Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_opt_water.com Output=isavuconazole_2113413_B3LYP_6311Gdp_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-49843.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 49845. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 26-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. --------------------------------------------------------------- # b3lyp/6-311++g(d,p) nosymm opt freq scrf(cpcm, solvent=water) --------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2101,71=1,72=1,74=-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; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2105,71=1,72=1,74=-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; 1/18=20,19=15,26=3/3(-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 2.13129 5.33038 7.72354 F -0.29028 7.47044 1.32544 F 2.89731 10.20974 4.81738 O 2.63403 5.9347 5.02504 H 1.69092 5.76017 4.90966 N 5.24055 6.03249 1.66086 N 4.9672 8.10324 2.53636 N 4.75038 7.14997 3.48558 N 1.85561 7.7105 8.76275 N -0.03331 9.15924 16.00028 C 5.25457 7.38253 1.46893 C 4.91776 5.92427 2.93372 C 4.37796 7.51612 4.8346 C 2.85749 7.33835 5.12389 C 1.98532 8.1362 4.0819 C 1.20026 7.44756 3.14836 C 0.46573 8.16151 2.21319 C 0.4333 9.55774 2.20811 C 1.24445 10.19735 3.11236 C 2.01903 9.53059 4.00981 C 2.50406 7.84482 6.47113 C 2.1594 7.11849 7.59899 C 1.71497 5.48985 9.36948 C 1.61824 6.83076 9.75232 C 1.26899 7.31279 11.10242 C 1.17009 6.43868 12.1953 C 0.83586 6.90958 13.4563 C 0.59225 8.2768 13.6517 C 0.69249 9.15925 12.56599 C 1.02852 8.67978 11.30881 C 0.24639 8.76586 14.95032 H 5.48866 7.8432 0.52075 H 4.7925 5.00895 3.49096 H 1.19426 6.36756 3.07891 H -0.26295 10.07718 1.55462 H 2.50841 8.91876 6.61056 H 1.5473 4.61136 9.97441 H 1.36482 5.37914 12.07412 H 0.76493 6.22554 14.29385 H 0.50623 10.21658 12.71437 H 1.10738 9.36008 10.47037 H 4.66962 8.55219 4.98337 H 4.92303 6.88568 5.54021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7927 estimate D2E/DX2 ! ! R2 R(1,23) 1.7052 estimate D2E/DX2 ! ! R3 R(2,17) 1.3554 estimate D2E/DX2 ! ! R4 R(3,20) 1.3729 estimate D2E/DX2 ! ! R5 R(4,5) 0.966 estimate D2E/DX2 ! ! R6 R(4,14) 1.4248 estimate D2E/DX2 ! ! R7 R(6,11) 1.3637 estimate D2E/DX2 ! ! R8 R(6,12) 1.3176 estimate D2E/DX2 ! ! R9 R(7,8) 1.3626 estimate D2E/DX2 ! ! R10 R(7,11) 1.3196 estimate D2E/DX2 ! ! R11 R(8,12) 1.3546 estimate D2E/DX2 ! ! R12 R(8,13) 1.4466 estimate D2E/DX2 ! ! R13 R(9,22) 1.3406 estimate D2E/DX2 ! ! R14 R(9,24) 1.3452 estimate D2E/DX2 ! ! R15 R(10,31) 1.1556 estimate D2E/DX2 ! ! R16 R(11,32) 1.0798 estimate D2E/DX2 ! ! R17 R(12,33) 1.0789 estimate D2E/DX2 ! ! R18 R(13,14) 1.5579 estimate D2E/DX2 ! ! R19 R(13,42) 1.0866 estimate D2E/DX2 ! ! R20 R(13,43) 1.092 estimate D2E/DX2 ! ! R21 R(14,15) 1.5758 estimate D2E/DX2 ! ! R22 R(14,21) 1.4821 estimate D2E/DX2 ! ! R23 R(15,16) 1.4007 estimate D2E/DX2 ! ! R24 R(15,20) 1.3967 estimate D2E/DX2 ! ! R25 R(16,17) 1.387 estimate D2E/DX2 ! ! R26 R(16,34) 1.0822 estimate D2E/DX2 ! ! R27 R(17,18) 1.3966 estimate D2E/DX2 ! ! R28 R(18,19) 1.3729 estimate D2E/DX2 ! ! R29 R(18,35) 1.087 estimate D2E/DX2 ! ! R30 R(19,20) 1.3601 estimate D2E/DX2 ! ! R31 R(21,22) 1.3851 estimate D2E/DX2 ! ! R32 R(21,36) 1.083 estimate D2E/DX2 ! ! R33 R(23,24) 1.3978 estimate D2E/DX2 ! ! R34 R(23,37) 1.0797 estimate D2E/DX2 ! ! R35 R(24,25) 1.4755 estimate D2E/DX2 ! ! R36 R(25,26) 1.4029 estimate D2E/DX2 ! ! R37 R(25,30) 1.4032 estimate D2E/DX2 ! ! R38 R(26,27) 1.3869 estimate D2E/DX2 ! ! R39 R(26,38) 1.0841 estimate D2E/DX2 ! ! R40 R(27,28) 1.4024 estimate D2E/DX2 ! ! R41 R(27,39) 1.0837 estimate D2E/DX2 ! ! R42 R(28,29) 1.4027 estimate D2E/DX2 ! ! R43 R(28,31) 1.4301 estimate D2E/DX2 ! ! R44 R(29,30) 1.3868 estimate D2E/DX2 ! ! R45 R(29,40) 1.0838 estimate D2E/DX2 ! ! R46 R(30,41) 1.0826 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.7176 estimate D2E/DX2 ! ! A2 A(5,4,14) 109.8401 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.6967 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.4776 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.2418 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.8984 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.8489 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.9418 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.1253 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.2395 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.6339 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.4581 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.6605 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.8812 estimate D2E/DX2 ! ! A15 A(8,13,14) 113.2996 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.4528 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.1445 estimate D2E/DX2 ! ! A18 A(14,13,42) 110.2034 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.5355 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.1499 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.6319 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.4778 estimate D2E/DX2 ! ! A23 A(4,14,21) 111.2441 estimate D2E/DX2 ! ! A24 A(13,14,15) 111.0773 estimate D2E/DX2 ! ! A25 A(13,14,21) 111.2564 estimate D2E/DX2 ! ! A26 A(15,14,21) 107.2224 estimate D2E/DX2 ! ! A27 A(14,15,16) 120.1323 estimate D2E/DX2 ! ! A28 A(14,15,20) 121.7546 estimate D2E/DX2 ! ! A29 A(16,15,20) 118.0316 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.5448 estimate D2E/DX2 ! ! A31 A(15,16,34) 122.4443 estimate D2E/DX2 ! ! A32 A(17,16,34) 117.8704 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.3284 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.6287 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.9613 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.7217 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.6551 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.4892 estimate D2E/DX2 ! ! A39 A(18,19,20) 122.8671 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.6181 estimate D2E/DX2 ! ! A41 A(3,20,19) 120.6604 estimate D2E/DX2 ! ! A42 A(15,20,19) 120.6458 estimate D2E/DX2 ! ! A43 A(14,21,22) 128.3424 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.0633 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.5942 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.1246 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.7007 estimate D2E/DX2 ! ! A48 A(9,22,21) 122.1211 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.7744 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.173 estimate D2E/DX2 ! ! A51 A(24,23,37) 128.0459 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.4351 estimate D2E/DX2 ! ! A53 A(9,24,25) 120.0818 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.4764 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.7309 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.5642 estimate D2E/DX2 ! ! A57 A(26,25,30) 118.7048 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.9111 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.611 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.4743 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.9698 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.2742 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.7557 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.542 estimate D2E/DX2 ! ! A65 A(27,28,31) 120.1269 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.331 estimate D2E/DX2 ! ! A67 A(28,29,30) 120.097 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.7023 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.2007 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.7744 estimate D2E/DX2 ! ! A71 A(25,30,41) 119.0625 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.1631 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9069 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9785 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.3811 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 176.988 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.1098 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.0226 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -161.9816 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -41.8399 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 77.7861 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.2051 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.784 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.2468 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.583 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.0832 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -178.9945 estimate D2E/DX2 ! ! D14 D(8,7,11,6) -0.077 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.6633 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 0.2199 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -179.6175 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 179.0031 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -0.8343 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 101.8142 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -20.1615 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -138.4 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -76.8469 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 161.1774 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 42.9388 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.7902 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.6873 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.8973 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.9965 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 65.1396 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -55.2692 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -174.6363 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -174.4334 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 65.1577 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -54.2093 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -55.561 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -175.9698 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 64.6631 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -4.5362 estimate D2E/DX2 ! ! D40 D(4,14,15,20) 178.8134 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 111.7316 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -64.9188 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -126.5163 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 56.8333 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 7.9769 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -171.8864 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -108.2572 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 71.8795 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 130.1029 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -49.7603 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -178.2451 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -2.6477 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.4718 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 174.1257 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 3.9448 estimate D2E/DX2 ! ! D56 D(14,15,20,19) -179.1984 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -172.7733 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 4.0835 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.6975 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -2.9968 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 4.5049 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -178.7944 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.595 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 5.4652 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 4.746 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -171.1937 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.0903 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 173.6786 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 174.4818 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.3105 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 3.1227 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -179.7551 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -177.0112 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.111 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.59 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.6403 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -178.4576 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.5926 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -172.3103 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 7.647 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 8.689 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -171.3538 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.7652 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.9311 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.2771 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.0266 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.7021 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.2164 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.3393 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.7422 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.034 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.8361 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.2842 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.5178 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.1519 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.953 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.6512 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.2439 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.0902 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9085 estimate D2E/DX2 ! ! D101 D(31,28,29,30) 179.9851 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0136 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.1583 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9241 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.843 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.0746 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.131289 5.330385 7.723544 2 9 0 -0.290277 7.470441 1.325441 3 9 0 2.897309 10.209745 4.817376 4 8 0 2.634031 5.934702 5.025036 5 1 0 1.690917 5.760170 4.909658 6 7 0 5.240554 6.032490 1.660862 7 7 0 4.967196 8.103236 2.536357 8 7 0 4.750379 7.149967 3.485578 9 7 0 1.855611 7.710500 8.762746 10 7 0 -0.033307 9.159243 16.000279 11 6 0 5.254565 7.382534 1.468934 12 6 0 4.917759 5.924272 2.933718 13 6 0 4.377957 7.516118 4.834603 14 6 0 2.857493 7.338346 5.123887 15 6 0 1.985318 8.136202 4.081903 16 6 0 1.200262 7.447562 3.148356 17 6 0 0.465728 8.161513 2.213191 18 6 0 0.433302 9.557739 2.208111 19 6 0 1.244449 10.197353 3.112360 20 6 0 2.019033 9.530595 4.009811 21 6 0 2.504062 7.844820 6.471125 22 6 0 2.159398 7.118487 7.598985 23 6 0 1.714967 5.489847 9.369476 24 6 0 1.618237 6.830764 9.752319 25 6 0 1.268991 7.312793 11.102415 26 6 0 1.170089 6.438682 12.195302 27 6 0 0.835855 6.909584 13.456301 28 6 0 0.592248 8.276796 13.651703 29 6 0 0.692487 9.159254 12.565990 30 6 0 1.028515 8.679782 11.308813 31 6 0 0.246385 8.765856 14.950323 32 1 0 5.488663 7.843196 0.520749 33 1 0 4.792497 5.008950 3.490956 34 1 0 1.194264 6.367564 3.078912 35 1 0 -0.262950 10.077180 1.554615 36 1 0 2.508413 8.918762 6.610561 37 1 0 1.547300 4.611362 9.974412 38 1 0 1.364824 5.379138 12.074118 39 1 0 0.764930 6.225540 14.293853 40 1 0 0.506228 10.216581 12.714370 41 1 0 1.107378 9.360079 10.470373 42 1 0 4.669617 8.552186 4.983365 43 1 0 4.923033 6.885684 5.540213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167953 0.000000 3 F 5.730685 5.464257 0.000000 4 O 2.810675 4.959544 4.288173 0.000000 5 H 2.880381 4.438104 4.611140 0.966042 0.000000 6 N 6.849569 5.724535 5.736187 4.256899 4.819622 7 N 6.529776 5.432105 3.731603 4.042242 4.675096 8 N 5.303854 5.493369 3.817040 2.885434 3.649637 9 N 2.611683 7.744415 4.785113 4.210685 4.321712 10 N 9.372832 14.773928 11.608160 11.745991 11.727255 11 C 7.286036 5.547395 4.976127 4.648578 5.212507 12 C 5.573110 5.665760 5.098594 3.096633 3.787318 13 C 4.262737 5.840267 3.073799 2.361868 3.210790 14 C 3.364149 4.934987 2.887987 1.424754 1.974192 15 C 4.599507 3.635884 2.381644 2.481316 2.533254 16 C 5.126558 2.354835 3.646265 2.804704 2.488015 17 C 6.415089 1.355442 4.109698 4.191264 3.812935 18 C 7.153578 2.378967 3.647562 5.089663 4.827161 19 C 6.762905 3.603403 2.374696 4.874368 4.808140 20 C 5.607689 4.096705 1.372871 3.786734 3.890179 21 C 2.833707 5.867415 2.912456 2.399295 2.728580 22 C 1.792656 6.744044 4.223475 2.872601 3.049095 23 C 1.705240 8.523512 6.663106 4.462817 4.468068 24 C 2.574934 8.663942 6.116143 4.917517 4.960123 25 C 4.011268 9.901787 7.109533 6.379420 6.398351 26 C 4.706256 11.015946 8.463923 7.335519 7.335683 27 C 6.085764 12.195921 9.474792 8.675832 8.665875 28 C 6.796547 12.384094 9.332467 9.169169 9.163178 29 C 6.338744 11.409113 8.124395 8.428126 8.436235 30 C 5.028790 10.142457 6.926177 7.042656 7.064849 31 C 8.220806 13.696843 10.573024 10.593753 10.579970 32 H 8.334653 5.846591 5.547673 5.663910 6.166392 33 H 5.010005 6.048387 5.692047 2.805244 3.492398 34 H 4.850398 2.548502 4.548074 2.459207 1.991789 35 H 8.143717 2.616936 4.544273 6.131594 5.806073 36 H 3.775898 6.153275 2.243522 3.381462 3.679412 37 H 2.434018 9.292778 7.730423 5.237226 5.195394 38 H 4.417843 11.074609 8.851191 7.183947 7.181992 39 H 6.770318 13.070690 10.498788 9.459868 9.441247 40 H 7.171058 11.742377 8.251050 9.054716 9.065132 41 H 4.983161 9.442137 5.990172 6.611775 6.649918 42 H 4.932716 6.257086 2.432310 3.316108 4.083312 43 H 3.870365 6.729402 3.959221 2.531660 3.480080 6 7 8 9 10 6 N 0.000000 7 N 2.264775 0.000000 8 N 2.195134 1.362627 0.000000 9 N 8.044272 6.971666 6.045029 0.000000 10 N 15.595162 14.401298 13.547641 7.618973 0.000000 11 C 1.363690 1.319615 2.091684 8.053580 15.565291 12 C 1.317600 2.215451 1.354583 6.822384 14.342702 13 C 3.608027 2.444145 1.446594 4.672293 12.117402 14 C 4.401907 3.425086 2.510490 3.792567 11.400364 15 C 4.569858 3.358779 2.995634 4.701950 12.131329 16 C 4.532000 3.872240 3.578493 5.658621 13.023958 17 C 5.257069 4.513430 4.582622 6.710578 13.832147 18 C 5.986362 4.772789 5.105531 6.956903 13.805811 19 C 5.951620 4.309983 4.660193 6.203613 12.992644 20 C 5.304008 3.591669 3.660937 5.092135 12.170510 21 C 5.823363 4.649323 3.800296 2.385384 9.948403 22 C 6.777479 5.872279 4.861511 1.340562 8.919326 23 C 8.493936 8.006142 6.825685 2.306339 7.777434 24 C 8.901129 8.056353 7.013148 1.345190 6.869237 25 C 10.322568 9.363700 8.376323 2.444656 5.393925 26 C 11.300801 10.511136 9.443712 3.724232 4.829851 27 C 12.621531 11.736182 10.714317 4.869376 3.505457 28 C 13.054652 11.946598 11.041281 5.081208 2.585699 29 C 12.222250 10.953623 10.146803 4.232778 3.510145 30 C 10.855063 9.633359 8.797478 2.847113 4.833963 31 C 14.457620 13.297807 12.423262 6.479930 1.155590 32 H 2.154083 2.098148 3.133024 9.008173 16.487571 33 H 2.144209 3.242898 2.141438 6.611765 14.035543 34 H 4.300651 4.188310 3.663808 5.877655 13.276375 35 H 6.830766 5.675799 6.118060 7.876968 14.476621 36 H 6.347809 4.828026 4.233269 2.553027 9.730621 37 H 9.207326 8.900199 7.668715 3.341833 7.713145 38 H 11.130321 10.553041 9.400045 4.079376 5.626607 39 H 13.403766 12.626302 11.556694 5.829909 3.486500 40 H 12.731869 11.311870 10.610728 4.869970 3.493746 41 H 10.284137 8.912152 8.181895 2.489368 5.649899 42 H 4.208784 2.505585 2.053316 4.786521 11.994099 43 H 3.984736 3.241533 2.078745 4.524833 11.796074 11 12 13 14 15 11 C 0.000000 12 C 2.094173 0.000000 13 C 3.480519 2.537464 0.000000 14 C 4.371108 3.322821 1.557915 0.000000 15 C 4.252481 3.848399 2.583754 1.575752 0.000000 16 C 4.388856 4.023216 3.598038 2.580904 1.400731 17 C 4.908532 5.034380 4.753301 3.856202 2.408709 18 C 5.340644 5.817125 5.160134 4.393650 2.817910 19 C 5.167696 5.637760 4.469230 3.849945 2.395254 20 C 4.641001 4.750385 3.209816 2.598102 1.396662 21 C 5.727206 4.693366 2.509528 1.482053 2.462190 22 C 6.872213 5.549723 3.566780 2.581043 3.665503 23 C 8.861692 7.201776 5.635811 4.769417 5.919013 24 C 9.063211 7.629017 5.680642 4.818275 5.830312 25 C 10.425623 9.053679 6.999463 6.186016 7.104837 26 C 11.516457 10.004328 8.101307 7.325410 8.329071 27 C 12.784586 11.329498 9.340666 8.584869 9.523927 28 C 13.075044 11.794898 9.625564 8.873312 9.671685 29 C 12.129054 11.004485 8.721062 7.961649 8.642788 30 C 10.787287 9.636455 7.381617 6.587710 7.310211 31 C 14.447951 13.202088 10.998160 10.267157 11.024650 32 H 1.079845 3.135382 4.466541 5.326050 5.004108 33 H 3.152139 1.078897 2.874565 3.440464 4.243722 34 H 4.484221 3.752600 3.812811 2.809034 2.181705 35 H 6.140963 6.781469 6.233408 5.475224 3.899909 36 H 6.028074 5.318937 2.935410 2.197674 2.698173 37 H 9.683303 7.915497 6.547355 5.716698 6.880263 38 H 11.472297 9.821783 8.127498 7.373755 8.477141 39 H 13.637229 12.099149 10.207692 9.471295 10.460588 40 H 12.531495 11.556240 9.185506 8.451516 9.001954 41 H 10.106223 9.117288 6.771911 5.977894 6.563627 42 H 3.749863 3.341939 1.086569 2.185623 2.862016 43 H 4.114862 2.778157 1.091989 2.155153 3.510076 16 17 18 19 20 16 C 0.000000 17 C 1.387011 0.000000 18 C 2.434160 1.396612 0.000000 19 C 2.750382 2.357871 1.372855 0.000000 20 C 2.398232 2.741347 2.400292 1.360134 0.000000 21 C 3.591448 4.731290 5.039388 4.289795 3.022442 22 C 4.564683 5.741359 6.163674 5.517821 4.326677 23 C 6.542164 7.740208 8.335200 7.844329 6.719085 24 C 6.645861 7.741939 8.108979 7.454039 6.358154 25 C 7.955498 8.965705 9.211232 8.494838 7.469019 26 C 9.103075 10.154152 10.488821 9.830207 8.791069 27 C 10.328405 11.318650 11.562723 10.861560 9.874502 28 C 10.553559 11.439793 11.516157 10.732738 9.827197 29 C 9.585382 10.403238 10.368781 9.526460 8.666361 30 C 8.254751 9.127742 9.162307 8.338554 7.414880 31 C 11.913614 12.753348 12.768163 11.965897 11.109541 32 H 5.044921 5.309949 5.598529 5.501986 5.201846 33 H 4.355268 5.503841 6.429600 6.296944 5.329783 34 H 1.082245 2.120965 3.393313 3.830264 3.398762 35 H 3.405274 2.152783 1.087034 2.171005 3.396202 36 H 3.982782 4.907428 4.908762 3.933168 2.716198 37 H 7.399967 8.602902 9.274862 8.853405 7.745828 38 H 9.163770 10.285323 10.754838 10.175598 9.093714 39 H 11.220738 12.238460 12.541080 11.875648 10.874635 40 H 9.982874 10.700454 10.527149 9.630365 8.861631 41 H 7.568242 8.368353 8.292070 7.406765 6.526795 42 H 4.077239 5.049670 5.163287 4.235447 2.988426 43 H 4.460461 5.706521 6.196811 5.513039 4.215555 21 22 23 24 25 21 C 0.000000 22 C 1.385071 0.000000 23 C 3.816937 2.446349 0.000000 24 C 3.546721 2.238858 1.397850 0.000000 25 C 4.822582 3.620028 2.554428 1.475494 0.000000 26 C 6.043419 4.750473 3.030259 2.514504 1.402945 27 C 7.242255 6.008624 4.414819 3.786531 2.427131 28 C 7.443275 6.358698 5.231162 4.283557 2.808229 29 C 6.492836 5.566659 4.972697 3.767708 2.425660 30 C 5.126171 4.180833 3.795778 2.487833 1.403242 31 C 8.822823 7.772748 6.635874 5.713651 4.238338 32 H 6.656938 7.855612 9.903484 10.061168 11.404324 33 H 4.707494 5.315944 6.652778 7.252558 8.698109 34 H 3.924916 4.682566 6.372811 6.702885 8.079334 35 H 6.067278 7.152345 9.275119 9.015566 10.057294 36 H 1.082965 2.083215 4.471982 3.875925 4.928697 37 H 4.862475 3.507562 1.079720 2.231614 2.940676 38 H 6.226635 4.866569 2.729459 2.749943 2.166198 39 H 8.175679 6.896604 5.068856 4.660468 3.409028 40 H 6.970990 6.204702 5.915351 4.634012 3.407667 41 H 4.498969 3.791616 4.069378 2.678435 2.148715 42 H 2.720924 3.898482 6.111125 5.917528 7.109369 43 H 2.763686 3.454044 5.186839 5.354113 6.668773 26 27 28 29 30 26 C 0.000000 27 C 1.386932 0.000000 28 C 2.415299 1.402425 0.000000 29 C 2.786938 2.423680 1.402695 0.000000 30 C 2.414215 2.789700 2.416994 1.386832 0.000000 31 C 3.722782 2.454653 1.430110 2.457400 3.725551 32 H 12.526689 13.778562 14.020872 13.031621 11.703637 33 H 9.535807 10.889239 11.470034 10.788482 9.421330 34 H 9.116699 10.397713 10.760646 9.902018 8.550152 35 H 11.336511 12.364917 12.260191 11.090799 9.938057 36 H 6.255497 7.327919 7.325400 6.230775 4.931610 37 H 2.900645 4.232201 5.279204 5.303801 4.312981 38 H 1.084085 2.128968 3.388520 3.870821 3.404856 39 H 2.147906 1.083716 2.156346 3.405501 3.873402 40 H 3.870745 3.405194 2.156098 1.083812 2.147120 41 H 3.393210 3.872262 3.399959 2.145711 1.082592 42 H 8.290092 9.443861 9.583364 8.583839 7.299671 43 H 7.653405 8.908987 9.299847 8.510475 7.187684 31 32 33 34 35 31 C 0.000000 32 H 15.380032 0.000000 33 H 12.887923 4.164100 0.000000 34 H 12.148279 5.211866 3.868190 0.000000 35 H 13.469372 6.256246 7.415788 4.267107 0.000000 36 H 8.642441 6.864732 5.498691 4.550620 5.880899 37 H 6.611497 10.740151 7.261169 7.124381 10.200253 38 H 4.581847 12.512313 9.249684 9.050956 11.635342 39 H 2.674518 14.650217 11.593273 11.224055 13.348403 40 H 2.677986 13.384394 11.426412 10.398576 11.187100 41 H 4.600474 10.976867 9.012474 7.974735 9.048910 42 H 10.906461 4.592216 3.846675 4.525217 6.197754 43 H 10.675029 5.141185 2.781838 4.497796 7.277710 36 37 38 39 40 36 H 0.000000 37 H 5.549137 0.000000 38 H 6.609629 2.243110 0.000000 39 H 8.326233 4.677098 2.450203 0.000000 40 H 6.553592 6.325321 4.954590 4.300012 0.000000 41 H 4.129868 4.794770 4.299554 4.955967 2.475985 42 H 2.730009 7.084455 8.442077 10.360746 8.937139 43 H 3.333083 6.019156 7.590945 9.713487 9.059336 41 42 43 41 H 0.000000 42 H 6.591623 0.000000 43 H 6.707334 1.775254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3113099 0.0577236 0.0544783 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7548725083 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.30D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.81D-07 NBFU= 753 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 38341875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3273 1013. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2708 2016. Restarting incremental Fock formation. Error on total polarization charges = 0.02539 SCF Done: E(RB3LYP) = -1755.13202437 A.U. after 23 cycles NFock= 23 Conv=0.35D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93160 -24.69955 -24.69421 -19.16773 -14.41747 Alpha occ. eigenvalues -- -14.35966 -14.35480 -14.33413 -14.32299 -10.29707 Alpha occ. eigenvalues -- -10.28243 -10.26893 -10.26275 -10.26048 -10.25948 Alpha occ. eigenvalues -- -10.25251 -10.25128 -10.24580 -10.23784 -10.23443 Alpha occ. eigenvalues -- -10.23242 -10.22576 -10.22206 -10.21296 -10.21234 Alpha occ. eigenvalues -- -10.20896 -10.20470 -10.19704 -10.18889 -10.16223 Alpha occ. eigenvalues -- -8.01628 -5.97866 -5.97494 -5.97327 -1.23828 Alpha occ. eigenvalues -- -1.22982 -1.09890 -1.07839 -1.01206 -0.93629 Alpha occ. eigenvalues -- -0.92700 -0.89937 -0.88370 -0.86493 -0.84943 Alpha occ. eigenvalues -- -0.84644 -0.81962 -0.78718 -0.78371 -0.76146 Alpha occ. eigenvalues -- -0.75450 -0.73387 -0.68552 -0.67395 -0.64768 Alpha occ. eigenvalues -- -0.64568 -0.63268 -0.62549 -0.61687 -0.60814 Alpha occ. eigenvalues -- -0.59171 -0.57961 -0.56488 -0.55904 -0.55062 Alpha occ. eigenvalues -- -0.54205 -0.53017 -0.51784 -0.51351 -0.50621 Alpha occ. eigenvalues -- -0.49257 -0.48566 -0.48221 -0.47535 -0.47122 Alpha occ. eigenvalues -- -0.46349 -0.46020 -0.45442 -0.45006 -0.44794 Alpha occ. eigenvalues -- -0.44252 -0.44050 -0.43171 -0.42910 -0.42320 Alpha occ. eigenvalues -- -0.42233 -0.40297 -0.39980 -0.39499 -0.38866 Alpha occ. eigenvalues -- -0.38443 -0.37973 -0.37658 -0.36516 -0.35797 Alpha occ. eigenvalues -- -0.35152 -0.33660 -0.33302 -0.32723 -0.32137 Alpha occ. eigenvalues -- -0.31079 -0.30338 -0.28952 -0.28653 -0.27302 Alpha occ. eigenvalues -- -0.26912 -0.25162 -0.20171 Alpha virt. eigenvalues -- -0.16974 -0.08987 -0.04500 -0.03540 -0.02306 Alpha virt. eigenvalues -- -0.01969 -0.01604 -0.01392 -0.00577 -0.00371 Alpha virt. eigenvalues -- 0.00586 0.00604 0.00766 0.00912 0.01184 Alpha virt. eigenvalues -- 0.01400 0.01998 0.02194 0.02677 0.02943 Alpha virt. eigenvalues -- 0.03188 0.03506 0.03924 0.04153 0.04585 Alpha virt. eigenvalues -- 0.04724 0.05006 0.05241 0.05799 0.05945 Alpha virt. eigenvalues -- 0.06265 0.06477 0.06826 0.07150 0.07328 Alpha virt. eigenvalues -- 0.07697 0.07767 0.08116 0.08433 0.08674 Alpha virt. eigenvalues -- 0.08892 0.09405 0.09897 0.09984 0.10172 Alpha virt. eigenvalues -- 0.10419 0.10653 0.10738 0.10921 0.11419 Alpha virt. eigenvalues -- 0.11518 0.11728 0.12201 0.12291 0.12466 Alpha virt. eigenvalues -- 0.12660 0.12713 0.12912 0.12951 0.13094 Alpha virt. eigenvalues -- 0.13285 0.13478 0.13714 0.13958 0.14013 Alpha virt. eigenvalues -- 0.14314 0.14461 0.14689 0.14888 0.15014 Alpha virt. eigenvalues -- 0.15436 0.15674 0.15840 0.16021 0.16210 Alpha virt. eigenvalues -- 0.16619 0.16750 0.16939 0.17414 0.17535 Alpha virt. eigenvalues -- 0.18012 0.18244 0.18506 0.18744 0.18804 Alpha virt. eigenvalues -- 0.18898 0.19085 0.19343 0.19704 0.19906 Alpha virt. eigenvalues -- 0.20238 0.20406 0.20716 0.20762 0.21115 Alpha virt. eigenvalues -- 0.21177 0.21745 0.21848 0.22241 0.22521 Alpha virt. eigenvalues -- 0.22678 0.22867 0.23011 0.23366 0.23528 Alpha virt. eigenvalues -- 0.23857 0.23938 0.24220 0.24248 0.24559 Alpha virt. eigenvalues -- 0.24972 0.25064 0.25393 0.25676 0.25870 Alpha virt. eigenvalues -- 0.25924 0.26132 0.26448 0.26749 0.26995 Alpha virt. eigenvalues -- 0.27257 0.27482 0.27596 0.27905 0.28282 Alpha virt. eigenvalues -- 0.28383 0.28656 0.28954 0.29105 0.29347 Alpha virt. eigenvalues -- 0.29812 0.29881 0.30382 0.30412 0.30610 Alpha virt. eigenvalues -- 0.30954 0.30994 0.31375 0.31674 0.32128 Alpha virt. eigenvalues -- 0.32421 0.32702 0.33056 0.33423 0.33846 Alpha virt. eigenvalues -- 0.34112 0.34722 0.34933 0.35034 0.35284 Alpha virt. eigenvalues -- 0.35736 0.35966 0.36112 0.36661 0.36892 Alpha 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Alpha virt. eigenvalues -- 0.71702 0.72247 0.72669 0.73119 0.73975 Alpha virt. eigenvalues -- 0.74045 0.74724 0.75242 0.75518 0.76447 Alpha virt. eigenvalues -- 0.77088 0.77238 0.77731 0.78040 0.79205 Alpha virt. eigenvalues -- 0.79326 0.79669 0.80297 0.80968 0.81372 Alpha virt. eigenvalues -- 0.81686 0.82738 0.82998 0.83959 0.84109 Alpha virt. eigenvalues -- 0.84875 0.85731 0.86792 0.87047 0.87516 Alpha virt. eigenvalues -- 0.87978 0.88249 0.88591 0.88963 0.89282 Alpha virt. eigenvalues -- 0.89557 0.89988 0.90480 0.90908 0.91266 Alpha virt. eigenvalues -- 0.91943 0.92588 0.93341 0.93613 0.94245 Alpha virt. eigenvalues -- 0.94935 0.95333 0.95578 0.96144 0.96648 Alpha virt. eigenvalues -- 0.96824 0.97422 0.98009 0.98169 0.98636 Alpha virt. eigenvalues -- 0.99269 1.00179 1.00524 1.00898 1.01885 Alpha virt. eigenvalues -- 1.02141 1.02736 1.03119 1.03975 1.04523 Alpha virt. eigenvalues -- 1.04885 1.05644 1.06194 1.06610 1.06698 Alpha virt. eigenvalues -- 1.07492 1.08491 1.09132 1.09445 1.11248 Alpha virt. eigenvalues -- 1.11536 1.12183 1.13199 1.13958 1.14855 Alpha virt. eigenvalues -- 1.14981 1.15129 1.17143 1.18705 1.19016 Alpha virt. eigenvalues -- 1.19426 1.21279 1.22598 1.23210 1.24252 Alpha virt. eigenvalues -- 1.26134 1.26607 1.26791 1.27629 1.28580 Alpha virt. eigenvalues -- 1.29395 1.31216 1.31533 1.32279 1.32794 Alpha virt. eigenvalues -- 1.34348 1.35055 1.36786 1.37466 1.38926 Alpha virt. eigenvalues -- 1.39810 1.40893 1.41239 1.43896 1.44560 Alpha virt. eigenvalues -- 1.45512 1.46015 1.46258 1.47403 1.47861 Alpha virt. eigenvalues -- 1.48541 1.49144 1.49322 1.50297 1.51163 Alpha virt. eigenvalues -- 1.51387 1.52179 1.52665 1.53721 1.54184 Alpha virt. eigenvalues -- 1.55117 1.55708 1.56714 1.57855 1.58785 Alpha virt. eigenvalues -- 1.59193 1.59762 1.60185 1.60711 1.62009 Alpha virt. eigenvalues -- 1.62645 1.63410 1.63811 1.64090 1.65075 Alpha virt. eigenvalues -- 1.65638 1.66588 1.66973 1.68069 1.68516 Alpha virt. eigenvalues -- 1.69045 1.69423 1.70058 1.70778 1.72152 Alpha virt. eigenvalues -- 1.72958 1.73523 1.73858 1.74213 1.74427 Alpha virt. eigenvalues -- 1.74951 1.75550 1.76107 1.77100 1.78393 Alpha virt. eigenvalues -- 1.79391 1.80255 1.80763 1.82115 1.83014 Alpha virt. eigenvalues -- 1.83383 1.84080 1.85783 1.85916 1.87688 Alpha virt. eigenvalues -- 1.88497 1.90030 1.90443 1.92107 1.92333 Alpha virt. eigenvalues -- 1.92866 1.93613 1.93973 1.94380 1.95266 Alpha virt. eigenvalues -- 1.95291 1.96016 1.97328 1.97660 1.98036 Alpha virt. eigenvalues -- 1.98937 1.99278 2.01223 2.02727 2.03720 Alpha virt. eigenvalues -- 2.03997 2.04435 2.06404 2.06701 2.07253 Alpha virt. eigenvalues -- 2.07409 2.07930 2.08033 2.08949 2.09928 Alpha virt. eigenvalues -- 2.10154 2.11012 2.12174 2.13749 2.14069 Alpha virt. eigenvalues -- 2.15509 2.18826 2.19628 2.22054 2.22403 Alpha virt. eigenvalues -- 2.23601 2.25209 2.25999 2.28325 2.28836 Alpha virt. eigenvalues -- 2.29460 2.30688 2.30983 2.32012 2.32371 Alpha virt. eigenvalues -- 2.34024 2.34807 2.36863 2.38887 2.38901 Alpha virt. eigenvalues -- 2.41981 2.42008 2.42996 2.43578 2.44654 Alpha virt. eigenvalues -- 2.45467 2.46106 2.48000 2.50679 2.52183 Alpha virt. eigenvalues -- 2.56067 2.58075 2.58955 2.59420 2.59799 Alpha virt. eigenvalues -- 2.60965 2.61186 2.61759 2.62676 2.63215 Alpha virt. eigenvalues -- 2.64901 2.66234 2.66662 2.67029 2.67554 Alpha virt. eigenvalues -- 2.68387 2.69046 2.69776 2.71051 2.71472 Alpha virt. eigenvalues -- 2.71937 2.72776 2.73544 2.73728 2.76105 Alpha virt. eigenvalues -- 2.76665 2.76959 2.78262 2.78740 2.79074 Alpha virt. eigenvalues -- 2.79436 2.80084 2.81074 2.82147 2.82810 Alpha virt. eigenvalues -- 2.83742 2.84874 2.85540 2.86949 2.87405 Alpha virt. eigenvalues -- 2.88463 2.89018 2.89841 2.91022 2.92117 Alpha virt. eigenvalues -- 2.92398 2.93239 2.95325 2.96608 2.96828 Alpha virt. eigenvalues -- 2.97323 2.99105 2.99951 3.01708 3.02746 Alpha virt. eigenvalues -- 3.04601 3.05951 3.06635 3.07107 3.08150 Alpha virt. eigenvalues -- 3.09633 3.10455 3.11304 3.11776 3.12581 Alpha virt. eigenvalues -- 3.13490 3.14840 3.18478 3.19192 3.19337 Alpha virt. eigenvalues -- 3.19772 3.20971 3.23826 3.25892 3.26652 Alpha virt. eigenvalues -- 3.30748 3.33529 3.35438 3.38051 3.42077 Alpha virt. eigenvalues -- 3.43711 3.45476 3.46809 3.50594 3.51560 Alpha virt. eigenvalues -- 3.54446 3.56777 3.57196 3.60451 3.63158 Alpha virt. eigenvalues -- 3.66297 3.66750 3.67038 3.71847 3.74747 Alpha virt. eigenvalues -- 3.78026 3.80364 3.81101 3.82326 3.84304 Alpha virt. eigenvalues -- 3.85414 3.86769 3.89130 3.89576 3.92019 Alpha virt. eigenvalues -- 3.93421 3.95711 3.96098 3.96759 3.97605 Alpha virt. eigenvalues -- 3.98865 3.99907 4.00825 4.04123 4.05444 Alpha virt. eigenvalues -- 4.07897 4.10705 4.12452 4.13369 4.14333 Alpha virt. eigenvalues -- 4.17114 4.19376 4.24468 4.27506 4.42797 Alpha virt. eigenvalues -- 4.46608 4.55285 4.60301 4.64150 4.80302 Alpha virt. eigenvalues -- 4.81779 4.84113 4.86075 4.88043 5.07445 Alpha virt. eigenvalues -- 5.11997 5.20444 5.42333 5.45068 5.69005 Alpha virt. eigenvalues -- 6.33963 6.40277 6.44601 6.51620 6.70228 Alpha virt. eigenvalues -- 6.79910 8.01010 17.26002 17.48595 17.51910 Alpha virt. eigenvalues -- 23.50791 23.57418 23.69763 23.75453 23.79916 Alpha virt. eigenvalues -- 23.86699 23.87425 23.91180 23.92742 23.93465 Alpha virt. eigenvalues -- 23.94378 23.97808 23.98224 24.00851 24.04048 Alpha virt. eigenvalues -- 24.05600 24.08620 24.09496 24.15337 24.19727 Alpha virt. eigenvalues -- 24.44398 35.47069 35.52938 35.62370 35.67944 Alpha virt. eigenvalues -- 35.87800 49.95956 66.79706 66.83542 189.18727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.909485 -0.000164 -0.001541 0.073142 -0.085313 -0.001567 2 F -0.000164 9.187591 0.000474 -0.000162 0.001228 0.000206 3 F -0.001541 0.000474 9.124507 -0.003189 -0.001953 -0.000157 4 O 0.073142 -0.000162 -0.003189 7.904951 0.223779 0.003227 5 H -0.085313 0.001228 -0.001953 0.223779 0.526275 -0.000493 6 N -0.001567 0.000206 -0.000157 0.003227 -0.000493 6.672952 7 N 0.008177 0.000260 -0.009127 0.013362 -0.009311 -0.033082 8 N 0.043783 -0.000241 0.005720 0.065646 -0.035712 -0.008282 9 N 0.169327 -0.000003 -0.002673 0.003837 -0.004947 -0.000108 10 N 0.000029 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C 0.000591 -0.001395 -0.000630 -0.004228 -0.000595 0.275282 12 C 0.010625 -0.001525 0.001174 0.000829 0.006264 0.350962 13 C -0.293578 0.001085 0.037939 -0.424316 0.200689 0.016269 14 C -0.319064 0.015581 -0.146693 0.579892 -0.037258 0.062723 15 C 0.290723 -0.056810 -0.710168 0.095497 -0.109062 -0.041514 16 C -0.123352 -0.244753 -0.030781 0.089746 -0.063206 -0.011553 17 C -0.101566 0.463210 -0.023931 0.024504 -0.038137 0.012676 18 C -0.002552 -0.181119 0.087372 0.003875 0.011091 -0.002731 19 C 0.092977 -0.000656 -0.366713 0.080863 -0.033575 0.003284 20 C 0.259187 0.018317 0.954126 0.032693 -0.039246 -0.005873 21 C -0.573779 0.005927 0.129357 -0.149189 0.047530 0.025217 22 C -1.912358 0.000340 0.083545 -0.404118 0.130206 0.021056 23 C -5.375218 0.000032 0.001267 0.007302 0.025595 -0.000270 24 C 4.121823 -0.000031 -0.007151 -0.083646 0.051714 0.000730 25 C 0.434576 0.000001 -0.000327 -0.000367 0.007471 0.000010 26 C -0.484170 0.000000 0.000010 -0.002890 0.006917 0.000004 27 C -0.262246 0.000000 0.000006 -0.000103 0.000994 -0.000000 28 C -0.028572 -0.000000 -0.000005 0.000032 0.000009 0.000000 29 C 0.096261 -0.000000 -0.000071 0.000538 -0.001752 -0.000001 30 C 0.718996 -0.000002 -0.000013 0.004598 -0.006351 -0.000008 31 C -0.020662 -0.000000 -0.000000 0.000002 0.000005 0.000000 32 H 0.000170 -0.000099 -0.000048 -0.000184 0.000208 -0.070565 33 H 0.002485 -0.000088 -0.000089 -0.002574 -0.000098 -0.052973 34 H 0.013821 -0.022790 0.000595 0.011636 -0.034314 0.003117 35 H -0.000042 -0.003740 0.004486 -0.000361 -0.000493 -0.000218 36 H 0.023153 -0.000278 0.012772 0.022725 0.009504 -0.000862 37 H -0.238445 0.000000 -0.000008 -0.000437 -0.001691 0.000002 38 H 0.046203 0.000000 0.000004 0.000049 0.000308 0.000000 39 H -0.001606 -0.000000 -0.000000 0.000001 0.000000 -0.000000 40 H -0.001100 0.000000 0.000003 -0.000002 0.000003 -0.000000 41 H 0.010812 -0.000000 -0.000040 0.000167 0.000028 0.000002 42 H -0.008937 0.000036 -0.026672 0.002463 -0.003900 0.008655 43 H -0.046036 0.000024 0.008784 0.002223 0.001951 -0.001037 7 8 9 10 11 12 1 S 0.008177 0.043783 0.169327 0.000029 0.000591 0.010625 2 F 0.000260 -0.000241 -0.000003 -0.000000 -0.001395 -0.001525 3 F -0.009127 0.005720 -0.002673 0.000000 -0.000630 0.001174 4 O 0.013362 0.065646 0.003837 -0.000000 -0.004228 0.000829 5 H -0.009311 -0.035712 -0.004947 0.000000 -0.000595 0.006264 6 N -0.033082 -0.008282 -0.000108 -0.000000 0.275282 0.350962 7 N 7.025643 0.082183 0.001424 0.000000 0.200884 0.021253 8 N 0.082183 8.055008 0.005012 0.000000 -0.213935 0.318416 9 N 0.001424 0.005012 7.091750 -0.000001 0.000229 0.003696 10 N 0.000000 0.000000 -0.000001 6.979020 -0.000000 -0.000000 11 C 0.200884 -0.213935 0.000229 -0.000000 5.541441 -0.259581 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28 C 0.000000 0.000004 0.008578 0.927356 0.000001 0.000001 29 C 0.000005 0.000177 0.176573 0.033418 0.000001 0.000125 30 C 0.000076 0.001713 0.510419 0.006176 0.000005 0.000850 31 C 0.000000 -0.000000 -0.003665 -0.747734 0.000000 0.000000 32 H -0.075628 0.013765 -0.000000 -0.000000 0.438739 0.019925 33 H 0.009232 -0.085465 -0.000334 -0.000000 0.024752 0.423843 34 H 0.001353 0.014840 0.001295 -0.000000 0.009989 -0.018466 35 H 0.002268 -0.000288 0.000063 -0.000000 0.000399 0.000466 36 H -0.002616 -0.002214 -0.064901 0.000007 0.001042 -0.002531 37 H 0.000025 0.000219 -0.009495 0.000011 0.000023 -0.000006 38 H -0.000004 -0.000042 0.003780 -0.000494 0.000000 -0.000019 39 H 0.000000 0.000001 -0.000087 0.001680 -0.000000 0.000000 40 H 0.000000 -0.000002 -0.000707 0.001592 -0.000000 -0.000000 41 H -0.000008 0.000114 0.010775 -0.000681 0.000001 0.000001 42 H 0.010552 -0.054991 -0.006812 -0.000000 0.003030 -0.015009 43 H -0.009625 -0.000244 0.004253 0.000000 -0.006025 0.003982 13 14 15 16 17 18 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6 N 0.003284 -0.005873 0.025217 0.021056 -0.000270 0.000730 7 N -0.010109 0.195454 -0.080591 -0.078660 -0.000539 -0.003562 8 N 0.184254 -0.043841 -0.357929 -0.561667 -0.005029 -0.029648 9 N -0.009088 -0.032600 -0.055015 -1.091150 -0.397104 0.608549 10 N 0.000000 -0.000000 0.000017 -0.000049 -0.000000 -0.005736 11 C 0.022246 -0.007019 0.026096 0.035937 0.001078 0.001779 12 C -0.047628 0.074934 -0.304819 -0.239009 -0.002961 -0.010290 13 C -0.976541 -0.060985 1.340948 1.641503 0.180466 -0.047302 14 C -0.586734 -5.112962 -3.121861 -5.023627 -0.012202 -2.634934 15 C 0.732558 -5.040002 -4.166503 -4.199282 -0.301866 0.330823 16 C 0.992446 -2.307082 -1.621809 -1.185039 0.114278 -0.196235 17 C 2.229122 -4.774288 -0.539248 -0.224858 0.030813 -0.052464 18 C -1.248080 2.496918 0.002149 0.008262 -0.002169 0.000014 19 C 16.668377 -10.652256 -0.603055 -0.009270 -0.035367 -0.028550 20 C -10.652256 26.993413 2.195022 1.527937 -0.102258 0.082190 21 C -0.603055 2.195022 11.580106 1.214761 0.491379 0.742182 22 C -0.009270 1.527937 1.214761 23.144977 1.440386 -6.859259 23 C -0.035367 -0.102258 0.491379 1.440386 19.034319 -7.601702 24 C -0.028550 0.082190 0.742182 -6.859259 -7.601702 18.214161 25 C -0.011647 0.028431 -0.050446 -0.240285 -1.249236 1.085544 26 C -0.003180 -0.000255 0.164973 -1.608734 1.224757 -0.469385 27 C -0.000002 -0.001539 0.021631 0.601804 -0.319670 0.098602 28 C 0.000128 0.002291 -0.028890 -0.117471 -0.175725 -0.740027 29 C 0.004855 -0.009483 0.106006 -0.388730 0.226748 0.040320 30 C 0.014855 0.027393 -0.350927 -0.164400 -2.552028 0.361271 31 C -0.000009 -0.000010 -0.003014 0.041825 -0.008417 0.346075 32 H 0.005625 -0.004793 0.001088 0.000664 0.000033 0.000026 33 H -0.005097 0.013252 0.012227 0.001523 -0.002883 0.001941 34 H 0.060788 0.034991 0.028022 0.025498 0.000619 -0.004716 35 H -0.156761 0.195143 -0.002619 -0.004772 0.000052 -0.000465 36 H 0.141297 0.142427 0.255976 0.078056 -0.033983 -0.051532 37 H 0.000516 0.000171 0.009527 0.164527 0.642316 -0.261522 38 H -0.000198 -0.000011 -0.000014 -0.070255 -0.057361 -0.001223 39 H 0.000007 -0.000006 0.000253 0.007265 0.013624 0.003948 40 H -0.000193 -0.000317 0.002037 0.004976 0.006108 0.002881 41 H 0.003376 0.004334 -0.004183 -0.026723 -0.003857 0.020474 42 H 0.012443 0.012185 