (Bot) 40 0.270087D+00 -0.568497 -1.309013 Vib (Bot) 41 0.261147D+00 -0.583115 -1.342673 Vib (Bot) 42 0.249646D+00 -0.602675 -1.387711 Vib (V=0) 0.851263D+12 11.930064 27.469987 Vib (V=0) 1 0.178056D+02 1.250556 2.879512 Vib (V=0) 2 0.107241D+02 1.030362 2.372497 Vib (V=0) 3 0.917580D+01 0.962644 2.216569 Vib (V=0) 4 0.686159D+01 0.836425 1.925939 Vib (V=0) 5 0.628498D+01 0.798304 1.838163 Vib (V=0) 6 0.519503D+01 0.715588 1.647703 Vib (V=0) 7 0.394346D+01 0.595877 1.372058 Vib (V=0) 8 0.349658D+01 0.543643 1.251784 Vib (V=0) 9 0.320709D+01 0.506111 1.165364 Vib (V=0) 10 0.276202D+01 0.441227 1.015962 Vib (V=0) 11 0.246858D+01 0.392448 0.903644 Vib (V=0) 12 0.201804D+01 0.304929 0.702125 Vib (V=0) 13 0.192312D+01 0.284006 0.653947 Vib (V=0) 14 0.186177D+01 0.269926 0.621528 Vib (V=0) 15 0.176072D+01 0.245690 0.565722 Vib (V=0) 16 0.167567D+01 0.224188 0.516212 Vib (V=0) 17 0.160240D+01 0.204772 0.471505 Vib (V=0) 18 0.152134D+01 0.182227 0.419594 Vib (V=0) 19 0.150966D+01 0.178879 0.411884 Vib (V=0) 20 0.141961D+01 0.152169 0.350383 Vib (V=0) 21 0.136513D+01 0.135173 0.311247 Vib (V=0) 22 0.133851D+01 0.126623 0.291559 Vib (V=0) 23 0.133004D+01 0.123866 0.285213 Vib (V=0) 24 0.131687D+01 0.119542 0.275255 Vib (V=0) 25 0.127770D+01 0.106430 0.245063 Vib (V=0) 26 0.123792D+01 0.092692 0.213431 Vib (V=0) 27 0.119276D+01 0.076554 0.176272 Vib (V=0) 28 0.118015D+01 0.071938 0.165644 Vib (V=0) 29 0.117309D+01 0.069333 0.159644 Vib (V=0) 30 0.116588D+01 0.066654 0.153476 Vib (V=0) 31 0.116113D+01 0.064882 0.149397 Vib (V=0) 32 0.113728D+01 0.055869 0.128642 Vib (V=0) 33 0.111915D+01 0.048888 0.112570 Vib (V=0) 34 0.111336D+01 0.046636 0.107382 Vib (V=0) 35 0.110918D+01 0.045002 0.103621 Vib (V=0) 36 0.108142D+01 0.033994 0.078274 Vib (V=0) 37 0.107889D+01 0.032975 0.075929 Vib (V=0) 38 0.106881D+01 0.028902 0.066549 Vib (V=0) 39 0.106866D+01 0.028841 0.066409 Vib (V=0) 40 0.106828D+01 0.028687 0.066054 Vib (V=0) 41 0.106409D+01 0.026978 0.062120 Vib (V=0) 42 0.105886D+01 0.024838 0.057192 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359207D+09 8.555345 19.699409 Rotational 0.268242D+08 7.428526 17.104814 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000166 0.000002408 0.000001520 2 9 0.000000427 0.000002234 0.000001542 3 9 -0.000002211 -0.000000707 -0.000000915 4 8 -0.000000615 -0.000000422 -0.000000406 5 7 0.000002231 -0.000000688 0.000000297 6 7 0.000001714 -0.000001337 -0.000000929 7 7 0.000003133 -0.000001417 -0.000000572 8 7 -0.000000500 0.000000475 0.000000293 9 7 0.000000022 -0.000003734 -0.000002369 10 6 0.000002663 -0.000002310 -0.000000685 11 6 0.000001901 -0.000001009 0.000000137 12 6 0.000001496 0.000000562 0.000000540 13 6 -0.000000150 0.000000541 0.000000273 14 6 -0.000000697 0.000001466 0.000000883 15 6 -0.000002121 0.000001652 0.000000651 16 6 -0.000000202 0.000001309 0.000000843 17 6 0.000000418 0.000001510 0.000001130 18 6 0.000000201 0.000000560 0.000000317 19 6 -0.000000229 -0.000002853 -0.000002128 20 6 0.000000001 -0.000000334 -0.000000249 21 6 0.000000664 -0.000000365 -0.000000198 22 6 0.000000669 -0.000001242 -0.000000690 23 6 0.000000080 -0.000002145 -0.000001303 24 6 -0.000000678 -0.000002060 -0.000001460 25 6 -0.000000702 -0.000001188 -0.000000874 26 6 -0.000000450 0.000000570 0.000000303 27 6 -0.000001248 -0.000000088 -0.000000309 28 6 -0.000001530 -0.000000016 -0.000000259 29 6 -0.000001200 0.000000853 0.000000278 30 6 -0.000000602 0.000001634 0.000000910 31 6 -0.000000250 0.000001443 0.000000998 32 