0.169726 0.129590 0.000085 0.026424 43 H -0.029935 -0.115028 -0.134838 -0.089213 0.053965 -0.074018 25 26 27 28 29 30 1 S 0.434576 -0.484170 -0.262246 -0.028572 0.096261 0.718996 2 F 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000002 3 F -0.000327 0.000010 0.000006 -0.000005 -0.000071 -0.000013 4 O -0.000367 -0.002890 -0.000103 0.000032 0.000538 0.004598 5 H 0.007471 0.006917 0.000994 0.000009 -0.001752 -0.006351 6 N 0.000010 0.000004 -0.000000 0.000000 -0.000001 -0.000008 7 N 0.000005 -0.000019 0.000002 0.000000 0.000005 0.000076 8 N -0.001515 -0.000538 0.000008 0.000004 0.000177 0.001713 9 N -0.431401 -0.232223 -0.054875 0.008578 0.176573 0.510419 10 N 0.042669 0.041749 -0.036970 0.927356 0.033418 0.006176 11 C 0.000018 0.000028 -0.000000 0.000001 0.000001 0.000005 12 C -0.000710 -0.000368 -0.000003 0.000001 0.000125 0.000850 13 C 0.003510 0.002164 -0.002031 -0.000131 -0.001454 -0.023815 14 C -0.229381 -0.164586 0.036840 -0.013175 0.061096 0.065777 15 C 0.020945 0.018373 0.004844 -0.000689 0.010260 0.006745 16 C -0.022421 -0.002113 0.000998 -0.000245 0.003926 -0.002693 17 C -0.006381 -0.000840 0.000070 -0.000106 0.000725 -0.001878 18 C 0.002301 0.000521 0.000026 0.000086 -0.000339 0.000588 19 C -0.011647 -0.003180 -0.000002 0.000128 0.004855 0.014855 20 C 0.028431 -0.000255 -0.001539 0.002291 -0.009483 0.027393 21 C -0.050446 0.164973 0.021631 -0.028890 0.106006 -0.350927 22 C -0.240285 -1.608734 0.601804 -0.117471 -0.388730 -0.164400 23 C -1.249236 1.224757 -0.319670 -0.175725 0.226748 -2.552028 24 C 1.085544 -0.469385 0.098602 -0.740027 0.040320 0.361271 25 C 9.797744 1.225411 -2.392225 0.561288 -1.947028 0.608051 26 C 1.225411 9.251840 -0.382638 0.695710 -0.721658 -0.855931 27 C -2.392225 -0.382638 11.282138 -1.086543 -1.999546 -0.450753 28 C 0.561288 0.695710 -1.086543 15.817906 0.261466 -0.119687 29 C -1.947028 -0.721658 -1.999546 0.261466 11.482028 -0.880015 30 C 0.608051 -0.855931 -0.450753 -0.119687 -0.880015 9.361392 31 C -2.045765 -1.630729 1.326252 -12.053087 -0.381741 -0.351739 32 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000002 33 H 0.000212 -0.000008 0.000001 -0.000001 -0.000010 0.000033 34 H -0.001118 -0.000381 -0.000068 0.000015 0.000087 0.000521 35 H 0.000031 0.000003 0.000001 0.000000 -0.000010 -0.000023 36 H 0.058377 0.007637 0.005539 -0.001007 -0.035468 -0.026406 37 H -0.086521 -0.003469 0.038368 0.001612 -0.001875 -0.070344 38 H -0.028702 0.500375 0.005366 -0.009821 -0.040986 0.009242 39 H 0.063171 -0.028584 0.275587 -0.000235 0.072856 0.013976 40 H 0.051099 0.028948 0.058617 -0.034833 0.288492 -0.021676 41 H -0.094401 -0.015842 -0.038178 -0.037361 0.068639 0.434554 42 H 0.000411 0.001070 -0.000208 -0.000003 -0.000525 -0.001540 43 H -0.003636 -0.000798 0.000371 -0.000287 0.000228 -0.004210 31 32 33 34 35 36 1 S -0.020662 0.000170 0.002485 0.013821 -0.000042 0.023153 2 F -0.000000 -0.000099 -0.000088 -0.022790 -0.003740 -0.000278 3 F -0.000000 -0.000048 -0.000089 0.000595 0.004486 0.012772 4 O 0.000002 -0.000184 -0.002574 0.011636 -0.000361 0.022725 5 H 0.000005 0.000208 -0.000098 -0.034314 -0.000493 0.009504 6 N 0.000000 -0.070565 -0.052973 0.003117 -0.000218 -0.000862 7 N 0.000000 -0.075628 0.009232 0.001353 0.002268 -0.002616 8 N -0.000000 0.013765 -0.085465 0.014840 -0.000288 -0.002214 9 N -0.003665 -0.000000 -0.000334 0.001295 0.000063 -0.064901 10 N -0.747734 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 11 C 0.000000 0.438739 0.024752 0.009989 0.000399 0.001042 12 C 0.000000 0.019925 0.423843 -0.018466 0.000466 -0.002531 13 C 0.000087 0.010742 -0.007999 -0.069973 -0.003400 -0.030413 14 C -0.000471 -0.004738 0.011469 -0.071821 -0.016243 -0.201022 15 C -0.000247 0.001173 0.023391 -0.156832 -0.017141 -0.070933 16 C 0.000037 0.000640 -0.014813 0.439691 -0.097205 -0.043077 17 C 0.000002 -0.006607 -0.014699 0.045467 -0.275058 -0.027983 18 C 0.000000 -0.004152 0.001807 -0.072135 0.582621 0.011094 19 C -0.000009 0.005625 -0.005097 0.060788 -0.156761 0.141297 20 C -0.000010 -0.004793 0.013252 0.034991 0.195143 0.142427 21 C -0.003014 0.001088 0.012227 0.028022 -0.002619 0.255976 22 C 0.041825 0.000664 0.001523 0.025498 -0.004772 0.078056 23 C -0.008417 0.000033 -0.002883 0.000619 0.000052 -0.033983 24 C 0.346075 0.000026 0.001941 -0.004716 -0.000465 -0.051532 25 C -2.045765 0.000001 0.000212 -0.001118 0.000031 0.058377 26 C -1.630729 0.000000 -0.000008 -0.000381 0.000003 0.007637 27 C 1.326252 -0.000000 0.000001 -0.000068 0.000001 0.005539 28 C -12.053087 0.000000 -0.000001 0.000015 0.000000 -0.001007 29 C -0.381741 0.000000 -0.000010 0.000087 -0.000010 -0.035468 30 C -0.351739 0.000002 0.000033 0.000521 -0.000023 -0.026406 31 C 23.460011 0.000000 0.000000 0.000001 -0.000000 -0.000899 32 H 0.000000 0.471162 0.000373 -0.000447 -0.000227 0.000224 33 H 0.000000 0.000373 0.459283 -0.003425 0.000018 -0.000329 34 H 0.000001 -0.000447 -0.003425 0.558585 -0.001827 -0.007425 35 H -0.000000 -0.000227 0.000018 -0.001827 0.569827 -0.000047 36 H -0.000899 0.000224 -0.000329 -0.007425 -0.000047 0.568361 37 H 0.004269 -0.000000 -0.000228 0.000434 -0.000002 0.000601 38 H 0.036464 0.000000 0.000019 -0.000048 0.000000 -0.000245 39 H -0.128613 -0.000000 -0.000000 -0.000000 -0.000000 0.000015 40 H -0.093007 -0.000000 -0.000000 -0.000002 0.000000 0.000898 41 H 0.038113 0.000000 0.000006 0.000042 -0.000018 -0.010930 42 H 0.000016 -0.000868 0.002110 0.007339 -0.001064 -0.029779 43 H -0.000003 0.000576 -0.008748 -0.003283 0.000257 -0.000899 37 38 39 40 41 42 1 S -0.238445 0.046203 -0.001606 -0.001100 0.010812 -0.008937 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000036 3 F -0.000008 0.000004 -0.000000 0.000003 -0.000040 -0.026672 4 O -0.000437 0.000049 0.000001 -0.000002 0.000167 0.002463 5 H -0.001691 0.000308 0.000000 0.000003 0.000028 -0.003900 6 N 0.000002 0.000000 -0.000000 -0.000000 0.000002 0.008655 7 N 0.000025 -0.000004 0.000000 0.000000 -0.000008 0.010552 8 N 0.000219 -0.000042 0.000001 -0.000002 0.000114 -0.054991 9 N -0.009495 0.003780 -0.000087 -0.000707 0.010775 -0.006812 10 N 0.000011 -0.000494 0.001680 0.001592 -0.000681 -0.000000 11 C 0.000023 0.000000 -0.000000 -0.000000 0.000001 0.003030 12 C -0.000006 -0.000019 0.000000 -0.000000 0.000001 -0.015009 13 C -0.006064 0.001628 -0.000047 0.000087 -0.000526 0.273688 14 C 0.008505 -0.006443 0.000529 0.000879 -0.010496 -0.062308 15 C -0.007269 0.000010 0.000017 0.000313 -0.006325 -0.138733 16 C 0.005010 -0.000749 0.000014 0.000040 -0.001232 -0.009213 17 C 0.001024 -0.000122 0.000002 0.000019 -0.000853 0.013490 18 C -0.000094 0.000015 -0.000001 -0.000020 0.000280 -0.004962 19 C 0.000516 -0.000198 0.000007 -0.000193 0.003376 0.012443 20 C 0.000171 -0.000011 -0.000006 -0.000317 0.004334 0.012185 21 C 0.009527 -0.000014 0.000253 0.002037 -0.004183 0.169726 22 C 0.164527 -0.070255 0.007265 0.004976 -0.026723 0.129590 23 C 0.642316 -0.057361 0.013624 0.006108 -0.003857 0.000085 24 C -0.261522 -0.001223 0.003948 0.002881 0.020474 0.026424 25 C -0.086521 -0.028702 0.063171 0.051099 -0.094401 0.000411 26 C -0.003469 0.500375 -0.028584 0.028948 -0.015842 0.001070 27 C 0.038368 0.005366 0.275587 0.058617 -0.038178 -0.000208 28 C 0.001612 -0.009821 -0.000235 -0.034833 -0.037361 -0.000003 29 C -0.001875 -0.040986 0.072856 0.288492 0.068639 -0.000525 30 C -0.070344 0.009242 0.013976 -0.021676 0.434554 -0.001540 31 C 0.004269 0.036464 -0.128613 -0.093007 0.038113 0.000016 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000868 33 H -0.000228 0.000019 -0.000000 -0.000000 0.000006 0.002110 34 H 0.000434 -0.000048 -0.000000 -0.000002 0.000042 0.007339 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.001064 36 H 0.000601 -0.000245 0.000015 0.000898 -0.010930 -0.029779 37 H 0.435153 -0.032742 0.005095 -0.000463 0.002234 0.000104 38 H -0.032742 0.570906 -0.034435 0.003871 -0.007408 -0.000022 39 H 0.005095 -0.034435 0.491176 -0.003960 0.003652 -0.000001 40 H -0.000463 0.003871 -0.003960 0.491061 -0.027306 -0.000024 41 H 0.002234 -0.007408 0.003652 -0.027306 0.501662 0.000616 42 H 0.000104 -0.000022 -0.000001 -0.000024 0.000616 0.479824 43 H -0.000149 0.000235 -0.000006 0.000053 -0.000959 -0.035493 43 1 S -0.046036 2 F 0.000024 3 F 0.008784 4 O 0.002223 5 H 0.001951 6 N -0.001037 7 N -0.009625 8 N -0.000244 9 N 0.004253 10 N 0.000000 11 C -0.006025 12 C 0.003982 13 C 0.518440 14 C 0.121889 15 C -0.011797 16 C 0.050656 17 C 0.029412 18 C -0.006188 19 C -0.029935 20 C -0.115028 21 C -0.134838 22 C -0.089213 23 C 0.053965 24 C -0.074018 25 C -0.003636 26 C -0.000798 27 C 0.000371 28 C -0.000287 29 C 0.000228 30 C -0.004210 31 C -0.000003 32 H 0.000576 33 H -0.008748 34 H -0.003283 35 H 0.000257 36 H -0.000899 37 H -0.000149 38 H 0.000235 39 H -0.000006 40 H 0.000053 41 H -0.000959 42 H -0.035493 43 H 0.506409 Mulliken charges: 1 1 S -0.444477 2 F -0.180454 3 F -0.120161 4 O -0.171812 5 H 0.255640 6 N -0.225078 7 N -0.152927 8 N 0.141778 9 N 0.277392 10 N -0.242060 11 C -0.110452 12 C 0.016783 13 C -0.654753 14 C 0.787592 15 C 1.355629 16 C -0.077574 17 C -0.612461 18 C 0.002957 19 C -0.435375 20 C -0.980956 21 C -0.423428 22 C 0.194293 23 C 0.744625 24 C -0.978073 25 C 0.852236 26 C -0.561153 27 C -0.730463 28 C 2.171420 29 C -0.524139 30 C -0.262796 31 C -1.783346 32 H 0.203225 33 H 0.211886 34 H 0.210324 35 H 0.226387 36 H 0.306075 37 H 0.401080 38 H 0.112869 39 H 0.244712 40 H 0.241634 41 H 0.187444 42 H 0.247211 43 H 0.278746 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.444477 2 F -0.180454 3 F -0.120161 4 O 0.083828 6 N -0.225078 7 N -0.152927 8 N 0.141778 9 N 0.277392 10 N -0.242060 11 C 0.092772 12 C 0.228669 13 C -0.128796 14 C 0.787592 15 C 1.355629 16 C 0.132750 17 C -0.612461 18 C 0.229343 19 C -0.435375 20 C -0.980956 21 C -0.117353 22 C 0.194293 23 C 1.145705 24 C -0.978073 25 C 0.852236 26 C -0.448283 27 C -0.485751 28 C 2.171420 29 C -0.282505 30 C -0.075352 31 C -1.783346 Electronic spatial extent (au): = 102144.7682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6993 Y= -12.4711 Z= 9.7198 Tot= 15.8269 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.1968 YY= -375.2283 ZZ= -154.4387 XY= -11.7306 XZ= 46.4893 YZ= -29.5833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 51.0911 YY= -135.9404 ZZ= 84.8492 XY= -11.7306 XZ= 46.4893 YZ= -29.5833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1188.0327 YYY= -6514.9249 ZZZ= -5060.5937 XYY= -627.6676 XXY= -1450.2818 XXZ= -1164.8026 XZZ= 144.8537 YZZ= -2253.6270 YYZ= -2174.2679 XYZ= 219.1207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8115.6612 YYYY= -92314.5408 ZZZZ= -113126.4495 XXXY= -8597.8148 XXXZ= -5519.2176 YYYX= -11778.2045 YYYZ= -40963.1690 ZZZX= -204.9557 ZZZY= -52659.3516 XXYY= -13006.7574 XXZZ= -12616.9447 YYZZ= -36778.9747 XXYZ= -9220.3640 YYXZ= -1142.9476 ZZXY= 319.9063 N-N= 2.787754872508D+03 E-N=-9.687457014101D+03 KE= 1.749265692520D+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 -0.002163845 0.001748685 0.007067813 2 9 -0.003033636 -0.004276448 -0.004771659 3 9 0.004361830 0.004327540 0.004252904 4 8 0.000806799 0.001706686 -0.000167645 5 1 0.000211904 -0.000383255 0.000317012 6 7 0.000397180 0.002071171 -0.002482874 7 7 -0.000001277 -0.002380692 -0.000447180 8 7 -0.000433920 -0.002670776 -0.002153678 9 7 -0.000891248 -0.000559083 0.004711078 10 7 -0.000356952 0.000570047 0.001342800 11 6 0.001310643 0.002299973 -0.004333584 12 6 -0.001914164 0.000293201 0.006922824 13 6 0.001566263 0.000877572 0.005022730 14 6 -0.004041894 -0.005874797 -0.003545588 15 6 0.004304414 0.000300658 0.004303939 16 6 0.000289819 -0.001911467 -0.002279908 17 6 0.002174369 0.005260236 0.005540614 18 6 -0.002163014 -0.009593753 -0.000393830 19 6 0.004759244 0.020895192 0.004366179 20 6 -0.010102013 -0.013017090 -0.010869022 21 6 -0.000318197 -0.000758656 0.004069415 22 6 0.000835297 -0.003520032 -0.003271483 23 6 0.002779802 -0.005981113 -0.010344143 24 6 0.000072592 0.010211648 -0.001454037 25 6 -0.000411067 0.000301661 0.001112353 26 6 0.000661880 -0.002546281 -0.000700128 27 6 -0.000274798 -0.000901034 0.002123444 28 6 0.000477037 -0.001064207 -0.001484598 29 6 -0.000336346 0.002834168 -0.000081734 30 6 0.000011717 0.000738502 -0.000398724 31 6 0.000557107 -0.000747564 -0.002117158 32 1 0.000062947 -0.000057343 0.000093351 33 1 0.000204336 0.000715436 0.000264846 34 1 -0.000378099 0.000453786 0.001486972 35 1 0.000616823 -0.000254366 -0.000654744 36 1 0.000335852 0.000117380 0.000152142 37 1 0.000419513 0.000064305 -0.000332313 38 1 -0.000444095 0.000982543 0.000359847 39 1 0.000189747 0.000089791 -0.001068373 40 1 0.000198736 -0.000670468 -0.000565032 41 1 -0.000376199 0.000136512 0.001035514 42 1 0.000232202 -0.000302734 0.000190064 43 1 -0.000197288 0.000474469 -0.000818406 ------------------------------------------------------------------- Cartesian Forces: Max 0.020895192 RMS 0.003740792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012590015 RMS 0.001942935 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01003 0.01075 0.01090 Eigenvalues --- 0.01338 0.01364 0.01433 0.01504 0.01615 Eigenvalues --- 0.01690 0.01690 0.01754 0.01775 0.01907 Eigenvalues --- 0.01979 0.02050 0.02055 0.02115 0.02122 Eigenvalues --- 0.02123 0.02156 0.02158 0.02166 0.02168 Eigenvalues --- 0.02189 0.02192 0.02202 0.02218 0.02271 Eigenvalues --- 0.02286 0.02286 0.02316 0.02412 0.02464 Eigenvalues --- 0.02478 0.02514 0.04190 0.05466 0.05645 Eigenvalues --- 0.06883 0.07544 0.09541 0.12903 0.15955 Eigenvalues --- 0.15969 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16993 0.17694 0.22000 0.22000 0.22057 Eigenvalues --- 0.22965 0.23134 0.23327 0.23488 0.23650 Eigenvalues --- 0.23972 0.24000 0.24949 0.24961 0.24978 Eigenvalues --- 0.24979 0.24989 0.24994 0.24994 0.24998 Eigenvalues --- 0.25000 0.25000 0.25573 0.26522 0.26989 Eigenvalues --- 0.34336 0.34420 0.34584 0.35091 0.35158 Eigenvalues --- 0.35212 0.35505 0.35538 0.35549 0.35638 Eigenvalues --- 0.35683 0.35724 0.36013 0.36028 0.36128 Eigenvalues --- 0.38695 0.40973 0.41463 0.41752 0.42148 Eigenvalues --- 0.42564 0.43815 0.43977 0.45155 0.45157 Eigenvalues --- 0.46047 0.46172 0.46420 0.46872 0.47866 Eigenvalues --- 0.48187 0.49471 0.50243 0.50429 0.51976 Eigenvalues --- 0.52770 0.53880 0.53880 0.54194 0.55331 Eigenvalues --- 0.58178 0.61877 1.30724 RFO step: Lambda=-3.05060057D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04553208 RMS(Int)= 0.00098094 Iteration 2 RMS(Cart)= 0.00148441 RMS(Int)= 0.00003432 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00003431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38763 -0.00212 0.00000 -0.00784 -0.00785 3.37978 R2 3.22244 -0.00856 0.00000 -0.02416 -0.02417 3.19826 R3 2.56141 0.00700 0.00000 0.01291 0.01291 2.57433 R4 2.59435 0.00743 0.00000 0.01465 0.01465 2.60900 R5 1.82556 -0.00018 0.00000 -0.00032 -0.00032 1.82523 R6 2.69239 -0.00147 0.00000 -0.00350 -0.00350 2.68889 R7 2.57700 0.00021 0.00000 0.00084 0.00085 2.57785 R8 2.48990 0.00518 0.00000 0.00843 0.00842 2.49833 R9 2.57499 0.00167 0.00000 0.00275 0.00275 2.57774 R10 2.49371 0.00030 0.00000 0.00055 0.00056 2.49427 R11 2.55979 -0.00365 0.00000 -0.00702 -0.00702 2.55277 R12 2.73367 0.00183 0.00000 0.00469 0.00469 2.73835 R13 2.53329 0.00181 0.00000 0.00321 0.00322 2.53651 R14 2.54204 -0.00574 0.00000 -0.01014 -0.01013 2.53191 R15 2.18375 0.00150 0.00000 0.00115 0.00115 2.18489 R16 2.04061 -0.00009 0.00000 -0.00026 -0.00026 2.04035 R17 2.03882 -0.00049 0.00000 -0.00135 -0.00135 2.03747 R18 2.94403 0.00093 0.00000 0.00340 0.00340 2.94743 R19 2.05332 -0.00020 0.00000 -0.00057 -0.00057 2.05275 R20 2.06356 -0.00090 0.00000 -0.00258 -0.00258 2.06098 R21 2.97774 -0.00001 0.00000 -0.00002 -0.00002 2.97772 R22 2.80067 0.00028 0.00000 0.00080 0.00080 2.80147 R23 2.64700 -0.00138 0.00000 -0.00347 -0.00353 2.64347 R24 2.63931 0.00185 0.00000 0.00414 0.00415 2.64345 R25 2.62107 -0.00103 0.00000 -0.00270 -0.00276 2.61831 R26 2.04515 -0.00055 0.00000 -0.00151 -0.00151 2.04363 R27 2.63921 0.00061 0.00000 0.00117 0.00117 2.64038 R28 2.59432 0.00837 0.00000 0.01692 0.01698 2.61130 R29 2.05420 -0.00012 0.00000 -0.00035 -0.00035 2.05385 R30 2.57028 0.00292 0.00000 0.00599 0.00605 2.57633 R31 2.61740 -0.00444 0.00000 -0.00916 -0.00916 2.60825 R32 2.04651 0.00014 0.00000 0.00038 0.00038 2.04689 R33 2.64155 0.00666 0.00000 0.01436 0.01436 2.65591 R34 2.04038 -0.00030 0.00000 -0.00084 -0.00084 2.03954 R35 2.78828 -0.00047 0.00000 -0.00131 -0.00131 2.78697 R36 2.65118 0.00031 0.00000 0.00068 0.00068 2.65186 R37 2.65174 0.00094 0.00000 0.00205 0.00205 2.65379 R38 2.62092 -0.00053 0.00000 -0.00109 -0.00109 2.61983 R39 2.04862 -0.00108 0.00000 -0.00302 -0.00302 2.04560 R40 2.65020 0.00047 0.00000 0.00106 0.00106 2.65126 R41 2.04793 -0.00090 0.00000 -0.00250 -0.00250 2.04543 R42 2.65071 0.00069 0.00000 0.00152 0.00152 2.65223 R43 2.70252 -0.00081 0.00000 -0.00197 -0.00197 2.70055 R44 2.62073 -0.00121 0.00000 -0.00254 -0.00254 2.61819 R45 2.04811 -0.00076 0.00000 -0.00213 -0.00213 2.04598 R46 2.04580 -0.00074 0.00000 -0.00206 -0.00206 2.04374 A1 1.54841 -0.00089 0.00000 -0.00394 -0.00400 1.54442 A2 1.91707 0.00074 0.00000 0.00455 0.00455 1.92162 A3 1.79240 0.00168 0.00000 0.00902 0.00902 1.80141 A4 1.78857 0.00267 0.00000 0.00994 0.00995 1.79852 A5 1.90663 -0.00009 0.00000 -0.00138 -0.00138 1.90524 A6 2.11008 0.00147 0.00000 0.00634 0.00634 2.11642 A7 2.26629 -0.00137 0.00000 -0.00488 -0.00488 2.26141 A8 1.97121 -0.00238 0.00000 -0.00929 -0.00928 1.96192 A9 2.00931 -0.00324 0.00000 -0.01324 -0.01323 1.99608 A10 2.15094 0.00160 0.00000 0.00647 0.00647 2.15741 A11 2.12291 0.00165 0.00000 0.00677 0.00677 2.12968 A12 1.92786 -0.00101 0.00000 -0.00434 -0.00435 1.92351 A13 2.21064 0.00107 0.00000 0.00562 0.00562 2.21626 A14 2.14468 -0.00005 0.00000 -0.00127 -0.00127 2.14341 A15 1.97745 -0.00167 0.00000 -0.00781 -0.00781 1.96964 A16 1.87540 0.00054 0.00000 0.00221 0.00222 1.87762 A17 1.90493 0.00023 0.00000 -0.00101 -0.00101 1.90392 A18 1.92341 0.00054 0.00000 0.00331 0.00331 1.92672 A19 1.87685 0.00072 0.00000 0.00381 0.00380 1.88064 A20 1.90503 -0.00034 0.00000 -0.00043 -0.00044 1.90459 A21 1.82617 0.00005 0.00000 0.00141 0.00140 1.82757 A22 1.94565 0.00028 0.00000 0.00938 0.00937 1.95502 A23 1.94158 0.00065 0.00000 0.00523 0.00521 1.94678 A24 1.93866 0.00058 0.00000 0.00146 0.00140 1.94006 A25 1.94179 -0.00161 0.00000 -0.01570 -0.01571 1.92608 A26 1.87138 0.00004 0.00000 -0.00175 -0.00181 1.86957 A27 2.09670 -0.00186 0.00000 -0.00668 -0.00668 2.09002 A28 2.12502 0.00315 0.00000 0.01310 0.01310 2.13812 A29 2.06004 -0.00128 0.00000 -0.00601 -0.00605 2.05399 A30 2.08645 -0.00126 0.00000 -0.00815 -0.00831 2.07814 A31 2.13706 -0.00026 0.00000 -0.00086 -0.00088 2.13617 A32 2.05723 0.00156 0.00000 0.01043 0.01041 2.06764 A33 2.06522 -0.00195 0.00000 -0.00638 -0.00646 2.05876 A34 2.08791 0.00012 0.00000 0.00175 0.00167 2.08959 A35 2.12863 0.00186 0.00000 0.00586 0.00574 2.13437 A36 2.03718 0.00469 0.00000 0.02147 0.02144 2.05862 A37 2.08838 -0.00259 0.00000 -0.01151 -0.01168 2.07670 A38 2.15529 -0.00204 0.00000 -0.00813 -0.00830 2.14699 A39 2.14444 -0.01259 0.00000 -0.04774 -0.04750 2.09693 A40 2.07028 -0.00334 0.00000 -0.01350 -0.01356 2.05672 A41 2.10592 -0.00523 0.00000 -0.02096 -0.02103 2.08489 A42 2.10567 0.00860 0.00000 0.03497 0.03505 2.14071 A43 2.24000 -0.00026 0.00000 -0.00116 -0.00117 2.23883 A44 2.04314 0.00017 0.00000 0.00084 0.00083 2.04397 A45 2.00005 0.00009 0.00000 0.00034 0.00033 2.00038 A46 1.95694 0.00240 0.00000 0.00946 0.00945 1.96639 A47 2.19389 -0.00042 0.00000 -0.00170 -0.00170 2.19219 A48 2.13142 -0.00199 0.00000 -0.00794 -0.00794 2.12348 A49 1.95083 0.00155 0.00000 0.00659 0.00656 1.95739 A50 2.09741 -0.00109 0.00000 -0.00524 -0.00522 2.09219 A51 2.23482 -0.00046 0.00000 -0.00138 -0.00136 2.23346 A52 1.99727 -0.00069 0.00000 -0.00279 -0.00281 1.99446 A53 2.09582 0.00168 0.00000 0.00672 0.00671 2.10253 A54 2.18998 -0.00098 0.00000 -0.00379 -0.00380 2.18617 A55 2.12461 -0.00192 0.00000 -0.00770 -0.00770 2.11691 A56 2.08679 0.00052 0.00000 0.00193 0.00193 2.08872 A57 2.07179 0.00140 0.00000 0.00576 0.00576 2.07755 A58 2.11030 -0.00085 0.00000 -0.00346 -0.00346 2.10683 A59 2.10506 0.00072 0.00000 0.00356 0.00356 2.10862 A60 2.06777 0.00013 0.00000 -0.00008 -0.00008 2.06769 A61 2.09387 -0.00085 0.00000 -0.00341 -0.00341 2.09046 A62 2.09918 -0.00021 0.00000 -0.00218 -0.00218 2.09700 A63 2.09013 0.00106 0.00000 0.00559 0.00559 2.09572 A64 2.08640 0.00188 0.00000 0.00775 0.00775 2.09416 A65 2.09661 -0.00072 0.00000 -0.00301 -0.00301 2.09360 A66 2.10017 -0.00116 0.00000 -0.00475 -0.00475 2.09542 A67 2.09609 -0.00124 0.00000 -0.00528 -0.00528 2.09081 A68 2.08920 0.00110 0.00000 0.00560 0.00560 2.09480 A69 2.09790 0.00014 0.00000 -0.00033 -0.00033 2.09757 A70 2.10791 -0.00035 0.00000 -0.00136 -0.00136 2.10655 A71 2.07803 0.00101 0.00000 0.00578 0.00578 2.08382 A72 2.09724 -0.00066 0.00000 -0.00443 -0.00443 2.09281 A73 3.13997 0.00014 0.00000 0.00706 0.00706 3.14703 A74 3.14122 0.00002 0.00000 0.00091 0.00091 3.14213 D1 -0.00665 -0.00017 0.00000 -0.01084 -0.01085 -0.01750 D2 3.08902 -0.00031 0.00000 -0.01552 -0.01556 3.07347 D3 -0.00192 0.00022 0.00000 0.01309 0.01305 0.01113 D4 3.12453 0.00025 0.00000 0.01150 0.01145 3.13598 D5 -2.82711 -0.00099 0.00000 -0.01826 -0.01826 -2.84538 D6 -0.73024 -0.00011 0.00000 -0.01068 -0.01069 -0.74094 D7 1.35762 0.00056 0.00000 -0.00308 -0.00306 1.35456 D8 0.00358 -0.00012 0.00000 -0.00408 -0.00406 -0.00048 D9 3.13782 -0.00008 0.00000 -0.00284 -0.00284 3.13498 D10 -0.00431 0.00006 0.00000 0.00246 0.00247 -0.00184 D11 3.13431 0.00023 0.00000 0.00867 0.00869 -3.14018 D12 -0.00145 -0.00007 0.00000 -0.00205 -0.00206 -0.00351 D13 -3.12404 -0.00013 0.00000 -0.00652 -0.00655 -3.13059 D14 -0.00134 0.00011 0.00000 0.00385 0.00383 0.00249 D15 -3.13572 0.00008 0.00000 0.00263 0.00264 -3.13308 D16 0.00384 -0.00000 0.00000 -0.00034 -0.00034 0.00349 D17 -3.13492 -0.00017 0.00000 -0.00630 -0.00628 -3.14119 D18 3.12419 0.00011 0.00000 0.00482 0.00480 3.12899 D19 -0.01456 -0.00006 0.00000 -0.00114 -0.00114 -0.01570 D20 1.77699 -0.00001 0.00000 -0.00160 -0.00160 1.77539 D21 -0.35188 -0.00000 0.00000 -0.00235 -0.00235 -0.35423 D22 -2.41554 -0.00003 0.00000 -0.00253 -0.00253 -2.41806 D23 -1.34123 -0.00012 0.00000 -0.00718 -0.00718 -1.34841 D24 2.81308 -0.00011 0.00000 -0.00792 -0.00793 2.80515 D25 0.74942 -0.00013 0.00000 -0.00811 -0.00810 0.74132 D26 0.01379 0.00008 0.00000 0.00545 0.00542 0.01921 D27 -3.08378 0.00017 0.00000 0.00977 0.00975 -3.07403 D28 -0.01566 0.00013 0.00000 0.00491 0.00487 -0.01079 D29 3.14153 -0.00002 0.00000 -0.00413 -0.00420 3.13734 D30 1.13690 0.00023 0.00000 0.01356 0.01355 1.15045 D31 -0.96463 -0.00045 0.00000 0.00073 0.00073 -0.96390 D32 -3.04798 0.00018 0.00000 0.01235 0.01235 -3.03563 D33 -3.04444 0.00017 0.00000 0.01346 0.01344 -3.03099 D34 1.13722 -0.00050 0.00000 0.00063 0.00063 1.13785 D35 -0.94613 0.00012 0.00000 0.01225 0.01225 -0.93389 D36 -0.96972 0.00048 0.00000 0.01707 0.01707 -0.95265 D37 -3.07125 -0.00019 0.00000 0.00424 0.00426 -3.06700 D38 1.12858 0.00044 0.00000 0.01587 0.01587 1.14446 D39 -0.07917 0.00060 0.00000 0.08015 0.08016 0.00098 D40 3.12088 0.00047 0.00000 0.07208 0.07205 -3.09025 D41 1.95008 0.00120 0.00000 0.08867 0.08870 2.03878 D42 -1.13305 0.00107 0.00000 0.08060 0.08060 -1.05245 D43 -2.20813 -0.00040 0.00000 0.06911 0.06912 -2.13901 D44 0.99193 -0.00053 0.00000 0.06104 0.06101 1.05294 D45 0.13922 -0.00051 0.00000 -0.01296 -0.01297 0.12626 D46 -2.99998 -0.00066 0.00000 -0.02129 -0.02130 -3.02128 D47 -1.88944 0.00003 0.00000 -0.00816 -0.00813 -1.89757 D48 1.25453 -0.00012 0.00000 -0.01649 -0.01646 1.23808 D49 2.27072 0.00027 0.00000 0.00066 0.00064 2.27136 D50 -0.86848 0.00012 0.00000 -0.00767 -0.00769 -0.87617 D51 -3.11096 -0.00023 0.00000 -0.01126 -0.01123 -3.12220 D52 -0.04621 0.00036 0.00000 0.01146 0.01145 -0.03476 D53 -0.02569 0.00004 0.00000 -0.00285 -0.00288 -0.02857 D54 3.03907 0.00062 0.00000 0.01987 0.01981 3.05887 D55 0.06885 -0.00010 0.00000 -0.00309 -0.00310 0.06575 D56 -3.12760 0.00019 0.00000 0.00673 0.00672 -3.12088 D57 -3.01546 -0.00020 0.00000 -0.01096 -0.01101 -3.02647 D58 0.07127 0.00009 0.00000 -0.00114 -0.00118 0.07009 D59 -3.13631 -0.00042 0.00000 -0.01769 -0.01761 3.12927 D60 -0.05230 0.00027 0.00000 0.00706 0.00708 -0.04522 D61 0.07863 -0.00091 0.00000 -0.03893 -0.03894 0.03969 D62 -3.12055 -0.00022 0.00000 -0.01418 -0.01425 -3.13480 D63 -3.11707 0.00064 0.00000 0.02108 0.02113 -3.09594 D64 0.09539 -0.00015 0.00000 -0.00630 -0.00626 0.08912 D65 0.08283 0.00000 0.00000 -0.00373 -0.00372 0.07911 D66 -2.98789 -0.00079 0.00000 -0.03111 -0.03112 -3.01901 D67 -0.03648 -0.00006 0.00000 -0.00130 -0.00131 -0.03779 D68 3.03126 0.00076 0.00000 0.02715 0.02719 3.05845 D69 3.04528 0.00045 0.00000 0.01417 0.01412 3.05940 D70 -0.04033 0.00008 0.00000 0.00387 0.00387 -0.03646 D71 0.05450 -0.00013 0.00000 -0.00463 -0.00463 0.04987 D72 -3.13732 -0.00017 0.00000 -0.00930 -0.00929 3.13657 D73 -3.08943 0.00002 0.00000 0.00353 0.00353 -3.08590 D74 0.00194 -0.00002 0.00000 -0.00114 -0.00113 0.00080 D75 0.01030 -0.00022 0.00000 -0.01324 -0.01326 -0.00296 D76 3.13531 -0.00003 0.00000 -0.00353 -0.00358 3.13173 D77 -3.11467 -0.00024 0.00000 -0.01146 -0.01147 -3.12614 D78 0.01034 -0.00005 0.00000 -0.00175 -0.00179 0.00856 D79 -3.00738 0.00005 0.00000 0.00248 0.00249 -3.00490 D80 0.13347 0.00004 0.00000 0.00198 0.00199 0.13545 D81 0.15165 -0.00012 0.00000 -0.00765 -0.00766 0.14399 D82 -2.99069 -0.00013 0.00000 -0.00815 -0.00816 -2.99885 D83 -3.13750 -0.00007 0.00000 -0.00300 -0.00300 -3.14049 D84 0.01625 -0.00013 0.00000 -0.00537 -0.00537 0.01088 D85 0.00484 -0.00006 0.00000 -0.00250 -0.00250 0.00234 D86 -3.12460 -0.00012 0.00000 -0.00487 -0.00487 -3.12948 D87 3.13639 0.00008 0.00000 0.00335 0.00336 3.13975 D88 -0.00378 0.00009 0.00000 0.00393 0.00394 0.00016 D89 -0.00592 0.00007 0.00000 0.00286 0.00286 -0.00306 D90 3.13709 0.00008 0.00000 0.00344 0.00344 3.14054 D91 -0.00059 0.00001 0.00000 0.00032 0.00031 -0.00028 D92 -3.13873 -0.00001 0.00000 -0.00036 -0.00035 -3.13909 D93 3.12910 0.00007 0.00000 0.00266 0.00266 3.13176 D94 -0.00904 0.00005 0.00000 0.00199 0.00199 -0.00705 D95 -0.00265 0.00004 0.00000 0.00155 0.00155 -0.00110 D96 3.14077 0.00001 0.00000 0.00027 0.00027 3.14104 D97 3.13550 0.00005 0.00000 0.00220 0.00220 3.13771 D98 -0.00426 0.00002 0.00000 0.00092 0.00092 -0.00334 D99 0.00157 -0.00003 0.00000 -0.00118 -0.00118 0.00039 D100 -3.14000 -0.00005 0.00000 -0.00195 -0.00195 3.14124 D101 3.14133 0.00000 0.00000 0.00010 0.00010 3.14144 D102 -0.00024 -0.00002 0.00000 -0.00067 -0.00067 -0.00090 D103 0.00276 -0.00003 0.00000 -0.00106 -0.00105 0.00171 D104 -3.14027 -0.00004 0.00000 -0.00163 -0.00163 3.14129 D105 -3.13885 -0.00001 0.00000 -0.00028 -0.00028 -3.13914 D106 0.00130 -0.00002 0.00000 -0.00086 -0.00086 0.00044 Item Value Threshold Converged? Maximum Force 0.012590 0.000450 NO RMS Force 0.001943 0.000300 NO Maximum Displacement 0.218898 0.001800 NO RMS Displacement 0.045932 0.001200 NO Predicted change in Energy=-1.607105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.092045 5.335732 7.710895 2 9 0 -0.394006 7.451138 1.409619 3 9 0 2.997100 10.185214 4.701625 4 8 0 2.637861 5.921829 5.023771 5 1 0 1.697598 5.733457 4.908308 6 7 0 5.282690 6.063648 1.684503 7 7 0 4.981236 8.120502 2.560435 8 7 0 4.760286 7.163902 3.507437 9 7 0 1.834014 7.725477 8.746827 10 7 0 0.007476 9.133958 16.004172 11 6 0 5.291985 7.413794 1.489845 12 6 0 4.944610 5.944114 2.957001 13 6 0 4.372482 7.518136 4.857971 14 6 0 2.847038 7.325958 5.120265 15 6 0 1.984484 8.125088 4.071292 16 6 0 1.142252 7.433495 3.194273 17 6 0 0.407696 8.148512 2.262109 18 6 0 0.436971 9.544057 2.200040 19 6 0 1.303842 10.211863 3.043869 20 6 0 2.065719 9.514820 3.934017 21 6 0 2.486078 7.839052 6.463463 22 6 0 2.132408 7.119475 7.586914 23 6 0 1.698240 5.503217 9.348347 24 6 0 1.598229 6.850972 9.734143 25 6 0 1.258462 7.325894 11.088411 26 6 0 1.167621 6.437480 12.170874 27 6 0 0.846074 6.896799 13.438793 28 6 0 0.608714 8.264087 13.645065 29 6 0 0.698513 9.161660 12.569837 30 6 0 1.021345 8.692731 11.306721 31 6 0 0.276314 8.741655 14.950315 32 1 0 5.536552 7.880064 0.547215 33 1 0 4.825611 5.028170 3.513205 34 1 0 1.078428 6.353998 3.182724 35 1 0 -0.245493 10.055735 1.526489 36 1 0 2.500864 8.913234 6.601903 37 1 0 1.541177 4.625201 9.956014 38 1 0 1.355591 5.379818 12.037474 39 1 0 0.780748 6.203808 14.267691 40 1 0 0.515140 10.216874 12.728275 41 1 0 1.090767 9.382699 10.476802 42 1 0 4.656876 8.553922 5.019987 43 1 0 4.913359 6.884762 5.562065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.096581 0.000000 3 F 5.778608 5.460044 0.000000 4 O 2.803937 4.959142 4.290605 0.000000 5 H 2.858018 4.423354 4.642151 0.965872 0.000000 6 N 6.857658 5.850262 5.595914 4.262152 4.832683 7 N 6.529135 5.537658 3.575545 4.048901 4.689645 8 N 5.303845 5.572259 3.696381 2.889067 3.659053 9 N 2.617368 7.672936 4.875114 4.214317 4.326775 10 N 9.356837 14.696736 11.738423 11.739077 11.727665 11 C 7.297905 5.686679 4.823152 4.664651 5.237274 12 C 5.577344 5.759022 4.982313 3.097278 3.794083 13 C 4.254698 5.883454 3.004900 2.363176 3.215994 14 C 3.352965 4.928381 2.893636 1.422900 1.975398 15 C 4.586806 3.632620 2.380511 2.487663 2.550059 16 C 5.069772 2.354865 3.644795 2.805181 2.477187 17 C 6.359090 1.362277 4.099318 4.190290 3.807717 18 C 7.128730 2.386545 3.636382 5.092927 4.841960 19 C 6.795517 3.629748 2.369808 4.909584 4.866960 20 C 5.632963 4.084313 1.380624 3.797959 3.922176 21 C 2.824529 5.829811 2.978203 2.402394 2.733814 22 C 1.788502 6.682196 4.297831 2.873942 3.047136 23 C 1.692449 8.437730 6.723106 4.445231 4.446004 24 C 2.575528 8.580612 6.196794 4.912408 4.954533 25 C 4.007895 9.819641 7.210382 6.376049 6.397059 26 C 4.686131 10.921117 8.554659 7.314957 7.315832 27 C 6.066151 12.105623 9.580120 8.658734 8.651452 28 C 6.781586 12.303352 9.454112 9.161349 9.160823 29 C 6.339478 11.343278 8.260746 8.438051 8.452797 30 C 5.034462 10.074592 7.053965 7.054537 7.081971 31 C 8.204048 13.618562 10.701505 10.586058 10.578810 32 H 8.346050 6.008264 5.387175 5.681254 6.193918 33 H 5.018722 6.127009 5.599187 2.804761 3.496885 34 H 4.750644 2.552583 4.546051 2.451133 1.935480 35 H 8.123385 2.611444 4.540117 6.134647 5.821889 36 H 3.767694 6.121912 2.339923 3.384934 3.691136 37 H 2.418444 9.207156 7.787302 5.216415 5.170303 38 H 4.389031 10.968261 8.921943 7.150526 7.146120 39 H 6.742747 12.971735 10.595916 9.432839 9.415938 40 H 7.175395 11.687079 8.401681 9.072638 9.091267 41 H 5.003074 9.388785 6.134396 6.641286 6.685308 42 H 4.916919 6.305735 2.348898 3.317281 4.089599 43 H 3.869984 6.762523 3.912210 2.528813 3.477646 6 7 8 9 10 6 N 0.000000 7 N 2.255833 0.000000 8 N 2.192385 1.364080 0.000000 9 N 8.033147 6.952158 6.027407 0.000000 10 N 15.566233 14.370089 13.514389 7.615059 0.000000 11 C 1.364139 1.319911 2.101387 8.044781 15.541901 12 C 1.322057 2.212527 1.350867 6.809637 14.310104 13 C 3.607619 2.451958 1.449074 4.648657 12.078988 14 C 4.396622 3.426198 2.507587 3.786526 11.392603 15 C 4.563382 3.356074 2.991135 4.694993 12.137545 16 C 4.615096 3.951142 3.641555 5.603092 12.972001 17 C 5.333466 4.583345 4.633070 6.653187 13.783162 18 C 5.988324 4.775640 5.105436 6.936814 13.816900 19 C 5.906505 4.258019 4.631627 6.243951 13.069503 20 C 5.226835 3.511565 3.601316 5.139900 12.250309 21 C 5.814770 4.640975 3.790242 2.377360 9.942102 22 C 6.773293 5.863734 4.852819 1.342265 8.911998 23 C 8.479202 7.981478 6.800752 2.306231 7.767945 24 C 8.887735 8.032343 6.990593 1.339831 6.859722 25 C 10.306364 9.338995 8.352255 2.444165 5.385051 26 C 11.271092 10.475532 9.406916 3.718483 4.828157 27 C 12.591307 11.701952 10.678213 4.865930 3.505610 28 C 13.028546 11.916735 11.009879 5.077814 2.585257 29 C 12.210768 10.936812 10.129962 4.238796 3.503278 30 C 10.847038 9.617989 8.783270 2.854658 4.825832 31 C 14.429736 13.267677 12.390915 6.476289 1.156196 32 H 2.158064 2.102199 3.142991 8.998128 16.463914 33 H 2.150647 3.239523 2.136739 6.604235 14.003435 34 H 4.472671 4.328936 3.783843 5.780234 13.163003 35 H 6.820743 5.668586 6.111030 7.866875 14.509203 36 H 6.327678 4.807716 4.211991 2.540896 9.729767 37 H 9.191623 8.873879 7.641454 3.340598 7.698139 38 H 11.093859 10.510514 9.356090 4.069319 5.625449 39 H 13.365019 12.584819 11.512670 5.822782 3.492721 40 H 12.725711 11.301582 10.600272 4.878362 3.487396 41 H 10.290425 8.910542 8.182938 2.508309 5.638015 42 H 4.209342 2.518424 2.056856 4.748074 11.941762 43 H 3.980718 3.246759 2.079145 4.509088 11.754326 11 12 13 14 15 11 C 0.000000 12 C 2.105511 0.000000 13 C 3.492942 2.533489 0.000000 14 C 4.377834 3.314968 1.559715 0.000000 15 C 4.255510 3.841958 2.586462 1.575739 0.000000 16 C 4.486172 4.090536 3.634479 2.574356 1.398863 17 C 4.999248 5.091742 4.780732 3.846563 2.399990 18 C 5.349164 5.818195 5.163061 4.388178 2.812447 19 C 5.113655 5.610386 4.468074 3.875736 2.423531 20 C 4.560381 4.689618 3.187725 2.609361 1.398856 21 C 5.726328 4.682996 2.497821 1.482477 2.460872 22 C 6.873413 5.543109 3.553026 2.576371 3.659609 23 C 8.849935 7.182104 5.601334 4.745397 5.899445 24 C 9.051467 7.612510 5.649659 4.803437 5.817254 25 C 10.411988 9.034203 6.967959 6.175948 7.099702 26 C 11.491212 9.970181 8.057140 7.302117 8.313755 27 C 12.759732 11.294847 9.297963 8.566559 9.516026 28 C 13.053941 11.765074 9.588295 8.863542 9.673117 29 C 12.121107 10.990385 8.698971 7.967564 8.657567 30 C 10.781703 9.626253 7.361805 6.593441 7.321291 31 C 14.425825 13.170377 10.960429 10.258787 11.029558 32 H 1.079709 3.147279 4.479806 5.334164 5.009625 33 H 3.162703 1.078182 2.865947 3.431795 4.239618 34 H 4.662946 3.894396 3.874592 2.797633 2.178818 35 H 6.135541 6.774140 6.234090 5.470893 3.895667 36 H 6.014301 5.298385 2.913855 2.198757 2.700336 37 H 9.670617 7.893610 6.509639 5.690679 6.861172 38 H 11.440486 9.780310 8.075846 7.338913 8.449382 39 H 13.604730 12.055576 10.157305 9.444796 10.445423 40 H 12.529079 11.547922 9.170821 8.466225 9.026511 41 H 10.113961 9.122685 6.768864 6.000597 6.588693 42 H 3.763663 3.339132 1.086270 2.189398 2.868030 43 H 4.123858 2.769866 1.090623 2.158593 3.512709 16 17 18 19 20 16 C 0.000000 17 C 1.385551 0.000000 18 C 2.437292 1.397231 0.000000 19 C 2.787124 2.381521 1.381839 0.000000 20 C 2.394144 2.722336 2.379149 1.363338 0.000000 21 C 3.557801 4.697532 5.028186 4.326839 3.063167 22 C 4.513792 5.690966 6.145854 5.557756 4.368728 23 C 6.473617 7.673190 8.307676 7.878664 6.748553 24 C 6.581577 7.676735 8.084797 7.492798 6.399695 25 C 7.895726 8.905285 9.197730 8.546668 7.525185 26 C 9.031725 10.084083 10.469107 9.877588 8.838689 27 C 10.262843 11.255097 11.553567 10.920332 9.933898 28 C 10.497314 11.385317 11.517657 10.801036 9.899073 29 C 9.543829 10.361481 10.380141 9.602782 8.750506 30 C 8.210488 9.081726 9.165037 8.406087 7.491550 31 C 11.860256 12.702742 12.776509 12.040797 11.187430 32 H 5.149389 5.414618 5.613059 5.439339 5.117571 33 H 4.410718 5.551554 6.432558 6.284410 5.284327 34 H 1.081444 2.125487 3.399060 3.866939 3.395582 35 H 3.403451 2.145994 1.086850 2.174226 3.380900 36 H 3.955679 4.878520 4.902448 3.972267 2.769273 37 H 7.332585 8.537837 9.250381 8.890718 7.774829 38 H 9.081041 10.204015 10.721933 10.209616 9.125159 39 H 11.147350 12.167787 12.526119 11.929473 10.926975 40 H 9.951767 10.669128 10.550002 9.716470 8.957463 41 H 7.539050 8.334925 8.304112 7.482072 6.616345 42 H 4.115965 5.081907 5.171080 4.230443 2.969301 43 H 4.486513 5.726061 6.197832 5.517203 4.204379 21 22 23 24 25 21 C 0.000000 22 C 1.380224 0.000000 23 C 3.794650 2.429698 0.000000 24 C 3.530146 2.228908 1.405448 0.000000 25 C 4.812537 3.614812 2.558003 1.474799 0.000000 26 C 6.023062 4.733774 3.020110 2.508796 1.403303 27 C 7.227219 5.995725 4.404544 3.780512 2.424558 28 C 7.435090 6.350824 5.222188 4.274499 2.799796 29 C 6.498653 5.572800 4.976109 3.766952 2.424501 30 C 5.131410 4.188862 3.803474 2.489553 1.404324 31 C 8.816145 7.765065 6.625059 5.703560 4.228865 32 H 6.656505 7.856466 9.891509 10.048336 11.389730 33 H 4.698776 5.312439 6.637394 7.241455 8.682616 34 H 3.866537 4.592790 6.254830 6.590771 7.967237 35 H 6.062085 7.141764 9.256618 9.001967 10.057050 36 H 1.083167 2.079322 4.451446 3.857279 4.918532 37 H 4.839379 3.490500 1.079278 2.237530 2.942107 38 H 6.196405 4.841211 2.713676 2.743811 2.167341 39 H 8.154027 6.877369 5.052976 4.651898 3.405160 40 H 6.984734 6.216352 5.919646 4.633272 3.405797 41 H 4.520689 3.815580 4.085684 2.686764 2.152355 42 H 2.703150 3.875525 6.065890 5.871850 7.062792 43 H 2.759507 3.448013 5.155734 5.328927 6.640284 26 27 28 29 30 26 C 0.000000 27 C 1.386356 0.000000 28 C 2.412904 1.402984 0.000000 29 C 2.792918 2.430320 1.403501 0.000000 30 C 2.419569 2.793174 2.412851 1.385488 0.000000 31 C 3.718729 2.452105 1.429070 2.453841 3.719306 32 H 12.501122 13.753551 13.999454 13.022770 11.696773 33 H 9.503803 10.855680 11.441501 10.776886 9.414900 34 H 8.988980 10.273050 10.645639 9.805365 8.454127 35 H 11.331001 12.372283 12.280047 11.119625 9.955682 36 H 6.238616 7.317609 7.321731 6.239104 4.936893 37 H 2.886088 4.215812 5.264985 5.302982 4.317341 38 H 1.082487 2.127095 3.385437 3.875241 3.408975 39 H 2.144974 1.082394 2.159169 3.411505 3.875560 40 H 3.875597 3.411342 2.159314 1.082684 2.144778 41 H 3.398544 3.874657 3.394342 2.140915 1.081500 42 H 8.233432 9.388533 9.532239 8.546240 7.263565 43 H 7.609663 8.864863 9.261068 8.488702 7.170607 31 32 33 34 35 31 C 0.000000 32 H 15.357791 0.000000 33 H 12.856655 4.175623 0.000000 34 H 12.034139 5.399042 3.988536 0.000000 35 H 13.498081 6.254964 7.412122 4.265998 0.000000 36 H 8.641415 6.851429 5.480714 4.501532 5.882824 37 H 6.594552 10.727658 7.242905 7.005735 10.185272 38 H 4.577274 12.480292 9.210203 8.912487 11.615010 39 H 2.676023 14.617762 11.549979 11.089980 13.350234 40 H 2.677830 13.381087 11.420172 10.312936 11.228737 41 H 4.592014 10.982696 9.022343 7.897895 9.074507 42 H 10.855228 4.607994 3.837941 4.584810 6.204288 43 H 10.634354 5.150506 2.766309 4.544191 7.276998 36 37 38 39 40 36 H 0.000000 37 H 5.527955 0.000000 38 H 6.583472 2.221793 0.000000 39 H 8.310481 4.654118 2.446073 0.000000 40 H 6.570770 6.324950 4.957891 4.306397 0.000000 41 H 4.150134 4.807065 4.304519 4.957046 2.469074 42 H 2.698138 7.036106 8.379650 10.298904 8.907137 43 H 3.319050 5.981975 7.540125 9.660750 9.044439 41 42 43 41 H 0.000000 42 H 6.571212 0.000000 43 H 6.708691 1.773620 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3085348 0.0577942 0.0547216 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.7406331820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.60D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-49845.chk" B after Tr= -0.039990 0.009051 -0.004880 Rot= 0.999999 -0.000039 -0.000322 0.001084 Ang= -0.13 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 38020800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2769 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3354 1786. Error on total polarization charges = 0.02564 SCF Done: E(RB3LYP) = -1755.13390664 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0034 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 -0.000257393 0.001988073 0.004819677 2 9 -0.002349125 -0.001771910 -0.002126743 3 9 0.003068989 0.002275702 0.004271423 4 8 0.000417202 0.002119436 0.000185448 5 1 0.000268498 -0.000152625 0.000031211 6 7 0.000777237 -0.001419662 -0.001673929 7 7 0.000099788 0.001802040 0.001245396 8 7 0.000407970 -0.000027261 -0.003308388 9 7 -0.000983664 -0.002296157 0.004187228 10 7 -0.000024386 -0.000167576 0.000144898 11 6 -0.000996177 -0.001927160 0.002684535 12 6 -0.000098486 0.001270088 0.000480763 13 6 0.001030841 0.000739823 0.002039588 14 6 -0.001579677 -0.002269367 -0.003689725 15 6 0.003876309 0.000433557 0.003856888 16 6 -0.000853427 -0.000734771 -0.000929015 17 6 0.002131498 0.004538580 0.001889474 18 6 -0.001431798 -0.008212013 -0.000493882 19 6 0.002655350 0.011684942 0.001358980 20 6 -0.007040615 -0.009075622 -0.005003977 21 6 -0.000400399 -0.000013147 0.001620179 22 6 0.000610673 -0.000694880 -0.004876003 23 6 0.000444732 -0.004450732 -0.005488906 24 6 0.000541758 0.006968805 0.000243601 25 6 -0.000219525 -0.000352133 0.000449230 26 6 0.000203724 -0.000407024 -0.000697566 27 6 -0.000188233 0.000538210 0.000764913 28 6 0.000183286 -0.000984916 -0.000438691 29 6 -0.000145576 0.000433808 0.000317525 30 6 0.000283644 -0.000557661 -0.000584913 31 6 -0.000020813 0.000523047 0.000048215 32 1 -0.000109639 -0.000097606 0.000236084 33 1 0.000060458 -0.000045085 -0.000265300 34 1 -0.000544221 0.000251584 -0.000139230 35 1 -0.000010668 -0.000042390 -0.000403521 36 1 0.000442746 0.000638074 -0.000461626 37 1 -0.000001488 0.000040272 0.000263200 38 1 -0.000125379 0.000167068 0.000083715 39 1 0.000000395 0.000073730 -0.000053296 40 1 0.000012618 -0.000129126 0.000009935 41 1 -0.000059367 0.000090928 -0.000006196 42 1 -0.000029905 -0.000514677 -0.000165384 43 1 -0.000047756 -0.000234265 -0.000425816 ------------------------------------------------------------------- Cartesian Forces: Max 0.011684942 RMS 0.002379291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006728099 RMS 0.001158980 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.88D-03 DEPred=-1.61D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0454D-01 6.9512D-01 Trust test= 1.17D+00 RLast= 2.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00338 0.01004 0.01076 0.01089 Eigenvalues --- 0.01302 0.01366 0.01467 0.01506 0.01608 Eigenvalues --- 0.01690 0.01695 0.01756 0.01774 0.01899 Eigenvalues --- 0.01964 0.02025 0.02055 0.02060 0.02115 Eigenvalues --- 0.02121 0.02156 0.02157 0.02163 0.02172 Eigenvalues --- 0.02184 0.02189 0.02192 0.02218 0.02247 Eigenvalues --- 0.02284 0.02286 0.02377 0.02417 0.02459 Eigenvalues --- 0.02487 0.02526 0.04216 0.05390 0.05508 Eigenvalues --- 0.06792 0.07406 0.09468 0.12092 0.12883 Eigenvalues --- 0.15986 0.15990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16065 Eigenvalues --- 0.16160 0.17180 0.18305 0.22001 0.22037 Eigenvalues --- 0.22072 0.22969 0.23489 0.23508 0.23704 Eigenvalues --- 0.23828 0.24068 0.24357 0.24971 0.24976 Eigenvalues --- 0.24987 0.24989 0.24997 0.24999 0.25000 Eigenvalues --- 0.25000 0.25538 0.26490 0.26973 0.29712 Eigenvalues --- 0.33350 0.34375 0.34591 0.35089 0.35164 Eigenvalues --- 0.35227 0.35508 0.35539 0.35555 0.35654 Eigenvalues --- 0.35718 0.35724 0.36016 0.36039 0.36129 Eigenvalues --- 0.38636 0.40991 0.41433 0.41457 0.42183 Eigenvalues --- 0.42447 0.42631 0.43922 0.45154 0.45202 Eigenvalues --- 0.46015 0.46399 0.46580 0.46890 0.47417 Eigenvalues --- 0.47965 0.48778 0.50056 0.50592 0.52000 Eigenvalues --- 0.52737 0.53371 0.54016 0.54197 0.55156 Eigenvalues --- 0.59117 0.62513 1.30740 RFO step: Lambda=-3.40661891D-03 EMin= 2.29999712D-03 Quartic linear search produced a step of 0.30060. Iteration 1 RMS(Cart)= 0.09990105 RMS(Int)= 0.00552934 Iteration 2 RMS(Cart)= 0.00986364 RMS(Int)= 0.00017564 Iteration 3 RMS(Cart)= 0.00009002 RMS(Int)= 0.00016793 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37978 -0.00107 -0.00236 -0.01265 -0.01503 3.36475 R2 3.19826 -0.00381 -0.00727 -0.03754 -0.04482 3.15345 R3 2.57433 0.00362 0.00388 0.02129 0.02517 2.59950 R4 2.60900 0.00555 0.00440 0.02879 0.03319 2.64219 R5 1.82523 -0.00024 -0.00010 -0.00090 -0.00099 1.82424 R6 2.68889 -0.00206 -0.00105 -0.01001 -0.01107 2.67782 R7 2.57785 -0.00024 0.00025 0.00022 0.00047 2.57832 R8 2.49833 -0.00050 0.00253 0.00682 0.00935 2.50768 R9 2.57774 -0.00170 0.00083 -0.00196 -0.00113 2.57661 R10 2.49427 0.00034 0.00017 0.00128 0.00145 2.49571 R11 2.55277 -0.00013 -0.00211 -0.00691 -0.00902 2.54375 R12 2.73835 0.00070 0.00141 0.00685 0.00826 2.74662 R13 2.53651 0.00286 0.00097 0.01007 0.01104 2.54756 R14 2.53191 -0.00268 -0.00304 -0.01595 -0.01897 2.51294 R15 2.18489 0.00008 0.00034 0.00116 0.00151 2.18640 R16 2.04035 -0.00027 -0.00008 -0.00128 -0.00136 2.03899 R17 2.03747 -0.00010 -0.00041 -0.00165 -0.00206 2.03541 R18 2.94743 0.00088 0.00102 0.00760 0.00862 2.95605 R19 2.05275 -0.00052 -0.00017 -0.00256 -0.00273 2.05002 R20 2.06098 -0.00016 -0.00078 -0.00304 -0.00381 2.05717 R21 2.97772 -0.00158 -0.00001 -0.00846 -0.00847 2.96924 R22 2.80147 0.00073 0.00024 0.00367 0.00391 2.80539 R23 2.64347 0.00094 -0.00106 -0.00079 -0.00204 2.64143 R24 2.64345 -0.00124 0.00125 0.00033 0.00177 2.64522 R25 2.61831 -0.00026 -0.00083 -0.00376 -0.00495 2.61336 R26 2.04363 -0.00022 -0.00046 -0.00224 -0.00269 2.04094 R27 2.64038 -0.00225 0.00035 -0.00572 -0.00554 2.63484 R28 2.61130 0.00519 0.00510 0.03030 0.03558 2.64687 R29 2.05385 0.00024 -0.00010 0.00060 0.00049 2.05434 R30 2.57633 0.00273 0.00182 0.01314 0.01531 2.59165 R31 2.60825 -0.00114 -0.00275 -0.01179 -0.01455 2.59370 R32 2.04689 0.00058 0.00011 0.00258 0.00270 2.04959 R33 2.65591 0.00383 0.00432 0.02468 0.02901 2.68492 R34 2.03954 0.00012 -0.00025 -0.00034 -0.00059 2.03895 R35 2.78697 -0.00019 -0.00039 -0.00195 -0.00235 2.78462 R36 2.65186 -0.00001 0.00020 0.00061 0.00081 2.65267 R37 2.65379 -0.00040 0.00061 0.00069 0.00130 2.65509 R38 2.61983 0.00057 -0.00033 0.00063 0.00031 2.62014 R39 2.04560 -0.00020 -0.00091 -0.00356 -0.00447 2.04113 R40 2.65126 -0.00048 0.00032 -0.00047 -0.00015 2.65111 R41 2.04543 -0.00009 -0.00075 -0.00266 -0.00342 2.04201 R42 2.65223 0.00005 0.00046 0.00157 0.00203 2.65426 R43 2.70055 0.00031 -0.00059 -0.00081 -0.00140 2.69915 R44 2.61819 0.00030 -0.00076 -0.00153 -0.00230 2.61590 R45 2.04598 -0.00013 -0.00064 -0.00247 -0.00311 2.04287 R46 2.04374 0.00006 -0.00062 -0.00169 -0.00231 2.04143 A1 1.54442 0.00136 -0.00120 0.00325 0.00195 1.54636 A2 1.92162 0.00037 0.00137 0.00729 0.00866 1.93028 A3 1.80141 -0.00209 0.00271 -0.00334 -0.00064 1.80078 A4 1.79852 -0.00204 0.00299 -0.00269 0.00031 1.79883 A5 1.90524 0.00113 -0.00042 0.00441 0.00398 1.90923 A6 2.11642 -0.00006 0.00191 0.00582 0.00769 2.12411 A7 2.26141 -0.00107 -0.00147 -0.01007 -0.01157 2.24985 A8 1.96192 0.00086 -0.00279 -0.00291 -0.00570 1.95623 A9 1.99608 0.00237 -0.00398 0.00212 -0.00187 1.99421 A10 2.15741 -0.00116 0.00195 -0.00101 0.00093 2.15834 A11 2.12968 -0.00121 0.00203 -0.00114 0.00089 2.13056 A12 1.92351 0.00063 -0.00131 -0.00047 -0.00178 1.92173 A13 2.21626 -0.00057 0.00169 0.00118 0.00286 2.21912 A14 2.14341 -0.00006 -0.00038 -0.00073 -0.00113 2.14229 A15 1.96964 -0.00018 -0.00235 -0.00891 -0.01128 1.95836 A16 1.87762 0.00017 0.00067 0.00639 0.00710 1.88473 A17 1.90392 -0.00036 -0.00030 -0.00949 -0.00983 1.89409 A18 1.92672 0.00022 0.00100 0.00853 0.00953 1.93625 A19 1.88064 0.00007 0.00114 0.00135 0.00238 1.88302 A20 1.90459 0.00007 -0.00013 0.00215 0.00200 1.90659 A21 1.82757 -0.00119 0.00042 -0.00344 -0.00314 1.82443 A22 1.95502 0.00045 0.00282 0.01779 0.02056 1.97558 A23 1.94678 0.00132 0.00157 0.01524 0.01682 1.96361 A24 1.94006 0.00190 0.00042 0.01543 0.01537 1.95543 A25 1.92608 -0.00048 -0.00472 -0.02335 -0.02803 1.89805 A26 1.86957 -0.00189 -0.00054 -0.02111 -0.02169 1.84788 A27 2.09002 0.00189 -0.00201 0.00484 0.00248 2.09251 A28 2.13812 -0.00088 0.00394 0.00804 0.01162 2.14974 A29 2.05399 -0.00099 -0.00182 -0.01088 -0.01306 2.04093 A30 2.07814 -0.00067 -0.00250 -0.01367 -0.01681 2.06133 A31 2.13617 0.00083 -0.00027 0.00616 0.00606 2.14224 A32 2.06764 -0.00016 0.00313 0.00826 0.01158 2.07922 A33 2.05876 -0.00045 -0.00194 -0.00798 -0.00975 2.04901 A34 2.08959 -0.00066 0.00050 -0.00161 -0.00094 2.08865 A35 2.13437 0.00110 0.00173 0.00997 0.01109 2.14546 A36 2.05862 0.00266 0.00645 0.03634 0.04275 2.10138 A37 2.07670 -0.00150 -0.00351 -0.02090 -0.02454 2.05216 A38 2.14699 -0.00116 -0.00249 -0.01496 -0.01759 2.12940 A39 2.09693 -0.00673 -0.01428 -0.07861 -0.09199 2.00494 A40 2.05672 -0.00318 -0.00408 -0.02995 -0.03475 2.02197 A41 2.08489 -0.00145 -0.00632 -0.02736 -0.03440 2.05049 A42 2.14071 0.00467 0.01054 0.05933 0.06998 2.21069 A43 2.23883 0.00111 -0.00035 0.00581 0.00545 2.24427 A44 2.04397 -0.00121 0.00025 -0.00822 -0.00799 2.03599 A45 2.00038 0.00010 0.00010 0.00238 0.00247 2.00284 A46 1.96639 -0.00136 0.00284 0.00171 0.00447 1.97086 A47 2.19219 0.00087 -0.00051 0.00277 0.00225 2.19444 A48 2.12348 0.00048 -0.00239 -0.00509 -0.00749 2.11599 A49 1.95739 0.00007 0.00197 0.00598 0.00785 1.96525 A50 2.09219 0.00020 -0.00157 -0.00258 -0.00422 2.08797 A51 2.23346 -0.00027 -0.00041 -0.00302 -0.00351 2.22995 A52 1.99446 -0.00092 -0.00084 -0.00759 -0.00842 1.98604 A53 2.10253 0.00120 0.00202 0.01266 0.01467 2.11720 A54 2.18617 -0.00028 -0.00114 -0.00511 -0.00626 2.17991 A55 2.11691 0.00019 -0.00231 -0.00610 -0.00841 2.10850 A56 2.08872 -0.00038 0.00058 -0.00030 0.00028 2.08900 A57 2.07755 0.00019 0.00173 0.00640 0.00813 2.08568 A58 2.10683 -0.00012 -0.00104 -0.00384 -0.00489 2.10195 A59 2.10862 0.00014 0.00107 0.00427 0.00534 2.11396 A60 2.06769 -0.00002 -0.00002 -0.00041 -0.00043 2.06726 A61 2.09046 -0.00011 -0.00103 -0.00371 -0.00474 2.08572 A62 2.09700 0.00008 -0.00065 -0.00149 -0.00214 2.09486 A63 2.09572 0.00003 0.00168 0.00520 0.00688 2.10260 A64 2.09416 0.00019 0.00233 0.00822 0.01055 2.10471 A65 2.09360 0.00004 -0.00090 -0.00255 -0.00345 2.09015 A66 2.09542 -0.00023 -0.00143 -0.00567 -0.00710 2.08833 A67 2.09081 -0.00007 -0.00159 -0.00531 -0.00690 2.08391 A68 2.09480 0.00000 0.00168 0.00511 0.00680 2.10160 A69 2.09757 0.00006 -0.00010 0.00020 0.00010 2.09767 A70 2.10655 -0.00008 -0.00041 -0.00175 -0.00216 2.10440 A71 2.08382 0.00012 0.00174 0.00622 0.00796 2.09178 A72 2.09281 -0.00004 -0.00133 -0.00448 -0.00581 2.08700 A73 3.14703 -0.00045 0.00212 -0.02540 -0.02328 3.12375 A74 3.14213 -0.00004 0.00027 -0.00186 -0.00159 3.14054 D1 -0.01750 0.00040 -0.00326 0.02196 0.01875 0.00124 D2 3.07347 0.00022 -0.00468 0.00815 0.00345 3.07692 D3 0.01113 -0.00039 0.00392 -0.02099 -0.01709 -0.00596 D4 3.13598 -0.00007 0.00344 0.00145 0.00488 3.14086 D5 -2.84538 -0.00080 -0.00549 -0.02373 -0.02919 -2.87457 D6 -0.74094 0.00099 -0.00321 0.00244 -0.00097 -0.74191 D7 1.35456 -0.00021 -0.00092 -0.00171 -0.00246 1.35210 D8 -0.00048 0.00017 -0.00122 0.00559 0.00439 0.00391 D9 3.13498 0.00003 -0.00085 -0.00135 -0.00220 3.13278 D10 -0.00184 -0.00007 0.00074 -0.00092 -0.00018 -0.00202 D11 -3.14018 -0.00004 0.00261 0.00517 0.00778 -3.13240 D12 -0.00351 0.00014 -0.00062 0.00667 0.00608 0.00257 D13 -3.13059 0.00005 -0.00197 -0.00396 -0.00603 -3.13662 D14 0.00249 -0.00019 0.00115 -0.00768 -0.00654 -0.00405 D15 -3.13308 -0.00006 0.00079 -0.00086 -0.00007 -3.13315 D16 0.00349 -0.00004 -0.00010 -0.00369 -0.00380 -0.00031 D17 -3.14119 -0.00007 -0.00189 -0.00948 -0.01134 3.13065 D18 3.12899 0.00008 0.00144 0.00829 0.00967 3.13866 D19 -0.01570 0.00005 -0.00034 0.00250 0.00213 -0.01357 D20 1.77539 0.00026 -0.00048 0.01090 0.01037 1.78576 D21 -0.35423 -0.00002 -0.00071 0.00141 0.00070 -0.35353 D22 -2.41806 -0.00001 -0.00076 0.00043 -0.00028 -2.41834 D23 -1.34841 0.00012 -0.00216 -0.00230 -0.00450 -1.35291 D24 2.80515 -0.00016 -0.00238 -0.01179 -0.01418 2.79097 D25 0.74132 -0.00014 -0.00244 -0.01277 -0.01515 0.72617 D26 0.01921 -0.00028 0.00163 -0.01674 -0.01507 0.00414 D27 -3.07403 -0.00012 0.00293 -0.00380 -0.00085 -3.07488 D28 -0.01079 -0.00004 0.00146 0.00053 0.00202 -0.00877 D29 3.13734 0.00010 -0.00126 0.00511 0.00387 3.14121 D30 1.15045 -0.00028 0.00407 -0.02227 -0.01825 1.13220 D31 -0.96390 -0.00112 0.00022 -0.04987 -0.04970 -1.01360 D32 -3.03563 0.00035 0.00371 -0.01832 -0.01449 -3.05012 D33 -3.03099 -0.00003 0.00404 -0.01411 -0.01015 -3.04114 D34 1.13785 -0.00087 0.00019 -0.04172 -0.04160 1.09625 D35 -0.93389 0.00060 0.00368 -0.01016 -0.00639 -0.94027 D36 -0.95265 0.00023 0.00513 -0.00580 -0.00072 -0.95337 D37 -3.06700 -0.00061 0.00128 -0.03341 -0.03217 -3.09916 D38 1.14446 0.00085 0.00477 -0.00185 0.00304 1.14750 D39 0.00098 -0.00029 0.02409 -0.14637 -0.12235 -0.12137 D40 -3.09025 -0.00080 0.02166 -0.19398 -0.17261 3.02033 D41 2.03878 -0.00026 0.02666 -0.12934 -0.10240 1.93638 D42 -1.05245 -0.00077 0.02423 -0.17695 -0.15266 -1.20511 D43 -2.13901 -0.00093 0.02078 -0.16217 -0.14128 -2.28029 D44 1.05294 -0.00144 0.01834 -0.20978 -0.19154 0.86141 D45 0.12626 -0.00037 -0.00390 -0.01381 -0.01777 0.10849 D46 -3.02128 -0.00037 -0.00640 -0.01994 -0.02638 -3.04766 D47 -1.89757 0.00060 -0.00244 -0.00432 -0.00645 -1.90402 D48 1.23808 0.00059 -0.00495 -0.01044 -0.01506 1.22302 D49 2.27136 -0.00026 0.00019 0.00363 0.00355 2.27491 D50 -0.87617 -0.00026 -0.00231 -0.00249 -0.00506 -0.88123 D51 -3.12220 0.00001 -0.00338 -0.01656 -0.02004 3.14095 D52 -0.03476 0.00001 0.00344 0.00005 0.00337 -0.03138 D53 -0.02857 0.00050 -0.00087 0.02929 0.02783 -0.00074 D54 3.05887 0.00049 0.00595 0.04591 0.05123 3.11011 D55 0.06575 -0.00074 -0.00093 -0.03552 -0.03664 0.02911 D56 -3.12088 0.00016 0.00202 0.01613 0.01780 -3.10309 D57 -3.02647 -0.00132 -0.00331 -0.08262 -0.08591 -3.11238 D58 0.07009 -0.00041 -0.00036 -0.03097 -0.03148 0.03861 D59 3.12927 0.00003 -0.00529 -0.01559 -0.02109 3.10817 D60 -0.04522 -0.00004 0.00213 -0.00225 -0.00056 -0.04578 D61 0.03969 0.00001 -0.01171 -0.03152 -0.04350 -0.00382 D62 -3.13480 -0.00006 -0.00428 -0.01818 -0.02297 3.12542 D63 -3.09594 -0.00030 0.00635 -0.00611 -0.00012 -3.09606 D64 0.08912 -0.00023 -0.00188 -0.01799 -0.01999 0.06913 D65 0.07911 -0.00024 -0.00112 -0.01957 -0.02095 0.05816 D66 -3.01901 -0.00016 -0.00935 -0.03145 -0.04082 -3.05983 D67 -0.03779 0.00026 -0.00039 0.01728 0.01694 -0.02085 D68 3.05845 0.00017 0.00817 0.02959 0.03763 3.09608 D69 3.05940 0.00092 0.00424 0.06037 0.06445 3.12385 D70 -0.03646 0.00005 0.00116 0.00793 0.00919 -0.02727 D71 0.04987 0.00034 -0.00139 0.01399 0.01256 0.06243 D72 3.13657 0.00010 -0.00279 -0.00077 -0.00356 3.13301 D73 -3.08590 0.00035 0.00106 0.02001 0.02107 -3.06483 D74 0.00080 0.00011 -0.00034 0.00525 0.00494 0.00575 D75 -0.00296 0.00035 -0.00399 0.01683 0.01283 0.00987 D76 3.13173 0.00020 -0.00108 0.01207 0.01100 -3.14045 D77 -3.12614 -0.00001 -0.00345 -0.00787 -0.01133 -3.13747 D78 0.00856 -0.00016 -0.00054 -0.01263 -0.01317 -0.00461 D79 -3.00490 -0.00013 0.00075 -0.00838 -0.00763 -3.01252 D80 0.13545 -0.00013 0.00060 -0.00881 -0.00820 0.12725 D81 0.14399 0.00004 -0.00230 -0.00326 -0.00557 0.13842 D82 -2.99885 0.00004 -0.00245 -0.00369 -0.00614 -3.00499 D83 -3.14049 -0.00003 -0.00090 -0.00387 -0.00477 3.13793 D84 0.01088 -0.00004 -0.00161 -0.00655 -0.00817 0.00271 D85 0.00234 -0.00003 -0.00075 -0.00344 -0.00419 -0.00185 D86 -3.12948 -0.00004 -0.00147 -0.00612 -0.00759 -3.13707 D87 3.13975 0.00001 0.00101 0.00336 0.00437 -3.13907 D88 0.00016 0.00003 0.00118 0.00475 0.00594 0.00610 D89 -0.00306 0.00001 0.00086 0.00293 0.00379 0.00073 D90 3.14054 0.00003 0.00104 0.00432 0.00536 -3.13729 D91 -0.00028 0.00002 0.00009 0.00131 0.00140 0.00112 D92 -3.13909 0.00001 -0.00011 0.00011 0.00000 -3.13908 D93 3.13176 0.00004 0.00080 0.00396 0.00475 3.13651 D94 -0.00705 0.00002 0.00060 0.00275 0.00335 -0.00370 D95 -0.00110 0.00000 0.00047 0.00137 0.00183 0.00072 D96 3.14104 0.00000 0.00008 0.00048 0.00056 -3.14159 D97 3.13771 0.00002 0.00066 0.00256 0.00322 3.14093 D98 -0.00334 0.00002 0.00028 0.00168 0.00195 -0.00139 D99 0.00039 -0.00002 -0.00036 -0.00187 -0.00222 -0.00183 D100 3.14124 -0.00001 -0.00059 -0.00208 -0.00266 3.13858 D101 3.14144 -0.00002 0.00003 -0.00098 -0.00095 3.14048 D102 -0.00090 -0.00001 -0.00020 -0.00119 -0.00140 -0.00230 D103 0.00171 0.00001 -0.00032 -0.00031 -0.00062 0.00109 D104 3.14129 -0.00001 -0.00049 -0.00169 -0.00217 3.13912 D105 -3.13914 0.00000 -0.00009 -0.00010 -0.00018 -3.13932 D106 0.00044 -0.00001 -0.00026 -0.00148 -0.00173 -0.00129 Item Value Threshold Converged? Maximum Force 0.006728 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.673461 0.001800 NO RMS Displacement 0.104790 0.001200 NO Predicted change in Energy=-2.202210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.088340 5.339125 7.712254 2 9 0 -0.215841 7.524672 1.223762 3 9 0 2.640720 10.157801 5.054189 4 8 0 2.642427 5.893232 4.988092 5 1 0 1.706784 5.681557 4.880115 6 7 0 5.333378 5.993258 1.730419 7 7 0 5.001263 8.067725 2.550635 8 7 0 4.767271 7.132245 3.514593 9 7 0 1.836349 7.743394 8.718984 10 7 0 0.064221 9.114545 15.999572 11 6 0 5.333823 7.338242 1.501139 12 6 0 4.971366 5.903611 3.003939 13 6 0 4.359882 7.505999 4.858784 14 6 0 2.827742 7.294216 5.092561 15 6 0 1.957026 8.111422 4.071349 16 6 0 1.222943 7.440882 3.088854 17 6 0 0.468732 8.196490 2.209808 18 6 0 0.369120 9.584546 2.296114 19 6 0 1.102071 10.289216 3.259485 20 6 0 1.869229 9.508384 4.085692 21 6 0 2.473547 7.815619 6.436645 22 6 0 2.122186 7.113010 7.562131 23 6 0 1.689654 5.523897 9.322092 24 6 0 1.599390 6.887973 9.709163 25 6 0 1.266367 7.359345 11.064992 26 6 0 1.169624 6.457329 12.136194 27 6 0 0.860048 6.909927 13.409674 28 6 0 0.641896 8.279384 13.622143 29 6 0 0.733691 9.191380 12.557873 30 6 0 1.044696 8.728229 11.290995 31 6 0 0.322663 8.751560 14.931826 32 1 0 5.593155 7.783258 0.553022 33 1 0 4.856058 5.004430 3.585580 34 1 0 1.244706 6.367170 2.974367 35 1 0 -0.308884 10.084207 1.608758 36 1 0 2.503938 8.892234 6.564395 37 1 0 1.538225 4.650876 9.937780 38 1 0 1.338892 5.400224 11.992891 39 1 0 0.789534 6.210083 14.229987 40 1 0 0.562289 10.245689 12.724314 41 1 0 1.113771 9.426855 10.469929 42 1 0 4.636409 8.543070 5.016456 43 1 0 4.896298 6.879687 5.569455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.224015 0.000000 3 F 5.530828 5.455775 0.000000 4 O 2.834625 5.000147 4.265081 0.000000 5 H 2.878168 4.523547 4.575947 0.965346 0.000000 6 N 6.836703 5.778906 5.970031 4.226542 4.813515 7 N 6.524775 5.410515 4.025961 4.029110 4.687629 8 N 5.292665 5.498483 4.005816 2.867284 3.651811 9 N 2.618686 7.774168 4.461737 4.241747 4.359458 10 N 9.329014 14.863738 11.292836 11.759111 11.752691 11 C 7.287494 5.559718 5.275119 4.635786 5.226614 12 C 5.549659 5.718739 5.266267 3.059564 3.771848 13 C 4.242350 5.843884 3.166346 2.359532 3.219934 14 C 3.351400 4.927892 2.869942 1.417043 1.975437 15 C 4.578107 3.629653 2.370881 2.496109 2.573125 16 C 5.151905 2.357050 3.640643 2.831477 2.556941 17 C 6.408164 1.375597 4.081026 4.212933 3.871460 18 C 7.093228 2.394828 3.618808 5.102987 4.868237 19 C 6.730771 3.677468 2.367630 4.968446 4.921651 20 C 5.530161 4.058729 1.398187 3.805455 3.911790 21 C 2.812220 5.872956 2.724876 2.412964 2.750442 22 C 1.780548 6.768364 3.978618 2.895545 3.068359 23 C 1.668733 8.556692 6.371231 4.452835 4.444807 24 C 2.574033 8.700717 5.783158 4.936187 4.978621 25 C 3.999723 9.953597 6.771259 6.400917 6.423523 26 C 4.654640 11.051693 8.124802 7.320022 7.317175 27 C 6.036283 12.248751 9.139672 8.667963 8.659054 28 C 6.757523 12.450910 8.996309 9.178381 9.181816 29 C 6.336794 11.495286 7.802307 8.474823 8.497866 30 C 5.038116 10.216981 6.594598 7.093415 7.128812 31 C 8.178298 13.773390 10.242978 10.603263 10.600830 32 H 8.337393 5.853306 5.883522 5.652331 6.184235 33 H 4.980132 6.136282 5.798428 2.767160 3.471635 34 H 4.920992 2.556878 4.543500 2.496664 2.077368 35 H 8.094143 2.590000 4.536141 6.139577 5.843631 36 H 3.756978 6.147340 1.975118 3.390858 3.712236 37 H 2.393591 9.341818 7.442525 5.221314 5.164367 38 H 4.346178 11.086235 8.513218 7.142091 7.127838 39 H 6.702709 13.111095 10.159066 9.431130 9.409611 40 H 7.178019 11.843654 7.947227 9.117016 9.147274 41 H 5.026340 9.532983 5.674160 6.698792 6.754623 42 H 4.901555 6.242274 2.567402 3.316385 4.097505 43 H 3.853510 6.740550 4.012375 2.528045 3.476162 6 7 8 9 10 6 N 0.000000 7 N 2.255320 0.000000 8 N 2.191129 1.363485 0.000000 9 N 8.008260 6.940490 6.004122 0.000000 10 N 15.527884 14.364683 13.487879 7.617575 0.000000 11 C 1.364387 1.320675 2.101765 8.030801 15.528313 12 C 1.327005 2.211282 1.346093 6.773099 14.257512 13 C 3.608705 2.460581 1.453447 4.617977 12.048123 14 C 4.390296 3.432768 2.505592 3.786233 11.397962 15 C 4.622372 3.403213 3.027580 4.663745 12.119054 16 C 4.564716 3.867598 3.583124 5.671521 13.070212 17 C 5.361793 4.547151 4.616549 6.666712 13.826209 18 C 6.153147 4.880808 5.180947 6.840750 13.714906 19 C 6.220712 4.543258 4.844093 6.068484 12.836152 20 C 5.468432 3.773796 3.790889 4.958192 12.056272 21 C 5.800706 4.642627 3.777110 2.370719 9.946941 22 C 6.750886 5.857957 4.835225 1.348108 8.912451 23 C 8.433891 7.955529 6.766502 2.304654 7.753936 24 C 8.854577 8.013056 6.961884 1.329793 6.847161 25 C 10.273316 9.324459 8.325649 2.444612 5.373636 26 C 11.217503 10.447860 9.366460 3.711578 4.817510 27 C 12.540173 11.679421 10.640885 4.863168 3.493029 28 C 12.986511 11.900721 10.977121 5.074935 2.585222 29 C 12.190933 10.937073 10.113887 4.248480 3.507049 30 C 10.829472 9.616891 8.767962 2.865634 4.825067 31 C 14.387238 13.253332 12.358395 6.473565 1.156993 32 H 2.158205 2.102788 3.142739 8.988777 16.460175 33 H 2.155745 3.236661 2.130850 6.555334 13.927022 34 H 4.290042 4.145258 3.644949 5.936721 13.364040 35 H 6.970350 5.757690 6.173624 7.786960 14.428270 36 H 6.306910 4.798616 4.185872 2.531356 9.748036 37 H 9.141441 8.845190 7.605344 3.337366 7.670877 38 H 11.028415 10.473047 9.307804 4.056646 5.610211 39 H 13.301606 12.553754 11.467015 5.815326 3.477558 40 H 12.716611 11.311577 10.592184 4.891562 3.500696 41 H 10.294353 8.926088 8.184741 2.534160 5.637025 42 H 4.217267 2.537586 2.064738 4.710471 11.910514 43 H 3.964214 3.245878 2.074340 4.475356 11.710291 11 12 13 14 15 11 C 0.000000 12 C 2.109016 0.000000 13 C 3.500069 2.526265 0.000000 14 C 4.379577 3.300189 1.564275 0.000000 15 C 4.313531 3.885877 2.600060 1.571257 0.000000 16 C 4.408028 4.052295 3.602400 2.571330 1.397784 17 C 4.990783 5.114846 4.757615 3.832661 2.384867 18 C 5.506918 5.935568 5.178206 4.371562 2.800536 19 C 5.450482 5.854083 4.573553 3.912561 2.476460 20 C 4.836615 4.877277 3.287943 2.614397 1.399791 21 C 5.724359 4.656001 2.478663 1.484546 2.439041 22 C 6.863014 5.509772 3.531261 2.574766 3.634510 23 C 8.816979 7.129718 5.565965 4.724215 5.859785 24 C 9.028864 7.569625 5.615019 4.794465 5.780110 25 C 10.392879 8.990371 6.936019 6.173497 7.067791 26 C 11.455172 9.907469 8.014871 7.284401 8.270294 27 C 12.728367 11.233652 9.258609 8.555341 9.478991 28 C 13.031449 11.710460 9.550811 8.860149 9.642377 29 C 12.118032 10.956503 8.675582 7.982177 8.641987 30 C 10.778217 9.595442 7.338777 6.607286 7.303156 31 C 14.404601 13.114715 10.923219 10.257212 11.001403 32 H 1.078990 3.150665 4.487474 5.337985 5.070281 33 H 3.165412 1.077093 2.850455 3.410012 4.277121 34 H 4.453568 3.755497 3.814746 2.802171 2.180180 35 H 6.276308 6.877860 6.245575 5.455214 3.884660 36 H 6.004973 5.262786 2.876679 2.196544 2.669093 37 H 9.633556 7.837981 6.473768 5.668002 6.823913 38 H 11.392640 9.708220 8.028459 7.308791 8.395446 39 H 13.562701 11.983564 10.111687 9.424552 10.400772 40 H 12.537163 11.522990 9.153916 8.490414 9.020765 41 H 10.129676 9.112370 6.761055 6.033401 6.586597 42 H 3.780932 3.336041 1.084824 2.199251 2.873785 43 H 4.117389 2.745948 1.088605 2.162911 3.521479 16 17 18 19 20 16 C 0.000000 17 C 1.382931 0.000000 18 C 2.439825 1.394300 0.000000 19 C 2.855999 2.425375 1.400665 0.000000 20 C 2.384520 2.683542 2.336390 1.371440 0.000000 21 C 3.593348 4.693666 4.970083 4.253702 2.959330 22 C 4.574532 5.705716 6.075579 5.444417 4.229353 23 C 6.538036 7.695323 8.221743 7.733610 6.582421 24 C 6.654015 7.696163 7.983631 7.308497 6.209894 25 C 7.976673 8.930359 9.091194 8.338889 7.327512 26 C 9.100802 10.101934 10.356036 9.668707 8.637648 27 C 10.340838 11.280309 11.441408 10.700677 9.731755 28 C 10.582574 11.413949 11.404244 10.565787 9.693331 29 C 9.641884 10.399156 10.275757 9.370216 8.553817 30 C 8.304466 9.114957 9.060771 8.182000 7.294168 31 C 11.949241 12.734959 12.663224 11.798957 10.981952 32 H 5.064230 5.401427 5.794269 5.811592 5.415113 33 H 4.402563 5.597377 6.540092 6.490587 5.427418 34 H 1.080018 2.129107 3.402673 3.934982 3.390029 35 H 3.394752 2.128244 1.087110 2.181221 3.348276 36 H 3.978286 4.856804 4.822341 3.852170 2.631817 37 H 7.402116 8.569524 9.170767 8.751042 7.612613 38 H 9.135623 10.212002 10.605494 10.011529 8.926479 39 H 11.217288 12.187429 12.408911 11.708497 10.721532 40 H 10.057112 10.712741 10.450923 9.480308 8.767982 41 H 7.644362 8.376125 8.209179 7.261838 6.429295 42 H 4.072127 5.036558 5.166691 4.315961 3.074969 43 H 4.467869 5.711789 6.206961 5.599732 4.274897 21 22 23 24 25 21 C 0.000000 22 C 1.372527 0.000000 23 C 3.767264 2.410359 0.000000 24 C 3.511986 2.221194 1.420801 0.000000 25 C 4.804900 3.614297 2.566270 1.473557 0.000000 26 C 6.002502 4.717982 3.010132 2.502126 1.403733 27 C 7.214346 5.985649 4.395185 3.773711 2.421694 28 C 7.429764 6.346293 5.213535 4.261952 2.788450 29 C 6.510702 5.586141 4.983430 3.764342 2.422558 30 C 5.141905 4.204087 3.815796 2.489262 1.405012 31 C 8.813080 7.761155 6.614801 5.690272 4.216781 32 H 6.659582 7.850125 9.860965 10.029288 11.375514 33 H 4.659154 5.266225 6.572939 7.186924 8.623985 34 H 3.949104 4.730098 6.418933 6.764208 8.151263 35 H 6.016387 7.083838 9.180747 8.914818 9.966276 36 H 1.084594 2.075295 4.428730 3.837295 4.912912 37 H 4.811275 3.470854 1.078966 2.249580 2.946239 38 H 6.163882 4.814439 2.696571 2.738005 2.168966 39 H 8.133253 6.859413 5.036715 4.642548 3.400789 40 H 7.006635 6.236593 5.928017 4.630440 3.402948 41 H 4.551093 3.850463 4.108802 2.694534 2.156846 42 H 2.687768 3.853161 6.028041 5.829608 7.024470 43 H 2.738194 3.423579 5.118888 5.292150 6.603590 26 27 28 29 30 26 C 0.000000 27 C 1.386518 0.000000 28 C 2.409653 1.402906 0.000000 29 C 2.800515 2.438556 1.404576 0.000000 30 C 2.426305 2.798056 2.407895 1.384273 0.000000 31 C 3.714350 2.448947 1.428331 2.449089 3.711809 32 H 12.469788 13.728019 13.984385 13.027419 11.699809 33 H 9.424103 10.775520 11.367369 10.725041 9.368382 34 H 9.162578 10.456489 10.834900 10.004043 8.647595 35 H 11.232415 12.276159 12.185351 11.034818 9.869983 36 H 6.225280 7.313669 7.324929 6.256600 4.949448 37 H 2.869175 4.197295 5.248239 5.303616 4.324301 38 H 1.080120 2.125034 3.380803 3.880508 3.413917 39 H 2.142327 1.080587 2.161777 3.418657 3.878639 40 H 3.881548 3.418433 2.163050 1.081041 2.142383 41 H 3.405532 3.878325 3.387596 2.135280 1.080278 42 H 8.188992 9.347415 9.491233 8.516131 7.232187 43 H 7.562311 8.818235 9.214384 8.456311 7.140586 31 32 33 34 35 31 C 0.000000 32 H 15.344892 0.000000 33 H 12.780061 4.178709 0.000000 34 H 12.227685 5.174672 3.908006 0.000000 35 H 13.404437 6.422072 7.509233 4.253809 0.000000 36 H 8.648217 6.849065 5.433307 4.566170 5.821607 37 H 6.575234 10.692425 7.175197 7.177808 10.114618 38 H 4.571818 12.435764 9.121951 9.070701 11.510216 39 H 2.677621 14.581119 11.458342 11.265914 13.248048 40 H 2.676368 13.398266 11.376454 10.515230 11.150812 41 H 4.581528 11.005059 8.997600 8.097052 8.998689 42 H 10.815102 4.627626 3.823301 4.517557 6.200276 43 H 10.586597 5.144575 2.730196 4.509022 7.283542 36 37 38 39 40 36 H 0.000000 37 H 5.504675 0.000000 38 H 6.558966 2.196529 0.000000 39 H 8.300266 4.627603 2.441775 0.000000 40 H 6.598973 6.326070 4.961514 4.313328 0.000000 41 H 4.179902 4.824244 4.310900 4.958910 2.461072 42 H 2.658094 6.997668 8.331972 10.253313 8.883043 43 H 3.280798 5.943611 7.490292 9.608261 9.016963 41 42 43 41 H 0.000000 42 H 6.552131 0.000000 43 H 6.694043 1.772059 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3084478 0.0584650 0.0548437 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2789.9902387947 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.16D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.21D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-49845.chk" B after Tr= 0.022664 0.004248 -0.000654 Rot= 0.999999 -0.000516 -0.000062 -0.001318 Ang= -0.16 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 38063532. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2857 1261. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2543 1792. Error on total polarization charges = 0.02634 SCF Done: E(RB3LYP) = -1755.13272020 A.U. after 20 cycles NFock= 20 Conv=0.13D-08 -V/T= 2.0034 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 -0.000165422 -0.000276361 -0.002637488 2 9 -0.000217956 0.001961241 0.002202119 3 9 0.005698289 0.005205387 -0.001858322 4 8 -0.000703245 0.001356271 0.000388560 5 1 -0.001183114 0.000280238 -0.001070887 6 7 -0.000445480 -0.001772476 0.001347267 7 7 -0.001236182 0.002988612 0.001142077 8 7 0.000479952 0.003274773 0.000351120 9 7 -0.001096545 -0.002765948 0.002183881 10 7 0.000434367 0.000136936 -0.002040662 11 6 -0.000805754 -0.003284926 0.004885623 12 6 0.002143937 0.000147954 -0.005441954 13 6 -0.000771315 -0.000868552 -0.003633326 14 6 -0.000313157 0.005033269 -0.001420824 15 6 0.000831075 -0.000412964 0.002641078 16 6 0.000156637 -0.000946866 -0.000191088 17 6 -0.000076376 0.002153021 -0.002157670 18 6 0.000168584 -0.002058694 -0.002175809 19 6 -0.001165084 -0.004374892 -0.001462909 20 6 -0.002328190 -0.001408762 0.000501652 21 6 -0.000300735 -0.002362594 0.005077158 22 6 0.002515302 0.002514423 -0.004490591 23 6 -0.000155262 -0.001043184 0.004061163 24 6 -0.000675031 0.000988924 0.000872180 25 6 0.000119507 -0.001162044 -0.000699495 26 6 -0.000443766 0.002660460 -0.000118579 27 6 0.000033544 0.001818004 -0.001404063 28 6 -0.000264175 0.001151974 0.000641788 29 6 0.000322095 -0.003047711 0.000213506 30 6 0.000322874 -0.001311710 -0.000283545 31 6 -0.000741312 -0.000623106 0.003737760 32 1 -0.000094597 0.000120495 -0.000180324 33 1 -0.000178140 -0.000901119 -0.000481952 34 1 0.000912238 -0.000928555 -0.000307214 35 1 -0.000410165 0.000527631 -0.000429645 36 1 -0.000342056 -0.003043193 0.000373599 37 1 -0.000382823 -0.000014664 0.000963041 38 1 0.000336443 -0.001078830 -0.000295897 39 1 -0.000202903 -0.000100787 0.001226283 40 1 -0.000216378 0.000680039 0.000701281 41 1 0.000340204 -0.000034719 -0.001276990 42 1 -0.000237276 0.001258779 -0.000402874 43 1 0.000337387 -0.000435774 0.000950973 ------------------------------------------------------------------- Cartesian Forces: Max 0.005698289 RMS 0.001864026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011382001 RMS 0.002181558 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.19D-03 DEPred=-2.20D-03 R=-5.39D-01 Trust test=-5.39D-01 RLast= 4.52D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00626 0.01004 0.01075 0.01089 Eigenvalues --- 0.01363 0.01385 0.01478 0.01510 0.01608 Eigenvalues --- 0.01690 0.01717 0.01758 0.01772 0.01909 Eigenvalues --- 0.01973 0.02046 0.02055 0.02081 0.02114 Eigenvalues --- 0.02121 0.02155 0.02156 0.02162 0.02175 Eigenvalues --- 0.02188 0.02191 0.02206 0.02214 0.02265 Eigenvalues --- 0.02283 0.02326 0.02413 0.02437 0.02482 Eigenvalues --- 0.02519 0.03043 0.04330 0.05430 0.06549 Eigenvalues --- 0.06876 0.07263 0.09358 0.10200 0.12805 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16055 Eigenvalues --- 0.16119 0.17027 0.19314 0.22001 0.22058 Eigenvalues --- 0.22145 0.22974 0.23497 0.23515 0.23710 Eigenvalues --- 0.23810 0.24068 0.24458 0.24960 0.24997 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25533 0.26463 0.26972 0.27915 0.31641 Eigenvalues --- 0.33280 0.34573 0.34722 0.35089 0.35171 Eigenvalues --- 0.35256 0.35513 0.35540 0.35568 0.35704 Eigenvalues --- 0.35723 0.36000 0.36035 0.36119 0.36175 Eigenvalues --- 0.38647 0.40964 0.41042 0.41403 0.42228 Eigenvalues --- 0.42342 0.43013 0.43988 0.45154 0.45236 Eigenvalues --- 0.45964 0.46364 0.46492 0.46717 0.47426 Eigenvalues --- 0.47962 0.48601 0.50148 0.50492 0.51930 Eigenvalues --- 0.52752 0.53508 0.54026 0.54223 0.55065 Eigenvalues --- 0.59042 0.62496 1.30777 RFO step: Lambda=-1.28837973D-03 EMin= 2.29632434D-03 Quartic linear search produced a step of -0.59838. Iteration 1 RMS(Cart)= 0.08895602 RMS(Int)= 0.00412522 Iteration 2 RMS(Cart)= 0.00671937 RMS(Int)= 0.00008743 Iteration 3 RMS(Cart)= 0.00003576 RMS(Int)= 0.00008534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36475 0.00170 0.00899 -0.00589 0.00312 3.36787 R2 3.15345 0.00454 0.02682 -0.01912 0.00769 3.16114 R3 2.59950 -0.00243 -0.01506 0.01233 -0.00274 2.59676 R4 2.64219 0.00427 -0.01986 0.02410 0.00424 2.64643 R5 1.82424 0.00120 0.00060 0.00017 0.00077 1.82501 R6 2.67782 -0.00132 0.00662 -0.00937 -0.00275 2.67508 R7 2.57832 -0.00070 -0.00028 -0.00095 -0.00122 2.57709 R8 2.50768 -0.00452 -0.00559 -0.00083 -0.00643 2.50125 R9 2.57661 -0.00231 0.00067 -0.00512 -0.00445 2.57217 R10 2.49571 0.00014 -0.00086 0.00103 0.00017 2.49588 R11 2.54375 0.00327 0.00540 -0.00047 0.00492 2.54866 R12 2.74662 -0.00169 -0.00494 0.00253 -0.00242 2.74420 R13 2.54756 0.00245 -0.00661 0.01001 0.00341 2.55097 R14 2.51294 0.00109 0.01135 -0.00953 0.00181 2.51475 R15 2.18640 -0.00194 -0.00090 -0.00008 -0.00098 2.18542 R16 2.03899 0.00018 0.00081 -0.00094 -0.00013 2.03887 R17 2.03541 0.00051 0.00123 -0.00034 0.00089 2.03630 R18 2.95605 -0.00049 -0.00516 0.00503 -0.00012 2.95593 R19 2.05002 0.00108 0.00163 -0.00102 0.00061 2.05063 R20 2.05717 0.00104 0.00228 -0.00041 0.00187 2.05903 R21 2.96924 -0.00003 0.00507 -0.00857 -0.00350 2.96574 R22 2.80539 0.00389 -0.00234 0.00779 0.00545 2.81083 R23 2.64143 0.00258 0.00122 0.00344 0.00478 2.64621 R24 2.64522 0.00231 -0.00106 0.00043 -0.00067 2.64455 R25 2.61336 0.00125 0.00296 -0.00157 0.00154 2.61490 R26 2.04094 0.00098 0.00161 -0.00031 0.00130 2.04224 R27 2.63484 -0.00467 0.00331 -0.01082 -0.00748 2.62737 R28 2.64687 -0.00113 -0.02129 0.02002 -0.00138 2.64549 R29 2.05434 0.00077 -0.00029 0.00167 0.00138 2.05572 R30 2.59165 0.00114 -0.00916 0.01102 0.00172 2.59337 R31 2.59370 0.00184 0.00870 -0.00519 0.00351 2.59721 R32 2.04959 -0.00299 -0.00161 -0.00098 -0.00260 2.04699 R33 2.68492 -0.00026 -0.01736 0.01656 -0.00082 2.68410 R34 2.03895 0.00061 0.00035 0.00081 0.00116 2.04011 R35 2.78462 0.00008 0.00140 -0.00114 0.00026 2.78488 R36 2.65267 -0.00050 -0.00049 -0.00020 -0.00069 2.65198 R37 2.65509 -0.00149 -0.00078 -0.00177 -0.00255 2.65254 R38 2.62014 0.00129 -0.00018 0.00232 0.00213 2.62227 R39 2.04113 0.00114 0.00268 -0.00061 0.00207 2.04320 R40 2.65111 -0.00123 0.00009 -0.00216 -0.00207 2.64904 R41 2.04201 0.00101 0.00204 -0.00015 0.00189 2.04390 R42 2.65426 -0.00069 -0.00121 0.00010 -0.00111 2.65315 R43 2.69915 0.00147 0.00084 0.00172 0.00256 2.70171 R44 2.61590 0.00168 0.00137 0.00130 0.00267 2.61857 R45 2.04287 0.00081 0.00186 -0.00038 0.00148 2.04435 R46 2.04143 0.00097 0.00138 0.00054 0.00192 2.04335 A1 1.54636 0.00225 -0.00116 0.00898 0.00783 1.55419 A2 1.93028 -0.00091 -0.00518 0.00263 -0.00254 1.92773 A3 1.80078 -0.00205 0.00038 -0.01250 -0.01211 1.78866 A4 1.79883 -0.00310 -0.00018 -0.01309 -0.01327 1.78556 A5 1.90923 0.00060 -0.00238 0.00649 0.00411 1.91334 A6 2.12411 -0.00213 -0.00460 -0.00126 -0.00584 2.11827 A7 2.24985 0.00152 0.00692 -0.00522 0.00173 2.25158 A8 1.95623 0.00349 0.00341 0.00776 0.01116 1.96739 A9 1.99421 0.00366 0.00112 0.01556 0.01669 2.01091 A10 2.15834 -0.00177 -0.00056 -0.00752 -0.00808 2.15026 A11 2.13056 -0.00188 -0.00053 -0.00808 -0.00861 2.12195 A12 1.92173 0.00090 0.00107 0.00350 0.00456 1.92628 A13 2.21912 -0.00129 -0.00171 -0.00479 -0.00649 2.21263 A14 2.14229 0.00040 0.00067 0.00128 0.00196 2.14425 A15 1.95836 0.00139 0.00675 -0.00230 0.00446 1.96282 A16 1.88473 -0.00084 -0.00425 0.00091 -0.00336 1.88137 A17 1.89409 0.00017 0.00588 -0.00560 0.00030 1.89439 A18 1.93625 -0.00090 -0.00570 0.00249 -0.00321 1.93304 A19 1.88302 -0.00020 -0.00142 0.00101 -0.00035 1.88267 A20 1.90659 0.00039 -0.00120 0.00346 0.00226 1.90885 A21 1.82443 0.00445 0.00188 -0.00259 -0.00064 1.82379 A22 1.97558 -0.00395 -0.01230 -0.00430 -0.01652 1.95906 A23 1.96361 -0.00510 -0.01007 -0.00404 -0.01403 1.94957 A24 1.95543 -0.00420 -0.00920 0.00928 0.00012 1.95556 A25 1.89805 -0.00039 0.01677 -0.00782 0.00880 1.90685 A26 1.84788 0.00877 0.01298 0.00908 0.02198 1.86986 A27 2.09251 -0.00942 -0.00149 -0.00743 -0.00886 2.08365 A28 2.14974 0.01138 -0.00695 0.01823 0.01134 2.16108 A29 2.04093 -0.00196 0.00781 -0.01080 -0.00268 2.03826 A30 2.06133 0.00219 0.01006 -0.00585 0.00461 2.06594 A31 2.14224 -0.00149 -0.00363 0.00416 0.00041 2.14264 A32 2.07922 -0.00070 -0.00693 0.00206 -0.00501 2.07421 A33 2.04901 0.00122 0.00583 -0.00186 0.00383 2.05285 A34 2.08865 -0.00143 0.00056 -0.00419 -0.00376 2.08489 A35 2.14546 0.00020 -0.00664 0.00599 -0.00040 2.14506 A36 2.10138 -0.00179 -0.02558 0.02085 -0.00472 2.09666 A37 2.05216 0.00110 0.01469 -0.01193 0.00280 2.05495 A38 2.12940 0.00070 0.01053 -0.00876 0.00181 2.13121 A39 2.00494 0.00502 0.05505 -0.04421 0.01054 2.01548 A40 2.02197 0.00617 0.02079 -0.01386 0.00672 2.02869 A41 2.05049 -0.00246 0.02059 -0.02097 -0.00059 2.04990 A42 2.21069 -0.00368 -0.04187 0.03505 -0.00719 2.20351 A43 2.24427 -0.00302 -0.00326 0.00101 -0.00225 2.24203 A44 2.03599 0.00230 0.00478 -0.00407 0.00072 2.03670 A45 2.00284 0.00072 -0.00148 0.00301 0.00154 2.00439 A46 1.97086 -0.00386 -0.00267 -0.00973 -0.01237 1.95849 A47 2.19444 0.00083 -0.00135 0.00517 0.00383 2.19827 A48 2.11599 0.00306 0.00448 0.00429 0.00878 2.12477 A49 1.96525 -0.00162 -0.00470 -0.00065 -0.00533 1.95992 A50 2.08797 0.00165 0.00252 0.00367 0.00624 2.09422 A51 2.22995 -0.00003 0.00210 -0.00311 -0.00096 2.22899 A52 1.98604 -0.00026 0.00504 -0.00648 -0.00148 1.98457 A53 2.11720 -0.00043 -0.00878 0.00835 -0.00042 2.11678 A54 2.17991 0.00069 0.00375 -0.00195 0.00180 2.18171 A55 2.10850 0.00255 0.00503 0.00222 0.00726 2.11575 A56 2.08900 -0.00124 -0.00017 -0.00333 -0.00350 2.08551 A57 2.08568 -0.00131 -0.00487 0.00110 -0.00376 2.08192 A58 2.10195 0.00081 0.00292 -0.00060 0.00233 2.10427 A59 2.11396 -0.00058 -0.00320 0.00124 -0.00196 2.11200 A60 2.06726 -0.00023 0.00026 -0.00063 -0.00037 2.06689 A61 2.08572 0.00085 0.00284 -0.00048 0.00236 2.08808 A62 2.09486 0.00033 0.00128 0.00086 0.00214 2.09700 A63 2.10260 -0.00118 -0.00412 -0.00038 -0.00450 2.09811 A64 2.10471 -0.00194 -0.00631 0.00075 -0.00556 2.09914 A65 2.09015 0.00046 0.00207 -0.00010 0.00196 2.09211 A66 2.08833 0.00148 0.00425 -0.00064 0.00360 2.09193 A67 2.08391 0.00139 0.00413 -0.00005 0.00408 2.08799 A68 2.10160 -0.00130 -0.00407 -0.00062 -0.00468 2.09691 A69 2.09767 -0.00009 -0.00006 0.00067 0.00061 2.09828 A70 2.10440 0.00020 0.00129 -0.00073 0.00056 2.10496 A71 2.09178 -0.00101 -0.00477 0.00072 -0.00405 2.08773 A72 2.08700 0.00081 0.00348 0.00001 0.00349 2.09049 A73 3.12375 0.00173 0.01393 0.00547 0.01940 3.14315 A74 3.14054 0.00008 0.00095 -0.00084 0.00011 3.14065 D1 0.00124 -0.00041 -0.01122 0.02225 0.01100 0.01224 D2 3.07692 0.00017 -0.00207 0.01763 0.01555 3.09247 D3 -0.00596 0.00040 0.01023 -0.02231 -0.01213 -0.01809 D4 3.14086 -0.00001 -0.00292 -0.00360 -0.00655 3.13431 D5 -2.87457 0.00191 0.01747 0.00350 0.02095 -2.85362 D6 -0.74191 -0.00257 0.00058 0.01071 0.01133 -0.73058 D7 1.35210 0.00230 0.00147 0.01651 0.01796 1.37006 D8 0.00391 -0.00015 -0.00263 0.00587 0.00325 0.00716 D9 3.13278 0.00015 0.00132 0.00220 0.00351 3.13629 D10 -0.00202 0.00005 0.00011 -0.00168 -0.00155 -0.00357 D11 -3.13240 -0.00018 -0.00466 -0.00127 -0.00589 -3.13829 D12 0.00257 -0.00015 -0.00364 0.00589 0.00222 0.00479 D13 -3.13662 -0.00004 0.00361 -0.00197 0.00169 -3.13493 D14 -0.00405 0.00019 0.00391 -0.00736 -0.00346 -0.00751 D15 -3.13315 -0.00010 0.00004 -0.00375 -0.00371 -3.13686 D16 -0.00031 0.00007 0.00228 -0.00269 -0.00041 -0.00072 D17 3.13065 0.00027 0.00679 -0.00312 0.00366 3.13432 D18 3.13866 -0.00007 -0.00578 0.00591 0.00015 3.13881 D19 -0.01357 0.00013 -0.00127 0.00548 0.00423 -0.00934 D20 1.78576 -0.00075 -0.00621 0.00029 -0.00590 1.77987 D21 -0.35353 0.00006 -0.00042 -0.00199 -0.00240 -0.35594 D22 -2.41834 -0.00003 0.00017 -0.00353 -0.00339 -2.42173 D23 -1.35291 -0.00060 0.00269 -0.00926 -0.00654 -1.35945 D24 2.79097 0.00020 0.00848 -0.01154 -0.00305 2.78793 D25 0.72617 0.00012 0.00907 -0.01308 -0.00403 0.72213 D26 0.00414 0.00030 0.00902 -0.01559 -0.00661 -0.00247 D27 -3.07488 -0.00017 0.00051 -0.01127 -0.01078 -3.08565 D28 -0.00877 -0.00001 -0.00121 -0.00146 -0.00269 -0.01146 D29 3.14121 -0.00001 -0.00232 0.00795 0.00560 -3.13638 D30 1.13220 0.00048 0.01092 -0.02728 -0.01634 1.11586 D31 -1.01360 0.00481 0.02974 -0.02565 0.00411 -1.00948 D32 -3.05012 -0.00325 0.00867 -0.03732 -0.02871 -3.07883 D33 -3.04114 -0.00026 0.00607 -0.02595 -0.01984 -3.06098 D34 1.09625 0.00407 0.02489 -0.02431 0.00061 1.09686 D35 -0.94027 -0.00399 0.00382 -0.03599 -0.03221 -0.97248 D36 -0.95337 -0.00044 0.00043 -0.01963 -0.01918 -0.97254 D37 -3.09916 0.00389 0.01925 -0.01799 0.00127 -3.09789 D38 1.14750 -0.00417 -0.00182 -0.02967 -0.03155 1.11595 D39 -0.12137 0.00143 0.07321 0.04409 0.11728 -0.00409 D40 3.02033 0.00313 0.10329 0.03597 0.13938 -3.12347 D41 1.93638 0.00150 0.06128 0.04430 0.10539 2.04177 D42 -1.20511 0.00320 0.09135 0.03618 0.12749 -1.07761 D43 -2.28029 0.00414 0.08454 0.04546 0.12999 -2.15031 D44 0.86141 0.00583 0.11461 0.03734 0.15209 1.01350 D45 0.10849 0.00152 0.01063 -0.00413 0.00655 0.11503 D46 -3.04766 0.00148 0.01578 -0.00839 0.00743 -3.04024 D47 -1.90402 -0.00076 0.00386 0.00620 0.00998 -1.89404 D48 1.22302 -0.00080 0.00901 0.00193 0.01086 1.23387 D49 2.27491 -0.00052 -0.00212 -0.00573 -0.00780 2.26711 D50 -0.88123 -0.00055 0.00303 -0.00999 -0.00692 -0.88816 D51 3.14095 0.00048 0.01199 0.00069 0.01265 -3.12958 D52 -0.03138 0.00076 -0.00202 0.01486 0.01282 -0.01856 D53 -0.00074 -0.00112 -0.01665 0.00832 -0.00792 -0.00866 D54 3.11011 -0.00083 -0.03066 0.02248 -0.00775 3.10236 D55 0.02911 0.00376 0.02192 0.01727 0.03928 0.06839 D56 -3.10309 -0.00120 -0.01065 -0.01123 -0.02177 -3.12486 D57 -3.11238 0.00541 0.05141 0.00937 0.06086 -3.05152 D58 0.03861 0.00046 0.01883 -0.01913 -0.00019 0.03842 D59 3.10817 0.00122 0.01262 0.01385 0.02662 3.13479 D60 -0.04578 0.00067 0.00033 0.00814 0.00870 -0.03708 D61 -0.00382 0.00096 0.02603 0.00017 0.02637 0.02256 D62 3.12542 0.00041 0.01374 -0.00554 0.00845 3.13386 D63 -3.09606 -0.00031 0.00007 -0.02009 -0.01980 -3.11586 D64 0.06913 -0.00057 0.01196 -0.02721 -0.01515 0.05398 D65 0.05816 0.00024 0.01253 -0.01428 -0.00161 0.05655 D66 -3.05983 -0.00002 0.02443 -0.02140 0.00304 -3.05680 D67 -0.02085 -0.00079 -0.01014 0.00401 -0.00614 -0.02698 D68 3.09608 -0.00052 -0.02252 0.01144 -0.01098 3.08510 D69 3.12385 -0.00465 -0.03857 -0.01626 -0.05466 3.06919 D70 -0.02727 0.00042 -0.00550 0.01270 0.00709 -0.02018 D71 0.06243 -0.00018 -0.00752 0.01310 0.00558 0.06802 D72 3.13301 0.00019 0.00213 0.00764 0.00979 -3.14039 D73 -3.06483 -0.00016 -0.01261 0.01734 0.00472 -3.06011 D74 0.00575 0.00022 -0.00296 0.01189 0.00893 0.01467 D75 0.00987 -0.00034 -0.00768 0.01900 0.01130 0.02117 D76 -3.14045 -0.00034 -0.00658 0.00924 0.00264 -3.13782 D77 -3.13747 0.00011 0.00678 -0.00155 0.00522 -3.13225 D78 -0.00461 0.00011 0.00788 -0.01130 -0.00344 -0.00805 D79 -3.01252 -0.00002 0.00456 -0.01224 -0.00767 -3.02019 D80 0.12725 -0.00006 0.00491 -0.01326 -0.00835 0.11890 D81 0.13842 -0.00001 0.00333 -0.00172 0.00161 0.14003 D82 -3.00499 -0.00005 0.00368 -0.00275 0.00093 -3.00406 D83 3.13793 0.00001 0.00285 -0.00286 -0.00001 3.13791 D84 0.00271 0.00006 0.00489 -0.00390 0.00099 0.00370 D85 -0.00185 0.00004 0.00251 -0.00183 0.00067 -0.00118 D86 -3.13707 0.00009 0.00454 -0.00288 0.00167 -3.13540 D87 -3.13907 -0.00002 -0.00261 0.00184 -0.00077 -3.13984 D88 0.00610 -0.00003 -0.00355 0.00302 -0.00053 0.00556 D89 0.00073 -0.00006 -0.00227 0.00083 -0.00143 -0.00070 D90 -3.13729 -0.00007 -0.00321 0.00201 -0.00119 -3.13848 D91 0.00112 0.00000 -0.00084 0.00131 0.00048 0.00160 D92 -3.13908 0.00002 -0.00000 0.00054 0.00054 -3.13854 D93 3.13651 -0.00005 -0.00284 0.00234 -0.00050 3.13601 D94 -0.00370 -0.00003 -0.00200 0.00156 -0.00044 -0.00414 D95 0.00072 -0.00003 -0.00109 0.00020 -0.00089 -0.00017 D96 -3.14159 0.00000 -0.00034 0.00043 0.00010 -3.14149 D97 3.14093 -0.00005 -0.00193 0.00098 -0.00095 3.13998 D98 -0.00139 -0.00001 -0.00117 0.00121 0.00004 -0.00135 D99 -0.00183 0.00002 0.00133 -0.00119 0.00014 -0.00169 D100 3.13858 0.00004 0.00159 -0.00073 0.00086 3.13944 D101 3.14048 -0.00001 0.00057 -0.00142 -0.00085 3.13964 D102 -0.00230 0.00000 0.00083 -0.00096 -0.00012 -0.00242 D103 0.00109 0.00003 0.00037 0.00066 0.00103 0.00212 D104 3.13912 0.00003 0.00130 -0.00052 0.00078 3.13990 D105 -3.13932 0.00001 0.00011 0.00020 0.00031 -3.13901 D106 -0.00129 0.00001 0.00104 -0.00098 0.00006 -0.00123 Item Value Threshold Converged? Maximum Force 0.011382 0.000450 NO RMS Force 0.002182 0.000300 NO Maximum Displacement 0.585222 0.001800 NO RMS Displacement 0.091047 0.001200 NO Predicted change in Energy=-1.698265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.130446 5.360475 7.708892 2 9 0 -0.428807 7.464009 1.416896 3 9 0 2.909078 10.219492 4.744503 4 8 0 2.646820 5.949454 4.995900 5 1 0 1.710098 5.746503 4.877406 6 7 0 5.338993 5.977062 1.747233 7 7 0 5.000877 8.074970 2.536795 8 7 0 4.775433 7.152516 3.511955 9 7 0 1.854072 7.743206 8.740278 10 7 0 0.006338 9.088867 16.006973 11 6 0 5.328412 7.318984 1.504503 12 6 0 4.982795 5.913811 3.020438 13 6 0 4.372370 7.549499 4.849391 14 6 0 2.841008 7.348043 5.096571 15 6 0 1.967859 8.144943 4.064296 16 6 0 1.130798 7.444528 3.187016 17 6 0 0.381088 8.167297 2.275814 18 6 0 0.390788 9.556599 2.222914 19 6 0 1.233249 10.286211 3.070108 20 6 