1 0.000003018 -0.000002917 -0.000001336 33 1 0.000002255 0.000000043 0.000000376 34 1 -0.000000483 -0.000000445 -0.000000398 35 1 -0.000000323 0.000002183 0.000001353 36 1 0.000000626 0.000001821 0.000001376 37 1 0.000001164 0.000000277 0.000000429 38 1 0.000001117 -0.000001237 -0.000000582 39 1 -0.000001157 -0.000002728 -0.000002028 40 1 -0.000001114 -0.000001200 -0.000000998 41 1 -0.000001465 -0.000000769 -0.000000823 42 1 -0.000001541 0.000000942 0.000000294 43 1 -0.000000333 0.000002299 0.000001430 44 1 0.000001675 0.000001056 0.000001055 45 1 0.000001588 0.000000330 0.000000487 46 1 -0.000002516 0.000000929 0.000000101 47 1 -0.000002492 0.000002299 0.000001007 48 1 -0.000002419 0.000001815 0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003734 RMS 0.000001345 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 0.000000462 RMS 0.000000051 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 --- 0.00069 0.00203 0.00227 0.00337 0.00438 Eigenvalues --- 0.00739 0.00853 0.00995 0.01439 0.01554 Eigenvalues --- 0.01573 0.01640 0.01715 0.01748 0.01835 Eigenvalues --- 0.01880 0.02004 0.02180 0.02218 0.02304 Eigenvalues --- 0.02357 0.02377 0.02404 0.02521 0.02535 Eigenvalues --- 0.02693 0.02726 0.02860 0.02877 0.03235 Eigenvalues --- 0.03651 0.03690 0.03791 0.04323 0.04393 Eigenvalues --- 0.04629 0.04641 0.04786 0.04884 0.05156 Eigenvalues --- 0.05362 0.05800 0.06322 0.06609 0.07266 Eigenvalues --- 0.07679 0.07938 0.08049 0.08403 0.09559 Eigenvalues --- 0.10328 0.10664 0.11224 0.11414 0.11558 Eigenvalues --- 0.11696 0.11878 0.12036 0.12062 0.12251 Eigenvalues --- 0.12868 0.13816 0.14804 0.15504 0.15731 Eigenvalues --- 0.16308 0.17365 0.17460 0.17731 0.17979 Eigenvalues --- 0.18344 0.18816 0.19156 0.19168 0.19415 Eigenvalues --- 0.19559 0.19833 0.19929 0.20955 0.21548 Eigenvalues --- 0.22068 0.22486 0.22727 0.23458 0.23664 Eigenvalues --- 0.25190 0.26231 0.26316 0.27206 0.27753 Eigenvalues --- 0.29094 0.29432 0.30048 0.30581 0.33480 Eigenvalues --- 0.33744 0.34016 0.34246 0.34429 0.34467 Eigenvalues --- 0.34829 0.35052 0.35150 0.35522 0.36020 Eigenvalues --- 0.36390 0.36614 0.36618 0.36818 0.36832 Eigenvalues --- 0.37192 0.37251 0.37570 0.37672 0.37877 Eigenvalues --- 0.38073 0.38296 0.40046 0.40953 0.41721 Eigenvalues --- 0.42354 0.42863 0.43271 0.44909 0.45839 Eigenvalues --- 0.46409 0.46621 0.47104 0.47145 0.47809 Eigenvalues --- 0.48237 0.49410 0.51397 0.51800 0.52538 Eigenvalues --- 0.56698 0.60078 1.23497 Angle between quadratic step and forces= 84.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001392 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 3.31171 0.00000 0.00000 0.00000 0.00000 3.31171 R2 3.26267 0.00000 0.00000 0.00000 0.00000 3.26267 R3 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R4 2.55730 0.00000 0.00000 0.00000 0.00000 2.55730 R5 2.67244 0.00000 0.00000 0.00000 0.00000 2.67244 R6 1.84936 0.00000 0.00000 0.00000 0.00000 1.84936 R7 2.57363 0.00000 0.00000 0.00000 0.00000 2.57362 R8 2.55239 0.00000 0.00000 0.00000 0.00000 2.55239 R9 2.74907 0.00000 0.00000 0.00000 0.00000 2.74906 R10 2.50400 0.00000 0.00000 0.00000 0.00000 2.50400 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57696 R12 2.50575 0.00000 0.00000 0.00000 0.00000 2.50575 R13 2.46838 0.00000 0.00000 0.00000 0.00000 2.46838 R14 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R15 2.20028 0.00000 0.00000 0.00000 0.00000 2.20028 R16 2.04398 0.00000 0.00000 0.00000 0.00000 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