0 1.986921 9.538709 3.939915 21 6 0 2.491691 7.855818 6.450302 22 6 0 2.149494 7.137210 7.570765 23 6 0 1.708228 5.518098 9.319840 24 6 0 1.614770 6.877160 9.721908 25 6 0 1.266826 7.335309 11.078674 26 6 0 1.156186 6.430771 12.145919 27 6 0 0.832034 6.877695 13.419006 28 6 0 0.611670 8.244540 13.638662 29 6 0 0.718041 9.158034 12.577816 30 6 0 1.044421 8.701666 11.310801 31 6 0 0.277548 8.710429 14.948359 32 1 0 5.578808 7.748119 0.546787 33 1 0 4.870211 5.022396 3.615292 34 1 0 1.068016 6.365717 3.174677 35 1 0 -0.291066 10.041617 1.527770 36 1 0 2.517343 8.929849 6.588737 37 1 0 1.551522 4.638066 9.925218 38 1 0 1.327162 5.373215 11.999753 39 1 0 0.751303 6.174993 14.237250 40 1 0 0.545591 10.212175 12.749250 41 1 0 1.125412 9.402978 10.491775 42 1 0 4.650103 8.589781 4.984382 43 1 0 4.911050 6.935184 5.570261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.110826 0.000000 3 F 5.744904 5.459591 0.000000 4 O 2.823803 4.956070 4.285464 0.000000 5 H 2.888429 4.415866 4.632801 0.965752 0.000000 6 N 6.798259 5.965539 5.734660 4.219289 4.797918 7 N 6.508336 5.577537 3.721367 4.013303 4.661485 8 N 5.274623 5.618756 3.795892 2.860148 3.638352 9 N 2.611044 7.676029 4.817806 4.226862 4.350785 10 N 9.341890 14.686724 11.685352 11.750395 11.744848 11 C 7.249633 5.759712 4.976316 4.610467 5.190507 12 C 5.515766 5.853196 5.080511 3.059494 3.766546 13 C 4.242027 5.902595 3.046488 2.357781 3.215473 14 C 3.358503 4.923936 2.893753 1.415590 1.972794 15 C 4.589420 3.635438 2.377463 2.479727 2.545604 16 C 5.078379 2.359253 3.645336 2.793856 2.465014 17 C 6.360570 1.374149 4.086155 4.177468 3.794048 18 C 7.122488 2.387538 3.624862 5.078448 4.827395 19 C 6.825405 3.668838 2.369906 4.951194 4.909446 20 C 5.628803 4.062727 1.400429 3.799121 3.916165 21 C 2.818028 5.832495 2.944643 2.402826 2.744831 22 C 1.782198 6.680160 4.250316 2.878893 3.062893 23 C 1.672802 8.414868 6.669247 4.445613 4.448302 24 C 2.572642 8.572853 6.133594 4.925536 4.975607 25 C 4.000156 9.810285 7.151030 6.389454 6.416893 26 C 4.667111 10.894572 8.497529 7.319592 7.321633 27 C 6.049233 12.082389 9.525162 8.666244 8.660803 28 C 6.766586 12.290784 9.395987 9.170964 9.176401 29 C 6.334253 11.346855 8.202934 8.455804 8.480509 30 C 5.031576 10.079264 6.992640 7.072505 7.110885 31 C 8.189341 13.607093 10.645229 10.596597 10.595336 32 H 8.299867 6.076944 5.554815 5.623732 6.142283 33 H 4.937425 6.234903 5.668418 2.776506 3.479020 34 H 4.764281 2.556661 4.550324 2.445966 1.922234 35 H 8.122997 2.583666 4.540918 6.115955 5.802821 36 H 3.760966 6.129962 2.284258 3.381811 3.703240 37 H 2.401901 9.181459 7.735314 5.217048 5.170511 38 H 4.365423 10.929396 8.867215 7.150349 7.142395 39 H 6.721974 12.938922 10.541642 9.436440 9.418576 40 H 7.173282 11.701458 8.346383 9.093975 9.124923 41 H 5.009627 9.408966 6.072833 6.666795 6.725534 42 H 4.919353 6.307904 2.396804 3.314303 4.091369 43 H 3.845154 6.785586 3.934012 2.535408 3.484121 6 7 8 9 10 6 N 0.000000 7 N 2.266925 0.000000 8 N 2.193977 1.361132 0.000000 9 N 8.010407 6.963882 6.018192 0.000000 10 N 15.539007 14.402052 13.513668 7.617728 0.000000 11 C 1.363739 1.320765 2.088865 8.037876 15.549232 12 C 1.323604 2.214688 1.348695 6.771423 14.265210 13 C 3.609750 2.453413 1.452167 4.638788 12.079882 14 C 4.397452 3.427230 2.508235 3.795629 11.406257 15 C 4.629583 3.396668 3.028608 4.694587 12.139444 16 C 4.683517 3.974639 3.670724 5.608124 12.973803 17 C 5.445857 4.628076 4.676333 6.643707 13.767152 18 C 6.125692 4.852491 5.163948 6.921390 13.797350 19 C 6.097205 4.401027 4.749983 6.245248 13.049959 20 C 5.359997 3.632520 3.694978 5.126887 12.236788 21 C 5.809966 4.653985 3.787347 2.379754 9.951249 22 C 6.740354 5.860941 4.834225 1.349914 8.920297 23 C 8.410558 7.961710 6.768353 2.303968 7.769464 24 C 8.847341 8.032827 6.973459 1.330751 6.854251 25 C 10.271474 9.351681 8.342601 2.445268 5.380699 26 C 11.217593 10.479518 9.389633 3.715901 4.826527 27 C 12.544086 11.714743 10.666564 4.866637 3.502661 28 C 12.995965 11.939235 11.003619 5.078293 2.586158 29 C 12.197267 10.969859 10.132837 4.244879 3.502917 30 C 10.831835 9.645179 8.783070 2.860379 4.825098 31 C 14.399974 13.295133 12.387470 6.477747 1.156475 32 H 2.152957 2.097849 3.129277 9.000388 16.488402 33 H 2.149602 3.240129 2.134730 6.539525 13.919311 34 H 4.519944 4.335416 3.804964 5.787165 13.160948 35 H 6.947398 5.735024 6.160625 7.867947 14.513564 36 H 6.334100 4.828767 4.210044 2.545030 9.748518 37 H 9.111382 8.848680 7.605656 3.337291 7.693177 38 H 11.026041 10.504438 9.332695 4.064316 5.622140 39 H 13.307389 12.592435 11.497006 5.821691 3.489635 40 H 12.726243 11.345107 10.610405 4.886694 3.487890 41 H 10.293599 8.947879 8.191772 2.520621 5.636346 42 H 4.216634 2.525620 2.061427 4.758281 11.971264 43 H 3.964426 3.241773 2.074187 4.477391 11.731135 11 12 13 14 15 11 C 0.000000 12 C 2.095714 0.000000 13 C 3.486463 2.528470 0.000000 14 C 4.369322 3.309774 1.564210 0.000000 15 C 4.304424 3.893255 2.598577 1.569404 0.000000 16 C 4.523999 4.148340 3.644488 2.565253 1.400311 17 C 5.078442 5.177681 4.789082 3.831325 2.391027 18 C 5.468379 5.915444 5.174923 4.374838 2.805462 19 C 5.293951 5.760161 4.528744 3.914623 2.472467 20 C 4.692970 4.791720 3.236428 2.620369 1.399435 21 C 5.726788 4.662720 2.488715 1.487429 2.459882 22 C 6.851139 5.498162 3.537943 2.577650 3.652922 23 C 8.799342 7.110686 5.586516 4.740031 5.881196 24 C 9.028404 7.561834 5.638955 4.808235 5.808658 25 C 10.400072 8.986894 6.963782 6.185772 7.095665 26 C 11.464559 9.908814 8.052001 7.305705 8.301194 27 C 12.742351 11.237798 9.296429 8.574387 9.508239 28 C 13.051518 11.716899 9.585261 8.873611 9.670452 29 C 12.134904 10.957034 8.698855 7.984490 8.664203 30 C 10.790175 9.592343 7.358842 6.608833 7.326289 31 C 14.428604 13.123861 10.959219 10.270596 11.029041 32 H 1.078923 3.136696 4.472957 5.325049 5.056609 33 H 3.152728 1.077565 2.856062 3.423520 4.286671 34 H 4.674310 3.943793 3.889057 2.793231 2.183297 35 H 6.244342 6.861520 6.244314 5.459081 3.890255 36 H 6.028800 5.282774 2.893409 2.198506 2.700151 37 H 9.610445 7.815187 6.495971 5.685295 6.842655 38 H 11.399398 9.709995 8.070761 7.337956 8.429972 39 H 13.578715 11.991273 10.155457 9.449599 10.433106 40 H 12.557479 11.524517 9.172887 8.487384 9.040172 41 H 10.138013 9.103547 6.768650 6.022811 6.603398 42 H 3.766243 3.335952 1.085148 2.197118 2.870344 43 H 4.105104 2.747717 1.089593 2.163310 3.520486 16 17 18 19 20 16 C 0.000000 17 C 1.383745 0.000000 18 C 2.436792 1.390343 0.000000 19 C 2.845932 2.418032 1.399933 0.000000 20 C 2.384407 2.688625 2.344367 1.372350 0.000000 21 C 3.559526 4.688072 5.017695 4.349276 3.064141 22 C 4.511036 5.676694 6.127480 5.568808 4.356226 23 C 6.454153 7.641849 8.271125 7.875256 6.722096 24 C 6.577305 7.657071 8.056826 7.484225 6.376032 25 C 7.893586 8.886343 9.172027 8.534991 7.505691 26 C 9.016113 10.051630 10.431810 9.861070 8.814074 27 C 10.252033 11.226627 11.520577 10.903148 9.913018 28 C 10.495066 11.365450 11.493024 10.781888 9.880885 29 C 9.554769 10.355016 10.367736 9.588260 8.738897 30 C 8.220933 9.075051 9.151385 8.393775 7.477895 31 C 11.860006 12.684601 12.754050 12.020370 11.171117 32 H 5.181483 5.493772 5.744176 5.629649 5.255585 33 H 4.475863 5.642414 6.524029 6.421251 5.368037 34 H 1.080707 2.127327 3.397973 3.925368 3.390849 35 H 3.394064 2.127072 1.087838 2.182240 3.355680 36 H 3.962372 4.873026 4.896475 3.983637 2.769173 37 H 7.311402 8.505220 9.212207 8.887934 7.747885 38 H 9.055011 10.161542 10.675396 10.192394 9.096571 39 H 11.129394 12.131871 12.486373 11.909636 10.903048 40 H 9.971894 10.672462 10.547867 9.703821 8.951837 41 H 7.562742 8.341640 8.302852 7.474816 6.609652 42 H 4.114321 5.073394 5.167419 4.268163 3.013954 43 H 4.497732 5.735159 6.205588 5.568337 4.241097 21 22 23 24 25 21 C 0.000000 22 C 1.374385 0.000000 23 C 3.783252 2.423944 0.000000 24 C 3.525644 2.231808 1.420367 0.000000 25 C 4.815917 3.622675 2.567215 1.473697 0.000000 26 C 6.021161 4.734738 3.020670 2.507069 1.403368 27 C 7.230077 6.000414 4.406742 3.779049 2.423965 28 C 7.440302 6.356921 5.223806 4.268126 2.794542 29 C 6.510609 5.585996 4.984377 3.763340 2.422997 30 C 5.141449 4.201973 3.813092 2.485700 1.403665 31 C 8.823251 7.772264 6.627070 5.697792 4.224226 32 H 6.662836 7.840260 9.844838 10.032697 11.387900 33 H 4.660785 5.245999 6.541080 7.164412 8.604419 34 H 3.870009 4.592427 6.236293 6.589897 7.965727 35 H 6.062407 7.135104 9.229071 8.988320 10.048428 36 H 1.083220 2.076836 4.444506 3.852911 4.926042 37 H 4.828341 3.485217 1.079581 2.249194 2.947310 38 H 6.189979 4.837751 2.710744 2.744658 2.168372 39 H 8.154182 6.879158 5.052538 4.650477 3.404218 40 H 7.001176 6.232545 5.928485 4.629284 3.404021 41 H 4.538054 3.835981 4.099439 2.685503 2.153997 42 H 2.710418 3.879740 6.073389 5.881366 7.082419 43 H 2.734106 3.415996 5.130843 5.301415 6.616879 26 27 28 29 30 26 C 0.000000 27 C 1.387647 0.000000 28 C 2.411335 1.401812 0.000000 29 C 2.795795 2.433216 1.403987 0.000000 30 C 2.422163 2.795801 2.411467 1.385685 0.000000 31 C 3.717865 2.450570 1.429684 2.452317 3.717526 32 H 12.483383 13.747127 14.011284 13.052225 11.718956 33 H 9.410053 10.763912 11.357170 10.708448 9.348506 34 H 8.971911 10.259828 10.641109 9.815220 8.464853 35 H 11.308308 12.356102 12.276731 11.131152 9.964271 36 H 6.243429 7.328313 7.335031 6.257685 4.951713 37 H 2.881249 4.211906 5.261144 5.306701 4.323174 38 H 1.081213 2.126708 3.382670 3.876859 3.410744 39 H 2.145465 1.081587 2.158895 3.413702 3.877382 40 H 3.877609 3.413119 2.160326 1.081823 2.144669 41 H 3.401639 3.877087 3.392463 2.139513 1.081296 42 H 8.255688 9.415506 9.556395 8.569963 7.282654 43 H 7.588987 8.845590 9.235701 8.463346 7.143185 31 32 33 34 35 31 C 0.000000 32 H 15.376433 0.000000 33 H 12.772335 4.165020 0.000000 34 H 12.030881 5.400378 4.056518 0.000000 35 H 13.498429 6.377921 7.495940 4.251076 0.000000 36 H 8.657257 6.875625 5.444773 4.509006 5.893775 37 H 6.590834 10.669884 7.139788 6.984866 10.154340 38 H 4.575256 12.445364 9.109086 8.884491 11.579079 39 H 2.675548 14.601655 11.450759 11.068749 13.325472 40 H 2.676409 13.427768 11.360692 10.331535 11.253920 41 H 4.589077 11.021529 8.972126 7.922637 9.097674 42 H 10.881848 4.611198 3.827413 4.588338 6.202512 43 H 10.609880 5.132451 2.735384 4.564212 7.283796 36 37 38 39 40 36 H 0.000000 37 H 5.521260 0.000000 38 H 6.583712 2.212346 0.000000 39 H 8.319127 4.647162 2.445579 0.000000 40 H 6.594247 6.329119 4.958642 4.307586 0.000000 41 H 4.170735 4.817358 4.307399 4.958671 2.467222 42 H 2.690403 7.044793 8.402598 10.327023 8.931537 43 H 3.278081 5.960606 7.524783 9.643552 9.018525 41 42 43 41 H 0.000000 42 H 6.589091 0.000000 43 H 6.681495 1.774553 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3032389 0.0580965 0.0547196 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2786.0694852691 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.20D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.33D-07 NBFU= 753 Lowest energy guess from the checkpoint file: "/tmp/Gau-49845.chk" B after Tr= 0.020197 -0.001364 0.001626 Rot= 0.999999 -0.000137 -0.000353 -0.001081 Ang= -0.13 deg. B after Tr= -0.004370 -0.004983 0.002199 Rot= 1.000000 0.000382 -0.000268 0.000323 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 38106288. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 925. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1794 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 925. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1777 1240. Error on total polarization charges = 0.02611 SCF Done: E(RB3LYP) = -1755.13471245 A.U. after 17 cycles NFock= 17 Conv=0.23D-08 -V/T= 2.0034 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 -0.001239605 -0.001749853 -0.003027865 2 9 0.000986536 0.001266595 0.001078301 3 9 0.000489325 -0.001392820 0.002133125 4 8 -0.000407028 -0.001323351 0.000988734 5 1 0.000186383 0.000076724 0.000052865 6 7 -0.001158939 0.002354122 0.001792642 7 7 -0.000615215 -0.002645339 -0.001331735 8 7 -0.000791125 0.000681413 0.003973174 9 7 -0.000644866 -0.000031331 0.000803567 10 7 0.000244375 -0.000305555 -0.000774032 11 6 0.001761220 0.001535937 -0.003616682 12 6 0.000445735 -0.001163837 -0.000088217 13 6 0.000111917 -0.000726477 -0.001146524 14 6 0.000397411 0.002275550 -0.001742976 15 6 -0.000101165 -0.000390443 0.000972867 16 6 -0.000420077 0.000197935 0.000571841 17 6 -0.000752622 -0.000770984 -0.000722257 18 6 -0.000524683 0.001796454 -0.000526056 19 6 -0.000842707 -0.005411224 -0.000372892 20 6 0.001699993 0.001657696 -0.000540189 21 6 0.000158903 0.000581888 0.000414492 22 6 0.001328672 0.001533832 0.000512709 23 6 0.001362577 0.000459854 0.002439844 24 6 -0.001006558 0.000112019 -0.001422542 25 6 0.000201648 -0.000680368 -0.000431473 26 6 -0.000217448 0.001013109 0.000240278 27 6 0.000128475 0.000266613 -0.001083732 28 6 -0.000089490 0.000424888 0.000506730 29 6 0.000206015 -0.001098608 -0.000273424 30 6 -0.000103415 0.000285461 0.000467843 31 6 -0.000361173 0.000373958 0.001026091 32 1 0.000163835 0.000220981 -0.000523025 33 1 -0.000194568 -0.000232456 0.000145746 34 1 0.000053562 -0.000187521 -0.000969187 35 1 0.000005613 0.000331847 -0.000021753 36 1 -0.000299309 0.000732060 -0.000371145 37 1 -0.000058792 0.000015864 0.000271677 38 1 0.000192286 -0.000511713 -0.000128391 39 1 -0.000049229 -0.000134269 0.000369152 40 1 -0.000080893 0.000321011 0.000220128 41 1 0.000151370 -0.000067547 -0.000336513 42 1 -0.000231885 0.000444311 -0.000116188 43 1 -0.000085060 -0.000136427 0.000584997 ------------------------------------------------------------------- Cartesian Forces: Max 0.005411224 RMS 0.001130573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005502858 RMS 0.000913821 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -8.06D-04 DEPred=-1.70D-03 R= 4.74D-01 Trust test= 4.74D-01 RLast= 2.42D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00731 0.01000 0.01067 0.01089 Eigenvalues --- 0.01361 0.01392 0.01502 0.01513 0.01616 Eigenvalues --- 0.01691 0.01712 0.01757 0.01772 0.01907 Eigenvalues --- 0.01984 0.02051 0.02055 0.02109 0.02114 Eigenvalues --- 0.02121 0.02156 0.02157 0.02165 0.02184 Eigenvalues --- 0.02189 0.02192 0.02204 0.02214 0.02278 Eigenvalues --- 0.02288 0.02327 0.02424 0.02439 0.02481 Eigenvalues --- 0.02520 0.03086 0.04309 0.05442 0.06619 Eigenvalues --- 0.06869 0.07395 0.09455 0.11766 0.12827 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16020 0.16055 Eigenvalues --- 0.16227 0.17109 0.18992 0.22002 0.22068 Eigenvalues --- 0.22150 0.22978 0.23501 0.23589 0.23703 Eigenvalues --- 0.23791 0.24090 0.24721 0.24971 0.24986 Eigenvalues --- 0.24994 0.24997 0.25000 0.25000 0.25094 Eigenvalues --- 0.25708 0.26567 0.26971 0.28079 0.33215 Eigenvalues --- 0.34346 0.34603 0.35007 0.35161 0.35167 Eigenvalues --- 0.35237 0.35516 0.35542 0.35572 0.35701 Eigenvalues --- 0.35731 0.36014 0.36035 0.36130 0.37760 Eigenvalues --- 0.38660 0.40665 0.41006 0.41422 0.42148 Eigenvalues --- 0.42205 0.43404 0.44541 0.45161 0.45261 Eigenvalues --- 0.45867 0.46334 0.46441 0.47027 0.47886 Eigenvalues --- 0.48093 0.48714 0.50102 0.50760 0.51980 Eigenvalues --- 0.52784 0.53534 0.54153 0.54377 0.55053 Eigenvalues --- 0.59086 0.62571 1.30782 RFO step: Lambda=-3.66654562D-04 EMin= 2.36522882D-03 Quartic linear search produced a step of -0.29804. Iteration 1 RMS(Cart)= 0.03202299 RMS(Int)= 0.00024152 Iteration 2 RMS(Cart)= 0.00049910 RMS(Int)= 0.00003850 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36787 0.00132 0.00355 0.00067 0.00421 3.37207 R2 3.16114 0.00201 0.01107 -0.00366 0.00739 3.16853 R3 2.59676 -0.00190 -0.00669 0.00249 -0.00420 2.59257 R4 2.64643 0.00087 -0.01115 0.00958 -0.00158 2.64485 R5 1.82501 -0.00021 0.00007 -0.00014 -0.00007 1.82493 R6 2.67508 0.00119 0.00412 -0.00168 0.00244 2.67751 R7 2.57709 -0.00033 0.00023 -0.00070 -0.00048 2.57662 R8 2.50125 0.00085 -0.00087 0.00063 -0.00024 2.50101 R9 2.57217 0.00202 0.00166 0.00054 0.00219 2.57436 R10 2.49588 -0.00006 -0.00048 0.00031 -0.00017 2.49572 R11 2.54866 0.00016 0.00122 -0.00012 0.00110 2.54977 R12 2.74420 -0.00064 -0.00174 0.00001 -0.00174 2.74246 R13 2.55097 -0.00006 -0.00431 0.00337 -0.00093 2.55004 R14 2.51475 -0.00089 0.00511 -0.00444 0.00069 2.51545 R15 2.18542 -0.00087 -0.00016 -0.00038 -0.00054 2.18489 R16 2.03887 0.00059 0.00044 0.00060 0.00105 2.03992 R17 2.03630 0.00029 0.00035 0.00032 0.00066 2.03697 R18 2.95593 -0.00047 -0.00253 0.00078 -0.00175 2.95418 R19 2.05063 0.00035 0.00063 0.00024 0.00087 2.05150 R20 2.05903 0.00042 0.00058 0.00050 0.00108 2.06012 R21 2.96574 -0.00287 0.00357 -0.00918 -0.00561 2.96013 R22 2.81083 0.00005 -0.00279 0.00284 0.00005 2.81089 R23 2.64621 0.00093 -0.00082 0.00231 0.00155 2.64775 R24 2.64455 -0.00295 -0.00033 -0.00343 -0.00378 2.64077 R25 2.61490 0.00076 0.00102 0.00051 0.00159 2.61649 R26 2.04224 0.00020 0.00042 0.00019 0.00061 2.04285 R27 2.62737 -0.00016 0.00388 -0.00375 0.00014 2.62751 R28 2.64549 -0.00151 -0.01019 0.00546 -0.00478 2.64071 R29 2.05572 0.00016 -0.00056 0.00083 0.00027 2.05599 R30 2.59337 -0.00130 -0.00508 0.00234 -0.00280 2.59056 R31 2.59721 -0.00063 0.00329 -0.00271 0.00058 2.59779 R32 2.04699 0.00067 -0.00003 0.00065 0.00062 2.04761 R33 2.68410 -0.00020 -0.00840 0.00574 -0.00265 2.68145 R34 2.04011 0.00015 -0.00017 0.00050 0.00032 2.04044 R35 2.78488 -0.00026 0.00062 -0.00084 -0.00022 2.78466 R36 2.65198 -0.00038 -0.00004 -0.00053 -0.00057 2.65141 R37 2.65254 0.00009 0.00037 -0.00045 -0.00008 2.65246 R38 2.62227 -0.00013 -0.00073 0.00061 -0.00012 2.62216 R39 2.04320 0.00055 0.00072 0.00061 0.00132 2.04452 R40 2.64904 0.00000 0.00066 -0.00073 -0.00007 2.64897 R41 2.04390 0.00037 0.00045 0.00049 0.00094 2.04485 R42 2.65315 -0.00023 -0.00027 -0.00023 -0.00050 2.65265 R43 2.70171 0.00028 -0.00035 0.00094 0.00060 2.70231 R44 2.61857 0.00007 -0.00011 0.00049 0.00038 2.61895 R45 2.04435 0.00036 0.00048 0.00041 0.00089 2.04524 R46 2.04335 0.00022 0.00011 0.00050 0.00062 2.04397 A1 1.55419 -0.00093 -0.00291 0.00140 -0.00172 1.55248 A2 1.92773 -0.00006 -0.00182 0.00073 -0.00110 1.92664 A3 1.78866 0.00276 0.00380 0.00223 0.00603 1.79469 A4 1.78556 0.00283 0.00386 0.00260 0.00645 1.79201 A5 1.91334 -0.00173 -0.00241 -0.00140 -0.00382 1.90952 A6 2.11827 0.00046 -0.00055 0.00053 -0.00001 2.11826 A7 2.25158 0.00127 0.00293 0.00086 0.00380 2.25538 A8 1.96739 -0.00024 -0.00163 0.00159 -0.00016 1.96723 A9 2.01091 -0.00317 -0.00442 -0.00288 -0.00732 2.00359 A10 2.15026 0.00157 0.00213 0.00152 0.00364 2.15390 A11 2.12195 0.00160 0.00230 0.00145 0.00374 2.12570 A12 1.92628 -0.00069 -0.00083 -0.00049 -0.00132 1.92496 A13 2.21263 0.00038 0.00108 -0.00060 0.00048 2.21311 A14 2.14425 0.00031 -0.00025 0.00110 0.00086 2.14511 A15 1.96282 0.00024 0.00203 -0.00039 0.00164 1.96446 A16 1.88137 -0.00027 -0.00112 -0.00293 -0.00406 1.87731 A17 1.89439 0.00047 0.00284 0.00320 0.00604 1.90043 A18 1.93304 -0.00041 -0.00188 -0.00313 -0.00502 1.92802 A19 1.88267 -0.00016 -0.00060 0.00165 0.00105 1.88372 A20 1.90885 0.00015 -0.00127 0.00182 0.00056 1.90941 A21 1.82379 0.00028 0.00113 0.00339 0.00455 1.82834 A22 1.95906 0.00107 -0.00120 0.00471 0.00352 1.96257 A23 1.94957 -0.00012 -0.00083 -0.00071 -0.00152 1.94806 A24 1.95556 -0.00075 -0.00462 -0.00078 -0.00540 1.95016 A25 1.90685 0.00039 0.00573 -0.00425 0.00147 1.90833 A26 1.86986 -0.00085 -0.00009 -0.00250 -0.00261 1.86725 A27 2.08365 0.00470 0.00190 0.00749 0.00937 2.09302 A28 2.16108 -0.00550 -0.00684 -0.00536 -0.01222 2.14886 A29 2.03826 0.00081 0.00469 -0.00218 0.00259 2.04085 A30 2.06594 -0.00058 0.00364 -0.00300 0.00079 2.06672 A31 2.14264 0.00098 -0.00193 0.00407 0.00208 2.14473 A32 2.07421 -0.00040 -0.00196 -0.00113 -0.00315 2.07106 A33 2.05285 0.00045 0.00176 -0.00010 0.00160 2.05445 A34 2.08489 -0.00041 0.00140 -0.00269 -0.00135 2.08354 A35 2.14506 -0.00004 -0.00319 0.00279 -0.00029 2.14477 A36 2.09666 -0.00155 -0.01134 0.00386 -0.00748 2.08918 A37 2.05495 0.00107 0.00648 -0.00142 0.00507 2.06003 A38 2.13121 0.00048 0.00470 -0.00235 0.00237 2.13358 A39 2.01548 0.00266 0.02428 -0.01053 0.01361 2.02909 A40 2.02869 -0.00224 0.00835 -0.00946 -0.00110 2.02759 A41 2.04990 0.00357 0.01043 0.00063 0.01107 2.06097 A42 2.20351 -0.00129 -0.01871 0.00926 -0.00953 2.19398 A43 2.24203 -0.00086 -0.00095 -0.00201 -0.00297 2.23905 A44 2.03670 0.00006 0.00217 -0.00139 0.00077 2.03748 A45 2.00439 0.00080 -0.00120 0.00346 0.00226 2.00664 A46 1.95849 0.00056 0.00235 -0.00173 0.00049 1.95898 A47 2.19827 -0.00096 -0.00181 -0.00013 -0.00192 2.19635 A48 2.12477 0.00042 -0.00038 0.00254 0.00218 2.12694 A49 1.95992 -0.00007 -0.00075 0.00006 -0.00089 1.95903 A50 2.09422 0.00028 -0.00060 0.00206 0.00141 2.09563 A51 2.22899 -0.00020 0.00133 -0.00190 -0.00061 2.22838 A52 1.98457 0.00070 0.00295 -0.00069 0.00216 1.98673 A53 2.11678 -0.00055 -0.00425 0.00182 -0.00240 2.11438 A54 2.18171 -0.00015 0.00133 -0.00100 0.00035 2.18206 A55 2.11575 0.00039 0.00034 0.00152 0.00187 2.11762 A56 2.08551 -0.00006 0.00096 -0.00124 -0.00028 2.08523 A57 2.08192 -0.00033 -0.00130 -0.00028 -0.00159 2.08034 A58 2.10427 0.00016 0.00076 0.00007 0.00084 2.10511 A59 2.11200 -0.00016 -0.00101 0.00004 -0.00096 2.11104 A60 2.06689 -0.00000 0.00024 -0.00012 0.00012 2.06701 A61 2.08808 0.00036 0.00071 0.00060 0.00131 2.08939 A62 2.09700 -0.00004 0.00000 0.00036 0.00036 2.09736 A63 2.09811 -0.00033 -0.00071 -0.00096 -0.00167 2.09643 A64 2.09914 -0.00059 -0.00149 -0.00099 -0.00248 2.09667 A65 2.09211 0.00025 0.00044 0.00049 0.00094 2.09305 A66 2.09193 0.00034 0.00104 0.00050 0.00154 2.09347 A67 2.08799 0.00033 0.00084 0.00073 0.00158 2.08957 A68 2.09691 -0.00034 -0.00063 -0.00114 -0.00177 2.09515 A69 2.09828 0.00000 -0.00021 0.00040 0.00019 2.09847 A70 2.10496 0.00005 0.00048 -0.00014 0.00034 2.10530 A71 2.08773 -0.00033 -0.00117 -0.00079 -0.00195 2.08578 A72 2.09049 0.00027 0.00069 0.00092 0.00161 2.09210 A73 3.14315 -0.00006 0.00116 0.00216 0.00332 3.14647 A74 3.14065 0.00007 0.00044 0.00198 0.00242 3.14306 D1 0.01224 -0.00094 -0.00886 -0.02670 -0.03556 -0.02332 D2 3.09247 -0.00040 -0.00566 -0.01411 -0.01980 3.07267 D3 -0.01809 0.00099 0.00871 0.02794 0.03666 0.01857 D4 3.13431 0.00024 0.00050 0.00834 0.00878 -3.14009 D5 -2.85362 0.00022 0.00246 0.00102 0.00347 -2.85015 D6 -0.73058 0.00008 -0.00309 0.00486 0.00179 -0.72879 D7 1.37006 -0.00035 -0.00462 0.00443 -0.00019 1.36986 D8 0.00716 -0.00037 -0.00228 -0.00694 -0.00921 -0.00204 D9 3.13629 -0.00000 -0.00039 0.00123 0.00084 3.13714 D10 -0.00357 0.00014 0.00052 0.00232 0.00284 -0.00073 D11 -3.13829 0.00003 -0.00056 0.00008 -0.00048 -3.13877 D12 0.00479 -0.00030 -0.00247 -0.00635 -0.00884 -0.00405 D13 -3.13493 -0.00019 0.00129 -0.00504 -0.00374 -3.13867 D14 -0.00751 0.00043 0.00298 0.00834 0.01132 0.00381 D15 -3.13686 0.00006 0.00113 0.00032 0.00145 -3.13542 D16 -0.00072 0.00010 0.00126 0.00258 0.00384 0.00311 D17 3.13432 0.00021 0.00229 0.00471 0.00700 3.14132 D18 3.13881 -0.00002 -0.00293 0.00114 -0.00179 3.13702 D19 -0.00934 0.00009 -0.00190 0.00327 0.00138 -0.00796 D20 1.77987 -0.00045 -0.00133 -0.01245 -0.01378 1.76609 D21 -0.35594 0.00009 0.00051 -0.00623 -0.00572 -0.36166 D22 -2.42173 -0.00019 0.00109 -0.00851 -0.00742 -2.42915 D23 -1.35945 -0.00031 0.00329 -0.01086 -0.00756 -1.36702 D24 2.78793 0.00023 0.00513 -0.00464 0.00050 2.78842 D25 0.72213 -0.00005 0.00572 -0.00692 -0.00120 0.72093 D26 -0.00247 0.00062 0.00646 0.01775 0.02420 0.02173 D27 -3.08565 0.00016 0.00347 0.00587 0.00931 -3.07634 D28 -0.01146 0.00012 0.00020 0.00359 0.00377 -0.00768 D29 -3.13638 -0.00015 -0.00282 -0.00423 -0.00708 3.13972 D30 1.11586 0.00077 0.01031 0.02606 0.03637 1.15223 D31 -1.00948 -0.00029 0.01359 0.01862 0.03222 -0.97726 D32 -3.07883 0.00098 0.01288 0.02498 0.03784 -3.04099 D33 -3.06098 0.00031 0.00894 0.01983 0.02877 -3.03221 D34 1.09686 -0.00076 0.01222 0.01239 0.02462 1.12149 D35 -0.97248 0.00051 0.01150 0.01875 0.03024 -0.94224 D36 -0.97254 0.00015 0.00593 0.02123 0.02716 -0.94538 D37 -3.09789 -0.00091 0.00921 0.01380 0.02301 -3.07488 D38 1.11595 0.00035 0.00850 0.02015 0.02863 1.14458 D39 -0.00409 -0.00059 0.00151 -0.00824 -0.00673 -0.01082 D40 -3.12347 -0.00054 0.00990 -0.00550 0.00443 -3.11905 D41 2.04177 -0.00002 -0.00089 -0.00133 -0.00224 2.03952 D42 -1.07761 0.00003 0.00750 0.00141 0.00892 -1.06870 D43 -2.15031 -0.00053 0.00337 -0.00861 -0.00525 -2.15556 D44 1.01350 -0.00048 0.01176 -0.00587 0.00591 1.01940 D45 0.11503 -0.00022 0.00334 -0.00828 -0.00494 0.11010 D46 -3.04024 -0.00003 0.00565 -0.00278 0.00286 -3.03737 D47 -1.89404 -0.00073 -0.00105 -0.00944 -0.01050 -1.90454 D48 1.23387 -0.00054 0.00125 -0.00394 -0.00270 1.23117 D49 2.26711 0.00046 0.00127 -0.00456 -0.00328 2.26383 D50 -0.88816 0.00065 0.00357 0.00094 0.00452 -0.88364 D51 -3.12958 0.00003 0.00220 0.00175 0.00404 -3.12554 D52 -0.01856 -0.00029 -0.00483 -0.00082 -0.00560 -0.02416 D53 -0.00866 -0.00010 -0.00593 -0.00085 -0.00664 -0.01529 D54 3.10236 -0.00042 -0.01296 -0.00342 -0.01628 3.08608 D55 0.06839 -0.00086 -0.00079 -0.01369 -0.01441 0.05398 D56 -3.12486 0.00014 0.00118 -0.00365 -0.00237 -3.12722 D57 -3.05152 -0.00086 0.00747 -0.01113 -0.00365 -3.05517 D58 0.03842 0.00014 0.00944 -0.00109 0.00840 0.04681 D59 3.13479 -0.00005 -0.00165 0.00411 0.00251 3.13731 D60 -0.03708 -0.00000 -0.00243 0.00371 0.00138 -0.03571 D61 0.02256 0.00023 0.00511 0.00649 0.01165 0.03421 D62 3.13386 0.00028 0.00433 0.00609 0.01051 -3.13881 D63 -3.11586 0.00004 0.00593 -0.00469 0.00132 -3.11454 D64 0.05398 0.00005 0.01047 -0.00789 0.00262 0.05659 D65 0.05655 -0.00002 0.00672 -0.00432 0.00242 0.05898 D66 -3.05680 -0.00001 0.01126 -0.00752 0.00372 -3.05308 D67 -0.02698 0.00005 -0.00322 0.00219 -0.00107 -0.02806 D68 3.08510 0.00004 -0.00794 0.00555 -0.00239 3.08271 D69 3.06919 0.00074 -0.00292 0.01030 0.00746 3.07665 D70 -0.02018 -0.00012 -0.00485 0.00042 -0.00446 -0.02465 D71 0.06802 -0.00046 -0.00541 -0.00630 -0.01170 0.05631 D72 -3.14039 0.00013 -0.00186 0.00726 0.00541 -3.13498 D73 -3.06011 -0.00065 -0.00769 -0.01168 -0.01938 -3.07949 D74 0.01467 -0.00005 -0.00413 0.00187 -0.00226 0.01241 D75 0.02117 -0.00086 -0.00719 -0.02470 -0.03189 -0.01072 D76 -3.13782 -0.00058 -0.00406 -0.01651 -0.02058 3.12479 D77 -3.13225 -0.00004 0.00182 -0.00320 -0.00140 -3.13365 D78 -0.00805 0.00024 0.00495 0.00499 0.00991 0.00186 D79 -3.02019 0.00013 0.00456 0.00047 0.00503 -3.01516 D80 0.11890 0.00011 0.00494 -0.00025 0.00468 0.12358 D81 0.14003 -0.00018 0.00118 -0.00828 -0.00711 0.13293 D82 -3.00406 -0.00020 0.00155 -0.00900 -0.00745 -3.01152 D83 3.13791 0.00004 0.00142 0.00007 0.00150 3.13941 D84 0.00370 0.00005 0.00214 -0.00002 0.00213 0.00582 D85 -0.00118 0.00005 0.00105 0.00079 0.00184 0.00066 D86 -3.13540 0.00006 0.00177 0.00071 0.00247 -3.13293 D87 -3.13984 -0.00003 -0.00107 -0.00012 -0.00119 -3.14103 D88 0.00556 -0.00004 -0.00161 0.00003 -0.00158 0.00398 D89 -0.00070 -0.00004 -0.00070 -0.00083 -0.00153 -0.00223 D90 -3.13848 -0.00005 -0.00124 -0.00068 -0.00192 -3.14040 D91 0.00160 -0.00003 -0.00056 -0.00026 -0.00082 0.00078 D92 -3.13854 -0.00001 -0.00016 -0.00010 -0.00026 -3.13881 D93 3.13601 -0.00004 -0.00127 -0.00018 -0.00144 3.13456 D94 -0.00414 -0.00002 -0.00087 -0.00001 -0.00088 -0.00502 D95 -0.00017 -0.00001 -0.00028 -0.00024 -0.00052 -0.00069 D96 -3.14149 -0.00001 -0.00020 -0.00011 -0.00031 3.14139 D97 3.13998 -0.00003 -0.00068 -0.00040 -0.00108 3.13890 D98 -0.00135 -0.00002 -0.00059 -0.00027 -0.00087 -0.00221 D99 -0.00169 0.00002 0.00062 0.00021 0.00083 -0.00086 D100 3.13944 0.00002 0.00054 0.00024 0.00077 3.14021 D101 3.13964 0.00002 0.00054 0.00008 0.00062 3.14025 D102 -0.00242 0.00002 0.00045 0.00011 0.00056 -0.00186 D103 0.00212 0.00000 -0.00012 0.00033 0.00021 0.00233 D104 3.13990 0.00001 0.00042 0.00018 0.00059 3.14049 D105 -3.13901 0.00001 -0.00004 0.00030 0.00027 -3.13874 D106 -0.00123 0.00002 0.00050 0.00015 0.00065 -0.00058 Item Value Threshold Converged? Maximum Force 0.005503 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.188461 0.001800 NO RMS Displacement 0.031933 0.001200 NO Predicted change in Energy=-3.631787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.093432 5.346775 7.711400 2 9 0 -0.416739 7.471072 1.410652 3 9 0 2.942742 10.170292 4.765586 4 8 0 2.641906 5.920434 5.015791 5 1 0 1.704204 5.721811 4.898043 6 7 0 5.317986 6.042118 1.699715 7 7 0 4.976394 8.109521 2.549955 8 7 0 4.766364 7.160253 3.504220 9 7 0 1.841083 7.734360 8.742755 10 7 0 0.007758 9.122154 16.003938 11 6 0 5.305958 7.389763 1.492827 12 6 0 4.973651 5.937261 2.973302 13 6 0 4.372437 7.520049 4.853846 14 6 0 2.842520 7.320177 5.105367 15 6 0 1.975809 8.116003 4.071349 16 6 0 1.135238 7.427161 3.186984 17 6 0 0.397617 8.160465 2.273059 18 6 0 0.423796 9.549731 2.222878 19 6 0 1.274854 10.257462 3.075850 20 6 0 2.019578 9.507366 3.948788 21 6 0 2.493394 7.838483 6.455182 22 6 0 2.141907 7.125447 7.576707 23 6 0 1.709815 5.511019 9.335356 24 6 0 1.604377 6.870627 9.727542 25 6 0 1.260219 7.335615 11.082822 26 6 0 1.157199 6.439368 12.157403 27 6 0 0.834705 6.893841 13.428170 28 6 0 0.608741 8.260878 13.640599 29 6 0 0.709162 9.165998 12.572372 30 6 0 1.033612 8.702529 11.307219 31 6 0 0.275866 8.734101 14.948328 32 1 0 5.546834 7.847848 0.545511 33 1 0 4.866941 5.026885 3.540518 34 1 0 1.065479 6.348642 3.163468 35 1 0 -0.249830 10.049102 1.529655 36 1 0 2.520364 8.913706 6.586516 37 1 0 1.558092 4.634111 9.946811 38 1 0 1.333799 5.381074 12.018254 39 1 0 0.759687 6.196627 14.252291 40 1 0 0.533153 10.221008 12.737717 41 1 0 1.110609 9.397755 10.482209 42 1 0 4.650549 8.557649 5.010640 43 1 0 4.913736 6.889457 5.559404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.107252 0.000000 3 F 5.715370 5.461455 0.000000 4 O 2.810020 4.975623 4.267833 0.000000 5 H 2.864808 4.440745 4.619578 0.965713 0.000000 6 N 6.857230 5.917140 5.664201 4.262930 4.836458 7 N 6.525698 5.549010 3.645756 4.040084 4.682083 8 N 5.304114 5.598589 3.738580 2.887095 3.659054 9 N 2.613032 7.676380 4.792211 4.221600 4.341762 10 N 9.347177 14.692525 11.662473 11.744323 11.738022 11 C 7.291417 5.723865 4.901743 4.654823 5.229741 12 C 5.576191 5.818141 5.025477 3.099851 3.800043 13 C 4.252363 5.898661 3.012575 2.362145 3.217931 14 C 3.353633 4.929144 2.872047 1.416880 1.973200 15 C 4.575197 3.635868 2.374243 2.481165 2.547420 16 C 5.071141 2.359220 3.644698 2.807990 2.481867 17 C 6.353597 1.371928 4.090203 4.192511 3.813757 18 C 7.111708 2.384751 3.632568 5.088435 4.842409 19 C 6.802443 3.660375 2.375849 4.943886 4.906817 20 C 5.610100 4.065006 1.399594 3.793662 3.915479 21 C 2.818982 5.835337 2.914443 2.402668 2.743684 22 C 1.784423 6.684786 4.220760 2.874082 3.055654 23 C 1.676715 8.435934 6.641666 4.437912 4.442321 24 C 2.574127 8.579983 6.107374 4.917309 4.965260 25 C 4.002026 9.817404 7.125570 6.381274 6.407260 26 C 4.673033 10.910287 8.470355 7.312747 7.315218 27 C 6.054689 12.096282 9.498384 8.659192 8.654059 28 C 6.771389 12.298253 9.373328 9.165083 9.169471 29 C 6.334960 11.345679 8.181894 8.448142 8.470411 30 C 5.031323 10.077800 6.970801 7.064611 7.100134 31 C 8.194551 13.614097 10.623705 10.591042 10.588781 32 H 8.338543 6.037767 5.475771 5.668944 6.183071 33 H 5.019057 6.199005 5.626541 2.815251 3.511225 34 H 4.769078 2.555227 4.549275 2.469734 1.951829 35 H 8.112750 2.586166 4.547357 6.128717 5.821488 36 H 3.764389 6.123507 2.252376 3.382546 3.702060 37 H 2.406563 9.209470 7.707895 5.210014 5.166672 38 H 4.373467 10.952338 8.838919 7.143986 7.137976 39 H 6.729367 12.958236 10.514433 9.430374 9.413794 40 H 7.173317 11.694736 8.328478 9.086799 9.114528 41 H 5.005373 9.398833 6.052545 6.657203 6.711768 42 H 4.913517 6.310149 2.361625 3.315052 4.090917 43 H 3.868471 6.779704 3.908816 2.528978 3.478777 6 7 8 9 10 6 N 0.000000 7 N 2.261360 0.000000 8 N 2.193343 1.362294 0.000000 9 N 8.034734 6.951380 6.027364 0.000000 10 N 15.565859 14.377845 13.518001 7.616550 0.000000 11 C 1.363486 1.320676 2.095123 8.042733 15.544917 12 C 1.323475 2.213130 1.349278 6.806551 14.303885 13 C 3.609278 2.453600 1.451249 4.645136 12.080634 14 C 4.399981 3.421492 2.508072 3.795394 11.404466 15 C 4.593017 3.364252 3.003713 4.688905 12.135577 16 C 4.650344 3.952961 3.654717 5.608848 12.977616 17 C 5.387593 4.587424 4.647810 6.642448 13.770035 18 C 6.044018 4.786160 5.119506 6.914699 13.793967 19 C 6.000817 4.311800 4.686881 6.229002 13.039552 20 C 5.286376 3.557170 3.640249 5.114443 12.227938 21 C 5.815472 4.635681 3.786101 2.381038 9.950123 22 C 6.767579 5.854139 4.845011 1.349421 8.919622 23 C 8.461914 7.966455 6.787091 2.304702 7.772212 24 C 8.883881 8.026401 6.986543 1.331117 6.856509 25 C 10.304431 9.339095 8.352186 2.443832 5.383100 26 C 11.262025 10.472761 9.403368 3.715445 4.828497 27 C 12.584987 11.703291 10.677719 4.865427 3.504826 28 C 13.026305 11.920641 11.011057 5.077871 2.586184 29 C 12.215341 10.944142 10.134855 4.242264 3.502790 30 C 10.850704 9.622206 8.786287 2.857593 4.825726 31 C 14.428982 13.274212 12.393917 6.477541 1.156192 32 H 2.155277 2.100398 3.136220 8.996681 16.470221 33 H 2.150046 3.239728 2.136045 6.599204 13.989986 34 H 4.507810 4.332706 3.804126 5.800880 13.179105 35 H 6.861882 5.667133 6.116090 7.858673 14.506221 36 H 6.320880 4.792975 4.197578 2.549832 9.749076 37 H 9.172453 8.858710 7.627672 3.337871 7.696418 38 H 11.080748 10.505313 9.350762 4.064995 5.624922 39 H 13.355490 12.585088 11.510997 5.821429 3.491759 40 H 12.735589 11.313321 10.608758 4.884037 3.485932 41 H 10.300220 8.917650 8.189218 2.515189 5.637528 42 H 4.211365 2.522293 2.058016 4.743372 11.946831 43 H 3.972229 3.247963 2.078179 4.504307 11.753376 11 12 13 14 15 11 C 0.000000 12 C 2.100475 0.000000 13 C 3.490686 2.530439 0.000000 14 C 4.373078 3.316606 1.563285 0.000000 15 C 4.273885 3.865189 2.590616 1.566436 0.000000 16 C 4.501830 4.122970 3.642323 2.570301 1.401130 17 C 5.029369 5.135471 4.782237 3.834789 2.393013 18 C 5.388315 5.857837 5.160753 4.373772 2.807341 19 C 5.194176 5.688212 4.499969 3.899251 2.463372 20 C 4.616955 4.735374 3.210063 2.607433 1.397436 21 C 5.721610 4.678654 2.489272 1.487457 2.455111 22 C 6.862556 5.533705 3.541884 2.576101 3.646412 23 C 8.829903 7.163103 5.586563 4.738025 5.879325 24 C 9.043326 7.605455 5.642413 4.806204 5.803572 25 C 10.408599 9.028249 6.965634 6.183355 7.090968 26 C 11.482536 9.958169 8.052799 7.303927 8.298524 27 C 12.755017 11.284954 9.296596 8.572172 9.505045 28 C 13.053393 11.757673 9.587558 8.872704 9.667492 29 C 12.126082 10.988756 8.700826 7.982132 8.658768 30 C 10.784182 9.624177 7.361524 6.606513 7.320489 31 C 14.427737 13.164071 10.961496 10.269897 11.026356 32 H 1.079477 3.142141 4.477545 5.327667 5.025501 33 H 3.157367 1.077917 2.860984 3.436018 4.264162 34 H 4.675108 3.934362 3.894297 2.805838 2.185523 35 H 6.159563 6.802654 6.229904 5.458514 3.892370 36 H 6.002299 5.285182 2.893889 2.199300 2.694241 37 H 9.649351 7.873632 6.495188 5.683686 6.842450 38 H 11.427926 9.765706 8.070766 7.336509 8.428838 39 H 13.597649 12.043270 10.155499 9.448109 10.431420 40 H 12.539663 11.550424 9.175549 8.485326 9.034280 41 H 10.121362 9.125886 6.770803 6.018827 6.594739 42 H 3.764111 3.334902 1.085607 2.193007 2.869068 43 H 4.115968 2.756481 1.090166 2.163702 3.514276 16 17 18 19 20 16 C 0.000000 17 C 1.384586 0.000000 18 C 2.437407 1.390418 0.000000 19 C 2.835921 2.410687 1.397406 0.000000 20 C 2.385300 2.693133 2.350974 1.370868 0.000000 21 C 3.562989 4.688934 5.012384 4.330841 3.048226 22 C 4.513765 5.678247 6.123115 5.551487 4.341693 23 C 6.465618 7.656205 8.279637 7.867613 6.714303 24 C 6.580936 7.660892 8.055517 7.471562 6.365437 25 C 7.897357 8.890241 9.170633 8.523438 7.495837 26 C 9.024668 10.061779 10.435853 9.852223 8.805548 27 C 10.259465 11.235296 11.523070 10.893952 9.904197 28 C 10.500017 11.369944 11.491723 10.772371 9.872963 29 C 9.554611 10.352971 10.360536 9.575762 8.729257 30 C 8.220407 9.072726 9.144116 8.380420 7.467690 31 C 11.864899 12.688827 12.752420 12.011425 11.163707 32 H 5.159121 5.440274 5.652918 5.518937 5.174729 33 H 4.451058 5.603627 6.475635 6.362228 5.324366 34 H 1.081028 2.126398 3.397563 3.915404 3.391838 35 H 3.397017 2.130442 1.087981 2.181466 3.360936 36 H 3.960455 4.866141 4.882771 3.960019 2.749696 37 H 7.326336 8.524573 9.225459 8.883266 7.741955 38 H 9.067371 10.176948 10.684343 10.185736 9.089162 39 H 11.139850 12.144535 12.492513 11.902462 10.895435 40 H 9.969181 10.666455 10.536811 9.690362 8.942260 41 H 7.556729 8.332430 8.289231 7.457897 6.597260 42 H 4.118390 5.073415 5.159582 4.245951 2.991906 43 H 4.493834 5.728076 6.194273 5.545536 4.221811 21 22 23 24 25 21 C 0.000000 22 C 1.374694 0.000000 23 C 3.785035 2.426093 0.000000 24 C 3.526392 2.231583 1.418964 0.000000 25 C 4.815460 3.621379 2.566110 1.473581 0.000000 26 C 6.021484 4.735307 3.021782 2.508023 1.403067 27 C 7.229534 6.000170 4.407849 3.779891 2.424228 28 C 7.440468 6.356933 5.225821 4.270375 2.796920 29 C 6.508902 5.583303 4.983819 3.763403 2.423371 30 C 5.140020 4.199074 3.811984 2.485360 1.403623 31 C 8.823441 7.772431 6.629474 5.700359 4.226920 32 H 6.651900 7.845578 9.871416 10.040300 11.387377 33 H 4.694046 5.302885 6.616795 7.233462 8.673235 34 H 3.885093 4.608557 6.261708 6.606811 7.982995 35 H 6.055817 7.129866 9.239230 8.985885 10.045211 36 H 1.083550 2.078840 4.448751 3.857363 4.929007 37 H 4.830556 3.487835 1.079753 2.247715 2.945738 38 H 6.191227 4.839754 2.712234 2.745785 2.168104 39 H 8.154529 6.880164 5.054606 4.652002 3.404902 40 H 6.999230 6.229495 5.928287 4.629658 3.404820 41 H 4.534355 3.830000 4.096466 2.683227 2.153031 42 H 2.693922 3.863830 6.052523 5.862966 7.061097 43 H 2.749749 3.436312 5.140332 5.322179 6.637423 26 27 28 29 30 26 C 0.000000 27 C 1.387586 0.000000 28 C 2.412172 1.401776 0.000000 29 C 2.794181 2.431224 1.403723 0.000000 30 C 2.420740 2.794521 2.412516 1.385888 0.000000 31 C 3.719114 2.451478 1.430001 2.453457 3.719255 32 H 12.493548 13.750534 14.001310 13.030194 11.701026 33 H 9.487254 10.840207 11.428150 10.770040 9.408847 34 H 8.994861 10.281760 10.659997 9.828119 8.477174 35 H 11.311894 12.357448 12.272321 11.119403 9.952951 36 H 6.246227 7.330043 7.337614 6.258960 4.953793 37 H 2.882080 4.213018 5.262962 5.305870 4.321783 38 H 1.081913 2.127303 3.383930 3.875935 3.409947 39 H 2.146041 1.082086 2.158259 3.412015 3.876600 40 H 3.876468 3.411408 2.159404 1.082296 2.145359 41 H 3.400073 3.876131 3.394081 2.140946 1.081623 42 H 8.232061 9.390619 9.534174 8.548942 7.262928 43 H 7.605771 8.863182 9.258482 8.487803 7.167982 31 32 33 34 35 31 C 0.000000 32 H 15.362607 0.000000 33 H 12.843658 4.170150 0.000000 34 H 12.049765 5.402208 4.042316 0.000000 35 H 13.493197 6.278166 7.446313 4.253561 0.000000 36 H 8.659673 6.840271 5.467348 4.518130 5.876643 37 H 6.593117 10.706195 7.221035 7.013988 10.170507 38 H 4.576828 12.468298 9.191330 8.911533 11.589178 39 H 2.675319 14.612293 11.531691 11.094080 13.331397 40 H 2.676545 13.394728 11.417052 10.341413 11.236692 41 H 4.591672 10.991827 9.022284 7.928625 9.078726 42 H 10.859403 4.609178 3.830715 4.598313 6.193174 43 H 10.633177 5.143777 2.747228 4.565312 7.272183 36 37 38 39 40 36 H 0.000000 37 H 5.525621 0.000000 38 H 6.587200 2.213399 0.000000 39 H 8.321455 4.649307 2.446559 0.000000 40 H 6.595098 6.328750 4.958187 4.305915 0.000000 41 H 4.171108 4.814478 4.306155 4.958213 2.469517 42 H 2.673546 7.023049 8.378431 10.301521 8.912206 43 H 3.298601 5.966262 7.537102 9.659318 9.045270 41 42 43 41 H 0.000000 42 H 6.570770 0.000000 43 H 6.707410 1.775746 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3067792 0.0579657 0.0547630 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.3354316489 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.43D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-49845.chk" B after Tr= -0.020396 0.004541 -0.000261 Rot= 1.000000 -0.000011 0.000161 0.000765 Ang= -0.09 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 38020800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 400. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2940 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 400. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2627 1357. Error on total polarization charges = 0.02603 SCF Done: E(RB3LYP) = -1755.13503425 A.U. after 16 cycles NFock= 16 Conv=0.16D-08 -V/T= 2.0034 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 0.001538744 -0.000883191 -0.000101149 2 9 0.000466455 0.000350435 0.000441364 3 9 0.000037863 0.000015112 0.000808439 4 8 -0.000170740 -0.000577108 0.000053061 5 1 0.000004611 0.000077799 -0.000445469 6 7 0.000160993 0.000272247 0.000761841 7 7 0.000687287 -0.000246898 -0.000013285 8 7 -0.000423311 -0.000071941 0.000809935 9 7 0.000368681 -0.000081047 0.000454533 10 7 0.000011280 -0.000234844 -0.000135486 11 6 -0.000617728 0.000153785 -0.000618260 12 6 0.000214379 -0.000331691 -0.000522493 13 6 0.000065903 0.000105105 -0.000671454 14 6 0.000581576 0.001140245 -0.000752080 15 6 -0.000169326 -0.000871017 0.000033653 16 6 -0.000031623 0.000150769 0.000434756 17 6 -0.000301307 -0.000470707 -0.000098669 18 6 0.000077829 0.000982035 -0.000070661 19 6 0.000069802 -0.001827379 0.000207153 20 6 -0.000394403 0.000804607 -0.000777603 21 6 -0.000636385 0.000303766 0.000671476 22 6 -0.001069639 0.000854041 -0.000127532 23 6 -0.001398047 0.000134704 0.000123128 24 6 0.000870779 0.000134086 -0.000578120 25 6 0.000160505 -0.000340645 -0.000027602 26 6 -0.000127128 0.000201176 0.000165084 27 6 0.000096911 -0.000115917 -0.000391658 28 6 -0.000080583 0.000011688 0.000237610 29 6 0.000055188 -0.000195253 -0.000232685 30 6 -0.000143814 0.000371250 0.000313702 31 6 0.000035219 0.000382176 0.000022167 32 1 0.000042683 0.000044906 -0.000019680 33 1 -0.000027615 -0.000087859 0.000053643 34 1 0.000042191 -0.000162572 -0.000128423 35 1 0.000098979 0.000103195 0.000104556 36 1 0.000086716 0.000152607 -0.000075340 37 1 -0.000045000 0.000073220 0.000051463 38 1 0.000020788 -0.000107509 -0.000004978 39 1 0.000000617 -0.000053749 0.000034099 40 1 -0.000003143 0.000074715 0.000019510 41 1 0.000035744 -0.000038431 -0.000010756 42 1 -0.000037629 -0.000071056 0.000064100 43 1 -0.000154302 -0.000124855 -0.000061889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001827379 RMS 0.000444554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129745 RMS 0.000277347 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -3.22D-04 DEPred=-3.63D-04 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 4.2426D-01 4.0099D-01 Trust test= 8.86D-01 RLast= 1.34D-01 DXMaxT set to 4.01D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00704 0.01009 0.01056 0.01088 Eigenvalues --- 0.01337 0.01374 0.01510 0.01608 0.01663 Eigenvalues --- 0.01692 0.01743 0.01758 0.01772 0.01969 Eigenvalues --- 0.02048 0.02055 0.02093 0.02112 0.02115 Eigenvalues --- 0.02121 0.02152 0.02156 0.02157 0.02188 Eigenvalues --- 0.02191 0.02192 0.02213 0.02257 0.02281 Eigenvalues --- 0.02296 0.02385 0.02440 0.02479 0.02493 Eigenvalues --- 0.02847 0.03407 0.04756 0.05443 0.06721 Eigenvalues --- 0.06854 0.07452 0.09439 0.12039 0.12843 Eigenvalues --- 0.15935 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16020 0.16044 Eigenvalues --- 0.16185 0.17349 0.19429 0.21997 0.22012 Eigenvalues --- 0.22267 0.22925 0.23183 0.23571 0.23672 Eigenvalues --- 0.23761 0.23930 0.24473 0.24887 0.24986 Eigenvalues --- 0.24988 0.24996 0.25000 0.25000 0.25025 Eigenvalues --- 0.25474 0.26437 0.26967 0.27873 0.31941 Eigenvalues --- 0.33441 0.34596 0.34880 0.35099 0.35168 Eigenvalues --- 0.35244 0.35502 0.35536 0.35552 0.35695 Eigenvalues --- 0.35718 0.36015 0.36033 0.36124 0.36412 Eigenvalues --- 0.38670 0.40809 0.41002 0.41429 0.42015 Eigenvalues --- 0.42195 0.43244 0.43991 0.45140 0.45235 Eigenvalues --- 0.45607 0.46000 0.46427 0.46645 0.47519 Eigenvalues --- 0.47988 0.48630 0.49695 0.50533 0.52088 Eigenvalues --- 0.52740 0.53469 0.53943 0.54233 0.54893 Eigenvalues --- 0.58965 0.62501 1.30701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.59038994D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.75181 0.24819 Iteration 1 RMS(Cart)= 0.00888802 RMS(Int)= 0.00004268 Iteration 2 RMS(Cart)= 0.00009583 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37207 0.00072 -0.00104 0.00416 0.00311 3.37518 R2 3.16853 0.00034 -0.00184 0.00395 0.00212 3.17065 R3 2.59257 -0.00073 0.00104 -0.00276 -0.00172 2.59085 R4 2.64485 0.00050 0.00039 0.00086 0.00125 2.64610 R5 1.82493 0.00003 0.00002 0.00007 0.00009 1.82502 R6 2.67751 0.00054 -0.00061 0.00202 0.00142 2.67893 R7 2.57662 0.00000 0.00012 -0.00028 -0.00016 2.57645 R8 2.50101 -0.00032 0.00006 -0.00028 -0.00022 2.50078 R9 2.57436 0.00021 -0.00054 0.00157 0.00102 2.57539 R10 2.49572 -0.00007 0.00004 -0.00014 -0.00010 2.49562 R11 2.54977 0.00027 -0.00027 0.00079 0.00052 2.55028 R12 2.74246 -0.00035 0.00043 -0.00150 -0.00107 2.74139 R13 2.55004 -0.00020 0.00023 -0.00050 -0.00027 2.54977 R14 2.51545 -0.00059 -0.00017 -0.00088 -0.00105 2.51439 R15 2.18489 -0.00020 0.00013 -0.00039 -0.00026 2.18463 R16 2.03992 0.00004 -0.00026 0.00067 0.00041 2.04032 R17 2.03697 0.00011 -0.00017 0.00055 0.00038 2.03735 R18 2.95418 -0.00009 0.00043 -0.00110 -0.00066 2.95352 R19 2.05150 -0.00007 -0.00022 0.00043 0.00021 2.05171 R20 2.06012 -0.00004 -0.00027 0.00045 0.00018 2.06030 R21 2.96013 -0.00105 0.00139 -0.00592 -0.00452 2.95561 R22 2.81089 0.00066 -0.00001 0.00185 0.00184 2.81273 R23 2.64775 -0.00033 -0.00038 0.00029 -0.00009 2.64766 R24 2.64077 -0.00029 0.00094 -0.00207 -0.00113 2.63964 R25 2.61649 0.00005 -0.00039 0.00094 0.00055 2.61704 R26 2.04285 0.00016 -0.00015 0.00068 0.00053 2.04338 R27 2.62751 0.00032 -0.00004 0.00041 0.00038 2.62789 R28 2.64071 -0.00078 0.00119 -0.00298 -0.00180 2.63892 R29 2.05599 -0.00008 -0.00007 0.00002 -0.00004 2.05594 R30 2.59056 -0.00113 0.00070 -0.00278 -0.00208 2.58848 R31 2.59779 -0.00035 -0.00014 -0.00057 -0.00071 2.59708 R32 2.04761 0.00014 -0.00015 0.00032 0.00017 2.04778 R33 2.68145 -0.00011 0.00066 -0.00097 -0.00031 2.68114 R34 2.04044 -0.00002 -0.00008 0.00013 0.00005 2.04049 R35 2.78466 -0.00003 0.00005 -0.00024 -0.00019 2.78448 R36 2.65141 -0.00010 0.00014 -0.00046 -0.00032 2.65109 R37 2.65246 0.00027 0.00002 0.00041 0.00043 2.65289 R38 2.62216 -0.00024 0.00003 -0.00041 -0.00039 2.62177 R39 2.04452 0.00011 -0.00033 0.00088 0.00055 2.04507 R40 2.64897 0.00016 0.00002 0.00020 0.00021 2.64919 R41 2.04485 0.00006 -0.00023 0.00059 0.00035 2.04520 R42 2.65265 -0.00002 0.00012 -0.00027 -0.00014 2.65251 R43 2.70231 -0.00006 -0.00015 0.00021 0.00006 2.70237 R44 2.61895 -0.00024 -0.00010 -0.00018 -0.00028 2.61867 R45 2.04524 0.00008 -0.00022 0.00060 0.00038 2.04562 R46 2.04397 -0.00001 -0.00015 0.00028 0.00013 2.04410 A1 1.55248 -0.00042 0.00043 -0.00171 -0.00132 1.55116 A2 1.92664 -0.00012 0.00027 -0.00110 -0.00083 1.92581 A3 1.79469 0.00040 -0.00150 0.00461 0.00311 1.79780 A4 1.79201 0.00025 -0.00160 0.00461 0.00301 1.79502 A5 1.90952 -0.00020 0.00095 -0.00255 -0.00160 1.90792 A6 2.11826 0.00009 0.00000 0.00024 0.00024 2.11851 A7 2.25538 0.00011 -0.00094 0.00230 0.00136 2.25674 A8 1.96723 -0.00015 0.00004 -0.00063 -0.00061 1.96661 A9 2.00359 -0.00034 0.00182 -0.00544 -0.00363 1.99996 A10 2.15390 0.00019 -0.00090 0.00281 0.00190 2.15580 A11 2.12570 0.00014 -0.00093 0.00262 0.00169 2.12739 A12 1.92496 -0.00011 0.00033 -0.00122 -0.00090 1.92407 A13 2.21311 0.00006 -0.00012 0.00057 0.00045 2.21356 A14 2.14511 0.00005 -0.00021 0.00066 0.00045 2.14555 A15 1.96446 0.00013 -0.00041 0.00106 0.00066 1.96512 A16 1.87731 0.00012 0.00101 -0.00034 0.00067 1.87798 A17 1.90043 -0.00014 -0.00150 0.00171 0.00022 1.90065 A18 1.92802 -0.00001 0.00125 -0.00202 -0.00077 1.92725 A19 1.88372 -0.00017 -0.00026 -0.00107 -0.00132 1.88240 A20 1.90941 0.00007 -0.00014 0.00073 0.00059 1.91000 A21 1.82834 -0.00043 -0.00113 0.00148 0.00035 1.82868 A22 1.96257 -0.00012 -0.00087 -0.00065 -0.00153 1.96105 A23 1.94806 0.00055 0.00038 0.00077 0.00114 1.94920 A24 1.95016 0.00060 0.00134 -0.00125 0.00009 1.95025 A25 1.90833 0.00011 -0.00037 0.00167 0.00130 1.90963 A26 1.86725 -0.00066 0.00065 -0.00186 -0.00121 1.86604 A27 2.09302 0.00074 -0.00233 0.00528 0.00296 2.09598 A28 2.14886 -0.00099 0.00303 -0.00700 -0.00396 2.14490 A29 2.04085 0.00025 -0.00064 0.00161 0.00097 2.04182 A30 2.06672 -0.00031 -0.00020 -0.00038 -0.00058 2.06614 A31 2.14473 0.00021 -0.00052 0.00127 0.00075 2.14548 A32 2.07106 0.00010 0.00078 -0.00113 -0.00035 2.07071 A33 2.05445 -0.00004 -0.00040 0.00041 0.00001 2.05447 A34 2.08354 0.00001 0.00033 -0.00091 -0.00058 2.08296 A35 2.14477 0.00003 0.00007 0.00055 0.00063 2.14539 A36 2.08918 -0.00042 0.00186 -0.00456 -0.00270 2.08648 A37 2.06003 0.00037 -0.00126 0.00367 0.00242 2.06244 A38 2.13358 0.00005 -0.00059 0.00085 0.00026 2.13385 A39 2.02909 0.00066 -0.00338 0.00743 0.00405 2.03315 A40 2.02759 -0.00031 0.00027 -0.00106 -0.00079 2.02680 A41 2.06097 0.00053 -0.00275 0.00609 0.00334 2.06431 A42 2.19398 -0.00021 0.00236 -0.00467 -0.00231 2.19167 A43 2.23905 0.00027 0.00074 -0.00134 -0.00060 2.23845 A44 2.03748 -0.00025 -0.00019 0.00001 -0.00018 2.03730 A45 2.00664 -0.00002 -0.00056 0.00133 0.00077 2.00741 A46 1.95898 0.00021 -0.00012 0.00096 0.00082 1.95979 A47 2.19635 -0.00004 0.00048 -0.00147 -0.00098 2.19537 A48 2.12694 -0.00018 -0.00054 0.00034 -0.00020 2.12675 A49 1.95903 0.00003 0.00022 -0.00015 0.00005 1.95908 A50 2.09563 0.00008 -0.00035 0.00117 0.00082 2.09645 A51 2.22838 -0.00010 0.00015 -0.00087 -0.00072 2.22766 A52 1.98673 0.00035 -0.00054 0.00192 0.00137 1.98810 A53 2.11438 -0.00017 0.00060 -0.00152 -0.00091 2.11346 A54 2.18206 -0.00018 -0.00009 -0.00042 -0.00050 2.18156 A55 2.11762 0.00004 -0.00046 0.00102 0.00056 2.11818 A56 2.08523 0.00000 0.00007 -0.00018 -0.00011 2.08511 A57 2.08034 -0.00004 0.00039 -0.00084 -0.00044 2.07989 A58 2.10511 -0.00001 -0.00021 0.00033 0.00013 2.10523 A59 2.11104 0.00001 0.00024 -0.00036 -0.00012 2.11092 A60 2.06701 -0.00001 -0.00003 0.00003 -0.00001 2.06701 A61 2.08939 0.00008 -0.00033 0.00088 0.00055 2.08995 A62 2.09736 -0.00006 -0.00009 -0.00003 -0.00012 2.09723 A63 2.09643 -0.00002 0.00042 -0.00085 -0.00043 2.09600 A64 2.09667 -0.00007 0.00061 -0.00139 -0.00078 2.09589 A65 2.09305 0.00010 -0.00023 0.00069 0.00045 2.09350 A66 2.09347 -0.00003 -0.00038 0.00071 0.00033 2.09380 A67 2.08957 0.00001 -0.00039 0.00079 0.00040 2.08997 A68 2.09515 -0.00001 0.00044 -0.00090 -0.00046 2.09468 A69 2.09847 -0.00000 -0.00005 0.00011 0.00006 2.09853 A70 2.10530 0.00002 -0.00008 0.00023 0.00014 2.10544 A71 2.08578 -0.00006 0.00048 -0.00119 -0.00070 2.08507 A72 2.09210 0.00003 -0.00040 0.00096 0.00056 2.09267 A73 3.14647 -0.00037 -0.00082 -0.00911 -0.00993 3.13654 A74 3.14306 -0.00009 -0.00060 -0.00217 -0.00277 3.14029 D1 -0.02332 0.00075 0.00883 0.01322 0.02205 -0.00127 D2 3.07267 0.00034 0.00491 0.00901 0.01393 3.08660 D3 0.01857 -0.00075 -0.00910 -0.01280 -0.02187 -0.00331 D4 -3.14009 -0.00020 -0.00218 -0.00440 -0.00655 3.13655 D5 -2.85015 0.00018 -0.00086 0.01661 0.01575 -2.83440 D6 -0.72879 0.00057 -0.00044 0.01567 0.01523 -0.71356 D7 1.36986 0.00002 0.00005 0.01336 0.01341 1.38327 D8 -0.00204 0.00029 0.00228 0.00317 0.00544 0.00340 D9 3.13714 -0.00006 -0.00021 -0.00159 -0.00180 3.13534 D10 -0.00073 -0.00011 -0.00071 -0.00122 -0.00193 -0.00266 D11 -3.13877 -0.00012 0.00012 -0.00328 -0.00316 3.14126 D12 -0.00405 0.00024 0.00219 0.00268 0.00488 0.00083 D13 -3.13867 0.00019 0.00093 0.00340 0.00434 -3.13433 D14 0.00381 -0.00033 -0.00281 -0.00366 -0.00647 -0.00266 D15 -3.13542 0.00001 -0.00036 0.00100 0.00064 -3.13477 D16 0.00311 -0.00008 -0.00095 -0.00093 -0.00187 0.00124 D17 3.14132 -0.00008 -0.00174 0.00104 -0.00070 3.14062 D18 3.13702 -0.00002 0.00044 -0.00174 -0.00129 3.13573 D19 -0.00796 -0.00002 -0.00034 0.00022 -0.00012 -0.00808 D20 1.76609 0.00015 0.00342 -0.00538 -0.00196 1.76413 D21 -0.36166 0.00001 0.00142 -0.00329 -0.00187 -0.36353 D22 -2.42915 -0.00007 0.00184 -0.00490 -0.00306 -2.43221 D23 -1.36702 0.00009 0.00188 -0.00448 -0.00260 -1.36962 D24 2.78842 -0.00005 -0.00012 -0.00238 -0.00251 2.78592 D25 0.72093 -0.00013 0.00030 -0.00399 -0.00370 0.71723 D26 0.02173 -0.00053 -0.00601 -0.00990 -0.01593 0.00581 D27 -3.07634 -0.00015 -0.00231 -0.00583 -0.00814 -3.08448 D28 -0.00768 -0.00003 -0.00094 0.00016 -0.00078 -0.00846 D29 3.13972 0.00014 0.00176 0.00311 0.00487 -3.13859 D30 1.15223 -0.00039 -0.00903 0.00189 -0.00714 1.14509 D31 -0.97726 -0.00031 -0.00800 0.00244 -0.00556 -0.98282 D32 -3.04099 0.00007 -0.00939 0.00444 -0.00495 -3.04594 D33 -3.03221 -0.00016 -0.00714 0.00076 -0.00638 -3.03859 D34 1.12149 -0.00008 -0.00611 0.00131 -0.00480 1.11669 D35 -0.94224 0.00031 -0.00751 0.00331 -0.00419 -0.94644 D36 -0.94538 -0.00019 -0.00674 -0.00019 -0.00693 -0.95231 D37 -3.07488 -0.00011 -0.00571 0.00037 -0.00534 -3.08022 D38 1.14458 0.00028 -0.00711 0.00237 -0.00474 1.13984 D39 -0.01082 -0.00006 0.00167 -0.00206 -0.00039 -0.01121 D40 -3.11905 -0.00020 -0.00110 0.00181 0.00072 -3.11833 D41 2.03952 -0.00028 0.00056 -0.00146 -0.00091 2.03862 D42 -1.06870 -0.00042 -0.00221 0.00241 0.00020 -1.06850 D43 -2.15556 -0.00022 0.00130 -0.00133 -0.00003 -2.15559 D44 1.01940 -0.00036 -0.00147 0.00255 0.00108 1.02048 D45 0.11010 0.00019 0.00122 0.00864 0.00986 0.11996 D46 -3.03737 0.00012 -0.00071 0.00856 0.00786 -3.02952 D47 -1.90454 0.00034 0.00261 0.00538 0.00799 -1.89655 D48 1.23117 0.00026 0.00067 0.00531 0.00598 1.23715 D49 2.26383 -0.00006 0.00081 0.00705 0.00786 2.27169 D50 -0.88364 -0.00013 -0.00112 0.00697 0.00585 -0.87779 D51 -3.12554 0.00001 -0.00100 0.00201 0.00099 -3.12455 D52 -0.02416 -0.00011 0.00139 -0.00528 -0.00390 -0.02806 D53 -0.01529 0.00011 0.00165 -0.00180 -0.00015 -0.01544 D54 3.08608 -0.00001 0.00404 -0.00909 -0.00504 3.08104 D55 0.05398 -0.00037 0.00358 -0.01277 -0.00921 0.04478 D56 -3.12722 0.00005 0.00059 -0.00163 -0.00105 -3.12827 D57 -3.05517 -0.00052 0.00091 -0.00908 -0.00817 -3.06334 D58 0.04681 -0.00010 -0.00208 0.00206 -0.00002 0.04680 D59 3.13731 -0.00009 -0.00062 -0.00073 -0.00135 3.13596 D60 -0.03571 -0.00003 -0.00034 0.00132 0.00098 -0.03472 D61 0.03421 0.00002 -0.00289 0.00619 0.00330 0.03751 D62 -3.13881 0.00008 -0.00261 0.00824 0.00563 -3.13317 D63 -3.11454 -0.00003 -0.00033 0.00087 0.00055 -3.11399 D64 0.05659 0.00005 -0.00065 0.00199 0.00135 0.05794 D65 0.05898 -0.00009 -0.00060 -0.00123 -0.00183 0.05715 D66 -3.05308 -0.00001 -0.00092 -0.00011 -0.00103 -3.05411 D67 -0.02806 0.00011 0.00027 0.00135 0.00161 -0.02644 D68 3.08271 0.00003 0.00059 0.00022 0.00081 3.08352 D69 3.07665 0.00040 -0.00185 0.00937 0.00751 3.08416 D70 -0.02465 -0.00000 0.00111 -0.00182 -0.00071 -0.02536 D71 0.05631 0.00032 0.00290 0.00254 0.00545 0.06176 D72 -3.13498 -0.00012 -0.00134 -0.00203 -0.00338 -3.13836 D73 -3.07949 0.00039 0.00481 0.00262 0.00743 -3.07206 D74 0.01241 -0.00004 0.00056 -0.00196 -0.00140 0.01101 D75 -0.01072 0.00062 0.00792 0.01028 0.01821 0.00748 D76 3.12479 0.00044 0.00511 0.00719 0.01230 3.13709 D77 -3.13365 0.00002 0.00035 0.00108 0.00145 -3.13221 D78 0.00186 -0.00016 -0.00246 -0.00201 -0.00446 -0.00260 D79 -3.01516 -0.00015 -0.00125 -0.00544 -0.00669 -3.02186 D80 0.12358 -0.00012 -0.00116 -0.00442 -0.00558 0.11800 D81 0.13293 0.00004 0.00176 -0.00216 -0.00039 0.13253 D82 -3.01152 0.00008 0.00185 -0.00113 0.00072 -3.01080 D83 3.13941 0.00002 -0.00037 0.00160 0.00123 3.14064 D84 0.00582 0.00002 -0.00053 0.00189 0.00136 0.00718 D85 0.00066 -0.00001 -0.00046 0.00058 0.00012 0.00079 D86 -3.13293 -0.00001 -0.00061 0.00087 0.00025 -3.13268 D87 -3.14103 -0.00002 0.00030 -0.00143 -0.00114 3.14102 D88 0.00398 -0.00003 0.00039 -0.00198 -0.00158 0.00240 D89 -0.00223 0.00001 0.00038 -0.00043 -0.00005 -0.00228 D90 -3.14040 -0.00000 0.00048 -0.00097 -0.00050 -3.14090 D91 0.00078 0.00000 0.00020 -0.00027 -0.00007 0.00071 D92 -3.13881 0.00000 0.00007 -0.00009 -0.00002 -3.13883 D93 3.13456 0.00000 0.00036 -0.00055 -0.00019 3.13437 D94 -0.00502 0.00000 0.00022 -0.00036 -0.00015 -0.00516 D95 -0.00069 0.00000 0.00013 -0.00019 -0.00006 -0.00075 D96 3.14139 -0.00000 0.00008 -0.00025 -0.00017 3.14121 D97 3.13890 0.00000 0.00027 -0.00038 -0.00011 3.13879 D98 -0.00221 0.00000 0.00022 -0.00044 -0.00022 -0.00244 D99 -0.00086 -0.00000 -0.00021 0.00034 0.00013 -0.00072 D100 3.14021 0.00000 -0.00019 0.00044 0.00025 3.14046 D101 3.14025 0.00000 -0.00015 0.00040 0.00025 3.14050 D102 -0.00186 0.00001 -0.00014 0.00050 0.00036 -0.00150 D103 0.00233 -0.00000 -0.00005 -0.00003 -0.00008 0.00225 D104 3.14049 0.00001 -0.00015 0.00052 0.00037 3.14085 D105 -3.13874 -0.00001 -0.00007 -0.00013 -0.00019 -3.13894 D106 -0.00058 0.00000 -0.00016 0.00042 0.00026 -0.00033 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.062078 0.001800 NO RMS Displacement 0.008896 0.001200 NO Predicted change in Energy=-7.987294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.126282 5.346582 7.717603 2 9 0 -0.418634 7.478641 1.411365 3 9 0 2.937036 10.166076 4.780396 4 8 0 2.641573 5.921583 5.013548 5 1 0 1.705326 5.723900 4.882943 6 7 0 5.319417 6.034050 1.704160 7 7 0 4.970706 8.101918 2.543017 8 7 0 4.765012 7.157525 3.503814 9 7 0 1.850465 7.735472 8.745077 10 7 0 -0.010008 9.111994 16.002220 11 6 0 5.297689 7.379827 1.486742 12 6 0 4.978250 5.932723 2.978762 13 6 0 4.370443 7.523811 4.850895 14 6 0 2.841475 7.322096 5.104526 15 6 0 1.973529 8.115245 4.073115 16 6 0 1.132226 7.428592 3.187823 17 6 0 0.394938 8.164873 2.275585 18 6 0 0.422867 9.554365 2.227110 19 6 0 1.274591 10.256286 3.082656 20 6 0 2.019189 9.506249 3.954019 21 6 0 2.491310 7.840952 6.454932 22 6 0 2.149791 7.127074 7.578537 23 6 0 1.717548 5.511476 9.336516 24 6 0 1.614475 6.871088 9.728713 25 6 0 1.265979 7.335865 11.082848 26 6 0 1.155319 6.439648 12.156471 27 6 0 0.827385 6.894264 13.425570 28 6 0 0.603424 8.261714 13.638213 29 6 0 0.711666 9.166783 12.570806 30 6 0 1.041420 8.703362 11.307169 31 6 0 0.264705 8.735005 14.944450 32 1 0 5.535092 7.834155 0.536500 33 1 0 4.876871 5.024243 3.550364 34 1 0 1.064448 6.349800 3.158763 35 1 0 -0.249066 10.057747 1.535183 36 1 0 2.510748 8.916720 6.583835 37 1 0 1.564224 4.635239 9.948581 38 1 0 1.330341 5.380736 12.017766 39 1 0 0.746504 6.196654 14.249047 40 1 0 0.537463 10.222317 12.736041 41 1 0 1.124833 9.398545 10.482659 42 1 0 4.645769 8.563040 5.002504 43 1 0 4.912375 6.897765 5.560156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.126774 0.000000 3 F 5.701933 5.461977 0.000000 4 O 2.812128 4.976446 4.261148 0.000000 5 H 2.890480 4.431949 4.610917 0.965761 0.000000 6 N 6.843260 5.924340 5.675615 4.258584 4.823121 7 N 6.516054 5.542030 3.660933 4.035126 4.668289 8 N 5.291354 5.599254 3.744669 2.883720 3.649514 9 N 2.615067 7.681021 4.775685 4.223784 4.357013 10 N 9.347564 14.687677 11.650128 11.745660 11.749889 11 C 7.281177 5.717674 4.917726 4.649708 5.213573 12 C 5.561824 5.828632 5.033261 3.098473 3.792300 13 C 4.242004 5.896411 3.006858 2.362749 3.216140 14 C 3.352958 4.928717 2.863987 1.417629 1.973363 15 C 4.579424 3.634916 2.373711 2.478477 2.538953 16 C 5.083485 2.358701 3.645196 2.807575 2.471406 17 C 6.368350 1.371017 4.091596 4.192394 3.804443 18 C 7.124084 2.383735 3.635176 5.087632 4.834316 19 C 6.805388 3.657258 2.377852 4.938282 4.895823 20 C 5.610603 4.064389 1.400255 3.789432 3.907374 21 C 2.819480 5.834090 2.899819 2.405025 2.751514 22 C 1.786070 6.689874 4.205340 2.876496 3.071266 23 C 1.677835 8.440439 6.626513 4.439601 4.458653 24 C 2.575001 8.583759 6.090316 4.918259 4.980540 25 C 4.002780 9.818140 7.107983 6.381916 6.421081 26 C 4.673448 10.909360 8.453831 7.314280 7.329326 27 C 6.055027 12.092774 9.481267 8.660226 8.667008 28 C 6.772792 12.294454 9.355921 9.165976 9.182017 29 C 6.336296 11.342861 8.163415 8.447959 8.481983 30 C 5.032881 10.077630 6.952097 7.064591 7.112570 31 C 8.195987 13.608445 10.606475 10.591868 10.600758 32 H 8.329241 6.028154 5.495308 5.663422 6.165375 33 H 5.003550 6.216250 5.631553 2.818276 3.510553 34 H 4.787167 2.554841 4.549753 2.472028 1.943006 35 H 8.127710 2.587638 4.549109 6.128839 5.814582 36 H 3.765519 6.115864 2.234951 3.384341 3.706189 37 H 2.408149 9.214158 7.693173 5.212477 5.183222 38 H 4.373339 10.952436 8.823858 7.146392 7.152907 39 H 6.729501 12.954039 10.498100 9.431935 9.426917 40 H 7.175086 11.691456 8.309837 9.086280 9.125284 41 H 5.006680 9.399824 6.032328 6.655895 6.722857 42 H 4.905627 6.302410 2.353471 3.315753 4.089157 43 H 3.850073 6.780084 3.897673 2.531453 3.481629 6 7 8 9 10 6 N 0.000000 7 N 2.258619 0.000000 8 N 2.192787 1.362835 0.000000 9 N 8.031374 6.952390 6.024902 0.000000 10 N 15.566343 14.386727 13.521498 7.617237 0.000000 11 C 1.363400 1.320625 2.098033 8.043212 15.552207 12 C 1.323356 2.212541 1.349551 6.803184 14.303878 13 C 3.608584 2.453737 1.450682 4.643247 12.085642 14 C 4.400198 3.420976 2.507860 3.795601 11.405894 15 C 4.597639 3.365181 3.005613 4.688987 12.133898 16 C 4.656025 3.950072 3.656565 5.611872 12.974873 17 C 5.396057 4.584009 4.649823 6.645094 13.765229 18 C 6.053288 4.784584 5.121430 6.915945 13.789007 19 C 6.007341 4.312050 4.686442 6.224880 13.033600 20 C 5.292404 3.560130 3.641255 5.110611 12.224247 21 C 5.816607 4.638813 3.787597 2.380455 9.951022 22 C 6.763840 5.853575 4.841867 1.349280 8.919813 23 C 8.455731 7.965240 6.783577 2.305130 7.770444 24 C 8.878101 8.025799 6.982642 1.330560 6.856931 25 C 10.299750 9.340265 8.349658 2.442639 5.383586 26 C 11.258553 10.475630 9.402856 3.714835 4.825889 27 C 12.582121 11.707071 10.677802 4.864293 3.501239 28 C 13.024004 11.924850 11.011089 5.076891 2.586079 29 C 12.211853 10.946684 10.132969 4.240485 3.506910 30 C 10.846394 9.623481 8.783342 2.855816 4.828663 31 C 14.427423 13.279412 12.394731 6.476568 1.156056 32 H 2.156462 2.101509 3.139396 8.998164 16.479367 33 H 2.150355 3.239697 2.136720 6.595069 13.987137 34 H 4.507807 4.325264 3.803375 5.809029 13.180993 35 H 6.872168 5.664540 6.117825 7.860251 14.499888 36 H 6.325317 4.800365 4.202738 2.549958 9.751837 37 H 9.166712 8.858011 7.625090 3.337934 7.691949 38 H 11.077455 10.508471 9.351006 4.065194 5.620916 39 H 13.353358 12.589879 11.512242 5.820686 3.484986 40 H 12.732284 11.315806 10.606561 4.882230 3.492917 41 H 10.294484 8.916832 8.183969 2.512279 5.642299 42 H 4.210542 2.523349 2.058097 4.743990 11.957063 43 H 3.972454 3.249079 2.077915 4.496751 11.754547 11 12 13 14 15 11 C 0.000000 12 C 2.102921 0.000000 13 C 3.492569 2.530982 0.000000 14 C 4.373178 3.318890 1.562934 0.000000 15 C 4.275535 3.871608 2.588423 1.564041 0.000000 16 C 4.499682 4.131976 3.641556 2.570336 1.401080 17 C 5.027479 5.146232 4.779940 3.833892 2.392808 18 C 5.388938 5.867946 5.156623 4.371752 2.807731 19 C 5.196756 5.693950 4.491924 3.892628 2.460402 20 C 4.621438 4.741018 3.203567 2.601989 1.396840 21 C 5.724624 4.680808 2.490915 1.488430 2.452833 22 C 6.861714 5.530333 3.539595 2.576275 3.646305 23 C 8.827632 7.157559 5.586424 4.738279 5.877799 24 C 9.041845 7.599825 5.640436 4.805417 5.801951 25 C 10.408740 9.023634 6.964931 6.182452 7.088330 26 C 11.484175 9.955004 8.055053 7.304229 8.295646 27 C 12.757547 11.282289 9.299175 8.572011 9.501203 28 C 13.056496 11.755304 9.589155 8.872179 9.663837 29 C 12.127707 10.984997 8.699599 7.980243 8.654986 30 C 10.784635 9.619637 7.359158 6.604610 7.317530 31 C 14.431817 13.162369 10.963755 10.269380 11.022256 32 H 1.079692 3.144863 4.479590 5.327724 5.027066 33 H 3.159811 1.078121 2.862812 3.440695 4.272816 34 H 4.666577 3.940076 3.895025 2.808768 2.186153 35 H 6.159553 6.813558 6.225323 5.456688 3.892858 36 H 6.009113 5.290497 2.898577 2.200128 2.689737 37 H 9.647499 7.868762 6.496547 5.684667 6.840985 38 H 11.429728 9.762966 8.074592 7.337935 8.426667 39 H 13.601089 12.041456 10.159702 9.448692 10.427665 40 H 12.541381 11.546674 9.173287 8.482911 9.030411 41 H 10.120003 9.119715 6.765011 6.015215 6.591616 42 H 3.766374 3.335362 1.085719 2.192220 2.864463 43 H 4.119897 2.756671 1.090264 2.162472 3.511462 16 17 18 19 20 16 C 0.000000 17 C 1.384877 0.000000 18 C 2.438252 1.390617 0.000000 19 C 2.833228 2.408145 1.396455 0.000000 20 C 2.385460 2.693441 2.352185 1.369764 0.000000 21 C 3.562465 4.686859 5.008864 4.322787 3.041493 22 C 4.517159 5.681359 6.124686 5.547151 4.337587 23 C 6.467175 7.658104 8.280386 7.862581 6.709729 24 C 6.582296 7.662263 8.055677 7.466267 6.360420 25 C 7.896703 8.888974 9.168242 8.516572 7.489866 26 C 9.023037 10.059150 10.432169 9.844545 8.799462 27 C 10.256213 11.230478 11.517173 10.884808 9.897128 28 C 10.496874 11.364953 11.485504 10.763296 9.865944 29 C 9.551887 10.348706 10.354982 9.567073 8.722033 30 C 8.219311 9.070690 9.140803 8.373085 7.461197 31 C 11.860759 12.682357 12.744689 12.001513 11.156281 32 H 5.155505 5.436449 5.652622 5.522816 5.180436 33 H 4.464829 5.619284 6.489312 6.369415 5.330822 34 H 1.081310 2.126674 3.398359 3.912875 3.392217 35 H 3.398771 2.132113 1.087957 2.180739 3.361532 36 H 3.955723 4.858286 4.873078 3.947248 2.739545 37 H 7.327844 8.526454 9.226137 8.878118 7.737474 38 H 9.066469 10.175288 10.681742 10.178913 9.083962 39 H 11.136298 12.139246 12.486230 11.893182 10.888560 40 H 9.966299 10.661826 10.530760 9.681547 8.934885 41 H 7.556150 8.331312 8.286804 7.451052 6.590493 42 H 4.114003 5.065983 5.149605 4.232934 2.981255 43 H 4.494360 5.727235 6.190509 5.536347 4.213596 21 22 23 24 25 21 C 0.000000 22 C 1.374316 0.000000 23 C 3.785325 2.426413 0.000000 24 C 3.525211 2.230548 1.418798 0.000000 25 C 4.813954 3.620070 2.565538 1.473482 0.000000 26 C 6.021301 4.734871 3.021548 2.508182 1.402896 27 C 7.228738 5.999229 4.407365 3.779789 2.423989 28 C 7.439131 6.355968 5.225866 4.270861 2.797510 29 C 6.506064 5.581340 4.983342 3.763345 2.423539 30 C 5.137133 4.197126 3.811661 2.485386 1.403850 31 C 8.822075 7.771465 6.629542 5.700875 4.227542 32 H 6.655261 7.845414 9.869588 10.039697 11.388551 33 H 4.696942 5.299532 6.610466 7.226760 8.667205 34 H 3.888985 4.616983 6.268489 6.613510 7.987745 35 H 6.052088 7.132004 9.241046 8.986740 10.043003 36 H 1.083638 2.079076 4.449955 3.857223 4.928455 37 H 4.831321 3.488444 1.079780 2.247196 2.944298 38 H 6.192385 4.840242 2.712218 2.746206 2.168120 39 H 8.154526 6.879724 5.054242 4.652060 3.404772 40 H 6.995766 6.227357 5.928018 4.629763 3.405200 41 H 4.529452 3.826753 4.095639 2.682578 2.152859 42 H 2.696785 3.863658 6.055590 5.864170 7.063959 43 H 2.748051 3.429041 5.137082 5.315423 6.632365 26 27 28 29 30 26 C 0.000000 27 C 1.387382 0.000000 28 C 2.412482 1.401890 0.000000 29 C 2.793880 2.430710 1.403646 0.000000 30 C 2.420473 2.793970 2.412604 1.385740 0.000000 31 C 3.719500 2.451924 1.430032 2.453649 3.719422 32 H 12.496031 13.754056 14.005679 13.033260 11.702817 33 H 9.482531 10.835821 11.424021 10.764661 9.402905 34 H 8.998616 10.283967 10.662403 9.830890 8.481528 35 H 11.308169 12.351019 12.265227 11.113136 9.949443 36 H 6.247187 7.330306 7.336972 6.256440 4.951195 37 H 2.880603 4.211363 5.261924 5.304508 4.320730 38 H 1.082205 2.127357 3.384419 3.875921 3.410025 39 H 2.145938 1.082274 2.158255 3.411652 3.876237 40 H 3.876368 3.411076 2.159219 1.082498 2.145430 41 H 3.399655 3.875646 3.394374 2.141210 1.081691 42 H 8.238403 9.397495 9.539749 8.551074 7.263596 43 H 7.605045 8.862951 9.256480 8.481958 7.160491 31 32 33 34 35 31 C 0.000000 32 H 15.368069 0.000000 33 H 12.840055 4.172798 0.000000 34 H 12.051192 5.391311 4.055246 0.000000 35 H 13.484141 6.276800 7.461391 4.255608 0.000000 36 H 8.658961 6.847545 5.472830 4.517963 5.865782 37 H 6.592082 10.704585 7.215409 7.020764 10.172358 38 H 4.577355 12.470713 9.187048 8.915813 11.586781 39 H 2.675619 14.616633 11.528066 11.095898 13.324471 40 H 2.676484 13.398075 11.411709 10.344001 11.229645 41 H 4.592134 10.991987 9.014933 7.933344 9.076313 42 H 10.865799 4.611655 3.832128 4.596049 6.181898 43 H 10.632087 5.147983 2.747837 4.568753 7.268175 36 37 38 39 40 36 H 0.000000 37 H 5.527070 0.000000 38 H 6.589700 2.211785 0.000000 39 H 8.322668 4.647655 2.446468 0.000000 40 H 6.591515 6.327686 4.958375 4.305676 0.000000 41 H 4.165782 4.813252 4.305994 4.957915 2.470088 42 H 2.680301 7.027604 8.386478 10.310316 8.912854 43 H 3.300290 5.965519 7.538771 9.661412 9.038021 41 42 43 41 H 0.000000 42 H 6.567127 0.000000 43 H 6.695552 1.776287 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3067616 0.0580224 0.0547552 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.6458466457 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.37D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-49845.chk" B after Tr= 0.017239 -0.006367 0.003806 Rot= 1.000000 0.000061 -0.000000 -0.000499 Ang= 0.06 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 38127675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3361 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2613 1346. Error on total polarization charges = 0.02604 SCF Done: E(RB3LYP) = -1755.13508533 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0034 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 -0.000678482 -0.000100309 -0.000085507 2 9 0.000082597 -0.000014381 0.000155273 3 9 -0.000014530 0.000344242 0.000033434 4 8 0.000092447 -0.000356590 0.000452823 5 1 0.000126305 0.000046839 -0.000026391 6 7 -0.000085214 -0.000776329 -0.000096065 7 7 -0.000315422 0.000825195 0.000208387 8 7 0.000246424 0.000065624 -0.000500816 9 7 -0.000226516 -0.000220998 -0.000189332 10 7 0.000011790 0.000265001 0.000029153 11 6 -0.000032179 -0.000468020 0.001292882 12 6 0.000138985 0.000111675 -0.000724642 13 6 0.000231255 0.000159741 -0.000147821 14 6 0.000030104 0.000509466 -0.000756212 15 6 -0.000040104 -0.000675337 -0.000126544 16 6 0.000123680 0.000305548 0.000126270 17 6 -0.000116229 -0.000277732 -0.000165839 18 6 0.000218920 0.000370107 0.000103264 19 6 0.000369390 -0.000208436 0.000263275 20 6 -0.001008294 0.000410428 -0.000367573 21 6 0.000043604 -0.000068770 0.000459316 22 6 0.000474152 0.000328069 0.000060324 23 6 0.000581251 0.000051679 0.000004644 24 6 -0.000223999 -0.000039456 -0.000152599 25 6 -0.000022984 -0.000068224 0.000091160 26 6 -0.000023187 -0.000083718 0.000066602 27 6 0.000004954 -0.000156128 0.000112333 28 6 0.000018532 0.000287167 -0.000043518 29 6 0.000032791 0.000083072 -0.000136655 30 6 -0.000023005 0.000207782 0.000107584 31 6 -0.000011678 -0.000576292 -0.000063450 32 1 -0.000063264 -0.000052751 0.000162063 33 1 0.000047497 0.000032993 -0.000061547 34 1 -0.000067340 0.000023732 -0.000059819 35 1 0.000061591 -0.000050494 0.000094031 36 1 -0.000038047 -0.000043682 -0.000067698 37 1 0.000019715 0.000061340 -0.000004912 38 1 -0.000018898 0.000078446 0.000045970 39 1 0.000011286 0.000009113 -0.000062435 40 1 0.000022357 -0.000040767 -0.000039042 41 1 -0.000011884 -0.000026135 0.000066648 42 1 0.000059655 -0.000204914 0.000085025 43 1 -0.000028024 -0.000067800 -0.000142045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292882 RMS 0.000285683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012776 RMS 0.000202697 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -5.11D-05 DEPred=-7.99D-05 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 6.58D-02 DXNew= 6.7438D-01 1.9747D-01 Trust test= 6.40D-01 RLast= 6.58D-02 DXMaxT set to 4.01D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00746 0.01017 0.01019 0.01087 Eigenvalues --- 0.01244 0.01441 0.01510 0.01606 0.01643 Eigenvalues --- 0.01691 0.01755 0.01769 0.01797 0.01970 Eigenvalues --- 0.02048 0.02055 0.02098 0.02115 0.02121 Eigenvalues --- 0.02126 0.02145 0.02156 0.02157 0.02185 Eigenvalues --- 0.02189 0.02192 0.02216 0.02250 0.02288 Eigenvalues --- 0.02295 0.02398 0.02440 0.02478 0.02494 Eigenvalues --- 0.02925 0.04002 0.04697 0.05444 0.06818 Eigenvalues --- 0.07001 0.07672 0.09445 0.11812 0.12844 Eigenvalues --- 0.15715 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16022 0.16043 Eigenvalues --- 0.16131 0.17441 0.19247 0.21289 0.22004 Eigenvalues --- 0.22114 0.22966 0.23090 0.23583 0.23662 Eigenvalues --- 0.23746 0.24001 0.24450 0.24912 0.24989 Eigenvalues --- 0.24993 0.24998 0.25000 0.25015 0.25374 Eigenvalues --- 0.25847 0.26273 0.26963 0.28963 0.32026 Eigenvalues --- 0.33329 0.34591 0.34934 0.35149 0.35197 Eigenvalues --- 0.35344 0.35512 0.35536 0.35552 0.35696 Eigenvalues --- 0.35712 0.36019 0.36035 0.36129 0.36743 Eigenvalues --- 0.38757 0.40877 0.41003 0.41435 0.41807 Eigenvalues --- 0.42192 0.43181 0.43755 0.45115 0.45187 Eigenvalues --- 0.45482 0.46008 0.46434 0.46596 0.47687 Eigenvalues --- 0.48046 0.48667 0.49597 0.50817 0.52496 Eigenvalues --- 0.52793 0.53416 0.53765 0.54234 0.54933 Eigenvalues --- 0.59430 0.63711 1.30701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.11013817D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97061 0.11006 -0.08068 Iteration 1 RMS(Cart)= 0.01186363 RMS(Int)= 0.00004230 Iteration 2 RMS(Cart)= 0.00006814 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37518 0.00007 0.00025 0.00083 0.00107 3.37626 R2 3.17065 -0.00014 0.00053 -0.00058 -0.00005 3.17060 R3 2.59085 -0.00014 -0.00029 -0.00012 -0.00041 2.59044 R4 2.64610 0.00017 -0.00016 0.00146 0.00129 2.64739 R5 1.82502 -0.00013 -0.00001 -0.00007 -0.00008 1.82494 R6 2.67893 0.00025 0.00016 0.00051 0.00067 2.67960 R7 2.57645 0.00013 -0.00003 0.00011 0.00007 2.57653 R8 2.50078 -0.00081 -0.00001 -0.00073 -0.00075 2.50004 R9 2.57539 -0.00060 0.00015 -0.00048 -0.00033 2.57506 R10 2.49562 -0.00006 -0.00001 -0.00006 -0.00007 2.49555 R11 2.55028 0.00034 0.00007 0.00040 0.00048 2.55076 R12 2.74139 -0.00022 -0.00011 -0.00054 -0.00064 2.74075 R13 2.54977 -0.00012 -0.00007 0.00003 -0.00004 2.54974 R14 2.51439 0.00002 0.00009 -0.00071 -0.00063 2.51377 R15 2.18463 0.00011 -0.00004 0.00001 -0.00003 2.18460 R16 2.04032 -0.00018 0.00007 -0.00024 -0.00017 2.04016 R17 2.03735 -0.00006 0.00004 -0.00004 0.00000 2.03736 R18 2.95352 0.00015 -0.00012 0.00031 0.00019 2.95370 R19 2.05171 -0.00017 0.00006 -0.00023 -0.00017 2.05154 R20 2.06030 -0.00007 0.00008 -0.00016 -0.00008 2.06022 R21 2.95561 0.00029 -0.00032 -0.00049 -0.00081 2.95480 R22 2.81273 0.00019 -0.00005 0.00127 0.00122 2.81394 R23 2.64766 -0.00023 0.00013 -0.00045 -0.00033 2.64733 R24 2.63964 0.00063 -0.00027 0.00101 0.00074 2.64039 R25 2.61704 -0.00010 0.00011 -0.00009 0.00002 2.61706 R26 2.04338 -0.00001 0.00003 0.00013 0.00016 2.04354 R27 2.62789 0.00020 0.00000 0.00020 0.00020 2.62809 R28 2.63892 -0.00027 -0.00033 -0.00011 -0.00044 2.63848 R29 2.05594 -0.00012 0.00002 -0.00022 -0.00019 2.05575 R30 2.58848 -0.00063 -0.00016 -0.00102 -0.00119 2.58729 R31 2.59708 -0.00019 0.00007 -0.00078 -0.00071 2.59637 R32 2.04778 -0.00005 0.00005 -0.00026 -0.00021 2.04757 R33 2.68114 -0.00009 -0.00020 0.00045 0.00025 2.68139 R34 2.04049 -0.00006 0.00002 -0.00010 -0.00007 2.04042 R35 2.78448 0.00016 -0.00001 0.00020 0.00019 2.78466 R36 2.65109 0.00008 -0.00004 0.00004 0.00000 2.65109 R37 2.65289 0.00014 -0.00002 0.00036 0.00034 2.65324 R38 2.62177 -0.00010 0.00000 -0.00024 -0.00023 2.62154 R39 2.04507 -0.00009 0.00009 -0.00009 0.00000 2.04507 R40 2.64919 0.00005 -0.00001 0.00013 0.00011 2.64930 R41 2.04520 -0.00006 0.00007 -0.00007 -0.00000 2.04520 R42 2.65251 0.00009 -0.00004 0.00012 0.00009 2.65259 R43 2.70237 -0.00013 0.00005 -0.00022 -0.00017 2.70220 R44 2.61867 -0.00015 0.00004 -0.00034 -0.00030 2.61837 R45 2.04562 -0.00005 0.00006 -0.00004 0.00002 2.04565 R46 2.04410 -0.00007 0.00005 -0.00013 -0.00009 2.04401 A1 1.55116 -0.00003 -0.00010 -0.00042 -0.00053 1.55063 A2 1.92581 -0.00003 -0.00006 -0.00030 -0.00037 1.92544 A3 1.79780 -0.00075 0.00039 -0.00125 -0.00085 1.79695 A4 1.79502 -0.00093 0.00043 -0.00165 -0.00122 1.79380 A5 1.90792 0.00044 -0.00026 0.00080 0.00054 1.90846 A6 2.11851 -0.00028 -0.00001 -0.00057 -0.00058 2.11792 A7 2.25674 -0.00016 0.00027 -0.00022 0.00004 2.25678 A8 1.96661 0.00003 0.00001 -0.00022 -0.00022 1.96640 A9 1.99996 0.00101 -0.00048 0.00184 0.00135 2.00131 A10 2.15580 -0.00048 0.00024 -0.00077 -0.00053 2.15526 A11 2.12739 -0.00053 0.00025 -0.00106 -0.00081 2.12658 A12 1.92407 0.00022 -0.00008 0.00027 0.00019 1.92425 A13 2.21356 -0.00015 0.00003 -0.00028 -0.00025 2.21331 A14 2.14555 -0.00007 0.00006 0.00001 0.00006 2.14562 A15 1.96512 -0.00009 0.00011 -0.00027 -0.00015 1.96496 A16 1.87798 0.00011 -0.00035 0.00172 0.00137 1.87935 A17 1.90065 -0.00012 0.00048 -0.00178 -0.00130 1.89935 A18 1.92725 0.00011 -0.00038 0.00123 0.00085 1.92810 A19 1.88240 -0.00000 0.00012 -0.00107 -0.00095 1.88145 A20 1.91000 -0.00003 0.00003 0.00013 0.00016 1.91016 A21 1.82868 -0.00039 0.00036 -0.00204 -0.00168 1.82700 A22 1.96105 0.00019 0.00033 -0.00055 -0.00022 1.96082 A23 1.94920 -0.00011 -0.00016 -0.00217 -0.00232 1.94687 A24 1.95025 0.00041 -0.00044 0.00277 0.00233 1.95258 A25 1.90963 0.00012 0.00008 0.00064 0.00071 1.91034 A26 1.86604 -0.00021 -0.00018 0.00134 0.00116 1.86720 A27 2.09598 -0.00003 0.00067 -0.00086 -0.00019 2.09579 A28 2.14490 0.00033 -0.00087 0.00177 0.00090 2.14580 A29 2.04182 -0.00030 0.00018 -0.00084 -0.00066 2.04115 A30 2.06614 0.00009 0.00008 -0.00001 0.00007 2.06621 A31 2.14548 0.00004 0.00015 0.00008 0.00023 2.14570 A32 2.07071 -0.00014 -0.00024 -0.00010 -0.00034 2.07036 A33 2.05447 -0.00012 0.00013 -0.00053 -0.00040 2.05406 A34 2.08296 0.00015 -0.00009 0.00021 0.00012 2.08308 A35 2.14539 -0.00003 -0.00004 0.00035 0.00031 2.14570 A36 2.08648 0.00003 -0.00052 0.00016 -0.00036 2.08612 A37 2.06244 -0.00002 0.00034 0.00017 0.00050 2.06294 A38 2.13385 -0.00002 0.00018 -0.00035 -0.00016 2.13368 A39 2.03315 -0.00003 0.00098 -0.00084 0.00014 2.03328 A40 2.02680 0.00027 -0.00007 0.00048 0.00041 2.02721 A41 2.06431 -0.00051 0.00079 -0.00194 -0.00115 2.06315 A42 2.19167 0.00024 -0.00070 0.00138 0.00068 2.19235 A43 2.23845 -0.00028 -0.00022 -0.00114 -0.00136 2.23709 A44 2.03730 0.00009 0.00007 0.00039 0.00045 2.03775 A45 2.00741 0.00019 0.00016 0.00076 0.00092 2.00833 A46 1.95979 -0.00003 0.00002 0.00021 0.00023 1.96002 A47 2.19537 -0.00019 -0.00013 -0.00057 -0.00069 2.19467 A48 2.12675 0.00023 0.00018 0.00042 0.00060 2.12735 A49 1.95908 0.00007 -0.00007 0.00034 0.00026 1.95934 A50 2.09645 -0.00001 0.00009 0.00019 0.00028 2.09673 A51 2.22766 -0.00007 -0.00003 -0.00053 -0.00056 2.22710 A52 1.98810 -0.00005 0.00013 0.00010 0.00023 1.98833 A53 2.11346 0.00015 -0.00017 0.00042 0.00026 2.11372 A54 2.18156 -0.00010 0.00004 -0.00051 -0.00047 2.18109 A55 2.11818 -0.00005 0.00013 -0.00013 0.00000 2.11819 A56 2.08511 0.00005 -0.00002 0.00007 0.00005 2.08516 A57 2.07989 0.00000 -0.00012 0.00006 -0.00006 2.07984 A58 2.10523 0.00002 0.00006 -0.00001 0.00005 2.10529 A59 2.11092 0.00003 -0.00007 0.00021 0.00014 2.11105 A60 2.06701 -0.00004 0.00001 -0.00020 -0.00019 2.06682 A61 2.08995 -0.00006 0.00009 -0.00011 -0.00002 2.08993 A62 2.09723 -0.00000 0.00003 -0.00013 -0.00010 2.09714 A63 2.09600 0.00006 -0.00012 0.00024 0.00012 2.09612 A64 2.09589 0.00008 -0.00018 0.00021 0.00003 2.09592 A65 2.09350 -0.00015 0.00006 -0.00034 -0.00027 2.09323 A66 2.09380 0.00006 0.00011 0.00013 0.00024 2.09404 A67 2.08997 -0.00003 0.00012 -0.00012 -0.00001 2.08996 A68 2.09468 0.00005 -0.00013 0.00021 0.00008 2.09476 A69 2.09853 -0.00002 0.00001 -0.00008 -0.00007 2.09846 A70 2.10544 -0.00001 0.00002 -0.00002 -0.00000 2.10544 A71 2.08507 0.00003 -0.00014 0.00007 -0.00006 2.08501 A72 2.09267 -0.00002 0.00011 -0.00005 0.00006 2.09273 A73 3.13654 0.00053 0.00056 0.01807 0.01863 3.15516 A74 3.14029 0.00008 0.00028 0.00206 0.00234 3.14263 D1 -0.00127 -0.00033 -0.00352 -0.00349 -0.00701 -0.00828 D2 3.08660 -0.00015 -0.00201 -0.00217 -0.00417 3.08243 D3 -0.00331 0.00031 0.00360 0.00321 0.00680 0.00350 D4 3.13655 0.00009 0.00090 0.00146 0.00235 3.13890 D5 -2.83440 -0.00014 -0.00018 0.00563 0.00544 -2.82895 D6 -0.71356 0.00022 -0.00030 0.00738 0.00708 -0.70649 D7 1.38327 -0.00000 -0.00041 0.00719 0.00678 1.39005 D8 0.00340 -0.00011 -0.00090 -0.00042 -0.00132 0.00208 D9 3.13534 0.00002 0.00012 0.00001 0.00013 3.13547 D10 -0.00266 0.00005 0.00029 0.00035 0.00064 -0.00202 D11 3.14126 0.00006 0.00005 0.00056 0.00061 -3.14132 D12 0.00083 -0.00008 -0.00086 -0.00007 -0.00093 -0.00010 D13 -3.13433 -0.00007 -0.00043 -0.00021 -0.00065 -3.13497 D14 -0.00266 0.00011 0.00110 0.00031 0.00141 -0.00125 D15 -3.13477 -0.00001 0.00010 -0.00011 -0.00002 -3.13479 D16 0.00124 0.00002 0.00036 -0.00019 0.00017 0.00141 D17 3.14062 0.00001 0.00059 -0.00038 0.00020 3.14082 D18 3.13573 0.00000 -0.00011 -0.00003 -0.00014 3.13559 D19 -0.00808 -0.00001 0.00011 -0.00023 -0.00011 -0.00819 D20 1.76413 0.00010 -0.00105 0.00099 -0.00006 1.76407 D21 -0.36353 -0.00007 -0.00041 -0.00157 -0.00198 -0.36550 D22 -2.43221 -0.00004 -0.00051 -0.00171 -0.00222 -2.43443 D23 -1.36962 0.00011 -0.00053 0.00081 0.00028 -1.36934 D24 2.78592 -0.00005 0.00011 -0.00175 -0.00163 2.78428 D25 0.71723 -0.00002 0.00001 -0.00189 -0.00188 0.71535 D26 0.00581 0.00025 0.00242 0.00279 0.00521 0.01102 D27 -3.08448 0.00009 0.00099 0.00156 0.00255 -3.08193 D28 -0.00846 -0.00001 0.00033 -0.00034 -0.00001 -0.00848 D29 -3.13859 -0.00008 -0.00071 -0.00113 -0.00185 -3.14044 D30 1.14509 0.00003 0.00314 -0.00791 -0.00477 1.14032 D31 -0.98282 -0.00019 0.00276 -0.00750 -0.00473 -0.98755 D32 -3.04594 -0.00026 0.00320 -0.01127 -0.00807 -3.05401 D33 -3.03859 0.00019 0.00251 -0.00503 -0.00253 -3.04112 D34 1.11669 -0.00002 0.00213 -0.00462 -0.00249 1.11419 D35 -0.94644 -0.00009 0.00256 -0.00839 -0.00583 -0.95227 D36 -0.95231 0.00022 0.00239 -0.00482 -0.00242 -0.95473 D37 -3.08022 0.00001 0.00201 -0.00440 -0.00239 -3.08261 D38 1.13984 -0.00006 0.00245 -0.00817 -0.00573 1.13412 D39 -0.01121 -0.00015 -0.00053 -0.01342 -0.01395 -0.02516 D40 -3.11833 -0.00024 0.00034 -0.01593 -0.01560 -3.13393 D41 2.03862 -0.00024 -0.00015 -0.01451 -0.01466 2.02395 D42 -1.06850 -0.00034 0.00071 -0.01702 -0.01631 -1.08481 D43 -2.15559 0.00001 -0.00042 -0.01128 -0.01170 -2.16729 D44 1.02048 -0.00008 0.00044 -0.01380 -0.01335 1.00713 D45 0.11996 -0.00026 -0.00069 -0.00274 -0.00342 0.11654 D46 -3.02952 -0.00022 0.00000 -0.00286 -0.00286 -3.03238 D47 -1.89655 0.00021 -0.00108 0.00062 -0.00046 -1.89701 D48 1.23715 0.00025 -0.00039 0.00050 0.00010 1.23726 D49 2.27169 -0.00023 -0.00050 -0.00387 -0.00437 2.26732 D50 -0.87779 -0.00019 0.00019 -0.00400 -0.00380 -0.88159 D51 -3.12455 0.00001 0.00030 -0.00010 0.00020 -3.12434 D52 -0.02806 -0.00002 -0.00034 -0.00072 -0.00106 -0.02912 D53 -0.01544 0.00011 -0.00053 0.00232 0.00178 -0.01366 D54 3.08104 0.00008 -0.00117 0.00170 0.00052 3.08157 D55 0.04478 -0.00001 -0.00089 0.00132 0.00044 0.04521 D56 -3.12827 -0.00004 -0.00016 -0.00167 -0.00183 -3.13010 D57 -3.06334 -0.00010 -0.00005 -0.00112 -0.00117 -3.06451 D58 0.04680 -0.00013 0.00068 -0.00411 -0.00344 0.04336 D59 3.13596 -0.00000 0.00024 -0.00035 -0.00011 3.13585 D60 -0.03472 -0.00001 0.00008 0.00077 0.00085 -0.03387 D61 0.03751 0.00002 0.00084 0.00024 0.00108 0.03859 D62 -3.13317 0.00002 0.00068 0.00136 0.00204 -3.13113 D63 -3.11399 -0.00006 0.00009 -0.00125 -0.00116 -3.11515 D64 0.05794 -0.00000 0.00017 -0.00066 -0.00049 0.05745 D65 0.05715 -0.00005 0.00025 -0.00238 -0.00213 0.05502 D66 -3.05411 0.00001 0.00033 -0.00179 -0.00145 -3.05557 D67 -0.02644 0.00003 -0.00013 0.00076 0.00063 -0.02582 D68 3.08352 -0.00003 -0.00022 0.00015 -0.00006 3.08346 D69 3.08416 0.00005 0.00038 -0.00047 -0.00008 3.08408 D70 -0.02536 0.00006 -0.00034 0.00254 0.00220 -0.02316 D71 0.06176 -0.00019 -0.00110 -0.00281 -0.00391 0.05785 D72 -3.13836 -0.00000 0.00054 -0.00138 -0.00084 -3.13919 D73 -3.07206 -0.00023 -0.00178 -0.00268 -0.00446 -3.07652 D74 0.01101 -0.00004 -0.00014 -0.00125 -0.00139 0.00962 D75 0.00748 -0.00025 -0.00311 -0.00241 -0.00552 0.00196 D76 3.13709 -0.00018 -0.00202 -0.00158 -0.00360 3.13349 D77 -3.13221 -0.00001 -0.00016 -0.00051 -0.00067 -3.13287 D78 -0.00260 0.00006 0.00093 0.00033 0.00126 -0.00135 D79 -3.02186 0.00001 0.00060 -0.00230 -0.00170 -3.02355 D80 0.11800 0.00001 0.00054 -0.00210 -0.00155 0.11644 D81 0.13253 -0.00006 -0.00056 -0.00319 -0.00375 0.12878 D82 -3.01080 -0.00006 -0.00062 -0.00298 -0.00361 -3.01441 D83 3.14064 0.00000 0.00008 0.00024 0.00032 3.14096 D84 0.00718 -0.00000 0.00013 0.00013 0.00026 0.00744 D85 0.00079 0.00001 0.00014 0.00003 0.00018 0.00096 D86 -3.13268 0.00000 0.00019 -0.00007 0.00012 -3.13256 D87 3.14102 0.00000 -0.00006 -0.00015 -0.00021 3.14081 D88 0.00240 0.00000 -0.00008 -0.00022 -0.00030 0.00209 D89 -0.00228 -0.00000 -0.00012 0.00005 -0.00007 -0.00235 D90 -3.14090 -0.00000 -0.00014 -0.00002 -0.00016 -3.14106 D91 0.00071 -0.00000 -0.00006 -0.00001 -0.00008 0.00063 D92 -3.13883 -0.00001 -0.00002 -0.00014 -0.00016 -3.13898 D93 3.13437 0.00000 -0.00011 0.00010 -0.00002 3.13435 D94 -0.00516 -0.00000 -0.00007 -0.00003 -0.00010 -0.00526 D95 -0.00075 -0.00000 -0.00004 -0.00010 -0.00014 -0.00088 D96 3.14121 -0.00001 -0.00002 -0.00030 -0.00032 3.14089 D97 3.13879 -0.00000 -0.00008 0.00003 -0.00005 3.13873 D98 -0.00244 -0.00001 -0.00006 -0.00017 -0.00024 -0.00267 D99 -0.00072 0.00001 0.00006 0.00018 0.00024 -0.00048 D100 3.14046 0.00000 0.00006 0.00007 0.00013 3.14058 D101 3.14050 0.00001 0.00004 0.00038 0.00043 3.14093 D102 -0.00150 0.00001 0.00003 0.00028 0.00031 -0.00119 D103 0.00225 -0.00000 0.00002 -0.00016 -0.00014 0.00211 D104 3.14085 -0.00000 0.00004 -0.00008 -0.00004 3.14081 D105 -3.13894 0.00000 0.00003 -0.00005 -0.00002 -3.13896 D106 -0.00033 -0.00000 0.00004 0.00003 0.00007 -0.00026 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.059512 0.001800 NO RMS Displacement 0.011869 0.001200 NO Predicted change in Energy=-3.054686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.114977 5.353758 7.709572 2 9 0 -0.398063 7.473092 1.392503 3 9 0 2.905544 10.180446 4.796512 4 8 0 2.641088 5.930386 5.016617 5 1 0 1.705680 5.732292 4.881037 6 7 0 5.320662 6.016901 1.716707 7 7 0 4.971725 8.092060 2.539962 8 7 0 4.765130 7.154600 3.507087 9 7 0 1.847077 7.741009 8.744649 10 7 0 0.000171 9.118091 16.001737 11 6 0 5.300303 7.361247 1.490248 12 6 0 4.978355 5.925569 2.991349 13 6 0 4.369418 7.531127 4.850638 14 6 0 2.840028 7.331618 5.104077 15 6 0 1.970591 8.121103 4.071761 16 6 0 1.141875 7.430456 3.178019 17 6 0 0.402746 8.163681 2.264792 18 6 0 0.417297 9.553678 2.222255 19 6 0 1.255334 10.259825 3.087405 20 6 0 2.000585 9.513574 3.960472 21 6 0 2.489350 7.850522 6.455043 22 6 0 2.145940 7.135177 7.576678 23 6 0 1.715511 5.515595 9.331078 24 6 0 1.612136 6.874477 9.726196 25 6 0 1.266466 7.335685 11.082380 26 6 0 1.155015 6.436231 12.153213 27 6 0 0.829456 6.887329 13.424043 28 6 0 0.608754 8.254625 13.641430 29 6 0 0.718046 9.163041 12.576918 30 6 0 1.045276 8.703119 11.311522 31 6 0 0.272115 8.723918 14.949546 32 1 0 5.538867 7.808421 0.537007 33 1 0 4.876040 5.021410 3.569602 34 1 0 1.085905 6.351101 3.142302 35 1 0 -0.254356 10.053760 1.527830 36 1 0 2.509774 8.926049 6.584870 37 1 0 1.563344 4.638413 9.942011 38 1 0 1.327514 5.377367 12.011020 39 1 0 0.747840 6.187089 14.245211 40 1 0 0.546488 10.218447 12.745785 41 1 0 1.129462 9.400774 10.489241 42 1 0 4.646052 8.570714 4.996660 43 1 0 4.909483 6.908224 5.564013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.121258 0.000000 3 F 5.692788 5.461764 0.000000 4 O 2.803801 4.974996 4.263965 0.000000 5 H 2.882953 4.430123 4.607917 0.965718 0.000000 6 N 6.828660 5.910111 5.714289 4.251706 4.812700 7 N 6.510313 5.525795 3.704387 4.029705 4.660064 8 N 5.284621 5.588512 3.778415 2.879051 3.642929 9 N 2.615745 7.691976 4.760147 4.219838 4.356884 10 N 9.348936 14.706948 11.624408 11.739198 11.749143 11 C 7.270234 5.700302 4.961263 4.642636 5.203101 12 C 5.548650 5.818677 5.065485 3.092660 3.784003 13 C 4.242281 5.889901 3.027333 2.361577 3.214379 14 C 3.350557 4.927578 2.866132 1.417984 1.973407 15 C 4.573042 3.634401 2.374930 2.478218 2.536046 16 C 5.078837 2.358239 3.645887 2.806830 2.470205 17 C 6.361842 1.370802 4.091569 4.191697 3.801845 18 C 7.115624 2.383724 3.634695 5.087431 4.830326 19 C 6.795065 3.656815 2.377086 4.938240 4.890653 20 C 5.601152 4.063440 1.400940 3.790109 3.902884 21 C 2.819190 5.840284 2.890067 2.403959 2.752913 22 C 1.786638 6.695533 4.192850 2.872387 3.070569 23 C 1.677810 8.445115 6.613570 4.432078 4.455325 24 C 2.575307 8.593583 6.074876 4.912248 4.978845 25 C 4.002979 9.832764 7.091642 6.376357 6.420314 26 C 4.673245 10.921539 8.438280 7.307209 7.326889 27 C 6.054716 12.108174 9.465150 8.653471 8.665150 28 C 6.772789 12.315059 9.338983 9.160778 9.182041 29 C 6.336648 11.366299 8.145857 8.444306 8.483634 30 C 5.033540 10.098670 6.934584 7.061197 7.114287 31 C 8.195812 13.631108 10.589643 10.586734 10.600934 32 H 8.318298 6.007617 5.541144 5.656062 6.154205 33 H 4.987312 6.210207 5.657192 2.813379 3.503770 34 H 4.786819 2.553981 4.550975 2.471569 1.946855 35 H 8.118972 2.588207 4.548109 6.128413 5.810407 36 H 3.765911 6.125951 2.219994 3.383882 3.708059 37 H 2.408278 9.218276 7.680613 5.204828 5.179796 38 H 4.372998 10.960044 8.809590 7.138135 7.148820 39 H 6.728899 12.967614 10.482391 9.424290 9.424015 40 H 7.175569 11.718624 8.292016 9.083769 9.128174 41 H 5.007608 9.423371 6.014110 6.654188 6.726197 42 H 4.910706 6.295857 2.379215 3.315360 4.088496 43 H 3.850850 6.774262 3.913090 2.530104 3.480464 6 7 8 9 10 6 N 0.000000 7 N 2.259599 0.000000 8 N 2.192815 1.362661 0.000000 9 N 8.026849 6.955919 6.024198 0.000000 10 N 15.555934 14.387094 13.515783 7.613983 0.000000 11 C 1.363439 1.320586 2.096844 8.043340 15.548672 12 C 1.322962 2.213024 1.349803 6.797145 14.291420 13 C 3.608222 2.452884 1.450341 4.644306 12.081216 14 C 4.399580 3.420101 2.507534 3.795697 11.402424 15 C 4.604011 3.369578 3.010387 4.689948 12.132636 16 C 4.647131 3.938602 3.648610 5.619709 12.984581 17 C 5.393974 4.577818 4.646712 6.652315 13.775943 18 C 6.066907 4.793754 5.129329 6.918936 13.792674 19 C 6.033914 4.337104 4.705021 6.220852 13.025320 20 C 5.318281 3.586952 3.662379 5.104303 12.212704 21 C 5.816384 4.642024 3.788657 2.380506 9.946965 22 C 6.757859 5.853990 4.839639 1.349262 8.917280 23 C 8.439613 7.959922 6.775351 2.305141 7.772905 24 C 8.867948 8.025665 6.978334 1.330229 6.856724 25 C 10.290361 9.342053 8.346167 2.442618 5.383358 26 C 11.244959 10.474906 9.397046 3.714795 4.830856 27 C 12.569419 11.707818 10.672721 4.864262 3.508350 28 C 13.015701 11.929146 11.008651 5.076977 2.585923 29 C 12.207639 10.953597 10.132845 4.240657 3.499536 30 C 10.842286 9.629676 8.783190 2.856112 4.823128 31 C 14.419562 13.284704 12.392732 6.476678 1.156042 32 H 2.156119 2.100935 3.138077 8.999958 16.478782 33 H 2.149862 3.240093 2.136986 6.584220 13.968353 34 H 4.480756 4.300389 3.783566 5.822157 13.198489 35 H 6.885691 5.673148 6.125180 7.864307 14.506352 36 H 6.329553 4.808121 4.206829 2.551105 9.747429 37 H 9.147311 8.850711 7.615174 3.337706 7.696187 38 H 11.060158 10.504797 9.343052 4.065209 5.628559 39 H 13.338031 12.589003 11.505738 5.820582 3.497880 40 H 12.731311 11.325329 10.608375 4.882450 3.480010 41 H 10.294372 8.925623 8.186198 2.512646 5.634077 42 H 4.211313 2.523993 2.058734 4.750799 11.958074 43 H 3.970552 3.248112 2.076652 4.493140 11.744400 11 12 13 14 15 11 C 0.000000 12 C 2.101934 0.000000 13 C 3.491078 2.530924 0.000000 14 C 4.371909 3.318589 1.563032 0.000000 15 C 4.281188 3.877409 2.590191 1.563612 0.000000 16 C 4.488417 4.125301 3.636595 2.569668 1.400907 17 C 5.022936 5.145214 4.777154 3.833302 2.392716 18 C 5.402438 5.878599 5.159299 4.371736 2.808143 19 C 5.226322 5.714533 4.500255 3.892636 2.460626 20 C 4.650017 4.762362 3.214632 2.602581 1.397232 21 C 5.726258 4.679504 2.492145 1.489075 2.454049 22 C 6.858990 5.523673 3.540046 2.575675 3.645167 23 C 8.816789 7.141876 5.583900 4.736034 5.874875 24 C 9.037165 7.588808 5.639579 4.804235 5.801310 25 C 10.405839 9.012842 6.964275 6.181927 7.089531 26 C 11.477713 9.940747 8.053496 7.302829 8.295410 27 C 12.752589 11.268515 9.297800 8.570976 9.502082 28 C 13.056031 11.744876 9.588746 8.872255 9.667005 29 C 12.130861 10.977913 8.700061 7.981245 8.659803 30 C 10.787182 9.612969 7.359790 6.605643 7.321823 31 C 14.432333 13.152107 10.963512 10.269661 11.026079 32 H 1.079605 3.143740 4.477936 5.326275 5.032380 33 H 3.158883 1.078122 2.862936 3.440498 4.278071 34 H 4.637977 3.918549 3.884884 2.808366 2.186200 35 H 6.172948 6.823864 6.227681 5.456630 3.893217 36 H 6.015881 5.292463 2.900283 2.200915 2.693394 37 H 9.633846 7.850527 6.493376 5.682331 6.837750 38 H 11.419521 9.745954 8.072356 7.335711 8.424575 39 H 13.593846 12.025600 10.157769 9.447091 10.427590 40 H 12.547886 11.542064 9.174411 8.484680 9.036903 41 H 10.126078 9.116435 6.766590 6.017261 6.597659 42 H 3.766402 3.335939 1.085629 2.192857 2.866300 43 H 4.117467 2.754805 1.090222 2.161817 3.512119 16 17 18 19 20 16 C 0.000000 17 C 1.384887 0.000000 18 C 2.438559 1.390724 0.000000 19 C 2.833092 2.407783 1.396221 0.000000 20 C 2.385161 2.692699 2.351554 1.369136 0.000000 21 C 3.568057 4.691501 5.011051 4.320708 3.037683 22 C 4.521454 5.684424 6.124312 5.541676 4.330687 23 C 6.469613 7.659511 8.278094 7.855121 6.701381 24 C 6.588542 7.667934 8.056978 7.460658 6.352897 25 C 7.905912 8.898395 9.172917 8.512951 7.483563 26 C 9.030104 10.066323 10.434876 9.839655 8.792386 27 C 10.265165 11.240108 11.522125 10.881231 9.890798 28 C 10.509350 11.378866 11.494422 10.762264 9.861191 29 C 9.566650 10.365233 10.366392 9.567782 8.718424 30 C 8.233036 9.085547 9.150551 8.372787 7.457037 31 C 11.874274 12.697791 12.755137 12.001504 11.152171 32 H 5.143086 5.430579 5.667139 5.555409 5.210288 33 H 4.461035 5.620209 6.499014 6.386158 5.347949 34 H 1.081395 2.126541 3.398532 3.912779 3.392237 35 H 3.399163 2.132439 1.087854 2.180345 3.360700 36 H 3.964162 4.866604 4.879015 3.947763 2.737138 37 H 7.329717 8.527262 9.223226 8.870218 7.728984 38 H 9.070366 10.178786 10.681291 10.172241 9.075933 39 H 11.143787 12.147281 12.489782 11.888707 10.881670 40 H 9.983463 10.681476 10.545297 9.684445 8.932691 41 H 7.572072 8.348656 8.299013 7.452582 6.587595 42 H 4.109368 5.063045 5.152272 4.242089 2.993521 43 H 4.490053 5.724658 6.192376 5.542529 4.221479 21 22 23 24 25 21 C 0.000000 22 C 1.373942 0.000000 23 C 3.784480 2.426156 0.000000 24 C 3.524572 2.230098 1.418930 0.000000 25 C 4.813809 3.619893 2.565429 1.473580 0.000000 26 C 6.020782 4.734462 3.020955 2.508273 1.402898 27 C 7.228413 5.998853 4.406712 3.779792 2.423920 28 C 7.439361 6.355888 5.225545 4.270906 2.797458 29 C 6.506733 5.581533 4.983400 3.763448 2.423559 30 C 5.137866 4.197495 3.812044 2.485664 1.404032 31 C 8.822445 7.771389 6.629020 5.700831 4.227398 32 H 6.657663 7.843608 9.859553 10.036565 11.387791 33 H 4.693180 5.289435 6.589976 7.210449 8.650245 34 H 3.897713 4.626244 6.276577 6.625593 8.002927 35 H 6.054717 7.132189 9.239372 8.989151 10.049391 36 H 1.083527 2.079250 4.450136 3.857801 4.929774 37 H 4.830537 3.488274 1.079743 2.246985 2.943443 38 H 6.191546 4.839742 2.711408 2.746410 2.168204 39 H 8.153931 6.879163 5.053315 4.651990 3.404666 40 H 6.996800 6.227717 5.928208 4.629866 3.405231 41 H 4.530709 3.827424 4.096267 2.682795 2.152946 42 H 2.701281 3.868827 6.058795 5.869444 7.069857 43 H 2.745707 3.426296 5.131437 5.310122 6.626211 26 27 28 29 30 26 C 0.000000 27 C 1.387259 0.000000 28 C 2.412415 1.401950 0.000000 29 C 2.793916 2.430823 1.403692 0.000000 30 C 2.420593 2.793997 2.412502 1.385581 0.000000 31 C 3.719207 2.451703 1.429941 2.453782 3.719332 32 H 12.491489 13.751460 14.008247 13.039738 11.708246 33 H 9.461825 10.815106 11.406363 10.750524 9.389732 34 H 9.011578 10.298908 10.680952 9.851614 8.501164 35 H 11.312454 12.358027 12.276854 11.127501 9.961622 36 H 6.248281 7.331721 7.338918 6.258681 4.953352 37 H 2.878940 4.209603 5.260601 5.303728 4.320392 38 H 1.082205 2.127130 3.384296 3.875954 3.410217 39 H 2.145768 1.082273 2.158380 3.411801 3.876262 40 H 3.876416 3.411224 2.159318 1.082510 2.145255 41 H 3.399702 3.875626 3.394273 2.141069 1.081645 42 H 8.243762 9.403242 9.546293 8.558060 7.270529 43 H 7.598445 8.855909 9.249525 8.475446 7.154551 31 32 33 34 35 31 C 0.000000 32 H 15.371990 0.000000 33 H 12.822161 4.171738 0.000000 34 H 12.070771 5.360990 4.039281 0.000000 35 H 13.497708 6.291638 7.470900 4.255879 0.000000 36 H 8.661165 6.855738 5.471496 4.528689 5.872461 37 H 6.590449 10.691485 7.192236 7.028321 10.169979 38 H 4.576921 12.461881 9.163858 8.925283 11.587417 39 H 2.675426 14.611554 11.505194 11.109265 13.329941 40 H 2.676838 13.408442 11.399849 10.366977 11.247710 41 H 4.592113 11.001154 9.005392 7.954866 9.091107 42 H 10.872660 4.611585 3.832356 4.586935 6.184352 43 H 10.624978 5.145607 2.745699 4.560134 7.269829 36 37 38 39 40 36 H 0.000000 37 H 5.527201 0.000000 38 H 6.590446 2.209630 0.000000 39 H 8.323890 4.645533 2.446075 0.000000 40 H 6.594062 6.327078 4.958420 4.305888 0.000000 41 H 4.168301 4.813294 4.306140 4.957895 2.469907 42 H 2.685583 7.030120 8.391150 10.315688 8.920223 43 H 3.297328 5.959493 7.532458 9.654145 9.031675 41 42 43 41 H 0.000000 42 H 6.574484 0.000000 43 H 6.690234 1.776277 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3068900 0.0580388 0.0547473 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.6063677927 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.37D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-49845.chk" B after Tr= -0.001506 0.001140 -0.000542 Rot= 1.000000 -0.000010 -0.000003 -0.000034 Ang= -0.00 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 38127675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3176 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2802 90. Error on total polarization charges = 0.02606 SCF Done: E(RB3LYP) = -1755.13510246 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0034 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 -0.000083510 0.000060340 0.000352777 2 9 -0.000026450 -0.000079497 0.000034405 3 9 0.000159107 0.000075432 -0.000101951 4 8 -0.000031797 -0.000291880 0.000232361 5 1 0.000024598 0.000010328 -0.000115819 6 7 0.000058443 -0.000379733 -0.000133133 7 7 -0.000118896 0.000334480 0.000094827 8 7 0.000085423 0.000090164 -0.000293404 9 7 -0.000000833 -0.000156005 -0.000227231 10 7 -0.000045943 -0.000445677 0.000322767 11 6 -0.000084734 -0.000146826 0.000541676 12 6 0.000011132 0.000100846 -0.000239158 13 6 0.000002563 0.000035942 0.000026033 14 6 -0.000138132 0.000248722 -0.000242832 15 6 0.000021287 -0.000233816 0.000012915 16 6 0.000124258 0.000180376 0.000001268 17 6 -0.000081144 -0.000091121 -0.000215793 18 6 0.000086307 0.000062217 0.000111376 19 6 0.000177582 0.000172046 0.000171221 20 6 -0.000410289 0.000087492 -0.000202557 21 6 0.000067912 -0.000127792 0.000147269 22 6 0.000068095 0.000154608 -0.000140940 23 6 0.000041848 0.000009376 -0.000194493 24 6 0.000013151 -0.000111373 0.000205192 25 6 -0.000029285 0.000005315 0.000079768 26 6 0.000021788 -0.000161630 -0.000048471 27 6 -0.000001955 -0.000019170 0.000058669 28 6 0.000000088 -0.000646630 0.000218446 29 6 -0.000042550 0.000223651 0.000039420 30 6 0.000027173 -0.000010916 0.000031094 31 6 0.000075747 0.000967001 -0.000583641 32 1 -0.000033610 -0.000038669 0.000075594 33 1 0.000025365 0.000064010 -0.000032425 34 1 -0.000014092 0.000071758 0.000012140 35 1 0.000014451 -0.000070530 0.000020097 36 1 -0.000006390 -0.000049826 -0.000022465 37 1 -0.000006446 0.000021339 -0.000021558 38 1 -0.000027987 0.000086723 0.000021834 39 1 0.000006626 0.000020174 -0.000053002 40 1 0.000018165 -0.000049630 -0.000019127 41 1 -0.000013243 0.000004538 0.000046621 42 1 0.000056878 -0.000003938 0.000044241 43 1 0.000009300 0.000027780 -0.000014014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967001 RMS 0.000181085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001147426 RMS 0.000121593 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.71D-05 DEPred=-3.05D-05 R= 5.61D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-02 DXNew= 6.7438D-01 1.4536D-01 Trust test= 5.61D-01 RLast= 4.85D-02 DXMaxT set to 4.01D-01 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00596 0.00914 0.01018 0.01084 Eigenvalues --- 0.01169 0.01426 0.01510 0.01610 0.01686 Eigenvalues --- 0.01716 0.01756 0.01774 0.01969 0.02028 Eigenvalues --- 0.02053 0.02064 0.02104 0.02115 0.02121 Eigenvalues --- 0.02122 0.02156 0.02157 0.02174 0.02188 Eigenvalues --- 0.02192 0.02212 0.02240 0.02284 0.02293 Eigenvalues --- 0.02388 0.02439 0.02471 0.02485 0.02590 Eigenvalues --- 0.03643 0.04619 0.05228 0.05500 0.06703 Eigenvalues --- 0.07362 0.07662 0.09444 0.12021 0.12852 Eigenvalues --- 0.15677 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16009 0.16024 0.16044 Eigenvalues --- 0.16116 0.17463 0.19960 0.20856 0.22030 Eigenvalues --- 0.22106 0.22840 0.22982 0.23596 0.23672 Eigenvalues --- 0.23755 0.24022 0.24336 0.24911 0.24991 Eigenvalues --- 0.24994 0.24998 0.25011 0.25254 0.25356 Eigenvalues --- 0.26008 0.26289 0.26999 0.27971 0.32239 Eigenvalues --- 0.33378 0.34556 0.34679 0.35147 0.35212 Eigenvalues --- 0.35296 0.35520 0.35541 0.35562 0.35694 Eigenvalues --- 0.35735 0.35948 0.36032 0.36125 0.36555 Eigenvalues --- 0.38579 0.40930 0.41008 0.41423 0.41607 Eigenvalues --- 0.42203 0.42984 0.43848 0.45085 0.45175 Eigenvalues --- 0.45452 0.46043 0.46446 0.46591 0.47707 Eigenvalues --- 0.48078 0.48654 0.49214 0.50780 0.51961 Eigenvalues --- 0.52762 0.53410 0.53987 0.54224 0.54962 Eigenvalues --- 0.59218 0.63003 1.30768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.65713379D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07844 0.19722 -0.11972 -0.15594 Iteration 1 RMS(Cart)= 0.00404838 RMS(Int)= 0.00002983 Iteration 2 RMS(Cart)= 0.00003011 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37626 0.00002 0.00160 -0.00095 0.00065 3.37690 R2 3.17060 -0.00018 0.00173 -0.00213 -0.00040 3.17020 R3 2.59044 0.00004 -0.00116 0.00111 -0.00006 2.59039 R4 2.64739 0.00008 0.00020 0.00102 0.00122 2.64861 R5 1.82494 -0.00001 0.00001 -0.00005 -0.00004 1.82490 R6 2.67960 0.00027 0.00082 -0.00033 0.00050 2.68010 R7 2.57653 0.00008 -0.00011 0.00016 0.00004 2.57657 R8 2.50004 -0.00025 -0.00016 -0.00027 -0.00043 2.49961 R9 2.57506 -0.00026 0.00060 -0.00085 -0.00025 2.57480 R10 2.49555 -0.00002 -0.00006 0.00003 -0.00003 2.49552 R11 2.55076 0.00008 0.00035 -0.00009 0.00026 2.55102 R12 2.74075 -0.00004 -0.00062 0.00027 -0.00034 2.74040 R13 2.54974 -0.00003 -0.00022 0.00037 0.00015 2.54988 R14 2.51377 0.00021 -0.00023 -0.00021 -0.00044 2.51333 R15 2.18460 0.00015 -0.00016 0.00016 0.00000 2.18461 R16 2.04016 -0.00009 0.00026 -0.00038 -0.00012 2.04004 R17 2.03736 -0.00007 0.00021 -0.00025 -0.00004 2.03731 R18 2.95370 0.00002 -0.00044 0.00057 0.00013 2.95383 R19 2.05154 0.00002 0.00018 -0.00022 -0.00004 2.05150 R20 2.06022 -0.00002 0.00021 -0.00025 -0.00003 2.06019 R21 2.95480 0.00015 -0.00219 0.00132 -0.00087 2.95393 R22 2.81394 0.00011 0.00061 0.00028 0.00089 2.81484 R23 2.64733 -0.00013 0.00019 -0.00033 -0.00014 2.64719 R24 2.64039 0.00023 -0.00084 0.00110 0.00026 2.64064 R25 2.61706 -0.00002 0.00040 -0.00037 0.00003 2.61709 R26 2.04354 -0.00007 0.00025 -0.00023 0.00003 2.04357 R27 2.62809 0.00009 0.00014 -0.00016 -0.00002 2.62806 R28 2.63848 0.00007 -0.00127 0.00140 0.00013 2.63860 R29 2.05575 -0.00005 0.00001 -0.00012 -0.00010 2.05564 R30 2.58729 -0.00016 -0.00110 0.00053 -0.00057 2.58672 R31 2.59637 0.00007 -0.00016 -0.00027 -0.00044 2.59594 R32 2.04757 -0.00005 0.00013 -0.00021 -0.00009 2.04748 R33 2.68139 -0.00008 -0.00048 0.00085 0.00037 2.68176 R34 2.04042 -0.00003 0.00006 -0.00009 -0.00003 2.04038 R35 2.78466 0.00011 -0.00007 0.00021 0.00014 2.78480 R36 2.65109 0.00004 -0.00018 0.00017 -0.00001 2.65109 R37 2.65324 0.00004 0.00013 0.00005 0.00018 2.65342 R38 2.62154 0.00005 -0.00014 0.00009 -0.00005 2.62149 R39 2.04507 -0.00009 0.00036 -0.00041 -0.00005 2.04502 R40 2.64930 0.00002 0.00006 -0.00001 0.00004 2.64935 R41 2.04520 -0.00006 0.00024 -0.00027 -0.00002 2.04517 R42 2.65259 0.00002 -0.00011 0.00015 0.00004 2.65263 R43 2.70220 -0.00007 0.00010 -0.00019 -0.00009 2.70210 R44 2.61837 -0.00004 -0.00004 -0.00012 -0.00016 2.61821 R45 2.04565 -0.00005 0.00025 -0.00026 -0.00001 2.04564 R46 2.04401 -0.00003 0.00012 -0.00017 -0.00004 2.04397 A1 1.55063 0.00017 -0.00067 0.00069 0.00000 1.55064 A2 1.92544 -0.00000 -0.00043 0.00028 -0.00015 1.92529 A3 1.79695 -0.00037 0.00173 -0.00241 -0.00068 1.79627 A4 1.79380 -0.00037 0.00174 -0.00256 -0.00082 1.79298 A5 1.90846 0.00017 -0.00099 0.00132 0.00033 1.90878 A6 2.11792 -0.00014 0.00002 -0.00040 -0.00038 2.11755 A7 2.25678 -0.00004 0.00097 -0.00092 0.00005 2.25683 A8 1.96640 0.00019 -0.00021 0.00049 0.00027 1.96666 A9 2.00131 0.00043 -0.00203 0.00300 0.00096 2.00227 A10 2.15526 -0.00022 0.00105 -0.00146 -0.00042 2.15485 A11 2.12658 -0.00022 0.00099 -0.00152 -0.00054 2.12604 A12 1.92425 0.00013 -0.00044 0.00065 0.00021 1.92447 A13 2.21331 -0.00006 0.00018 -0.00038 -0.00020 2.21311 A14 2.14562 -0.00007 0.00026 -0.00027 -0.00001 2.14560 A15 1.96496 -0.00007 0.00042 -0.00059 -0.00017 1.96480 A16 1.87935 0.00000 -0.00034 0.00077 0.00043 1.87978 A17 1.89935 0.00003 0.00090 -0.00119 -0.00030 1.89905 A18 1.92810 0.00003 -0.00093 0.00114 0.00021 1.92831 A19 1.88145 0.00005 -0.00028 0.00005 -0.00023 1.88122 A20 1.91016 -0.00004 0.00026 -0.00022 0.00004 1.91020 A21 1.82700 0.00009 0.00067 -0.00111 -0.00043 1.82657 A22 1.96082 0.00003 0.00011 0.00024 0.00035 1.96118 A23 1.94687 -0.00009 -0.00010 -0.00090 -0.00101 1.94587 A24 1.95258 -0.00012 -0.00063 0.00137 0.00074 1.95332 A25 1.91034 -0.00010 0.00064 -0.00094 -0.00029 1.91005 A26 1.86720 0.00017 -0.00065 0.00124 0.00059 1.86779 A27 2.09579 -0.00001 0.00226 -0.00179 0.00047 2.09626 A28 2.14580 0.00014 -0.00293 0.00302 0.00009 2.14589 A29 2.04115 -0.00013 0.00062 -0.00118 -0.00056 2.04059 A30 2.06621 0.00012 -0.00003 0.00003 -0.00001 2.06620 A31 2.14570 -0.00006 0.00055 -0.00027 0.00027 2.14598 A32 2.07036 -0.00006 -0.00062 0.00034 -0.00028 2.07008 A33 2.05406 -0.00005 0.00022 -0.00049 -0.00027 2.05379 A34 2.08308 0.00015 -0.00036 0.00048 0.00012 2.08321 A35 2.14570 -0.00010 0.00015 -0.00000 0.00015 2.14585 A36 2.08612 0.00010 -0.00194 0.00211 0.00017 2.08629 A37 2.06294 -0.00011 0.00150 -0.00150 -0.00001 2.06294 A38 2.13368 0.00001 0.00043 -0.00058 -0.00015 2.13353 A39 2.03328 -0.00014 0.00325 -0.00395 -0.00069 2.03260 A40 2.02721 0.00000 -0.00036 -0.00010 -0.00047 2.02673 A41 2.06315 -0.00016 0.00256 -0.00313 -0.00059 2.06257 A42 2.19235 0.00015 -0.00207 0.00308 0.00101 2.19336 A43 2.23709 0.00023 -0.00074 0.00053 -0.00021 2.23688 A44 2.03775 -0.00013 0.00011 -0.00031 -0.00020 2.03755 A45 2.00833 -0.00010 0.00064 -0.00023 0.00040 2.00873 A46 1.96002 -0.00024 0.00032 -0.00063 -0.00032 1.95970 A47 2.19467 0.00024 -0.00062 0.00067 0.00005 2.19472 A48 2.12735 -0.00000 0.00033 -0.00003 0.00031 2.12765 A49 1.95934 0.00001 -0.00010 0.00024 0.00012 1.95945 A50 2.09673 -0.00001 0.00047 -0.00021 0.00025 2.09698 A51 2.22710 -0.00001 -0.00034 -0.00003 -0.00037 2.22673 A52 1.98833 -0.00013 0.00073 -0.00081 -0.00008 1.98825 A53 2.11372 0.00010 -0.00061 0.00093 0.00032 2.11404 A54 2.18109 0.00004 -0.00012 -0.00012 -0.00023 2.18085 A55 2.11819 0.00001 0.00045 -0.00034 0.00010 2.11829 A56 2.08516 -0.00001 -0.00007 -0.00000 -0.00007 2.08509 A57 2.07984 0.00001 -0.00037 0.00034 -0.00003 2.07981 A58 2.10529 -0.00003 0.00017 -0.00020 -0.00003 2.10525 A59 2.11105 0.00003 -0.00017 0.00030 0.00012 2.11118 A60 2.06682 0.00000 0.00000 -0.00009 -0.00009 2.06673 A61 2.08993 -0.00002 0.00036 -0.00033 0.00002 2.08995 A62 2.09714 -0.00001 0.00001 -0.00008 -0.00006 2.09707 A63 2.09612 0.00003 -0.00037 0.00041 0.00004 2.09616 A64 2.09592 0.00006 -0.00060 0.00064 0.00004 2.09596 A65 2.09323 0.00019 0.00025 -0.00002 0.00023 2.09346 A66 2.09404 -0.00025 0.00035 -0.00062 -0.00027 2.09377 A67 2.08996 -0.00006 0.00036 -0.00042 -0.00007 2.08989 A68 2.09476 0.00004 -0.00040 0.00045 0.00006 2.09482 A69 2.09846 0.00001 0.00004 -0.00003 0.00001 2.09847 A70 2.10544 0.00004 0.00009 -0.00002 0.00007 2.10551 A71 2.08501 0.00002 -0.00050 0.00047 -0.00003 2.08498 A72 2.09273 -0.00006 0.00041 -0.00045 -0.00004 2.09270 A73 3.15516 -0.00115 -0.00076 -0.01933 -0.02008 3.13508 A74 3.14263 -0.00007 -0.00020 -0.00055 -0.00075 3.14188 D1 -0.00828 0.00000 -0.00002 -0.00174 -0.00176 -0.01003 D2 3.08243 -0.00001 0.00043 -0.00148 -0.00105 3.08137 D3 0.00350 -0.00001 0.00022 0.00134 0.00156 0.00505 D4 3.13890 -0.00000 -0.00025 0.00089 0.00064 3.13953 D5 -2.82895 0.00005 0.00531 -0.00025 0.00506 -2.82389 D6 -0.70649 -0.00001 0.00503 0.00085 0.00588 -0.70060 D7 1.39005 0.00016 0.00420 0.00198 0.00618 1.39623 D8 0.00208 -0.00001 -0.00004 -0.00040 -0.00044 0.00164 D9 3.13547 0.00002 -0.00035 0.00060 0.00025 3.13572 D10 -0.00202 -0.00001 -0.00004 0.00009 0.00005 -0.00196 D11 -3.14132 0.00002 -0.00090 0.00119 0.00029 -3.14103 D12 -0.00010 -0.00002 -0.00011 -0.00044 -0.00055 -0.00065 D13 -3.13497 -0.00001 0.00056 -0.00087 -0.00031 -3.13528 D14 -0.00125 0.00002 0.00009 0.00052 0.00062 -0.00063 D15 -3.13479 -0.00001 0.00040 -0.00046 -0.00006 -3.13485 D16 0.00141 0.00002 0.00010 0.00023 0.00032 0.00173 D17 3.14082 -0.00001 0.00091 -0.00082 0.00009 3.14091 D18 3.13559 0.00001 -0.00065 0.00070 0.00005 3.13564 D19 -0.00819 -0.00002 0.00017 -0.00035 -0.00017 -0.00836 D20 1.76407 -0.00004 -0.00269 0.00112 -0.00157 1.76249 D21 -0.36550 -0.00003 -0.00156 -0.00047 -0.00203 -0.36753 D22 -2.43443 -0.00001 -0.00217 0.00001 -0.00216 -2.43659 D23 -1.36934 -0.00003 -0.00187 0.00059 -0.00128 -1.37062 D24 2.78428 -0.00002 -0.00074 -0.00100 -0.00174 2.78254 D25 0.71535 0.00000 -0.00135 -0.00052 -0.00187 0.71348 D26 0.01102 0.00001 -0.00021 0.00167 0.00147 0.01249 D27 -3.08193 0.00001 -0.00059 0.00140 0.00081 -3.08113 D28 -0.00848 -0.00002 0.00037 -0.00066 -0.00029 -0.00876 D29 -3.14044 -0.00001 0.00009 -0.00069 -0.00060 -3.14103 D30 1.14032 0.00008 0.00333 -0.00146 0.00187 1.14219 D31 -0.98755 0.00005 0.00312 -0.00182 0.00130 -0.98625 D32 -3.05401 -0.00003 0.00390 -0.00360 0.00030 -3.05371 D33 -3.04112 0.00006 0.00253 -0.00008 0.00245 -3.03866 D34 1.11419 0.00003 0.00232 -0.00044 0.00188 1.11608 D35 -0.95227 -0.00005 0.00310 -0.00222 0.00088 -0.95138 D36 -0.95473 0.00006 0.00214 0.00035 0.00249 -0.95224 D37 -3.08261 0.00003 0.00193 -0.00001 0.00192 -3.08069 D38 1.13412 -0.00005 0.00271 -0.00179 0.00092 1.13504 D39 -0.02516 0.00002 -0.00225 -0.00045 -0.00270 -0.02787 D40 -3.13393 0.00005 -0.00034 -0.00237 -0.00270 -3.13663 D41 2.02395 0.00008 -0.00175 -0.00077 -0.00252 2.02143 D42 -1.08481 0.00011 0.00017 -0.00269 -0.00252 -1.08733 D43 -2.16729 -0.00000 -0.00174 -0.00033 -0.00207 -2.16936 D44 1.00713 0.00003 0.00017 -0.00224 -0.00207 1.00506 D45 0.11654 -0.00001 0.00168 -0.00227 -0.00059 0.11595 D46 -3.03238 -0.00003 0.00239 -0.00312 -0.00073 -3.03311 D47 -1.89701 -0.00001 0.00053 0.00017 0.00070 -1.89632 D48 1.23726 -0.00003 0.00124 -0.00068 0.00056 1.23781 D49 2.26732 0.00008 0.00131 -0.00170 -0.00038 2.26694 D50 -0.88159 0.00007 0.00202 -0.00254 -0.00052 -0.88211 D51 -3.12434 0.00001 0.00092 -0.00063 0.00030 -3.12404 D52 -0.02912 0.00003 -0.00203 0.00194 -0.00009 -0.02921 D53 -0.01366 -0.00002 -0.00094 0.00125 0.00032 -0.01334 D54 3.08157 0.00000 -0.00389 0.00382 -0.00008 3.08149 D55 0.04521 0.00013 -0.00475 0.00538 0.00064 0.04586 D56 -3.13010 -0.00002 -0.00080 -0.00045 -0.00124 -3.13135 D57 -3.06451 0.00016 -0.00291 0.00353 0.00062 -3.06389 D58 0.04336 0.00002 0.00104 -0.00229 -0.00126 0.04210 D59 3.13585 0.00004 0.00001 0.00066 0.00067 3.13652 D60 -0.03387 0.00001 0.00055 0.00016 0.00072 -0.03315 D61 0.03859 0.00001 0.00281 -0.00178 0.00103 0.03962 D62 -3.13113 -0.00001 0.00335 -0.00228 0.00108 -3.13005 D63 -3.11515 -0.00001 0.00027 -0.00108 -0.00082 -3.11597 D64 0.05745 -0.00003 0.00074 -0.00172 -0.00098 0.05647 D65 0.05502 0.00002 -0.00029 -0.00056 -0.00086 0.05416 D66 -3.05557 0.00001 0.00018 -0.00120 -0.00102 -3.05658 D67 -0.02582 -0.00004 0.00033 -0.00037 -0.00004 -0.02586 D68 3.08346 -0.00002 -0.00015 0.00028 0.00013 3.08359 D69 3.08408 -0.00013 0.00323 -0.00404 -0.00080 3.08328 D70 -0.02316 0.00001 -0.00072 0.00184 0.00112 -0.02205 D71 0.05785 -0.00001 -0.00063 -0.00088 -0.00151 0.05634 D72 -3.13919 -0.00002 -0.00015 -0.00061 -0.00076 -3.13996 D73 -3.07652 0.00000 -0.00132 -0.00004 -0.00137 -3.07789 D74 0.00962 -0.00001 -0.00085 0.00023 -0.00062 0.00899 D75 0.00196 0.00002 -0.00039 -0.00071 -0.00110 0.00086 D76 3.13349 0.00001 -0.00010 -0.00068 -0.00078 3.13271 D77 -3.13287 0.00001 0.00013 -0.00023 -0.00010 -3.13298 D78 -0.00135 0.00000 0.00041 -0.00019 0.00022 -0.00112 D79 -3.02355 -0.00003 -0.00119 -0.00098 -0.00217 -3.02573 D80 0.11644 -0.00003 -0.00093 -0.00123 -0.00216 0.11428 D81 0.12878 -0.00002 -0.00151 -0.00101 -0.00252 0.12626 D82 -3.01441 -0.00002 -0.00125 -0.00126 -0.00251 -3.01691 D83 3.14096 -0.00001 0.00060 -0.00052 0.00008 3.14104 D84 0.00744 -0.00001 0.00073 -0.00072 0.00001 0.00745 D85 0.00096 -0.00000 0.00034 -0.00027 0.00006 0.00103 D86 -3.13256 -0.00000 0.00046 -0.00047 -0.00001 -3.13256 D87 3.14081 0.00000 -0.00052 0.00045 -0.00006 3.14074 D88 0.00209 0.00001 -0.00071 0.00061 -0.00010 0.00199 D89 -0.00235 0.00000 -0.00026 0.00021 -0.00005 -0.00240 D90 -3.14106 0.00000 -0.00045 0.00036 -0.00009 -3.14115 D91 0.00063 0.00000 -0.00015 0.00014 -0.00001 0.00062 D92 -3.13898 0.00000 -0.00006 -0.00000 -0.00006 -3.13905 D93 3.13435 0.00000 -0.00028 0.00034 0.00006 3.13441 D94 -0.00526 0.00000 -0.00019 0.00019 0.00001 -0.00526 D95 -0.00088 0.00000 -0.00011 0.00005 -0.00006 -0.00094 D96 3.14089 0.00000 -0.00012 0.00003 -0.00009 3.14080 D97 3.13873 0.00000 -0.00020 0.00019 -0.00001 3.13873 D98 -0.00267 0.00000 -0.00022 0.00018 -0.00004 -0.00271 D99 -0.00048 -0.00000 0.00019 -0.00011 0.00007 -0.00041 D100 3.14058 0.00000 0.00020 -0.00009 0.00010 3.14069 D101 3.14093 -0.00000 0.00020 -0.00009 0.00010 3.14103 D102 -0.00119 -0.00000 0.00021 -0.00008 0.00013 -0.00106 D103 0.00211 0.00000 0.00000 -0.00002 -0.00002 0.00209 D104 3.14081 0.00000 0.00019 -0.00017 0.00002 3.14083 D105 -3.13896 -0.00000 -0.00001 -0.00004 -0.00005 -3.13901 D106 -0.00026 -0.00000 0.00018 -0.00019 -0.00001 -0.00027 Item Value Threshold Converged? Maximum Force 0.001147 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.037943 0.001800 NO RMS Displacement 0.004047 0.001200 NO Predicted change in Energy=-1.664249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.110995 5.355370 7.709050 2 9 0 -0.393777 7.469951 1.387487 3 9 0 2.900550 10.181265 4.797129 4 8 0 2.640156 5.930876 5.018391 5 1 0 1.705574 5.732608 4.877628 6 7 0 5.321582 6.016732 1.718557 7 7 0 4.970420 8.092464 2.541345 8 7 0 4.764674 7.154876 3.508340 9 7 0 1.845192 7.742773 8.744536 10 7 0 0.004316 9.098012 16.011076 11 6 0 5.300253 7.361138 1.492404 12 6 0 4.978953 5.925751 2.992902 13 6 0 4.368361 7.531459 4.851502 14 6 0 2.838622 7.332572 5.103749 15 6 0 1.969622 8.120403 4.070498 16 6 0 1.143516 7.428992 3.175050 17 6 0 0.405002 8.161565 2.260780 18 6 0 0.418212 9.551560 2.218126 19 6 0 1.253518 10.258900 3.085048 20 6 0 1.997072 9.513081 3.959457 21 6 0 2.487349 7.852156 6.454819 22 6 0 2.143780 7.137111 7.576316 23 6 0 1.714230 5.517418 9.330978 24 6 0 1.610959 6.876493 9.726161 25 6 0 1.266421 7.337418 11.082807 26 6 0 1.153216 6.437501 12.153063 27 6 0 0.828680 6.888470 13.424173 28 6 0 0.610798 8.256099 13.642457 29 6 0 0.721936 9.165039 12.578556 30 6 0 1.048095 8.705248 11.312927 31 6 0 0.275107 8.725521 14.950717 32 1 0 5.538602 7.808273 0.539160 33 1 0 4.877276 5.021692 3.571380 34 1 0 1.089177 6.349572 3.138355 35 1 0 -0.252243 10.050836 1.522049 36 1 0 2.507775 8.927711 6.584030 37 1 0 1.562526 4.640495 9.942367 38 1 0 1.323449 5.378377 12.010287 39 1 0 0.745650 6.187839 14.244849 40 1 0 0.552656 10.220694 12.748118 41 1 0 1.133720 9.403257 10.491125 42 1 0 4.645651 8.570733 4.998354 43 1 0 4.907377 6.907700 5.564898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.120919 0.000000 3 F 5.691393 5.461636 0.000000 4 O 2.801939 4.975637 4.264102 0.000000 5 H 2.885069 4.427948 4.607060 0.965695 0.000000 6 N 6.828709 5.906503 5.716846 4.252802 4.809986 7 N 6.509468 5.522093 3.706212 4.029684 4.656861 8 N 5.284524 5.586314 3.780868 2.879585 3.640864 9 N 2.615832 7.695037 4.758367 4.218897 4.360417 10 N 9.347144 14.719321 11.632464 11.739570 11.754739 11 C 7.269193 5.696036 4.963154 4.642667 5.199382 12 C 5.549105 5.816196 5.067977 3.093963 3.782130 13 C 4.242245 5.889069 3.029670 2.361442 3.213562 14 C 3.350576 4.927259 2.865817 1.418247 1.973528 15 C 4.572139 3.634184 2.375242 2.478335 2.534314 16 C 5.078688 2.358035 3.646000 2.807523 2.468278 17 C 6.361508 1.370773 4.091456 4.192411 3.799897 18 C 7.115038 2.383775 3.634527 5.088012 4.828524 19 C 6.794208 3.656983 2.376965 4.938863 4.889275 20 C 5.599910 4.062704 1.401584 3.790394 3.901280 21 C 2.819340 5.841646 2.888499 2.403745 2.755211 22 C 1.786979 6.697132 4.190878 2.871300 3.073690 23 C 1.677598 8.447197 6.611703 4.430202 4.458555 24 C 2.575381 8.596781 6.072884 4.910858 4.982539 25 C 4.003007 9.837330 7.089965 6.375159 6.424370 26 C 4.673072 10.925053 8.436748 7.305559 7.330343 27 C 6.054532 12.112569 9.463669 8.651912 8.668817 28 C 6.772750 12.321181 9.337509 9.159665 9.186336 29 C 6.336810 11.373573 8.144304 8.443664 8.488429 30 C 5.033823 10.105410 6.932954 7.060664 7.119125 31 C 8.195740 13.637635 10.588083 10.585584 10.605230 32 H 8.317002 6.002269 5.542626 5.655892 6.150023 33 H 4.988382 6.208652 5.659602 2.815167 3.503052 34 H 4.787880 2.553418 4.551316 2.472929 1.945677 35 H 8.118576 2.588263 4.547886 6.128984 5.808619 36 H 3.766261 6.127653 2.217811 3.383750 3.709989 37 H 2.408230 9.220571 7.678797 5.203067 5.183123 38 H 4.372803 10.962091 8.808214 7.136216 7.151666 39 H 6.728584 12.971270 10.480957 9.422457 9.427275 40 H 7.175793 11.727159 8.290500 9.083439 9.133277 41 H 5.008034 9.431179 6.012369 6.654140 6.731421 42 H 4.910286 6.296501 2.383209 3.315306 4.088225 43 H 3.850567 6.772675 3.915744 2.528467 3.479184 6 7 8 9 10 6 N 0.000000 7 N 2.260300 0.000000 8 N 2.192907 1.362528 0.000000 9 N 8.026761 6.954777 6.023848 0.000000 10 N 15.557753 14.391211 13.518698 7.617617 0.000000 11 C 1.363462 1.320570 2.096041 8.042171 15.551704 12 C 1.322735 2.213283 1.349941 6.797302 14.292764 13 C 3.608098 2.452351 1.450160 4.644002 12.084497 14 C 4.399551 3.418759 2.507306 3.796116 11.407008 15 C 4.603551 3.368067 3.010079 4.690919 12.140657 16 C 4.644576 3.935349 3.646780 5.622275 12.994112 17 C 5.391389 4.574553 4.645058 6.654970 13.787970 18 C 6.065279 4.791244 5.128398 6.921128 13.806610 19 C 6.034270 4.336405 4.705566 6.221799 13.038035 20 C 5.319629 3.587477 3.663912 5.104317 12.222311 21 C 5.816686 4.640978 3.788687 2.380574 9.951866 22 C 6.757737 5.852651 4.839197 1.349341 8.920068 23 C 8.438676 7.958188 6.774186 2.305053 7.769695 24 C 8.867335 8.024098 6.977443 1.329997 6.856866 25 C 10.289690 9.340572 8.345277 2.442703 5.383347 26 C 11.244165 10.473542 9.396196 3.714919 4.825200 27 C 12.568513 11.706389 10.671774 4.864373 3.500531 28 C 13.014824 11.927605 11.007620 5.077092 2.585922 29 C 12.206890 10.951970 10.131797 4.240784 3.507373 30 C 10.841713 9.628125 8.782266 2.856283 4.828700 31 C 14.418547 13.283044 12.391575 6.476700 1.156044 32 H 2.155850 2.100557 3.137183 8.998542 16.482473 33 H 2.149527 3.240261 2.137084 6.584782 13.968112 34 H 4.476590 4.296294 3.780831 5.825962 13.207490 35 H 6.883322 5.670131 6.123837 7.867065 14.522589 36 H 6.329623 4.806824 4.206709 2.551643 9.755281 37 H 9.146343 8.849009 7.613972 3.337488 7.689388 38 H 11.059488 10.503691 9.342435 4.065429 5.619796 39 H 13.337031 12.587624 11.504796 5.820674 3.483998 40 H 12.730560 11.323613 10.607254 4.882562 3.493993 41 H 10.293915 8.923981 8.185250 2.512762 5.642569 42 H 4.211516 2.524106 2.058873 4.749944 11.962443 43 H 3.969853 3.248002 2.076269 4.492707 11.745641 11 12 13 14 15 11 C 0.000000 12 C 2.101205 0.000000 13 C 3.490125 2.530911 0.000000 14 C 4.370613 3.319011 1.563101 0.000000 15 C 4.279737 3.877341 2.590515 1.563152 0.000000 16 C 4.484905 4.123528 3.636016 2.569545 1.400831 17 C 5.019420 5.143529 4.776723 3.833042 2.392658 18 C 5.399902 5.877680 5.159375 4.371397 2.808268 19 C 5.225859 5.715201 4.501282 3.892442 2.461115 20 C 4.650614 4.763903 3.216455 2.602351 1.397368 21 C 5.725303 4.680171 2.492324 1.489547 2.454585 22 C 6.857659 5.523882 3.539616 2.575771 3.645264 23 C 8.814880 7.141174 5.582694 4.735874 5.874811 24 C 9.035515 7.588416 5.638665 4.804358 5.801937 25 C 10.404240 9.012340 6.963394 6.182312 7.090842 26 C 11.476092 9.940156 8.052745 7.303052 8.296176 27 C 12.750902 11.267786 9.296960 8.571263 9.503191 28 C 13.054338 11.744119 9.587767 8.872747 9.668879 29 C 12.129213 10.977246 8.698986 7.981919 8.662277 30 C 10.785646 9.612495 7.358802 6.606369 7.324209 31 C 14.430517 13.151206 10.962420 10.270087 11.027997 32 H 1.079542 3.142919 4.476871 5.324627 5.030445 33 H 3.158174 1.078099 2.862976 3.441574 4.278501 34 H 4.633097 3.915500 3.883912 2.808847 2.186302 35 H 6.169730 6.822400 6.227559 5.456279 3.893308 36 H 6.014710 5.292889 2.900509 2.201172 2.694290 37 H 9.631946 7.849772 6.492094 5.682246 6.837714 38 H 11.418064 9.745541 8.071893 7.335863 8.424755 39 H 13.592126 12.024801 10.156983 9.447256 10.428342 40 H 12.546228 11.541355 9.173229 8.485474 9.039917 41 H 10.124585 9.116041 6.765491 6.018159 6.600674 42 H 3.766074 3.335994 1.085609 2.193059 2.867899 43 H 4.116451 2.753999 1.090205 2.161694 3.512019 16 17 18 19 20 16 C 0.000000 17 C 1.384903 0.000000 18 C 2.438661 1.390712 0.000000 19 C 2.833475 2.407947 1.396288 0.000000 20 C 2.384802 2.691985 2.350854 1.368835 0.000000 21 C 3.569571 4.692746 5.011873 4.320893 3.037413 22 C 4.522926 5.685752 6.125141 5.541626 4.329945 23 C 6.471111 7.661155 8.279289 7.855288 6.700639 24 C 6.590964 7.670570 8.059107 7.461422 6.352602 25 C 7.909242 8.902215 9.176299 8.514657 7.483949 26 C 9.032600 10.069235 10.437460 9.840836 8.792410 27 C 10.268193 11.243736 11.525451 10.882913 9.891136 28 C 10.513539 11.383930 11.499159 10.764905 9.862163 29 C 9.571704 10.371302 10.372086 9.571092 8.719861 30 C 8.237898 9.091233 9.155785 8.375800 7.458329 31 C 11.878613 12.703126 12.760161 12.004276 11.153171 32 H 5.138925 5.426107 5.663600 5.554193 5.210300 33 H 4.460172 5.619405 6.498788 6.387212 5.349650 34 H 1.081410 2.126395 3.398492 3.913144 3.392090 35 H 3.399210 2.132379 1.087800 2.180269 3.359993 36 H 3.965918 4.868174 4.880223 3.948177 2.737126 37 H 7.331293 8.529043 9.224528 8.870445 7.728269 38 H 9.071869 10.180499 10.682759 10.172723 9.075539 39 H 11.146263 12.150289 12.492553 11.890022 10.881754 40 H 9.989311 10.688595 10.552087 9.688529 8.934630 41 H 7.577781 8.355321 8.305206 7.456302 6.589395 42 H 4.110105 5.064074 5.153924 4.244669 2.997049 43 H 4.488849 5.723701 6.192211 5.543544 4.223189 21 22 23 24 25 21 C 0.000000 22 C 1.373711 0.000000 23 C 3.784310 2.426264 0.000000 24 C 3.524436 2.230169 1.419126 0.000000 25 C 4.813927 3.620134 2.565509 1.473652 0.000000 26 C 6.020892 4.734690 3.020836 2.508406 1.402895 27 C 7.228538 5.999062 4.406611 3.779867 2.423874 28 C 7.439539 6.356118 5.225590 4.270950 2.797431 29 C 6.506957 5.581805 4.983628 3.763504 2.423618 30 C 5.138134 4.197838 3.812363 2.485757 1.404129 31 C 8.822531 7.771537 6.629062 5.700824 4.227323 32 H 6.656357 7.841991 9.857479 10.034718 11.386032 33 H 4.694411 5.290227 6.589656 7.210439 8.649994 34 H 3.900203 4.629028 6.279471 6.629410 8.007595 35 H 6.055723 7.133363 9.241119 8.991964 10.053710 36 H 1.083481 2.079272 4.450341 3.858077 4.930415 37 H 4.830430 3.488430 1.079724 2.246948 2.943072 38 H 6.191726 4.840061 2.711225 2.746679 2.168251 39 H 8.154018 6.879332 5.053091 4.652047 3.404591 40 H 6.997043 6.227977 5.928482 4.629893 3.405290 41 H 4.531003 3.827761 4.096666 2.682809 2.152995 42 H 2.701095 3.867883 6.057028 5.867875 7.068298 43 H 2.745996 3.425769 5.129564 5.308809 6.624843 26 27 28 29 30 26 C 0.000000 27 C 1.387233 0.000000 28 C 2.412429 1.401974 0.000000 29 C 2.794013 2.430890 1.403712 0.000000 30 C 2.420652 2.793955 2.412400 1.385498 0.000000 31 C 3.719272 2.451844 1.429892 2.453565 3.719064 32 H 12.489730 13.749652 14.006433 13.037950 11.706548 33 H 9.461417 10.814505 11.405736 10.750041 9.389502 34 H 9.015364 10.303219 10.686433 9.857947 8.507322 35 H 11.315917 12.362423 12.282924 11.134631 9.968088 36 H 6.249009 7.332491 7.339685 6.259384 4.954051 37 H 2.878183 4.208906 5.260137 5.303544 4.320334 38 H 1.082177 2.127028 3.384248 3.876023 3.410308 39 H 2.145695 1.082260 2.158416 3.411863 3.876207 40 H 3.876508 3.411298 2.159365 1.082504 2.145183 41 H 3.399725 3.875561 3.394159 2.140954 1.081623 42 H 8.242429 9.401792 9.544608 8.556179 7.268723 43 H 7.597284 8.854622 9.248012 8.473777 7.152976 31 32 33 34 35 31 C 0.000000 32 H 15.370058 0.000000 33 H 12.821374 4.170940 0.000000 34 H 12.076413 5.355465 4.037384 0.000000 35 H 13.504210 6.287212 7.470208 4.255727 0.000000 36 H 8.661821 6.854159 5.472437 4.531214 5.873905 37 H 6.590027 10.689448 7.191826 7.031329 10.171870 38 H 4.576956 12.460283 9.163627 8.928005 11.589557 39 H 2.675723 14.609725 11.504484 11.112982 13.333723 40 H 2.676569 13.406643 11.399319 10.374053 11.256169 41 H 4.591787 10.999479 9.005287 7.961796 9.098603 42 H 10.870839 4.611195 3.832179 4.587120 6.185853 43 H 10.623370 5.144659 2.744457 4.558319 7.269499 36 37 38 39 40 36 H 0.000000 37 H 5.527400 0.000000 38 H 6.591257 2.208601 0.000000 39 H 8.324670 4.644664 2.445883 0.000000 40 H 6.594716 6.326981 4.958483 4.305969 0.000000 41 H 4.168880 4.813409 4.306218 4.957818 2.469789 42 H 2.685575 7.028207 8.390194 10.314351 8.918173 43 H 3.298054 5.957389 7.531693 9.652963 9.029849 41 42 43 41 H 0.000000 42 H 6.572464 0.000000 43 H 6.688497 1.776274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3072314 0.0580141 0.0547342 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.6164418717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.37D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-49845.chk" B after Tr= 0.000989 0.000075 -0.000766 Rot= 1.000000 -0.000037 -0.000015 -0.000068 Ang= -0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 38063532. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1933 40. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 903 537. Error on total polarization charges = 0.02607 SCF Done: E(RB3LYP) = -1755.13510910 A.U. after 15 cycles NFock= 15 Conv=0.79D-09 -V/T= 2.0034 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 0.000079969 0.000116326 0.000338252 2 9 -0.000033336 -0.000079611 -0.000022492 3 9 0.000040539 -0.000048209 -0.000171058 4 8 -0.000065986 -0.000197208 0.000114950 5 1 0.000002776 -0.000005283 -0.000092661 6 7 0.000077510 -0.000107087 -0.000133736 7 7 0.000022066 -0.000005815 -0.000004015 8 7 0.000008771 0.000024520 -0.000118603 9 7 0.000088550 -0.000030914 -0.000279246 10 7 -0.000055499 0.000324585 0.000027154 11 6 -0.000060604 0.000071965 0.000042877 12 6 -0.000049887 0.000069664 0.000078108 13 6 -0.000077500 -0.000007716 0.000097703 14 6 -0.000145486 0.000092247 0.000086565 15 6 -0.000001286 -0.000062205 -0.000011964 16 6 0.000120429 0.000135313 -0.000009255 17 6 -0.000092508 -0.000063609 -0.000197579 18 6 0.000037484 0.000016567 0.000103677 19 6 0.000039746 0.000207985 0.000085989 20 6 0.000030170 0.000085630 0.000003834 21 6 0.000084857 -0.000138003 -0.000104270 22 6 -0.000079080 0.000007684 -0.000039691 23 6 -0.000088150 0.000058019 -0.000190084 24 6 0.000035464 -0.000212605 0.000300922 25 6 -0.000024750 0.000114506 0.000033747 26 6 0.000017379 -0.000099444 -0.000057766 27 6 -0.000033441 -0.000027423 0.000226052 28 6 -0.000020729 0.000271784 -0.000142423 29 6 -0.000013674 0.000078556 0.000004666 30 6 0.000050824 -0.000066044 -0.000084151 31 6 0.000098632 -0.000662652 0.000055384 32 1 -0.000010428 -0.000024520 0.000016489 33 1 0.000011515 0.000061353 0.000006486 34 1 -0.000016507 0.000064695 0.000037410 35 1 -0.000017918 -0.000066277 -0.000009369 36 1 0.000002153 -0.000027910 0.000011131 37 1 -0.000010780 -0.000006867 -0.000035187 38 1 -0.000030534 0.000072837 0.000025293 39 1 0.000004316 0.000024728 -0.000037710 40 1 0.000017585 -0.000046678 -0.000018198 41 1 -0.000008517 0.000003361 0.000021268 42 1 0.000060598 0.000031083 0.000015245 43 1 0.000005270 0.000052673 0.000026258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662652 RMS 0.000112810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660724 RMS 0.000083178 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -6.65D-06 DEPred=-1.66D-05 R= 3.99D-01 Trust test= 3.99D-01 RLast= 2.56D-02 DXMaxT set to 4.01D-01 ITU= 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00245 0.00619 0.00858 0.01021 0.01085 Eigenvalues --- 0.01182 0.01436 0.01512 0.01610 0.01687 Eigenvalues --- 0.01722 0.01757 0.01774 0.01971 0.02049 Eigenvalues --- 0.02055 0.02103 0.02115 0.02121 0.02121 Eigenvalues --- 0.02156 0.02157 0.02158 0.02188 0.02192 Eigenvalues --- 0.02194 0.02232 0.02243 0.02284 0.02307 Eigenvalues --- 0.02395 0.02438 0.02480 0.02498 0.03102 Eigenvalues --- 0.04101 0.04628 0.05461 0.06558 0.07085 Eigenvalues --- 0.07603 0.08484 0.09449 0.12179 0.12854 Eigenvalues --- 0.15761 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16009 0.16043 0.16051 Eigenvalues --- 0.16126 0.17458 0.19601 0.21540 0.22040 Eigenvalues --- 0.22122 0.22755 0.22985 0.23606 0.23707 Eigenvalues --- 0.23777 0.24060 0.24411 0.24931 0.24991 Eigenvalues --- 0.24998 0.25011 0.25135 0.25322 0.25751 Eigenvalues --- 0.26056 0.26429 0.26988 0.27738 0.31412 Eigenvalues --- 0.33407 0.34351 0.34619 0.35124 0.35175 Eigenvalues --- 0.35311 0.35521 0.35543 0.35577 0.35691 Eigenvalues --- 0.35752 0.35854 0.36033 0.36124 0.36186 Eigenvalues --- 0.38513 0.40918 0.41004 0.41410 0.41567 Eigenvalues --- 0.42202 0.42833 0.43968 0.45166 0.45234 Eigenvalues --- 0.45601 0.46094 0.46456 0.46625 0.47606 Eigenvalues --- 0.48057 0.48679 0.49129 0.50671 0.51602 Eigenvalues --- 0.52755 0.53410 0.54162 0.54230 0.55015 Eigenvalues --- 0.59069 0.62637 1.30824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.15332065D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70913 0.20958 0.17858 -0.02564 -0.07165 Iteration 1 RMS(Cart)= 0.00433435 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37690 -0.00005 0.00033 -0.00054 -0.00021 3.37669 R2 3.17020 -0.00015 0.00086 -0.00117 -0.00031 3.16989 R3 2.59039 0.00008 -0.00042 0.00054 0.00012 2.59051 R4 2.64861 -0.00010 -0.00045 0.00028 -0.00017 2.64843 R5 1.82490 0.00001 0.00002 -0.00003 -0.00001 1.82489 R6 2.68010 0.00021 0.00011 0.00013 0.00024 2.68034 R7 2.57657 0.00005 -0.00007 0.00014 0.00007 2.57664 R8 2.49961 0.00009 0.00015 -0.00015 0.00000 2.49961 R9 2.57480 -0.00002 0.00036 -0.00050 -0.00014 2.57467 R10 2.49552 -0.00001 -0.00001 0.00000 -0.00001 2.49551 R11 2.55102 -0.00008 0.00001 -0.00007 -0.00005 2.55097 R12 2.74040 0.00008 -0.00008 0.00020 0.00012 2.74053 R13 2.54988 -0.00006 -0.00013 0.00011 -0.00003 2.54986 R14 2.51333 0.00027 0.00013 0.00021 0.00034 2.51367 R15 2.18461 0.00014 -0.00006 0.00013 0.00007 2.18468 R16 2.04004 -0.00003 0.00016 -0.00024 -0.00008 2.03996 R17 2.03731 -0.00005 0.00010 -0.00019 -0.00010 2.03722 R18 2.95383 0.00001 -0.00024 0.00031 0.00006 2.95390 R19 2.05150 0.00005 0.00011 -0.00007 0.00004 2.05154 R20 2.06019 -0.00001 0.00011 -0.00013 -0.00002 2.06017 R21 2.95393 0.00015 -0.00052 0.00096 0.00043 2.95436 R22 2.81484 -0.00005 -0.00018 0.00003 -0.00015 2.81469 R23 2.64719 -0.00007 0.00017 -0.00024 -0.00007 2.64711 R24 2.64064 0.00013 -0.00052 0.00064 0.00012 2.64076 R25 2.61709 0.00001 0.00016 -0.00017 -0.00001 2.61707 R26 2.04357 -0.00006 0.00007 -0.00020 -0.00013 2.04344 R27 2.62806 0.00006 0.00004 0.00001 0.00005 2.62811 R28 2.63860 0.00014 -0.00052 0.00071 0.00020 2.63880 R29 2.05564 -0.00001 0.00006 -0.00009 -0.00003 2.05561 R30 2.58672 0.00005 -0.00014 0.00024 0.00010 2.58682 R31 2.59594 0.00014 0.00016 0.00005 0.00021 2.59615 R32 2.04748 -0.00003 0.00010 -0.00010 0.00000 2.04748 R33 2.68176 -0.00009 -0.00035 0.00022 -0.00013 2.68163 R34 2.04038 -0.00001 0.00004 -0.00007 -0.00002 2.04036 R35 2.78480 0.00005 -0.00009 0.00020 0.00011 2.78491 R36 2.65109 0.00007 -0.00007 0.00016 0.00008 2.65117 R37 2.65342 -0.00006 -0.00005 -0.00003 -0.00008 2.65334 R38 2.62149 0.00006 -0.00001 0.00011 0.00010 2.62159 R39 2.04502 -0.00008 0.00016 -0.00031 -0.00015 2.04487 R40 2.64935 -0.00005 -0.00001 -0.00005 -0.00005 2.64929 R41 2.04517 -0.00005 0.00011 -0.00019 -0.00008 2.04509 R42 2.65263 0.00006 -0.00007 0.00013 0.00006 2.65269 R43 2.70210 -0.00004 0.00009 -0.00015 -0.00006 2.70204 R44 2.61821 0.00004 0.00007 -0.00003 0.00004 2.61826 R45 2.04564 -0.00005 0.00010 -0.00019 -0.00009 2.04555 R46 2.04397 -0.00001 0.00008 -0.00010 -0.00002 2.04395 A1 1.55064 0.00016 -0.00021 0.00061 0.00040 1.55103 A2 1.92529 0.00002 -0.00009 0.00018 0.00009 1.92538 A3 1.79627 -0.00010 0.00100 -0.00152 -0.00051 1.79576 A4 1.79298 -0.00001 0.00109 -0.00147 -0.00038 1.79260 A5 1.90878 0.00001 -0.00057 0.00070 0.00014 1.90892 A6 2.11755 0.00003 0.00018 -0.00018 -0.00000 2.11754 A7 2.25683 -0.00004 0.00039 -0.00052 -0.00013 2.25670 A8 1.96666 0.00014 -0.00013 0.00059 0.00046 1.96712 A9 2.00227 0.00004 -0.00127 0.00180 0.00053 2.00280 A10 2.15485 -0.00004 0.00061 -0.00092 -0.00031 2.15453 A11 2.12604 -0.00000 0.00066 -0.00087 -0.00021 2.12582 A12 1.92447 0.00005 -0.00026 0.00049 0.00023 1.92470 A13 2.21311 0.00001 0.00016 -0.00018 -0.00002 2.21309 A14 2.14560 -0.00006 0.00010 -0.00031 -0.00021 2.14540 A15 1.96480 -0.00003 0.00024 -0.00030 -0.00006 1.96474 A16 1.87978 -0.00003 -0.00046 0.00016 -0.00030 1.87948 A17 1.89905 0.00005 0.00065 -0.00031 0.00033 1.89938 A18 1.92831 0.00002 -0.00057 0.00056 -0.00000 1.92831 A19 1.88122 0.00002 0.00009 0.00019 0.00028 1.88151 A20 1.91020 -0.00003 0.00007 -0.00033 -0.00026 1.90994 A21 1.82657 0.00016 0.00062 -0.00023 0.00039 1.82696 A22 1.96118 -0.00001 0.00002 0.00053 0.00055 1.96173 A23 1.94587 -0.00007 0.00048 -0.00037 0.00011 1.94598 A24 1.95332 -0.00018 -0.00078 0.00018 -0.00061 1.95271 A25 1.91005 -0.00011 0.00026 -0.00094 -0.00068 1.90937 A26 1.86779 0.00020 -0.00057 0.00075 0.00018 1.86797 A27 2.09626 -0.00007 0.00084 -0.00071 0.00012 2.09638 A28 2.14589 0.00012 -0.00136 0.00141 0.00005 2.14594 A29 2.04059 -0.00006 0.00050 -0.00068 -0.00019 2.04041 A30 2.06620 0.00014 -0.00000 0.00031 0.00030 2.06650 A31 2.14598 -0.00009 0.00012 -0.00023 -0.00011 2.14587 A32 2.07008 -0.00005 -0.00015 -0.00000 -0.00016 2.06993 A33 2.05379 -0.00001 0.00023 -0.00024 -0.00001 2.05378 A34 2.08321 0.00013 -0.00020 0.00053 0.00033 2.08353 A35 2.14585 -0.00012 -0.00003 -0.00031 -0.00034 2.14551 A36 2.08629 0.00009 -0.00082 0.00113 0.00031 2.08660 A37 2.06294 -0.00012 0.00056 -0.00101 -0.00045 2.06249 A38 2.13353 0.00003 0.00025 -0.00011 0.00015 2.13368 A39 2.03260 -0.00009 0.00156 -0.00189 -0.00033 2.03227 A40 2.02673 -0.00000 -0.00005 -0.00009 -0.00014 2.02659 A41 2.06257 -0.00004 0.00138 -0.00146 -0.00008 2.06249 A42 2.19336 0.00004 -0.00126 0.00144 0.00018 2.19354 A43 2.23688 0.00024 -0.00010 0.00087 0.00077 2.23765 A44 2.03755 -0.00011 0.00006 -0.00047 -0.00041 2.03714 A45 2.00873 -0.00014 0.00004 -0.00041 -0.00036 2.00837 A46 1.95970 -0.00017 0.00019 -0.00068 -0.00050 1.95920 A47 2.19472 0.00023 -0.00019 0.00075 0.00056 2.19528 A48 2.12765 -0.00005 -0.00000 -0.00009 -0.00009 2.12756 A49 1.95945 0.00001 -0.00011 0.00011 -0.00001 1.95944 A50 2.09698 -0.00003 0.00009 -0.00018 -0.00009 2.09688 A51 2.22673 0.00002 0.00004 0.00008 0.00012 2.22685 A52 1.98825 -0.00013 0.00029 -0.00062 -0.00033 1.98792 A53 2.11404 0.00005 -0.00038 0.00052 0.00014 2.11418 A54 2.18085 0.00008 0.00008 0.00010 0.00018 2.18104 A55 2.11829 0.00000 0.00016 -0.00015 0.00001 2.11830 A56 2.08509 -0.00002 -0.00001 -0.00003 -0.00004 2.08505 A57 2.07981 0.00001 -0.00014 0.00018 0.00003 2.07984 A58 2.10525 0.00002 0.00008 -0.00005 0.00003 2.10528 A59 2.11118 0.00001 -0.00013 0.00017 0.00005 2.11122 A60 2.06673 -0.00003 0.00005 -0.00012 -0.00007 2.06666 A61 2.08995 -0.00006 0.00014 -0.00026 -0.00012 2.08983 A62 2.09707 0.00003 0.00004 0.00001 0.00005 2.09712 A63 2.09616 0.00003 -0.00018 0.00026 0.00007 2.09624 A64 2.09596 0.00005 -0.00027 0.00039 0.00013 2.09608 A65 2.09346 -0.00015 0.00007 -0.00023 -0.00016 2.09329 A66 2.09377 0.00010 0.00020 -0.00016 0.00004 2.09381 A67 2.08989 -0.00001 0.00017 -0.00022 -0.00005 2.08984 A68 2.09482 0.00002 -0.00019 0.00027 0.00008 2.09489 A69 2.09847 -0.00001 0.00002 -0.00004 -0.00002 2.09845 A70 2.10551 -0.00001 0.00002 -0.00003 -0.00001 2.10550 A71 2.08498 0.00003 -0.00019 0.00029 0.00010 2.08508 A72 2.09270 -0.00001 0.00018 -0.00026 -0.00009 2.09261 A73 3.13508 0.00066 0.00360 0.00383 0.00743 3.14251 A74 3.14188 -0.00002 -0.00007 -0.00091 -0.00098 3.14091 D1 -0.01003 0.00008 0.00068 0.00115 0.00183 -0.00820 D2 3.08137 0.00004 0.00058 0.00050 0.00108 3.08245 D3 0.00505 -0.00009 -0.00051 -0.00151 -0.00202 0.00303 D4 3.13953 -0.00003 -0.00038 -0.00028 -0.00066 3.13887 D5 -2.82389 0.00007 -0.00013 0.00149 0.00135 -2.82254 D6 -0.70060 -0.00006 -0.00068 0.00186 0.00118 -0.69943 D7 1.39623 0.00014 -0.00106 0.00293 0.00187 1.39810 D8 0.00164 0.00002 0.00010 0.00017 0.00028 0.00192 D9 3.13572 0.00001 -0.00020 0.00045 0.00025 3.13597 D10 -0.00196 -0.00001 -0.00005 -0.00019 -0.00024 -0.00221 D11 -3.14103 0.00000 -0.00048 0.00069 0.00021 -3.14082 D12 -0.00065 0.00001 0.00008 -0.00005 0.00003 -0.00062 D13 -3.13528 0.00001 0.00030 -0.00019 0.00010 -3.13518 D14 -0.00063 -0.00002 -0.00011 -0.00008 -0.00020 -0.00083 D15 -3.13485 -0.00001 0.00018 -0.00035 -0.00017 -3.13501 D16 0.00173 0.00000 -0.00001 0.00016 0.00015 0.00188 D17 3.14091 -0.00001 0.00039 -0.00068 -0.00029 3.14062 D18 3.13564 -0.00000 -0.00026 0.00032 0.00006 3.13571 D19 -0.00836 -0.00002 0.00015 -0.00052 -0.00037 -0.00873 D20 1.76249 -0.00004 -0.00072 -0.00037 -0.00108 1.76141 D21 -0.36753 -0.00002 0.00016 -0.00100 -0.00084 -0.36837 D22 -2.43659 0.00001 -0.00002 -0.00052 -0.00054 -2.43713 D23 -1.37062 -0.00004 -0.00044 -0.00055 -0.00099 -1.37161 D24 2.78254 -0.00002 0.00043 -0.00118 -0.00075 2.78180 D25 0.71348 0.00001 0.00025 -0.00070 -0.00045 0.71303 D26 0.01249 -0.00005 -0.00067 -0.00043 -0.00110 0.01139 D27 -3.08113 -0.00002 -0.00057 0.00017 -0.00040 -3.08153 D28 -0.00876 -0.00002 0.00028 -0.00074 -0.00046 -0.00922 D29 -3.14103 0.00001 0.00029 -0.00010 0.00019 -3.14084 D30 1.14219 0.00006 0.00175 0.00182 0.00358 1.14577 D31 -0.98625 0.00007 0.00177 0.00122 0.00300 -0.98326 D32 -3.05371 0.00001 0.00280 0.00079 0.00359 -3.05012 D33 -3.03866 0.00002 0.00093 0.00222 0.00315 -3.03551 D34 1.11608 0.00003 0.00095 0.00162 0.00257 1.11865 D35 -0.95138 -0.00004 0.00198 0.00119 0.00316 -0.94822 D36 -0.95224 -0.00000 0.00074 0.00226 0.00301 -0.94923 D37 -3.08069 0.00001 0.00076 0.00166 0.00243 -3.07826 D38 1.13504 -0.00005 0.00179 0.00123 0.00302 1.13806 D39 -0.02787 0.00004 0.00140 0.00144 0.00284 -0.02503 D40 -3.13663 0.00008 0.00244 0.00097 0.00341 -3.13322 D41 2.02143 0.00012 0.00168 0.00162 0.00330 2.02473 D42 -1.08733 0.00016 0.00272 0.00116 0.00387 -1.08346 D43 -2.16936 0.00000 0.00117 0.00105 0.00223 -2.16713 D44 1.00506 0.00004 0.00222 0.00059 0.00280 1.00787 D45 0.11595 0.00003 0.00106 -0.00025 0.00081 0.11675 D46 -3.03311 0.00001 0.00141 -0.00118 0.00023 -3.03288 D47 -1.89632 -0.00005 -0.00014 0.00081 0.00067 -1.89565 D48 1.23781 -0.00007 0.00022 -0.00012 0.00009 1.23791 D49 2.26694 0.00011 0.00100 0.00069 0.00168 2.26862 D50 -0.88211 0.00009 0.00135 -0.00025 0.00111 -0.88101 D51 -3.12404 -0.00001 0.00028 -0.00048 -0.00019 -3.12423 D52 -0.02921 0.00003 -0.00067 0.00137 0.00070 -0.02851 D53 -0.01334 -0.00004 -0.00073 -0.00000 -0.00073 -0.01407 D54 3.08149 -0.00001 -0.00168 0.00184 0.00016 3.08165 D55 0.04586 0.00011 -0.00215 0.00399 0.00184 0.04770 D56 -3.13135 0.00002 0.00024 0.00028 0.00052 -3.13083 D57 -3.06389 0.00015 -0.00114 0.00354 0.00239 -3.06149 D58 0.04210 0.00006 0.00125 -0.00017 0.00107 0.04317 D59 3.13652 0.00002 -0.00014 0.00083 0.00069 3.13721 D60 -0.03315 -0.00000 -0.00008 -0.00014 -0.00022 -0.03338 D61 0.03962 -0.00001 0.00077 -0.00093 -0.00017 0.03946 D62 -3.13005 -0.00004 0.00082 -0.00190 -0.00108 -3.13113 D63 -3.11597 0.00001 0.00048 -0.00045 0.00003 -3.11594 D64 0.05647 -0.00001 0.00064 -0.00103 -0.00039 0.05608 D65 0.05416 0.00004 0.00042 0.00055 0.00096 0.05512 D66 -3.05658 0.00001 0.00058 -0.00004 0.00054 -3.05604 D67 -0.02586 -0.00003 0.00004 -0.00070 -0.00066 -0.02652 D68 3.08359 -0.00001 -0.00012 -0.00011 -0.00023 3.08335 D69 3.08328 -0.00011 0.00150 -0.00322 -0.00171 3.08157 D70 -0.02205 -0.00002 -0.00089 0.00053 -0.00037 -0.02241 D71 0.05634 0.00002 0.00045 -0.00019 0.00026 0.05661 D72 -3.13996 -0.00003 0.00035 -0.00092 -0.00057 -3.14052 D73 -3.07789 0.00004 0.00010 0.00073 0.00083 -3.07706 D74 0.00899 -0.00001 -0.00000 0.00000 -0.00000 0.00899 D75 0.00086 0.00008 0.00026 0.00165 0.00191 0.00276 D76 3.13271 0.00006 0.00024 0.00098 0.00122 3.13394 D77 -3.13298 0.00001 0.00012 0.00030 0.00042 -3.13255 D78 -0.00112 -0.00001 0.00011 -0.00037 -0.00026 -0.00138 D79 -3.02573 -0.00003 0.00048 -0.00170 -0.00122 -3.02695 D80 0.11428 -0.00003 0.00055 -0.00194 -0.00139 0.11289 D81 0.12626 -0.00001 0.00049 -0.00098 -0.00049 0.12578 D82 -3.01691 -0.00001 0.00056 -0.00122 -0.00066 -3.01758 D83 3.14104 -0.00001 0.00018 -0.00043 -0.00025 3.14079 D84 0.00745 -0.00001 0.00026 -0.00057 -0.00031 0.00714 D85 0.00103 -0.00000 0.00011 -0.00019 -0.00008 0.00095 D86 -3.13256 -0.00001 0.00019 -0.00033 -0.00014 -3.13270 D87 3.14074 0.00001 -0.00016 0.00035 0.00019 3.14094 D88 0.00199 0.00001 -0.00021 0.00044 0.00023 0.00222 D89 -0.00240 0.00000 -0.00009 0.00012 0.00002 -0.00238 D90 -3.14115 0.00000 -0.00015 0.00020 0.00006 -3.14109 D91 0.00062 0.00000 -0.00006 0.00013 0.00007 0.00069 D92 -3.13905 0.00000 0.00001 0.00001 0.00002 -3.13902 D93 3.13441 0.00001 -0.00014 0.00027 0.00013 3.13455 D94 -0.00526 0.00000 -0.00007 0.00016 0.00009 -0.00517 D95 -0.00094 -0.00000 -0.00001 0.00000 -0.00001 -0.00096 D96 3.14080 0.00000 0.00001 0.00005 0.00006 3.14086 D97 3.13873 0.00000 -0.00008 0.00011 0.00003 3.13876 D98 -0.00271 0.00000 -0.00005 0.00016 0.00011 -0.00260 D99 -0.00041 -0.00000 0.00003 -0.00007 -0.00004 -0.00045 D100 3.14069 0.00000 0.00004 0.00001 0.00005 3.14074 D101 3.14103 -0.00000 0.00000 -0.00012 -0.00011 3.14092 D102 -0.00106 -0.00000 0.00001 -0.00004 -0.00003 -0.00109 D103 0.00209 0.00000 0.00002 0.00001 0.00003 0.00212 D104 3.14083 0.00000 0.00008 -0.00008 -0.00000 3.14083 D105 -3.13901 -0.00000 0.00002 -0.00007 -0.00005 -3.13906 D106 -0.00027 -0.00000 0.00007 -0.00016 -0.00009 -0.00035 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.024637 0.001800 NO RMS Displacement 0.004335 0.001200 NO Predicted change in Energy=-5.730657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.111531 5.351987 7.711852 2 9 0 -0.396975 7.469755 1.389290 3 9 0 2.908072 10.176922 4.791810 4 8 0 2.639556 5.927097 5.017810 5 1 0 1.705307 5.728714 4.875045 6 7 0 5.322392 6.025502 1.714604 7 7 0 4.969261 8.098436 2.544697 8 7 0 4.764375 7.157258 3.508277 9 7 0 1.844814 7.739783 8.744840 10 7 0 0.004435 9.109439 16.007742 11 6 0 5.299617 7.370743 1.493399 12 6 0 4.979671 5.930126 2.988603 13 6 0 4.367665 7.528692 4.852825 14 6 0 2.837792 7.328917 5.103760 15 6 0 1.969883 8.117794 4.070044 16 6 0 1.141882 7.427516 3.175532 17 6 0 0.404252 8.160649 2.261008 18 6 0 0.420168 9.550620 2.217614 19 6 0 1.257998 10.257172 3.082909 20 6 0 2.000695 9.510325 3.957248 21 6 0 2.486132 7.848061 6.454813 22 6 0 2.143074 7.133471 7.576890 23 6 0 1.712797 5.515112 9.333019 24 6 0 1.610471 6.874401 9.727470 25 6 0 1.266046 7.336546 11.083795 26 6 0 1.151376 6.437363 12.154571 27 6 0 0.827262 6.889492 13.425432 28 6 0 0.611239 8.257539 13.642760 29 6 0 0.723776 9.165767 12.578357 30 6 0 1.049558 8.704773 11.313043 31 6 0 0.276084 8.728082 14.950720 32 1 0 5.537409 7.821310 0.541683 33 1 0 4.878965 5.024167 3.564177 34 1 0 1.084757 6.348261 3.140235 35 1 0 -0.250129 10.050416 1.521784 36 1 0 2.506296 8.923643 6.583840 37 1 0 1.560578 4.638552 9.944777 38 1 0 1.320043 5.377979 12.012463 39 1 0 0.743115 6.189491 14.246473 40 1 0 0.555968 10.221718 12.747239 41 1 0 1.136246 9.402238 10.490906 42 1 0 4.644888 8.567476 5.003390 43 1 0 4.906658 6.902690 5.564255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.124066 0.000000 3 F 5.695710 5.461614 0.000000 4 O 2.804892 4.976592 4.264293 0.000000 5 H 2.890400 4.427335 4.608701 0.965691 0.000000 6 N 6.835951 5.907864 5.703721 4.256579 4.812460 7 N 6.512226 5.525097 3.690275 4.032187 4.658272 8 N 5.288348 5.588139 3.769840 2.882159 3.642347 9 N 2.615296 7.694326 4.764096 4.219976 4.363390 10 N 9.347732 14.715598 11.634764 11.740944 11.758367 11 C 7.273817 5.698404 4.947085 4.645591 5.201043 12 C 5.556037 5.816922 5.057505 3.097391 3.784269 13 C 4.242902 5.890785 3.024443 2.361925 3.213809 14 C 3.352290 4.927559 2.865900 1.418374 1.973697 15 C 4.575206 3.634338 2.375112 2.479087 2.534902 16 C 5.081951 2.358077 3.645684 2.808606 2.468141 17 C 6.365145 1.370836 4.091385 4.193482 3.800032 18 C 7.118698 2.384081 3.634337 5.088879 4.829128 19 C 6.798269 3.657454 2.376873 4.939848 4.890682 20 C 5.603669 4.062900 1.401491 3.791102 3.902587 21 C 2.819726 5.840800 2.892612 2.403876 2.756263 22 C 1.786866 6.697113 4.195770 2.872407 3.076515 23 C 1.677433 8.448348 6.616927 4.432791 4.463094 24 C 2.575174 8.597065 6.078746 4.912973 4.986745 25 C 4.002914 9.837012 7.095988 6.377244 6.428581 26 C 4.673081 10.924948 8.442779 7.308105 7.334884 27 C 6.054607 12.112150 9.469762 8.654405 8.673378 28 C 6.772650 12.320090 9.343381 9.161593 9.190471 29 C 6.336691 11.372236 8.150085 8.445180 8.492217 30 C 5.033640 10.104385 6.938859 7.062119 7.122833 31 C 8.195614 13.636303 10.593863 10.587455 10.609340 32 H 8.321389 6.004910 5.525026 5.658738 6.151585 33 H 4.996935 6.208590 5.651760 2.818384 3.505263 34 H 4.790251 2.553250 4.550915 2.473877 1.943833 35 H 8.122167 2.588229 4.547890 6.129783 5.809061 36 H 3.766295 6.125856 2.223398 3.383710 3.710678 37 H 2.408006 9.221935 7.683902 5.205722 5.187638 38 H 4.372915 10.962458 8.814166 7.139175 7.156409 39 H 6.728688 12.970969 10.487005 9.425155 9.431956 40 H 7.175596 11.725374 8.295977 9.084557 9.136712 41 H 5.007879 9.429987 6.018238 6.655172 6.734723 42 H 4.908465 6.299769 2.377312 3.315594 4.088542 43 H 3.850920 6.773508 3.913005 2.527872 3.478775 6 7 8 9 10 6 N 0.000000 7 N 2.260710 0.000000 8 N 2.193061 1.362454 0.000000 9 N 8.028483 6.952164 6.023684 0.000000 10 N 15.559085 14.384895 13.516828 7.616606 0.000000 11 C 1.363497 1.320567 2.095660 8.040849 15.547609 12 C 1.322735 2.213307 1.349913 6.799739 14.295418 13 C 3.608257 2.452342 1.450224 4.642965 12.081751 14 C 4.399830 3.418205 2.507340 3.796352 11.405919 15 C 4.600555 3.365016 3.007890 4.691722 12.138985 16 C 4.645064 3.936612 3.647768 5.622172 12.991853 17 C 5.389389 4.574238 4.644690 6.655255 13.785236 18 C 6.058983 4.786446 5.125049 6.921952 13.803445 19 C 6.024831 4.327042 4.699477 6.224071 13.036104 20 C 5.311037 3.577865 3.657380 5.106873 12.221300 21 C 5.816844 4.638710 3.788096 2.380596 9.950293 22 C 6.760329 5.851620 4.839979 1.349327 8.919501 23 C 8.445704 7.959864 6.777638 2.304895 7.771075 24 C 8.871585 8.023214 6.978931 1.330175 6.856862 25 C 10.293421 9.338655 8.346192 2.443006 5.383314 26 C 11.249885 10.473065 9.398425 3.715295 4.827255 27 C 12.573630 11.705046 10.673449 4.864807 3.503360 28 C 13.017598 11.924122 11.007584 5.077341 2.585940 29 C 12.207770 10.947039 10.130493 4.240991 3.504469 30 C 10.842768 9.623700 8.781175 2.856449 4.826618 31 C 14.420954 13.278997 12.391196 6.476927 1.156081 32 H 2.155667 2.100394 3.136755 8.996316 16.476409 33 H 2.149470 3.240158 2.136898 6.589379 13.974719 34 H 4.482650 4.301994 3.785436 5.824571 13.204694 35 H 6.876780 5.665563 6.120602 7.867677 14.518719 36 H 6.327644 4.802274 4.204536 2.551276 9.752116 37 H 9.154814 8.851616 7.618184 3.337405 7.692201 38 H 11.067249 10.505060 9.346145 4.065816 5.622888 39 H 13.343328 12.587134 11.507213 5.821092 3.489099 40 H 12.729732 11.317127 10.604717 4.882655 3.488872 41 H 10.293184 8.918192 8.182931 2.512880 5.639344 42 H 4.211503 2.523963 2.058727 4.745939 11.955052 43 H 3.970152 3.248301 2.076558 4.493522 11.745976 11 12 13 14 15 11 C 0.000000 12 C 2.100804 0.000000 13 C 3.489874 2.530867 0.000000 14 C 4.370015 3.319360 1.563135 0.000000 15 C 4.276016 3.874820 2.590202 1.563381 0.000000 16 C 4.485483 4.123802 3.637200 2.569804 1.400792 17 C 5.017746 5.141895 4.777607 3.833423 2.392833 18 C 5.393086 5.872943 5.158998 4.371579 2.808221 19 C 5.214662 5.708158 4.499693 3.892848 2.461332 20 C 4.640177 4.757141 3.214261 2.602645 1.397432 21 C 5.723562 4.680900 2.491692 1.489470 2.454871 22 C 6.857763 5.526906 3.539143 2.576277 3.646485 23 C 8.818632 7.148168 5.583454 4.737313 5.876984 24 C 9.036375 7.593122 5.638474 4.805372 5.803591 25 C 10.404160 9.016715 6.962898 6.183143 7.092139 26 C 11.477790 9.946260 8.053012 7.304300 8.297793 27 C 12.751744 11.273433 9.296915 8.572372 9.504609 28 C 13.052749 11.747813 9.586705 8.873241 9.669660 29 C 12.125869 10.979316 8.697228 7.982022 8.662702 30 C 10.782765 9.614611 7.357133 6.606508 7.324791 31 C 14.428365 13.154639 10.961161 10.270474 11.028622 32 H 1.079500 3.142462 4.476592 5.323808 5.026379 33 H 3.157767 1.078049 2.862637 3.442176 4.276586 34 H 4.639244 3.920228 3.886370 2.808959 2.186147 35 H 6.162883 6.817562 6.227274 5.456405 3.893213 36 H 6.010551 5.291923 2.899482 2.200836 2.693752 37 H 9.636963 7.857908 6.493121 5.683730 6.839966 38 H 11.421857 9.753348 8.073041 7.337568 8.426796 39 H 13.594041 12.031430 10.157334 9.448554 10.429909 40 H 12.541099 11.542005 9.170780 8.485152 9.039876 41 H 10.120067 9.116579 6.763150 6.017912 6.600925 42 H 3.765750 3.335725 1.085631 2.193102 2.868623 43 H 4.116474 2.754123 1.090194 2.161928 3.511949 16 17 18 19 20 16 C 0.000000 17 C 1.384896 0.000000 18 C 2.438452 1.390738 0.000000 19 C 2.833552 2.408280 1.396392 0.000000 20 C 2.384687 2.692115 2.350748 1.368886 0.000000 21 C 3.568970 4.692541 5.012062 4.322252 3.039178 22 C 4.523361 5.686580 6.126406 5.544072 4.332611 23 C 6.472856 7.663191 8.281617 7.858616 6.703993 24 C 6.591920 7.671862 8.060825 7.464421 6.355772 25 C 7.909760 8.903000 9.177515 8.517294 7.486835 26 C 9.033472 10.070278 10.438876 9.843645 8.795484 27 C 10.268832 11.244516 11.526600 10.885522 9.894050 28 C 10.513485 11.384046 11.499674 10.766953 9.864543 29 C 9.571282 10.371116 10.372332 9.572883 8.721970 30 C 8.237656 9.091305 9.156331 8.377857 7.460649 31 C 11.878388 12.703038 12.760458 12.006132 11.155385 32 H 5.139348 5.424070 5.655565 5.541175 5.198769 33 H 4.460148 5.617725 6.494835 6.381800 5.344582 34 H 1.081342 2.126236 3.398236 3.913168 3.391918 35 H 3.398850 2.132108 1.087784 2.180437 3.359969 36 H 3.964414 4.866993 4.879442 3.948805 2.738396 37 H 7.333233 8.531270 9.227025 8.873876 7.731648 38 H 9.073240 10.181984 10.684557 10.175820 9.078880 39 H 11.147082 12.151200 12.493795 11.892699 10.884741 40 H 9.988415 10.687940 10.551863 9.689860 8.936289 41 H 7.577219 8.355152 8.305548 7.458160 6.591482 42 H 4.112374 5.066474 5.155131 4.244331 2.995852 43 H 4.489429 5.724120 6.191940 5.542774 4.222185 21 22 23 24 25 21 C 0.000000 22 C 1.373821 0.000000 23 C 3.784807 2.426563 0.000000 24 C 3.524923 2.230646 1.419059 0.000000 25 C 4.814325 3.620608 2.565624 1.473711 0.000000 26 C 6.021534 4.735313 3.021075 2.508503 1.402940 27 C 7.229124 5.999695 4.406920 3.780022 2.423975 28 C 7.439723 6.356479 5.225725 4.270952 2.797374 29 C 6.506922 5.582052 4.983739 3.763527 2.423596 30 C 5.138102 4.198048 3.812390 2.485744 1.404089 31 C 8.822651 7.771860 6.629169 5.700794 4.227234 32 H 6.654030 7.841478 9.860719 10.034748 11.384887 33 H 4.696361 5.294915 6.598877 7.217520 8.657074 34 H 3.898678 4.628229 6.280059 6.629093 8.006855 35 H 6.055763 7.134444 9.243238 8.993453 10.054647 36 H 1.083481 2.079134 4.450361 3.858019 4.930182 37 H 4.830885 3.488669 1.079712 2.246939 2.943346 38 H 6.192620 4.840810 2.711547 2.746783 2.168254 39 H 8.154687 6.879994 5.053425 4.652181 3.404662 40 H 6.996742 6.228057 5.928515 4.629850 3.405213 41 H 4.530750 3.827858 4.096689 2.682849 2.153009 42 H 2.698965 3.865015 6.054730 5.864394 7.064211 43 H 2.746955 3.426566 5.131247 5.310180 6.626281 26 27 28 29 30 26 C 0.000000 27 C 1.387285 0.000000 28 C 2.412363 1.401945 0.000000 29 C 2.794033 2.430982 1.403743 0.000000 30 C 2.420678 2.794074 2.412410 1.385521 0.000000 31 C 3.719137 2.451675 1.429859 2.453590 3.719072 32 H 12.490467 13.749355 14.003416 13.033040 11.702286 33 H 9.470317 10.823127 11.412537 10.755179 9.394473 34 H 9.015023 10.302646 10.685158 9.856307 8.505832 35 H 11.317001 12.363213 12.283094 11.134581 9.968384 36 H 6.249035 7.332415 7.339162 6.258613 4.953317 37 H 2.878603 4.209447 5.260551 5.303928 4.320584 38 H 1.082099 2.126966 3.384101 3.875965 3.410265 39 H 2.145734 1.082215 2.158399 3.411921 3.876282 40 H 3.876482 3.411345 2.159401 1.082458 2.145151 41 H 3.399778 3.875668 3.394135 2.140911 1.081610 42 H 8.239016 9.397909 9.539659 8.550625 7.263398 43 H 7.599403 8.856622 9.249242 8.474411 7.153550 31 32 33 34 35 31 C 0.000000 32 H 15.366331 0.000000 33 H 12.828049 4.170495 0.000000 34 H 12.074976 5.361759 4.040912 0.000000 35 H 13.504139 6.278942 7.466067 4.255262 0.000000 36 H 8.661222 6.849120 5.473010 4.528994 5.872980 37 H 6.590421 10.694078 7.202252 7.032162 10.174170 38 H 4.576722 12.463340 9.174129 8.928228 11.591007 39 H 2.675542 14.610590 11.514107 11.112626 13.334578 40 H 2.676679 13.399713 11.403134 10.371973 11.255664 41 H 4.591765 10.993480 9.008608 7.960012 9.098753 42 H 10.865616 4.610877 3.831601 4.590294 6.187235 43 H 10.624499 5.144700 2.744071 4.559626 7.269263 36 37 38 39 40 36 H 0.000000 37 H 5.527413 0.000000 38 H 6.591577 2.209058 0.000000 39 H 8.324683 4.645239 2.445853 0.000000 40 H 6.593654 6.327305 4.958378 4.305994 0.000000 41 H 4.167884 4.813628 4.306225 4.957880 2.469678 42 H 2.682955 7.026145 8.387764 10.310830 8.911957 43 H 3.299324 5.959156 7.534450 9.655291 9.029934 41 42 43 41 H 0.000000 42 H 6.566599 0.000000 43 H 6.688470 1.776121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3071791 0.0579965 0.0547359 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.5378651224 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.36D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-49845.chk" B after Tr= 0.001402 -0.001921 0.001662 Rot= 1.000000 0.000058 -0.000006 -0.000038 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 38170467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2389 1518. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 3364 1787. Error on total polarization charges = 0.02606 SCF Done: E(RB3LYP) = -1755.13511474 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0034 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 -0.000046500 0.000025786 0.000046481 2 9 0.000025057 -0.000015506 -0.000009066 3 9 -0.000066086 -0.000039969 -0.000043628 4 8 -0.000034348 -0.000092927 0.000086309 5 1 0.000015514 0.000004013 -0.000038200 6 7 -0.000003254 0.000056758 -0.000035639 7 7 0.000042364 -0.000149897 -0.000070035 8 7 -0.000007755 -0.000047675 0.000050792 9 7 0.000030205 0.000046848 -0.000136698 10 7 0.000013337 0.000014604 0.000061195 11 6 0.000020557 0.000154005 -0.000179179 12 6 -0.000033727 -0.000000875 0.000154562 13 6 -0.000028470 0.000000164 0.000036545 14 6 -0.000082763 0.000097447 0.000060631 15 6 -0.000001919 -0.000104377 -0.000016926 16 6 0.000076805 0.000094471 0.000054388 17 6 -0.000097331 -0.000052045 -0.000090835 18 6 0.000021843 0.000044683 0.000050472 19 6 -0.000003234 0.000042713 0.000047277 20 6 0.000115181 0.000105638 -0.000006391 21 6 0.000044679 -0.000091162 -0.000085419 22 6 0.000000832 -0.000029838 0.000102674 23 6 0.000065450 0.000065447 -0.000091061 24 6 -0.000054991 -0.000114645 0.000099410 25 6 -0.000000892 0.000059134 0.000003131 26 6 0.000009560 -0.000053773 -0.000046795 27 6 -0.000011586 -0.000000244 0.000068598 28 6 0.000027229 -0.000031877 -0.000002888 29 6 -0.000009796 0.000058379 0.000021634 30 6 0.000028952 -0.000039400 -0.000027575 31 6 -0.000026370 -0.000023646 -0.000080509 32 1 0.000005394 -0.000003984 -0.000015896 33 1 0.000000142 0.000019863 0.000029652 34 1 -0.000024085 0.000006663 0.000017007 35 1 -0.000019758 -0.000022453 -0.000007175 36 1 -0.000008333 0.000014069 0.000012280 37 1 -0.000003483 -0.000013327 -0.000022758 38 1 -0.000012987 0.000019931 0.000003030 39 1 0.000003627 0.000006305 -0.000018396 40 1 0.000010621 -0.000021475 -0.000005212 41 1 -0.000002949 0.000003228 0.000012647 42 1 0.000039421 -0.000005297 0.000005006 43 1 -0.000016154 0.000014242 0.000006563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179179 RMS 0.000055280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157455 RMS 0.000034573 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -5.63D-06 DEPred=-5.73D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 6.7438D-01 4.8608D-02 Trust test= 9.83D-01 RLast= 1.62D-02 DXMaxT set to 4.01D-01 ITU= 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00274 0.00674 0.00790 0.01031 0.01086 Eigenvalues --- 0.01190 0.01448 0.01513 0.01610 0.01696 Eigenvalues --- 0.01734 0.01757 0.01776 0.01969 0.02048 Eigenvalues --- 0.02055 0.02100 0.02114 0.02121 0.02130 Eigenvalues --- 0.02153 0.02156 0.02157 0.02185 0.02189 Eigenvalues --- 0.02192 0.02200 0.02244 0.02286 0.02300 Eigenvalues --- 0.02394 0.02445 0.02480 0.02499 0.03267 Eigenvalues --- 0.04164 0.04711 0.05449 0.06878 0.07140 Eigenvalues --- 0.07701 0.08711 0.09437 0.12160 0.12841 Eigenvalues --- 0.15781 0.15938 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16009 0.16020 0.16048 Eigenvalues --- 0.16141 0.17466 0.19674 0.21741 0.22043 Eigenvalues --- 0.22122 0.22956 0.23100 0.23181 0.23618 Eigenvalues --- 0.23768 0.23996 0.24470 0.24831 0.24954 Eigenvalues --- 0.24998 0.25010 0.25258 0.25343 0.25791 Eigenvalues --- 0.26033 0.26517 0.27100 0.31559 0.32444 Eigenvalues --- 0.33318 0.34594 0.35049 0.35158 0.35239 Eigenvalues --- 0.35402 0.35526 0.35539 0.35556 0.35696 Eigenvalues --- 0.35798 0.36031 0.36069 0.36248 0.37046 Eigenvalues --- 0.38703 0.40752 0.41004 0.41412 0.41609 Eigenvalues --- 0.42191 0.43379 0.43752 0.45149 0.45199 Eigenvalues --- 0.45523 0.46067 0.46425 0.46613 0.47364 Eigenvalues --- 0.48034 0.48778 0.49270 0.51004 0.51539 Eigenvalues --- 0.52780 0.53415 0.54023 0.54243 0.54862 Eigenvalues --- 0.59769 0.64414 1.30705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.87499154D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16829 -0.04049 -0.03539 -0.10519 -0.04297 RFO-DIIS coefs: 0.05576 Iteration 1 RMS(Cart)= 0.00340758 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37669 -0.00005 -0.00013 0.00007 -0.00006 3.37663 R2 3.16989 -0.00009 -0.00055 0.00024 -0.00030 3.16959 R3 2.59051 0.00000 0.00023 -0.00025 -0.00002 2.59049 R4 2.64843 -0.00009 0.00032 -0.00032 -0.00000 2.64843 R5 1.82489 -0.00001 -0.00001 -0.00002 -0.00003 1.82486 R6 2.68034 0.00009 0.00001 0.00034 0.00035 2.68069 R7 2.57664 0.00003 0.00005 0.00003 0.00009 2.57672 R8 2.49961 0.00016 -0.00011 0.00023 0.00012 2.49973 R9 2.57467 0.00010 -0.00022 0.00030 0.00008 2.57474 R10 2.49551 -0.00001 -0.00000 -0.00002 -0.00002 2.49549 R11 2.55097 -0.00010 0.00000 -0.00011 -0.00011 2.55086 R12 2.74053 0.00006 0.00003 0.00005 0.00008 2.74061 R13 2.54986 -0.00008 0.00007 -0.00017 -0.00010 2.54976 R14 2.51367 0.00008 -0.00008 0.00023 0.00015 2.51382 R15 2.18468 0.00006 0.00004 0.00001 0.00005 2.18473 R16 2.03996 0.00001 -0.00011 0.00010 -0.00001 2.03995 R17 2.03722 -0.00000 -0.00006 0.00004 -0.00003 2.03719 R18 2.95390 0.00004 0.00015 -0.00001 0.00014 2.95404 R19 2.05154 0.00001 -0.00006 0.00009 0.00002 2.05157 R20 2.06017 -0.00001 -0.00008 0.00004 -0.00003 2.06014 R21 2.95436 0.00001 0.00026 -0.00031 -0.00005 2.95431 R22 2.81469 -0.00011 0.00018 -0.00033 -0.00015 2.81454 R23 2.64711 -0.00006 -0.00015 -0.00001 -0.00016 2.64696 R24 2.64076 0.00008 0.00035 -0.00015 0.00020 2.64096 R25 2.61707 0.00002 -0.00009 0.00015 0.00005 2.61713 R26 2.04344 -0.00000 -0.00004 0.00002 -0.00003 2.04342 R27 2.62811 0.00004 0.00001 0.00007 0.00008 2.62820 R28 2.63880 0.00005 0.00030 -0.00018 0.00011 2.63891 R29 2.05561 0.00001 -0.00005 0.00004 -0.00001 2.05560 R30 2.58682 0.00001 0.00002 -0.00010 -0.00008 2.58674 R31 2.59615 -0.00002 -0.00011 0.00007 -0.00004 2.59610 R32 2.04748 0.00002 -0.00007 0.00009 0.00002 2.04750 R33 2.68163 -0.00003 0.00020 -0.00024 -0.00004 2.68159 R34 2.04036 -0.00000 -0.00003 0.00002 -0.00001 2.04034 R35 2.78491 -0.00001 0.00007 -0.00004 0.00003 2.78493 R36 2.65117 0.00001 0.00005 -0.00002 0.00003 2.65120 R37 2.65334 -0.00002 0.00004 -0.00008 -0.00003 2.65331 R38 2.62159 0.00003 0.00000 0.00007 0.00007 2.62166 R39 2.04487 -0.00002 -0.00011 0.00002 -0.00009 2.04478 R40 2.64929 -0.00001 0.00001 -0.00003 -0.00002 2.64927 R41 2.04509 -0.00002 -0.00007 0.00001 -0.00007 2.04503 R42 2.65269 0.00001 0.00005 -0.00001 0.00005 2.65274 R43 2.70204 -0.00002 -0.00007 0.00001 -0.00006 2.70198 R44 2.61826 0.00001 -0.00006 0.00007 0.00001 2.61827 R45 2.04555 -0.00002 -0.00007 0.00000 -0.00007 2.04548 R46 2.04395 -0.00001 -0.00005 0.00003 -0.00002 2.04393 A1 1.55103 -0.00001 0.00013 -0.00011 0.00003 1.55106 A2 1.92538 0.00000 0.00003 -0.00004 -0.00000 1.92538 A3 1.79576 0.00008 -0.00063 0.00073 0.00010 1.79586 A4 1.79260 0.00014 -0.00068 0.00093 0.00025 1.79285 A5 1.90892 -0.00005 0.00035 -0.00048 -0.00013 1.90879 A6 2.11754 0.00010 -0.00011 0.00040 0.00029 2.11784 A7 2.25670 -0.00005 -0.00024 0.00007 -0.00017 2.25653 A8 1.96712 -0.00003 0.00011 -0.00004 0.00007 1.96719 A9 2.00280 -0.00015 0.00079 -0.00104 -0.00025 2.00255 A10 2.15453 0.00006 -0.00038 0.00044 0.00006 2.15459 A11 2.12582 0.00009 -0.00041 0.00060 0.00019 2.12601 A12 1.92470 -0.00002 0.00017 -0.00014 0.00003 1.92473 A13 2.21309 0.00005 -0.00009 0.00027 0.00018 2.21327 A14 2.14540 -0.00003 -0.00008 -0.00012 -0.00021 2.14519 A15 1.96474 0.00000 -0.00014 0.00018 0.00004 1.96477 A16 1.87948 -0.00001 0.00035 -0.00029 0.00006 1.87954 A17 1.89938 0.00000 -0.00044 0.00042 -0.00002 1.89936 A18 1.92831 0.00002 0.00040 -0.00011 0.00028 1.92859 A19 1.88151 -0.00001 -0.00011 -0.00004 -0.00015 1.88136 A20 1.90994 -0.00001 -0.00006 -0.00016 -0.00022 1.90972 A21 1.82696 0.00002 -0.00040 0.00048 0.00008 1.82704 A22 1.96173 0.00001 -0.00006 0.00037 0.00031 1.96204 A23 1.94598 -0.00004 -0.00025 -0.00028 -0.00054 1.94544 A24 1.95271 -0.00002 0.00051 -0.00049 0.00002 1.95273 A25 1.90937 -0.00001 -0.00018 -0.00010 -0.00028 1.90909 A26 1.86797 0.00004 0.00037 0.00000 0.00037 1.86834 A27 2.09638 -0.00003 -0.00050 0.00057 0.00008 2.09646 A28 2.14594 0.00004 0.00084 -0.00070 0.00014 2.14608 A29 2.04041 -0.00001 -0.00032 0.00012 -0.00020 2.04020 A30 2.06650 0.00006 0.00002 0.00029 0.00031 2.06681 A31 2.14587 -0.00003 -0.00009 0.00002 -0.00006 2.14581 A32 2.06993 -0.00003 0.00009 -0.00031 -0.00022 2.06970 A33 2.05378 -0.00000 -0.00016 0.00014 -0.00003 2.05376 A34 2.08353 0.00006 0.00016 0.00014 0.00031 2.08384 A35 2.14551 -0.00006 -0.00000 -0.00029 -0.00029 2.14522 A36 2.08660 0.00002 0.00049 -0.00036 0.00013 2.08674 A37 2.06249 -0.00005 -0.00034 0.00003 -0.00031 2.06218 A38 2.13368 0.00002 -0.00015 0.00032 0.00018 2.13386 A39 2.03227 -0.00001 -0.00094 0.00085 -0.00010 2.03217 A40 2.02659 0.00001 0.00003 -0.00008 -0.00005 2.02654 A41 2.06249 0.00000 -0.00085 0.00083 -0.00003 2.06246 A42 2.19354 -0.00001 0.00078 -0.00068 0.00010 2.19364 A43 2.23765 -0.00005 0.00015 -0.00018 -0.00003 2.23762 A44 2.03714 0.00004 -0.00009 0.00011 0.00002 2.03716 A45 2.00837 0.00001 -0.00006 0.00008 0.00001 2.00838 A46 1.95920 0.00004 -0.00014 0.00009 -0.00005 1.95915 A47 2.19528 -0.00005 0.00016 -0.00016 -0.00001 2.19527 A48 2.12756 0.00000 -0.00004 0.00012 0.00008 2.12764 A49 1.95944 0.00004 0.00009 0.00005 0.00014 1.95958 A50 2.09688 -0.00004 -0.00005 -0.00011 -0.00016 2.09672 A51 2.22685 0.00001 -0.00004 0.00005 0.00002 2.22686 A52 1.98792 -0.00003 -0.00018 -0.00000 -0.00019 1.98773 A53 2.11418 -0.00001 0.00023 -0.00019 0.00004 2.11422 A54 2.18104 0.00004 -0.00006 0.00020 0.00015 2.18118 A55 2.11830 -0.00002 -0.00010 0.00006 -0.00003 2.11826 A56 2.08505 0.00001 0.00001 -0.00001 -0.00001 2.08504 A57 2.07984 0.00002 0.00009 -0.00005 0.00004 2.07988 A58 2.10528 -0.00001 -0.00004 0.00003 -0.00001 2.10527 A59 2.11122 0.00001 0.00009 -0.00004 0.00005 2.11128 A60 2.06666 0.00000 -0.00005 0.00001 -0.00004 2.06662 A61 2.08983 -0.00001 -0.00010 0.00003 -0.00007 2.08976 A62 2.09712 0.00000 -0.00003 0.00004 0.00001 2.09713 A63 2.09624 0.00001 0.00013 -0.00007 0.00006 2.09630 A64 2.09608 0.00002 0.00018 -0.00009 0.00009 2.09618 A65 2.09329 -0.00001 -0.00008 0.00004 -0.00004 2.09325 A66 2.09381 -0.00001 -0.00010 0.00005 -0.00005 2.09376 A67 2.08984 -0.00001 -0.00011 0.00005 -0.00006 2.08978 A68 2.09489 0.00001 0.00013 -0.00007 0.00006 2.09496 A69 2.09845 0.00000 -0.00002 0.00002 -0.00000 2.09845 A70 2.10550 0.00000 -0.00001 0.00002 0.00001 2.10550 A71 2.08508 0.00001 0.00012 -0.00006 0.00006 2.08514 A72 2.09261 -0.00001 -0.00011 0.00004 -0.00007 2.09254 A73 3.14251 -0.00001 0.00035 -0.00030 0.00005 3.14255 A74 3.14091 0.00004 -0.00014 0.00200 0.00186 3.14276 D1 -0.00820 -0.00001 0.00114 -0.00118 -0.00005 -0.00825 D2 3.08245 0.00001 0.00059 -0.00012 0.00047 3.08292 D3 0.00303 0.00001 -0.00128 0.00126 -0.00002 0.00301 D4 3.13887 0.00000 -0.00022 0.00013 -0.00009 3.13878 D5 -2.82254 0.00002 0.00098 0.00172 0.00270 -2.81984 D6 -0.69943 0.00001 0.00131 0.00164 0.00294 -0.69648 D7 1.39810 0.00004 0.00157 0.00169 0.00326 1.40136 D8 0.00192 0.00000 0.00031 -0.00012 0.00019 0.00211 D9 3.13597 -0.00000 0.00006 -0.00014 -0.00008 3.13589 D10 -0.00221 0.00000 -0.00011 0.00019 0.00008 -0.00213 D11 -3.14082 0.00000 0.00020 -0.00004 0.00015 -3.14066 D12 -0.00062 0.00001 0.00028 0.00012 0.00040 -0.00022 D13 -3.13518 0.00001 0.00007 0.00039 0.00047 -3.13471 D14 -0.00083 -0.00001 -0.00037 0.00001 -0.00037 -0.00119 D15 -3.13501 -0.00000 -0.00013 0.00002 -0.00010 -3.13512 D16 0.00188 -0.00001 -0.00011 -0.00021 -0.00031 0.00156 D17 3.14062 -0.00001 -0.00040 0.00002 -0.00038 3.14024 D18 3.13571 -0.00001 0.00012 -0.00051 -0.00039 3.13532 D19 -0.00873 -0.00001 -0.00017 -0.00029 -0.00046 -0.00919 D20 1.76141 0.00001 0.00040 -0.00144 -0.00104 1.76037 D21 -0.36837 -0.00002 -0.00024 -0.00122 -0.00146 -0.36983 D22 -2.43713 -0.00001 -0.00012 -0.00110 -0.00122 -2.43835 D23 -1.37161 0.00001 0.00015 -0.00111 -0.00096 -1.37257 D24 2.78180 -0.00002 -0.00049 -0.00088 -0.00138 2.78042 D25 0.71303 -0.00001 -0.00037 -0.00076 -0.00114 0.71190 D26 0.01139 0.00001 -0.00066 0.00077 0.00010 0.01149 D27 -3.08153 -0.00001 -0.00014 -0.00024 -0.00038 -3.08191 D28 -0.00922 0.00000 -0.00032 0.00020 -0.00012 -0.00934 D29 -3.14084 -0.00001 0.00012 -0.00045 -0.00033 -3.14118 D30 1.14577 0.00001 -0.00154 -0.00043 -0.00197 1.14380 D31 -0.98326 -0.00001 -0.00149 -0.00091 -0.00240 -0.98565 D32 -3.05012 -0.00004 -0.00215 -0.00054 -0.00269 -3.05282 D33 -3.03551 0.00002 -0.00091 -0.00075 -0.00166 -3.03717 D34 1.11865 0.00000 -0.00087 -0.00123 -0.00210 1.11655 D35 -0.94822 -0.00002 -0.00153 -0.00086 -0.00239 -0.95061 D36 -0.94923 0.00001 -0.00083 -0.00104 -0.00186 -0.95109 D37 -3.07826 -0.00001 -0.00078 -0.00151 -0.00229 -3.08055 D38 1.13806 -0.00003 -0.00144 -0.00115 -0.00259 1.13547 D39 -0.02503 -0.00001 -0.00078 0.00098 0.00020 -0.02483 D40 -3.13322 -0.00002 -0.00147 0.00121 -0.00026 -3.13348 D41 2.02473 0.00001 -0.00099 0.00150 0.00052 2.02525 D42 -1.08346 0.00000 -0.00168 0.00173 0.00006 -1.08340 D43 -2.16713 0.00001 -0.00068 0.00110 0.00042 -2.16671 D44 1.00787 0.00000 -0.00137 0.00133 -0.00004 1.00783 D45 0.11675 -0.00002 -0.00011 -0.00078 -0.00088 0.11587 D46 -3.03288 -0.00002 -0.00058 -0.00043 -0.00101 -3.03389 D47 -1.89565 -0.00001 0.00064 -0.00114 -0.00050 -1.89615 D48 1.23791 -0.00001 0.00017 -0.00080 -0.00063 1.23728 D49 2.26862 -0.00001 -0.00009 -0.00050 -0.00058 2.26804 D50 -0.88101 -0.00001 -0.00056 -0.00015 -0.00071 -0.88172 D51 -3.12423 -0.00002 -0.00021 -0.00049 -0.00071 -3.12494 D52 -0.02851 -0.00000 0.00037 -0.00054 -0.00017 -0.02868 D53 -0.01407 -0.00001 0.00045 -0.00073 -0.00027 -0.01434 D54 3.08165 0.00001 0.00104 -0.00077 0.00027 3.08192 D55 0.04770 -0.00000 0.00135 -0.00077 0.00058 0.04828 D56 -3.13083 0.00003 -0.00010 0.00145 0.00135 -3.12948 D57 -3.06149 -0.00001 0.00068 -0.00055 0.00013 -3.06136 D58 0.04317 0.00003 -0.00077 0.00167 0.00090 0.04407 D59 3.13721 -0.00001 0.00007 -0.00020 -0.00013 3.13708 D60 -0.03338 -0.00001 0.00004 -0.00048 -0.00044 -0.03382 D61 0.03946 -0.00002 -0.00049 -0.00016 -0.00065 0.03881 D62 -3.13113 -0.00002 -0.00051 -0.00044 -0.00096 -3.13209 D63 -3.11594 0.00001 -0.00029 0.00058 0.00029 -3.11564 D64 0.05608 0.00001 -0.00040 0.00055 0.00015 0.05624 D65 0.05512 0.00001 -0.00026 0.00086 0.00061 0.05573 D66 -3.05604 0.00001 -0.00037 0.00084 0.00047 -3.05557 D67 -0.02652 0.00000 -0.00002 -0.00002 -0.00004 -0.02656 D68 3.08335 0.00001 0.00009 0.00001 0.00010 3.08345 D69 3.08157 0.00001 -0.00091 0.00096 0.00004 3.08161 D70 -0.02241 -0.00002 0.00054 -0.00128 -0.00074 -0.02315 D71 0.05661 -0.00003 0.00007 -0.00141 -0.00133 0.05527 D72 -3.14052 -0.00001 -0.00053 -0.00025 -0.00078 -3.14130 D73 -3.07706 -0.00003 0.00054 -0.00175 -0.00121 -3.07827 D74 0.00899 -0.00002 -0.00006 -0.00059 -0.00065 0.00834 D75 0.00276 -0.00001 0.00121 -0.00113 0.00008 0.00285 D76 3.13394 0.00000 0.00076 -0.00046 0.00031 3.13424 D77 -3.13255 0.00000 0.00006 0.00010 0.00016 -3.13239 D78 -0.00138 0.00001 -0.00039 0.00078 0.00038 -0.00100 D79 -3.02695 -0.00001 -0.00083 -0.00117 -0.00201 -3.02895 D80 0.11289 -0.00002 -0.00084 -0.00131 -0.00215 0.11074 D81 0.12578 -0.00002 -0.00035 -0.00189 -0.00224 0.12353 D82 -3.01758 -0.00002 -0.00036 -0.00203 -0.00239 -3.01996 D83 3.14079 -0.00000 -0.00010 -0.00003 -0.00013 3.14066 D84 0.00714 -0.00001 -0.00016 -0.00012 -0.00028 0.00686 D85 0.00095 0.00000 -0.00009 0.00010 0.00001 0.00096 D86 -3.13270 -0.00000 -0.00015 0.00002 -0.00014 -3.13284 D87 3.14094 0.00000 0.00009 0.00005 0.00013 3.14107 D88 0.00222 0.00000 0.00011 0.00002 0.00012 0.00234 D89 -0.00238 0.00000 0.00008 -0.00009 -0.00001 -0.00238 D90 -3.14109 0.00000 0.00010 -0.00011 -0.00002 -3.14111 D91 0.00069 0.00000 0.00005 -0.00003 0.00002 0.00071 D92 -3.13902 -0.00000 -0.00000 -0.00004 -0.00004 -3.13907 D93 3.13455 0.00000 0.00011 0.00005 0.00016 3.13471 D94 -0.00517 0.00000 0.00006 0.00004 0.00010 -0.00507 D95 -0.00096 -0.00000 0.00001 -0.00006 -0.00005 -0.00101 D96 3.14086 -0.00000 -0.00001 -0.00007 -0.00008 3.14078 D97 3.13876 0.00000 0.00006 -0.00005 0.00001 3.13877 D98 -0.00260 -0.00000 0.00004 -0.00006 -0.00002 -0.00263 D99 -0.00045 0.00000 -0.00002 0.00007 0.00005 -0.00039 D100 3.14074 0.00000 -0.00001 0.00010 0.00009 3.14083 D101 3.14092 0.00000 -0.00000 0.00009 0.00009 3.14100 D102 -0.00109 0.00000 0.00001 0.00012 0.00012 -0.00096 D103 0.00212 -0.00000 -0.00002 -0.00000 -0.00002 0.00210 D104 3.14083 -0.00000 -0.00004 0.00003 -0.00001 3.14081 D105 -3.13906 -0.00000 -0.00003 -0.00003 -0.00006 -3.13912 D106 -0.00035 -0.00000 -0.00005 -0.00000 -0.00005 -0.00041 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.014853 0.001800 NO RMS Displacement 0.003409 0.001200 NO Predicted change in Energy=-9.236177D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109465 5.353235 7.710099 2 9 0 -0.397511 7.467729 1.388985 3 9 0 2.905639 10.179088 4.790146 4 8 0 2.640609 5.928705 5.018123 5 1 0 1.706974 5.729458 4.872672 6 7 0 5.326427 6.022081 1.719277 7 7 0 4.968779 8.096562 2.543135 8 7 0 4.765540 7.157866 3.509538 9 7 0 1.844359 7.740527 8.744377 10 7 0 0.008801 9.107591 16.008989 11 6 0 5.300692 7.366623 1.493903 12 6 0 4.983754 5.929745 2.993581 13 6 0 4.367364 7.532144 4.852908 14 6 0 2.837514 7.330947 5.103324 15 6 0 1.969230 8.118807 4.069191 16 6 0 1.141757 7.427751 3.174923 17 6 0 0.402970 8.159812 2.260430 18 6 0 0.417042 9.549856 2.217383 19 6 0 1.254475 10.257473 3.082289 20 6 0 1.998668 9.511440 3.955984 21 6 0 2.485358 7.849686 6.454316 22 6 0 2.142270 7.134738 7.576128 23 6 0 1.710847 5.515683 9.331197 24 6 0 1.609446 6.874735 9.726619 25 6 0 1.265677 7.336351 11.083305 26 6 0 1.148122 6.436282 12.153041 27 6 0 0.824823 6.887920 13.424327 28 6 0 0.612550 8.256327 13.643002 29 6 0 0.728030 9.165463 12.579658 30 6 0 1.052961 8.704914 11.313957 31 6 0 0.278164 8.726366 14.951305 32 1 0 5.537660 7.814833 0.540872 33 1 0 4.885098 5.025414 3.572037 34 1 0 1.085407 6.348456 3.139989 35 1 0 -0.254369 10.048649 1.521916 36 1 0 2.505240 8.925253 6.583605 37 1 0 1.557954 4.638782 9.942285 38 1 0 1.313724 5.376613 12.009836 39 1 0 0.738393 6.187271 14.244533 40 1 0 0.563196 10.221673 12.749623 41 1 0 1.141892 9.403069 10.492660 42 1 0 4.643450 8.571557 5.001281 43 1 0 4.906558 6.908525 5.566250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.121270 0.000000 3 F 5.696391 5.461699 0.000000 4 O 2.803572 4.976888 4.264735 0.000000 5 H 2.890421 4.425666 4.608992 0.965676 0.000000 6 N 6.832727 5.912906 5.707114 4.254965 4.809363 7 N 6.511455 5.524903 3.693578 4.030576 4.655029 8 N 5.287357 5.590156 3.771865 2.881318 3.640509 9 N 2.615182 7.694296 4.765379 4.219204 4.365017 10 N 9.347703 14.717295 11.636246 11.740139 11.760661 11 C 7.271779 5.700066 4.950904 4.643682 5.197230 12 C 5.553328 5.822211 5.059953 3.096627 3.782643 13 C 4.243736 5.891260 3.024383 2.362201 3.213680 14 C 3.352115 4.927516 2.866117 1.418560 1.973850 15 C 4.574305 3.634400 2.375162 2.479470 2.534432 16 C 5.080147 2.358075 3.645556 2.809107 2.466986 17 C 6.363009 1.370826 4.091490 4.194012 3.798796 18 C 7.116590 2.384322 3.634303 5.089315 4.828035 19 C 6.796998 3.657732 2.376818 4.940349 4.890107 20 C 5.603242 4.062993 1.401490 3.791599 3.902408 21 C 2.819673 5.840753 2.893477 2.403523 2.757326 22 C 1.786834 6.696425 4.196724 2.871628 3.077818 23 C 1.677272 8.445968 6.617856 4.431439 4.463648 24 C 2.575138 8.596258 6.080101 4.912047 4.988183 25 C 4.002904 9.836833 7.097497 6.376389 6.430304 26 C 4.672997 10.923267 8.444506 7.306997 7.335918 27 C 6.054582 12.111141 9.471572 8.653406 8.674735 28 C 6.772594 12.320838 9.344963 9.160752 9.192471 29 C 6.336722 11.374546 8.151437 8.444606 8.494828 30 C 5.033661 10.106412 6.940152 7.061550 7.125393 31 C 8.195531 13.637346 10.595432 10.586602 10.611399 32 H 8.319243 6.005500 5.529336 5.656515 6.147148 33 H 4.993512 6.215832 5.653530 2.818657 3.505395 34 H 4.788012 2.553004 4.550824 2.474315 1.942085 35 H 8.119620 2.588302 4.547966 6.130114 5.807740 36 H 3.766290 6.126534 2.224616 3.383543 3.711823 37 H 2.407750 9.218770 7.684776 5.204173 5.187751 38 H 4.372813 10.959177 8.816001 7.137891 7.156693 39 H 6.728616 12.969000 10.488898 9.424007 9.432895 40 H 7.175614 11.729077 8.297116 9.084124 9.139725 41 H 5.007993 9.433568 6.019276 6.654917 6.737878 42 H 4.910842 6.299080 2.376703 3.316070 4.088637 43 H 3.852109 6.774614 3.911852 2.528836 3.479739 6 7 8 9 10 6 N 0.000000 7 N 2.260558 0.000000 8 N 2.193088 1.362494 0.000000 9 N 8.026823 6.952997 6.022984 0.000000 10 N 15.556137 14.385854 13.515335 7.616609 0.000000 11 C 1.363543 1.320554 2.095890 8.040860 15.547438 12 C 1.322801 2.213192 1.349856 6.797529 14.291596 13 C 3.608287 2.452615 1.450266 4.642468 12.080449 14 C 4.399954 3.418045 2.507468 3.796232 11.405771 15 C 4.603165 3.365507 3.009313 4.692127 12.140007 16 C 4.648256 3.936060 3.649193 5.622304 12.993025 17 C 5.394735 4.574990 4.647169 6.655447 13.786825 18 C 6.065919 4.789205 5.128422 6.921889 13.804733 19 C 6.031346 4.330852 4.702943 6.224324 13.037389 20 C 5.315305 3.580445 3.659809 5.107705 12.222831 21 C 5.816563 4.639576 3.788081 2.380583 9.950249 22 C 6.758666 5.851947 4.839342 1.349273 8.919473 23 C 8.442167 7.959450 6.776402 2.304803 7.771209 24 C 8.869075 8.023741 6.978050 1.330255 6.856813 25 C 10.290870 9.339453 8.345228 2.443115 5.383252 26 C 11.246921 10.473980 9.397688 3.715480 4.827244 27 C 12.570693 11.706133 10.672637 4.865011 3.503328 28 C 13.014903 11.925155 11.006409 5.077394 2.585935 29 C 12.205490 10.947982 10.129117 4.240992 3.504419 30 C 10.840571 9.624502 8.779838 2.856412 4.826567 31 C 14.418206 13.280106 12.389946 6.476943 1.156108 32 H 2.155740 2.100488 3.136997 8.996860 16.477322 33 H 2.149614 3.239999 2.136716 6.585669 13.968544 34 H 4.484551 4.300313 3.786171 5.824348 13.205418 35 H 6.884583 5.668757 6.124275 7.867403 14.519991 36 H 6.328443 4.804285 4.205057 2.551328 9.752093 37 H 9.150561 8.850841 7.616733 3.337340 7.692531 38 H 11.064087 10.505998 9.345746 4.066065 5.622832 39 H 13.340141 12.588259 11.506523 5.821295 3.489109 40 H 12.727666 11.318024 10.603102 4.882566 3.488839 41 H 10.291437 8.918912 8.181428 2.512767 5.639245 42 H 4.211631 2.524667 2.058817 4.747240 11.955624 43 H 3.970047 3.248773 2.076565 4.491078 11.742006 11 12 13 14 15 11 C 0.000000 12 C 2.100977 0.000000 13 C 3.490189 2.530754 0.000000 14 C 4.369948 3.319749 1.563212 0.000000 15 C 4.277445 3.877665 2.590258 1.563353 0.000000 16 C 4.486236 4.127693 3.637455 2.569766 1.400709 17 C 5.020398 5.147261 4.778214 3.833545 2.393004 18 C 5.398145 5.878992 5.159671 4.371601 2.808270 19 C 5.220331 5.713547 4.500288 3.892962 2.461451 20 C 4.643862 4.760830 3.214469 2.602807 1.397537 21 C 5.724085 4.680261 2.491443 1.489390 2.455124 22 C 6.857322 5.525014 3.539054 2.576164 3.646497 23 C 8.816810 7.144840 5.583750 4.737031 5.876370 24 C 9.035755 7.590307 5.638382 4.805323 5.803762 25 C 10.403792 9.013671 6.962517 6.183111 7.092603 26 C 11.477221 9.943056 8.053346 7.304312 8.297816 27 C 12.751376 11.270106 9.296981 8.572414 9.504911 28 C 13.052619 11.744385 9.585866 8.873155 9.670437 29 C 12.125966 10.976062 8.695698 7.981913 8.663955 30 C 10.782750 9.611522 7.355665 6.606389 7.325961 31 C 14.428318 13.151077 10.960171 10.270355 11.029471 32 H 1.079497 3.142634 4.476959 5.323618 5.027438 33 H 3.157946 1.078035 2.862232 3.442807 4.280015 34 H 4.638415 3.923502 3.886702 2.808888 2.186024 35 H 6.168692 6.824156 6.228059 5.456384 3.893236 36 H 6.012400 5.291916 2.898892 2.200784 2.694428 37 H 9.634540 7.854119 6.493542 5.683358 6.839076 38 H 11.421073 9.750279 8.074197 7.337660 8.426337 39 H 13.593528 12.028023 10.157791 9.448597 10.429927 40 H 12.541388 11.538732 9.168608 8.484969 9.041509 41 H 10.120295 9.113730 6.760979 6.017788 6.602634 42 H 3.766370 3.335542 1.085642 2.193384 2.867966 43 H 4.116942 2.753652 1.090177 2.161870 3.511960 16 17 18 19 20 16 C 0.000000 17 C 1.384925 0.000000 18 C 2.438324 1.390782 0.000000 19 C 2.833481 2.408463 1.396452 0.000000 20 C 2.384558 2.692222 2.350692 1.368843 0.000000 21 C 3.568993 4.692675 5.011996 4.322392 3.039729 22 C 4.522995 5.686175 6.125794 5.543847 4.332987 23 C 6.471443 7.661443 8.279784 7.857588 6.703866 24 C 6.591606 7.671439 8.060193 7.464317 6.356408 25 C 7.909880 8.903116 9.177382 8.517589 7.487789 26 C 9.032699 10.069239 10.437726 9.843340 8.796122 27 C 10.268503 11.244033 11.525961 10.885598 9.894963 28 C 10.514146 11.384910 11.500270 10.767790 9.865847 29 C 9.572871 10.373209 10.374064 9.574427 8.723645 30 C 8.239108 9.093183 9.157836 8.379224 7.462212 31 C 11.879199 12.704128 12.761276 12.007123 11.156771 32 H 5.139263 5.425950 5.660541 5.547159 5.202493 33 H 4.465594 5.624432 6.501476 6.387153 5.348208 34 H 1.081329 2.126112 3.398069 3.913096 3.391808 35 H 3.398633 2.131949 1.087778 2.180592 3.359979 36 H 3.964936 4.867780 4.880020 3.949486 2.739457 37 H 7.331354 8.528923 9.224665 8.872504 7.731289 38 H 9.071517 10.179714 10.682328 10.174841 9.079123 39 H 11.146199 12.149985 12.492500 11.892374 10.885431 40 H 9.990776 10.691123 10.554656 9.692084 8.938293 41 H 7.579654 8.358308 8.308259 7.460314 6.593477 42 H 4.111658 5.065913 5.154579 4.243818 2.995145 43 H 4.490186 5.725073 6.192519 5.542853 4.221841 21 22 23 24 25 21 C 0.000000 22 C 1.373799 0.000000 23 C 3.784690 2.426464 0.000000 24 C 3.525013 2.230720 1.419037 0.000000 25 C 4.814423 3.620684 2.565715 1.473724 0.000000 26 C 6.021743 4.735431 3.021087 2.508503 1.402954 27 C 7.229345 5.999835 4.407016 3.780060 2.424011 28 C 7.439757 6.356490 5.225807 4.270908 2.797317 29 C 6.506865 5.582046 4.983907 3.763530 2.423590 30 C 5.138024 4.198025 3.812525 2.485734 1.404070 31 C 8.822647 7.771834 6.629229 5.700718 4.227144 32 H 6.654816 7.841303 9.859026 10.034570 11.385151 33 H 4.694975 5.291984 6.594251 7.213096 8.652154 34 H 3.898502 4.627583 6.278195 6.628369 8.006541 35 H 6.055585 7.133599 9.240926 8.992479 10.054215 36 H 1.083492 2.079133 4.450336 3.858187 4.930357 37 H 4.830726 3.488541 1.079704 2.246921 2.943507 38 H 6.192950 4.840998 2.711486 2.746799 2.168258 39 H 8.154936 6.880130 5.053471 4.652191 3.404670 40 H 6.996565 6.227977 5.928666 4.629814 3.405169 41 H 4.530577 3.827825 4.096886 2.682890 2.153022 42 H 2.699957 3.866547 6.056954 5.866276 7.065839 43 H 2.745296 3.425211 5.131023 5.308555 6.623967 26 27 28 29 30 26 C 0.000000 27 C 1.387324 0.000000 28 C 2.412340 1.401933 0.000000 29 C 2.794084 2.431056 1.403767 0.000000 30 C 2.420705 2.794133 2.412394 1.385527 0.000000 31 C 3.719084 2.451607 1.429827 2.453547 3.719015 32 H 12.490433 13.749670 14.004193 13.034152 11.703167 33 H 9.465155 10.817688 11.406919 10.749812 9.389425 34 H 9.013698 10.301773 10.685356 9.857515 8.506920 35 H 11.315344 12.362130 12.283513 11.136372 9.969894 36 H 6.249429 7.332803 7.339265 6.258500 4.953169 37 H 2.878613 4.209599 5.260773 5.304277 4.320872 38 H 1.082049 2.126936 3.384025 3.875966 3.410254 39 H 2.145745 1.082181 2.158395 3.411970 3.876307 40 H 3.876497 3.411390 2.159432 1.082422 2.145125 41 H 3.399813 3.875716 3.394094 2.140864 1.081599 42 H 8.241625 9.400226 9.540800 8.550733 7.263557 43 H 7.598333 8.854963 9.246026 8.470051 7.149360 31 32 33 34 35 31 C 0.000000 32 H 15.367295 0.000000 33 H 12.822192 4.170691 0.000000 34 H 12.075316 5.359872 4.046574 0.000000 35 H 13.504832 6.284901 7.473286 4.254949 0.000000 36 H 8.661283 6.851513 5.471929 4.529272 5.873513 37 H 6.590636 10.691675 7.197181 7.029759 10.171224 38 H 4.576621 12.462892 9.169215 8.925850 11.588067 39 H 2.675507 14.610689 11.508572 11.111133 13.332696 40 H 2.676675 13.401185 11.397720 10.373985 11.258763 41 H 4.591673 10.994697 9.003915 7.962137 9.101679 42 H 10.866584 4.611669 3.830962 4.589799 6.186793 43 H 10.621009 5.145299 2.742891 4.560878 7.269950 36 37 38 39 40 36 H 0.000000 37 H 5.527379 0.000000 38 H 6.592157 2.208803 0.000000 39 H 8.325148 4.645303 2.445821 0.000000 40 H 6.593331 6.327667 4.958344 4.306024 0.000000 41 H 4.167462 4.813985 4.306239 4.957894 2.469591 42 H 2.683429 7.028550 8.391340 10.313679 8.911125 43 H 3.296745 5.959409 7.534920 9.654346 9.024555 41 42 43 41 H 0.000000 42 H 6.565635 0.000000 43 H 6.683186 1.775976 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3069858 0.0580000 0.0547391 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.4525566895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.20D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.36D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-49845.chk" B after Tr= -0.000129 -0.000320 0.000079 Rot= 1.000000 0.000005 -0.000020 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3441. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2124 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3441. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2504 1745. Error on total polarization charges = 0.02606 SCF Done: E(RB3LYP) = -1755.13511562 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0034 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 -0.000006797 -0.000002172 -0.000020332 2 9 0.000026853 0.000016360 -0.000001545 3 9 -0.000052961 -0.000045463 -0.000030096 4 8 -0.000011208 0.000012563 0.000024852 5 1 0.000011729 0.000007634 -0.000030948 6 7 -0.000009032 0.000021942 -0.000009925 7 7 -0.000039655 -0.000034159 -0.000038938 8 7 0.000032719 -0.000014638 -0.000003315 9 7 0.000002322 0.000058253 -0.000034997 10 7 -0.000037918 -0.000015633 -0.000008853 11 6 0.000030083 0.000054874 -0.000033935 12 6 -0.000030966 -0.000005328 0.000072096 13 6 0.000005422 -0.000013356 0.000016488 14 6 -0.000053482 0.000009367 0.000041550 15 6 -0.000003204 -0.000037116 -0.000021708 16 6 0.000032451 0.000022282 0.000034625 17 6 -0.000050831 -0.000000493 -0.000010873 18 6 0.000013050 -0.000007263 0.000002315 19 6 -0.000028975 0.000014112 -0.000017343 20 6 0.000106629 0.000045574 0.000079991 21 6 0.000022699 -0.000010203 -0.000077038 22 6 -0.000014476 -0.000051155 0.000082124 23 6 0.000035481 0.000028098 -0.000020892 24 6 -0.000035009 -0.000036797 0.000028778 25 6 0.000012948 0.000028457 -0.000016735 26 6 0.000001411 -0.000007553 -0.000015867 27 6 -0.000007906 0.000007159 -0.000000825 28 6 -0.000028597 -0.000021966 -0.000017156 29 6 -0.000007427 0.000003057 0.000012503 30 6 0.000020982 -0.000017891 -0.000007215 31 6 0.000080068 0.000024792 0.000024033 32 1 0.000004085 0.000001825 -0.000009530 33 1 -0.000001697 -0.000005379 0.000003257 34 1 -0.000016594 -0.000015545 -0.000002490 35 1 -0.000014767 0.000009972 -0.000004130 36 1 0.000004463 0.000018785 0.000017013 37 1 -0.000003536 -0.000014670 -0.000008209 38 1 -0.000003367 -0.000009735 -0.000005123 39 1 -0.000000627 -0.000005581 -0.000000018 40 1 0.000003235 -0.000001869 0.000003608 41 1 0.000002515 0.000002293 0.000002591 42 1 0.000002311 -0.000003435 0.000009992 43 1 0.000007576 -0.000010000 -0.000007781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106629 RMS 0.000028320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076318 RMS 0.000016214 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -8.84D-07 DEPred=-9.24D-07 R= 9.57D-01 Trust test= 9.57D-01 RLast= 1.11D-02 DXMaxT set to 4.01D-01 ITU= 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00296 0.00381 0.00769 0.01029 0.01082 Eigenvalues --- 0.01195 0.01434 0.01513 0.01608 0.01710 Eigenvalues --- 0.01755 0.01771 0.01885 0.01973 0.02047 Eigenvalues --- 0.02051 0.02080 0.02116 0.02120 0.02129 Eigenvalues --- 0.02155 0.02157 0.02167 0.02188 0.02191 Eigenvalues --- 0.02192 0.02243 0.02283 0.02291 0.02387 Eigenvalues --- 0.02436 0.02474 0.02499 0.02763 0.03265 Eigenvalues --- 0.04196 0.04840 0.05459 0.06876 0.07417 Eigenvalues --- 0.07722 0.08660 0.09427 0.12103 0.12957 Eigenvalues --- 0.15705 0.15891 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16005 0.16014 0.16031 0.16101 Eigenvalues --- 0.16178 0.17579 0.19803 0.21367 0.22042 Eigenvalues --- 0.22124 0.22984 0.23082 0.23242 0.23624 Eigenvalues --- 0.23867 0.23984 0.24493 0.24895 0.24970 Eigenvalues --- 0.25008 0.25093 0.25286 0.25740 0.25992 Eigenvalues --- 0.26416 0.26963 0.27226 0.31937 0.32658 Eigenvalues --- 0.33412 0.34592 0.34916 0.35151 0.35261 Eigenvalues --- 0.35326 0.35527 0.35544 0.35588 0.35695 Eigenvalues --- 0.35891 0.36045 0.36084 0.36373 0.36851 Eigenvalues --- 0.38655 0.40994 0.41385 0.41707 0.41832 Eigenvalues --- 0.42208 0.43428 0.43677 0.45011 0.45279 Eigenvalues --- 0.45406 0.46044 0.46422 0.46707 0.47539 Eigenvalues --- 0.48053 0.48757 0.49414 0.50887 0.51824 Eigenvalues --- 0.52799 0.53431 0.54233 0.54473 0.54988 Eigenvalues --- 0.59528 0.63887 1.30842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.26871398D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48554 0.03381 -0.27990 -0.14022 -0.10065 RFO-DIIS coefs: -0.00526 0.00668 Iteration 1 RMS(Cart)= 0.00302949 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37663 -0.00002 0.00009 -0.00009 -0.00001 3.37662 R2 3.16959 -0.00002 -0.00046 0.00024 -0.00023 3.16936 R3 2.59049 -0.00002 0.00003 -0.00012 -0.00009 2.59040 R4 2.64843 -0.00008 0.00034 -0.00036 -0.00003 2.64841 R5 1.82486 -0.00001 -0.00004 0.00000 -0.00004 1.82483 R6 2.68069 -0.00002 0.00046 -0.00018 0.00028 2.68097 R7 2.57672 0.00002 0.00010 -0.00000 0.00009 2.57682 R8 2.49973 0.00005 -0.00011 0.00018 0.00007 2.49980 R9 2.57474 0.00003 -0.00014 0.00020 0.00005 2.57479 R10 2.49549 -0.00001 -0.00003 -0.00001 -0.00004 2.49544 R11 2.55086 -0.00004 0.00002 -0.00010 -0.00007 2.55078 R12 2.74061 0.00001 -0.00003 0.00004 0.00001 2.74061 R13 2.54976 -0.00003 -0.00002 -0.00008 -0.00011 2.54965 R14 2.51382 0.00000 0.00008 0.00001 0.00009 2.51391 R15 2.18473 -0.00000 0.00006 -0.00003 0.00003 2.18476 R16 2.03995 0.00001 -0.00010 0.00009 -0.00000 2.03995 R17 2.03719 0.00001 -0.00008 0.00007 -0.00001 2.03718 R18 2.95404 0.00001 0.00017 -0.00004 0.00013 2.95417 R19 2.05157 -0.00000 -0.00000 0.00001 0.00001 2.05158 R20 2.06014 0.00000 -0.00005 0.00004 -0.00001 2.06013 R21 2.95431 -0.00003 -0.00005 -0.00016 -0.00021 2.95410 R22 2.81454 -0.00006 0.00018 -0.00030 -0.00012 2.81442 R23 2.64696 -0.00002 -0.00019 0.00004 -0.00015 2.64680 R24 2.64096 0.00000 0.00032 -0.00014 0.00018 2.64114 R25 2.61713 0.00002 0.00002 0.00006 0.00007 2.61720 R26 2.04342 0.00002 -0.00006 0.00009 0.00003 2.04345 R27 2.62820 -0.00000 0.00008 -0.00002 0.00006 2.62825 R28 2.63891 0.00001 0.00018 -0.00012 0.00006 2.63897 R29 2.05560 0.00002 -0.00007 0.00008 0.00001 2.05562 R30 2.58674 0.00004 -0.00022 0.00014 -0.00008 2.58666 R31 2.59610 -0.00001 -0.00009 0.00003 -0.00006 2.59605 R32 2.04750 0.00002 -0.00004 0.00007 0.00004 2.04754 R33 2.68159 0.00001 0.00005 -0.00006 -0.00001 2.68158 R34 2.04034 0.00001 -0.00004 0.00004 0.00000 2.04035 R35 2.78493 -0.00003 0.00012 -0.00015 -0.00003 2.78491 R36 2.65120 -0.00001 0.00006 -0.00005 0.00001 2.65121 R37 2.65331 -0.00001 0.00002 -0.00004 -0.00002 2.65329 R38 2.62166 0.00001 0.00005 -0.00000 0.00005 2.62171 R39 2.04478 0.00001 -0.00014 0.00009 -0.00005 2.04472 R40 2.64927 -0.00000 -0.00002 0.00000 -0.00002 2.64925 R41 2.04503 0.00000 -0.00009 0.00005 -0.00004 2.04499 R42 2.65274 -0.00001 0.00007 -0.00005 0.00003 2.65276 R43 2.70198 0.00001 -0.00010 0.00007 -0.00004 2.70195 R44 2.61827 0.00001 -0.00004 0.00005 0.00001 2.61827 R45 2.04548 0.00000 -0.00009 0.00004 -0.00004 2.04544 R46 2.04393 0.00000 -0.00005 0.00003 -0.00001 2.04391 A1 1.55106 -0.00003 0.00018 -0.00025 -0.00007 1.55099 A2 1.92538 -0.00000 -0.00002 -0.00004 -0.00006 1.92532 A3 1.79586 0.00003 -0.00051 0.00058 0.00007 1.79593 A4 1.79285 0.00003 -0.00044 0.00055 0.00011 1.79295 A5 1.90879 0.00000 0.00017 -0.00019 -0.00002 1.90877 A6 2.11784 0.00002 -0.00001 0.00019 0.00018 2.11802 A7 2.25653 -0.00002 -0.00016 -0.00000 -0.00016 2.25637 A8 1.96719 -0.00004 0.00032 -0.00035 -0.00003 1.96716 A9 2.00255 -0.00004 0.00057 -0.00070 -0.00013 2.00242 A10 2.15459 0.00002 -0.00031 0.00033 0.00001 2.15461 A11 2.12601 0.00003 -0.00026 0.00038 0.00012 2.12613 A12 1.92473 -0.00003 0.00021 -0.00024 -0.00002 1.92470 A13 2.21327 0.00001 -0.00000 0.00013 0.00013 2.21339 A14 2.14519 0.00001 -0.00021 0.00011 -0.00010 2.14508 A15 1.96477 -0.00001 -0.00008 0.00004 -0.00004 1.96474 A16 1.87954 0.00001 0.00014 -0.00006 0.00007 1.87961 A17 1.89936 -0.00000 -0.00008 0.00004 -0.00004 1.89932 A18 1.92859 -0.00001 0.00031 -0.00019 0.00012 1.92872 A19 1.88136 0.00002 -0.00008 0.00011 0.00003 1.88138 A20 1.90972 -0.00000 -0.00022 0.00007 -0.00015 1.90956 A21 1.82704 -0.00000 -0.00006 0.00009 0.00003 1.82707 A22 1.96204 -0.00001 0.00048 -0.00034 0.00014 1.96217 A23 1.94544 0.00002 -0.00067 0.00035 -0.00032 1.94513 A24 1.95273 0.00001 0.00014 -0.00008 0.00006 1.95279 A25 1.90909 -0.00001 -0.00050 0.00024 -0.00026 1.90883 A26 1.86834 -0.00001 0.00055 -0.00022 0.00033 1.86867 A27 2.09646 0.00001 0.00013 -0.00003 0.00010 2.09656 A28 2.14608 -0.00003 0.00029 -0.00023 0.00006 2.14613 A29 2.04020 0.00002 -0.00041 0.00028 -0.00014 2.04007 A30 2.06681 0.00000 0.00031 -0.00007 0.00024 2.06705 A31 2.14581 0.00001 -0.00001 0.00003 0.00002 2.14583 A32 2.06970 -0.00001 -0.00027 0.00002 -0.00025 2.06946 A33 2.05376 0.00000 -0.00013 0.00011 -0.00002 2.05374 A34 2.08384 0.00000 0.00037 -0.00013 0.00024 2.08408 A35 2.14522 -0.00000 -0.00025 0.00003 -0.00022 2.14501 A36 2.08674 0.00000 0.00029 -0.00022 0.00006 2.08680 A37 2.06218 -0.00000 -0.00037 0.00017 -0.00021 2.06197 A38 2.13386 0.00000 0.00009 0.00004 0.00014 2.13399 A39 2.03217 0.00000 -0.00047 0.00047 0.00000 2.03217 A40 2.02654 -0.00000 -0.00016 0.00013 -0.00003 2.02651 A41 2.06246 0.00003 -0.00039 0.00041 0.00003 2.06249 A42 2.19364 -0.00002 0.00052 -0.00050 0.00002 2.19366 A43 2.23762 0.00001 0.00022 -0.00020 0.00002 2.23764 A44 2.03716 0.00001 -0.00021 0.00024 0.00003 2.03719 A45 2.00838 -0.00002 -0.00001 -0.00004 -0.00005 2.00833 A46 1.95915 0.00006 -0.00034 0.00042 0.00007 1.95922 A47 2.19527 -0.00002 0.00024 -0.00027 -0.00002 2.19525 A48 2.12764 -0.00004 0.00011 -0.00014 -0.00003 2.12761 A49 1.95958 0.00002 0.00012 0.00004 0.00016 1.95974 A50 2.09672 -0.00002 -0.00005 -0.00011 -0.00016 2.09656 A51 2.22686 0.00000 -0.00007 0.00008 0.00001 2.22687 A52 1.98773 0.00000 -0.00028 0.00015 -0.00012 1.98761 A53 2.11422 -0.00003 0.00021 -0.00025 -0.00003 2.11419 A54 2.18118 0.00002 0.00006 0.00010 0.00016 2.18134 A55 2.11826 -0.00002 -0.00000 -0.00006 -0.00006 2.11821 A56 2.08504 0.00001 -0.00004 0.00005 0.00002 2.08506 A57 2.07988 0.00001 0.00004 0.00000 0.00004 2.07992 A58 2.10527 -0.00001 -0.00000 -0.00002 -0.00002 2.10524 A59 2.11128 0.00000 0.00010 -0.00005 0.00005 2.11132 A60 2.06662 0.00001 -0.00010 0.00007 -0.00002 2.06660 A61 2.08976 0.00000 -0.00010 0.00006 -0.00004 2.08972 A62 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A63 2.09630 0.00000 0.00010 -0.00006 0.00004 2.09634 A64 2.09618 0.00000 0.00014 -0.00008 0.00006 2.09624 A65 2.09325 0.00001 -0.00008 0.00006 -0.00002 2.09323 A66 2.09376 -0.00001 -0.00006 0.00001 -0.00004 2.09371 A67 2.08978 -0.00000 -0.00008 0.00004 -0.00005 2.08974 A68 2.09496 0.00000 0.00010 -0.00007 0.00004 2.09499 A69 2.09845 0.00000 -0.00002 0.00003 0.00001 2.09846 A70 2.10550 -0.00000 0.00001 -0.00001 0.00000 2.10551 A71 2.08514 0.00000 0.00008 -0.00003 0.00005 2.08519 A72 2.09254 -0.00000 -0.00009 0.00004 -0.00005 2.09248 A73 3.14255 -0.00001 0.00091 -0.00080 0.00011 3.14266 A74 3.14276 -0.00008 0.00043 -0.00321 -0.00277 3.13999 D1 -0.00825 -0.00000 0.00002 0.00000 0.00002 -0.00823 D2 3.08292 0.00000 0.00023 0.00024 0.00047 3.08339 D3 0.00301 0.00000 -0.00023 0.00018 -0.00005 0.00296 D4 3.13878 0.00000 -0.00005 -0.00005 -0.00010 3.13868 D5 -2.81984 0.00001 0.00372 0.00001 0.00373 -2.81611 D6 -0.69648 0.00002 0.00412 -0.00023 0.00389 -0.69259 D7 1.40136 0.00002 0.00469 -0.00051 0.00418 1.40554 D8 0.00211 -0.00001 0.00005 -0.00023 -0.00018 0.00193 D9 3.13589 0.00000 0.00016 -0.00011 0.00006 3.13595 D10 -0.00213 -0.00000 -0.00003 -0.00003 -0.00006 -0.00218 D11 -3.14066 0.00001 0.00032 -0.00006 0.00026 -3.14040 D12 -0.00022 -0.00001 0.00004 -0.00038 -0.00034 -0.00056 D13 -3.13471 -0.00001 0.00016 -0.00009 0.00007 -3.13464 D14 -0.00119 0.00001 -0.00006 0.00038 0.00033 -0.00087 D15 -3.13512 0.00001 -0.00016 0.00026 0.00010 -3.13502 D16 0.00156 0.00001 -0.00001 0.00027 0.00026 0.00183 D17 3.14024 0.00000 -0.00034 0.00030 -0.00004 3.14020 D18 3.13532 0.00000 -0.00014 -0.00005 -0.00019 3.13513 D19 -0.00919 -0.00000 -0.00048 -0.00002 -0.00049 -0.00968 D20 1.76037 -0.00002 -0.00136 -0.00051 -0.00186 1.75850 D21 -0.36983 -0.00001 -0.00179 -0.00026 -0.00204 -0.37187 D22 -2.43835 -0.00001 -0.00156 -0.00032 -0.00188 -2.44023 D23 -1.37257 -0.00001 -0.00120 -0.00016 -0.00136 -1.37393 D24 2.78042 -0.00000 -0.00163 0.00009 -0.00154 2.77888 D25 0.71190 -0.00000 -0.00141 0.00003 -0.00138 0.71052 D26 0.01149 0.00000 0.00021 -0.00020 0.00001 0.01150 D27 -3.08191 -0.00000 0.00000 -0.00042 -0.00042 -3.08233 D28 -0.00934 0.00000 -0.00039 0.00035 -0.00004 -0.00939 D29 -3.14118 -0.00000 -0.00035 -0.00000 -0.00035 -3.14152 D30 1.14380 -0.00000 0.00065 -0.00018 0.00047 1.14427 D31 -0.98565 0.00000 0.00003 0.00023 0.00025 -0.98540 D32 -3.05282 0.00002 -0.00042 0.00040 -0.00002 -3.05283 D33 -3.03717 -0.00001 0.00098 -0.00036 0.00062 -3.03655 D34 1.11655 -0.00000 0.00036 0.00004 0.00041 1.11696 D35 -0.95061 0.00001 -0.00008 0.00022 0.00014 -0.95047 D36 -0.95109 -0.00000 0.00084 -0.00032 0.00052 -0.95057 D37 -3.08055 0.00000 0.00022 0.00008 0.00031 -3.08025 D38 1.13547 0.00002 -0.00022 0.00026 0.00004 1.13551 D39 -0.02483 0.00000 -0.00041 0.00011 -0.00031 -0.02514 D40 -3.13348 -0.00000 -0.00058 -0.00027 -0.00085 -3.13433 D41 2.02525 0.00000 -0.00008 -0.00006 -0.00014 2.02511 D42 -1.08340 -0.00000 -0.00024 -0.00044 -0.00068 -1.08408 D43 -2.16671 -0.00001 -0.00026 0.00004 -0.00022 -2.16693 D44 1.00783 -0.00002 -0.00042 -0.00034 -0.00076 1.00706 D45 0.11587 -0.00000 -0.00047 -0.00035 -0.00082 0.11505 D46 -3.03389 -0.00000 -0.00086 -0.00021 -0.00107 -3.03496 D47 -1.89615 -0.00001 0.00028 -0.00080 -0.00051 -1.89666 D48 1.23728 -0.00001 -0.00010 -0.00066 -0.00076 1.23652 D49 2.26804 -0.00001 0.00008 -0.00070 -0.00063 2.26741 D50 -0.88172 -0.00001 -0.00031 -0.00057 -0.00088 -0.88260 D51 -3.12494 -0.00000 -0.00038 -0.00022 -0.00060 -3.12554 D52 -0.02868 -0.00000 0.00020 -0.00048 -0.00028 -0.02896 D53 -0.01434 0.00000 -0.00021 0.00013 -0.00009 -0.01443 D54 3.08192 0.00000 0.00036 -0.00013 0.00024 3.08216 D55 0.04828 -0.00001 0.00154 -0.00094 0.00061 0.04888 D56 -3.12948 0.00001 0.00046 0.00061 0.00107 -3.12841 D57 -3.06136 -0.00001 0.00138 -0.00130 0.00007 -3.06129 D58 0.04407 0.00000 0.00029 0.00024 0.00054 0.04461 D59 3.13708 -0.00001 0.00043 -0.00084 -0.00041 3.13667 D60 -0.03382 -0.00000 -0.00008 -0.00024 -0.00032 -0.03414 D61 0.03881 -0.00001 -0.00013 -0.00059 -0.00072 0.03809 D62 -3.13209 -0.00000 -0.00064 0.00001 -0.00063 -3.13272 D63 -3.11564 0.00001 -0.00016 0.00057 0.00041 -3.11524 D64 0.05624 0.00001 -0.00043 0.00088 0.00045 0.05668 D65 0.05573 -0.00000 0.00037 -0.00004 0.00032 0.05606 D66 -3.05557 0.00000 0.00010 0.00026 0.00036 -3.05521 D67 -0.02656 0.00001 -0.00030 0.00040 0.00009 -0.02647 D68 3.08345 0.00000 -0.00003 0.00008 0.00004 3.08350 D69 3.08161 0.00001 -0.00113 0.00106 -0.00007 3.08154 D70 -0.02315 -0.00001 -0.00003 -0.00051 -0.00054 -0.02369 D71 0.05527 -0.00001 -0.00119 -0.00004 -0.00123 0.05404 D72 -3.14130 -0.00000 -0.00097 0.00023 -0.00074 3.14114 D73 -3.07827 -0.00001 -0.00081 -0.00018 -0.00099 -3.07926 D74 0.00834 -0.00000 -0.00059 0.00010 -0.00049 0.00785 D75 0.00285 -0.00001 0.00040 -0.00034 0.00006 0.00291 D76 3.13424 0.00000 0.00036 0.00002 0.00038 3.13462 D77 -3.13239 -0.00000 0.00021 -0.00009 0.00012 -3.13227 D78 -0.00100 0.00001 0.00017 0.00027 0.00044 -0.00056 D79 -3.02895 -0.00001 -0.00232 -0.00046 -0.00278 -3.03173 D80 0.11074 -0.00001 -0.00246 -0.00036 -0.00282 0.10792 D81 0.12353 -0.00002 -0.00227 -0.00084 -0.00311 0.12042 D82 -3.01996 -0.00002 -0.00241 -0.00075 -0.00316 -3.02312 D83 3.14066 0.00000 -0.00016 0.00015 -0.00001 3.14065 D84 0.00686 -0.00000 -0.00029 0.00006 -0.00022 0.00663 D85 0.00096 0.00000 -0.00001 0.00005 0.00004 0.00100 D86 -3.13284 -0.00000 -0.00015 -0.00003 -0.00018 -3.13302 D87 3.14107 -0.00000 0.00014 -0.00010 0.00003 3.14110 D88 0.00234 -0.00000 0.00014 -0.00013 0.00001 0.00235 D89 -0.00238 -0.00000 -0.00000 -0.00001 -0.00001 -0.00239 D90 -3.14111 -0.00000 -0.00000 -0.00003 -0.00003 -3.14114 D91 0.00071 -0.00000 0.00004 -0.00011 -0.00007 0.00064 D92 -3.13907 -0.00000 -0.00004 -0.00001 -0.00005 -3.13912 D93 3.13471 0.00000 0.00017 -0.00003 0.00014 3.13486 D94 -0.00507 0.00000 0.00009 0.00007 0.00016 -0.00490 D95 -0.00101 0.00000 -0.00006 0.00013 0.00007 -0.00094 D96 3.14078 0.00000 -0.00006 0.00017 0.00011 3.14089 D97 3.13877 0.00000 0.00002 0.00003 0.00005 3.13882 D98 -0.00263 0.00000 0.00002 0.00007 0.00009 -0.00253 D99 -0.00039 -0.00000 0.00004 -0.00009 -0.00004 -0.00044 D100 3.14083 -0.00000 0.00010 -0.00003 0.00007 3.14089 D101 3.14100 -0.00000 0.00005 -0.00013 -0.00008 3.14092 D102 -0.00096 -0.00000 0.00010 -0.00008 0.00003 -0.00093 D103 0.00210 0.00000 -0.00001 0.00003 0.00001 0.00211 D104 3.14081 0.00000 -0.00001 0.00005 0.00004 3.14085 D105 -3.13912 -0.00000 -0.00007 -0.00003 -0.00010 -3.13922 D106 -0.00041 -0.00000 -0.00007 -0.00000 -0.00007 -0.00048 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.018516 0.001800 NO RMS Displacement 0.003030 0.001200 NO Predicted change in Energy=-5.823091D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.107052 5.353480 7.709313 2 9 0 -0.396366 7.464614 1.388049 3 9 0 2.903220 10.179496 4.789907 4 8 0 2.641433 5.928701 5.018842 5 1 0 1.708479 5.729000 4.869812 6 7 0 5.328682 6.023359 1.720502 7 7 0 4.967086 8.097603 2.543034 8 7 0 4.766117 7.159162 3.510198 9 7 0 1.844241 7.740743 8.744281 10 7 0 0.009719 9.107444 16.009187 11 6 0 5.300355 7.367743 1.494206 12 6 0 4.986470 5.931157 2.994975 13 6 0 4.367354 7.533309 4.853436 14 6 0 2.837471 7.331255 5.103391 15 6 0 1.969060 8.118185 4.068823 16 6 0 1.142436 7.426474 3.174403 17 6 0 0.402809 8.157676 2.259843 18 6 0 0.415109 9.547783 2.217288 19 6 0 1.251698 10.256251 3.082366 20 6 0 1.997001 9.510950 3.955670 21 6 0 2.484988 7.849933 6.454249 22 6 0 2.141610 7.134991 7.575940 23 6 0 1.708487 5.515887 9.330304 24 6 0 1.608412 6.874865 9.726292 25 6 0 1.265451 7.336469 11.083171 26 6 0 1.143740 6.435759 12.151907 27 6 0 0.821271 6.887362 13.423447 28 6 0 0.614141 8.256357 13.643310 29 6 0 0.733802 9.166146 12.580968 30 6 0 1.057829 8.705598 11.315030 31 6 0 0.280772 8.726390 14.951854 32 1 0 5.536210 7.815756 0.540808 33 1 0 4.889853 5.027090 3.574182 34 1 0 1.086993 6.347117 3.139432 35 1 0 -0.257096 10.045774 1.522002 36 1 0 2.505069 8.925501 6.583676 37 1 0 1.554611 4.638875 9.940989 38 1 0 1.305207 5.375611 12.007741 39 1 0 0.731568 6.186233 14.242863 40 1 0 0.572994 10.222799 12.751886 41 1 0 1.150006 9.404256 10.494530 42 1 0 4.642961 8.572836 5.001958 43 1 0 4.906695 6.910008 5.566934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.119155 0.000000 3 F 5.696248 5.461729 0.000000 4 O 2.802691 4.976938 4.264997 0.000000 5 H 2.891823 4.423280 4.608764 0.965657 0.000000 6 N 6.833264 5.913029 5.707679 4.255504 4.807356 7 N 6.511562 5.522796 3.693543 4.030188 4.652171 8 N 5.288070 5.589996 3.772328 2.881722 3.639102 9 N 2.615197 7.694850 4.765083 4.218757 4.367729 10 N 9.347671 14.718746 11.635888 11.739592 11.763730 11 C 7.272001 5.698533 4.951147 4.643680 5.194398 12 C 5.554254 5.823112 5.060641 3.097619 3.781680 13 C 4.244603 5.891235 3.024901 2.362399 3.213319 14 C 3.352005 4.927398 2.866195 1.418709 1.973931 15 C 4.573380 3.634411 2.375209 2.479609 2.533316 16 C 5.078701 2.358056 3.645455 2.809318 2.465002 17 C 6.361186 1.370781 4.091581 4.194263 3.796733 18 C 7.114576 2.384475 3.634298 5.089496 4.826157 19 C 6.795398 3.657876 2.376787 4.940546 4.888723 20 C 5.602366 4.063050 1.401477 3.791851 3.901544 21 C 2.819628 5.840980 2.893408 2.403331 2.758943 22 C 1.786831 6.696265 4.196550 2.871186 3.080185 23 C 1.677153 8.444369 6.617540 4.430521 4.465580 24 C 2.575162 8.596118 6.079886 4.911461 4.990834 25 C 4.002931 9.837349 7.097200 6.375831 6.433200 26 C 4.672894 10.922047 8.444547 7.306218 7.338076 27 C 6.054531 12.110601 9.471571 8.652711 8.677189 28 C 6.772577 12.322313 9.344575 9.160204 9.195617 29 C 6.336818 11.377782 8.150698 8.444280 8.498582 30 C 5.033762 10.109385 6.939385 7.061228 7.129118 31 C 8.195500 13.639186 10.594994 10.586053 10.614625 32 H 8.319218 6.003047 5.529444 5.656279 6.143806 33 H 4.994980 6.218103 5.654377 2.820521 3.506063 34 H 4.786611 2.552743 4.550810 2.474578 1.939724 35 H 8.117243 2.588383 4.548041 6.130224 5.805674 36 H 3.766273 6.127565 2.224552 3.383505 3.713422 37 H 2.407536 9.216501 7.684456 5.203112 5.189305 38 H 4.372634 10.956147 8.816353 7.136955 7.158041 39 H 6.728500 12.967372 10.489070 9.423188 9.434909 40 H 7.175734 11.733885 8.296080 9.083925 9.143886 41 H 5.008209 9.438298 6.018095 6.654848 6.742170 42 H 4.911707 6.299469 2.377608 3.316300 4.088527 43 H 3.853644 6.774447 3.912446 2.528791 3.479849 6 7 8 9 10 6 N 0.000000 7 N 2.260487 0.000000 8 N 2.193067 1.362522 0.000000 9 N 8.026470 6.952335 6.022559 0.000000 10 N 15.555368 14.385150 13.514579 7.616574 0.000000 11 C 1.363592 1.320532 2.095983 8.040364 15.546771 12 C 1.322835 2.213168 1.349817 6.797258 14.290786 13 C 3.608237 2.452766 1.450271 4.641961 12.079639 14 C 4.400075 3.417305 2.507500 3.796086 11.405587 15 C 4.603257 3.364018 3.009205 4.692328 12.140426 16 C 4.648356 3.934080 3.649011 5.622707 12.993860 17 C 5.395408 4.573449 4.647460 6.655786 13.787713 18 C 6.067253 4.788488 5.129171 6.921665 13.804880 19 C 6.032732 4.330675 4.703844 6.223839 13.037062 20 C 5.315954 3.579734 3.660240 5.107618 12.222904 21 C 5.816471 4.638938 3.787895 2.380489 9.950133 22 C 6.758647 5.851502 4.839306 1.349216 8.919371 23 C 8.442300 7.959319 6.776658 2.304743 7.771266 24 C 8.868943 8.023402 6.977947 1.330304 6.856748 25 C 10.290465 9.338916 8.344819 2.443121 5.383201 26 C 11.247135 10.474261 9.398088 3.715589 4.827267 27 C 12.570687 11.706231 10.672778 4.865113 3.503346 28 C 13.014090 11.924322 11.005576 5.077350 2.585933 29 C 12.204088 10.946350 10.127508 4.240874 3.504344 30 C 10.839260 9.622882 8.778284 2.856245 4.826503 31 C 14.417228 13.279146 12.388947 6.476874 1.156125 32 H 2.155791 2.100536 3.137107 8.996290 16.476690 33 H 2.149709 3.239950 2.136617 6.585560 13.967618 34 H 4.484430 4.298257 3.785874 5.824942 13.206457 35 H 6.886229 5.668329 6.125204 7.867026 14.519992 36 H 6.328165 4.803511 4.204587 2.551188 9.751930 37 H 9.150783 8.850849 7.617131 3.337302 7.692713 38 H 11.065045 10.507106 9.347042 4.066274 5.622850 39 H 13.340522 12.588842 11.507140 5.821421 3.489189 40 H 12.725695 11.315704 10.600800 4.882374 3.488740 41 H 10.289576 8.916486 8.179095 2.512490 5.639131 42 H 4.211651 2.525313 2.058880 4.746598 11.954574 43 H 3.969794 3.249308 2.076536 4.490466 11.740943 11 12 13 14 15 11 C 0.000000 12 C 2.101098 0.000000 13 C 3.490319 2.530626 0.000000 14 C 4.369593 3.320224 1.563280 0.000000 15 C 4.276604 3.878273 2.590272 1.563242 0.000000 16 C 4.484953 4.128531 3.637397 2.569670 1.400628 17 C 5.019577 5.148569 4.778512 3.833577 2.393139 18 C 5.398244 5.880656 5.160195 4.371547 2.808326 19 C 5.220858 5.715120 4.500935 3.892920 2.461511 20 C 4.643737 4.761804 3.214906 2.602830 1.397633 21 C 5.723707 4.680351 2.491215 1.489325 2.455279 22 C 6.857065 5.525186 3.539015 2.576091 3.646411 23 C 8.816764 7.145209 5.584077 4.736767 5.875631 24 C 9.035520 7.590289 5.638266 4.805216 5.803694 25 C 10.403349 9.013312 6.962050 6.182964 7.092758 26 C 11.477484 9.943370 8.053818 7.304261 8.297467 27 C 12.751461 11.270148 9.297152 8.572365 9.504805 28 C 13.051857 11.743545 9.584952 8.872949 9.670868 29 C 12.124519 10.974588 8.693884 7.981630 8.664911 30 C 10.781348 9.610154 7.353871 6.606089 7.326862 31 C 14.427419 13.150052 10.959089 10.270119 11.029985 32 H 1.079495 3.142748 4.477137 5.323072 5.026223 33 H 3.158080 1.078031 2.861927 3.443824 4.281421 34 H 4.636903 3.924260 3.886596 2.808885 2.185976 35 H 6.169107 6.826032 6.228681 5.456308 3.893285 36 H 6.011899 5.291712 2.898281 2.200762 2.695097 37 H 9.634598 7.854601 6.494034 5.683045 6.838106 38 H 11.422094 9.751424 8.075673 7.337740 8.425487 39 H 13.594045 12.028476 10.158489 9.448590 10.429521 40 H 12.539325 11.536649 9.166027 8.484596 9.042897 41 H 10.118232 9.111761 6.758233 6.017413 6.604130 42 H 3.766794 3.335332 1.085649 2.193537 2.868308 43 H 4.117233 2.753087 1.090172 2.161946 3.511941 16 17 18 19 20 16 C 0.000000 17 C 1.384964 0.000000 18 C 2.438242 1.390812 0.000000 19 C 2.833381 2.408562 1.396484 0.000000 20 C 2.384470 2.692328 2.350683 1.368799 0.000000 21 C 3.569195 4.692890 5.011878 4.322148 3.039737 22 C 4.522924 5.685965 6.125155 5.543142 4.332718 23 C 6.470385 7.659978 8.277923 7.855982 6.703019 24 C 6.591560 7.671176 8.059380 7.463430 6.356101 25 C 7.910236 8.903350 9.176975 8.516936 7.487643 26 C 9.032004 10.068113 10.436104 9.841972 8.795633 27 C 10.268237 11.243436 11.524791 10.884514 9.894663 28 C 10.515028 11.385856 11.500494 10.767525 9.865935 29 C 9.574806 10.375557 10.375600 9.574967 8.724123 30 C 8.240942 9.095365 9.159218 8.379670 7.462627 31 C 11.880261 12.705332 12.761736 12.006995 11.156927 32 H 5.137374 5.424371 5.660050 5.547303 5.202016 33 H 4.467661 5.626866 6.503933 6.389224 5.349684 34 H 1.081346 2.126008 3.397946 3.913018 3.391784 35 H 3.398507 2.131853 1.087785 2.180709 3.360019 36 H 3.965727 4.868735 4.880626 3.949811 2.739945 37 H 7.329890 8.526935 9.222332 8.870591 7.730257 38 H 9.069752 10.177216 10.679526 10.172799 9.078296 39 H 11.145305 12.148557 12.490581 11.890849 10.884916 40 H 9.993592 10.694703 10.557383 9.693369 8.939124 41 H 7.582607 8.361957 8.311041 7.461663 6.594351 42 H 4.111906 5.066601 5.155544 4.244925 2.995977 43 H 4.490055 5.725253 6.192926 5.543414 4.222250 21 22 23 24 25 21 C 0.000000 22 C 1.373770 0.000000 23 C 3.784498 2.426291 0.000000 24 C 3.524970 2.230691 1.419029 0.000000 25 C 4.814337 3.620623 2.565802 1.473709 0.000000 26 C 6.021806 4.735414 3.021018 2.508454 1.402957 27 C 7.229400 5.999829 4.407030 3.780040 2.424023 28 C 7.439614 6.356383 5.225877 4.270846 2.797269 29 C 6.506593 5.581919 4.984096 3.763520 2.423585 30 C 5.137717 4.197878 3.812709 2.485722 1.404059 31 C 8.822473 7.771703 6.629293 5.700637 4.227077 32 H 6.654315 7.840908 9.858809 10.034241 11.384661 33 H 4.695381 5.292462 6.594919 7.213223 8.651846 34 H 3.898827 4.627695 6.277268 6.628508 8.007100 35 H 6.055394 7.132784 9.238667 8.991394 10.053578 36 H 1.083513 2.079090 4.450166 3.858127 4.930226 37 H 4.830513 3.488355 1.079705 2.246918 2.943672 38 H 6.193177 4.841059 2.711269 2.746763 2.168266 39 H 8.155053 6.880133 5.053412 4.652148 3.404663 40 H 6.996174 6.227803 5.928878 4.629792 3.405145 41 H 4.530118 3.827664 4.097163 2.682936 2.153038 42 H 2.699738 3.866464 6.057282 5.866083 7.065220 43 H 2.745078 3.425262 5.131770 5.308499 6.623397 26 27 28 29 30 26 C 0.000000 27 C 1.387351 0.000000 28 C 2.412330 1.401924 0.000000 29 C 2.794128 2.431106 1.403782 0.000000 30 C 2.420726 2.794167 2.412377 1.385531 0.000000 31 C 3.719060 2.451570 1.429809 2.453512 3.718970 32 H 12.490629 13.749725 14.003444 13.032733 11.701777 33 H 9.465468 10.817671 11.406017 10.748337 9.388108 34 H 9.013090 10.301623 10.686451 9.859729 8.509035 35 H 11.313241 12.360535 12.283613 11.138058 9.971383 36 H 6.249579 7.332916 7.339060 6.258020 4.952633 37 H 2.878501 4.209631 5.260973 5.304658 4.321229 38 H 1.082021 2.126924 3.383986 3.875984 3.410259 39 H 2.145751 1.082160 2.158394 3.412005 3.876320 40 H 3.876519 3.411419 2.159450 1.082400 2.145116 41 H 3.399840 3.875743 3.394059 2.140828 1.081591 42 H 8.242174 9.400405 9.539629 8.548388 7.261245 43 H 7.599119 8.855280 9.244811 8.467577 7.146924 31 32 33 34 35 31 C 0.000000 32 H 15.366428 0.000000 33 H 12.821071 4.170826 0.000000 34 H 12.076599 5.357731 4.048855 0.000000 35 H 13.505220 6.284753 7.475942 4.254729 0.000000 36 H 8.661036 6.850956 5.471915 4.530101 5.874105 37 H 6.590843 10.691544 7.197971 7.028366 10.168391 38 H 4.576570 12.463798 9.170392 8.924032 11.584556 39 H 2.675497 14.611169 11.508941 11.110283 13.330184 40 H 2.676656 13.399172 11.395654 10.377109 11.261913 41 H 4.591602 10.992666 9.002070 7.965396 9.104819 42 H 10.865206 4.612258 3.830380 4.589960 6.187907 43 H 10.619563 5.145738 2.741665 4.560673 7.270436 36 37 38 39 40 36 H 0.000000 37 H 5.527213 0.000000 38 H 6.592562 2.208268 0.000000 39 H 8.325386 4.645195 2.445801 0.000000 40 H 6.592626 6.328106 4.958339 4.306045 0.000000 41 H 4.166556 4.814454 4.306261 4.957899 2.469537 42 H 2.682682 7.029082 8.393084 10.314514 8.907772 43 H 3.296025 5.960442 7.537180 9.655427 9.021036 41 42 43 41 H 0.000000 42 H 6.562038 0.000000 43 H 6.679460 1.775881 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3070012 0.0579968 0.0547457 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.4801904134 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.20D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.36D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-49845.chk" B after Tr= 0.002311 -0.001668 0.000921 Rot= 1.000000 0.000030 -0.000012 -0.000103 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3040 2944. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2535 1787. Error on total polarization charges = 0.02607 SCF Done: E(RB3LYP) = -1755.13511590 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0034 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 0.000015939 0.000010142 -0.000063892 2 9 0.000005226 0.000027340 -0.000000625 3 9 -0.000036653 -0.000044952 -0.000029434 4 8 0.000007776 0.000085195 -0.000012102 5 1 0.000005675 0.000001272 -0.000005192 6 7 0.000002091 0.000009830 -0.000003289 7 7 -0.000001658 0.000020455 0.000012791 8 7 0.000004177 0.000004594 -0.000027272 9 7 -0.000022131 0.000040567 0.000036349 10 7 0.000069282 -0.000020558 -0.000021618 11 6 -0.000020041 -0.000028329 0.000019384 12 6 0.000006187 0.000007711 0.000022291 13 6 0.000006782 0.000005631 -0.000012960 14 6 -0.000009633 -0.000082443 0.000043000 15 6 -0.000019455 0.000064934 -0.000005855 16 6 -0.000014264 -0.000043168 0.000001665 17 6 0.000017599 0.000042942 0.000043075 18 6 -0.000006351 -0.000053918 -0.000021591 19 6 -0.000044210 0.000025472 -0.000059765 20 6 0.000096068 -0.000028623 0.000123298 21 6 0.000006662 0.000035097 -0.000058752 22 6 -0.000013999 -0.000065236 0.000023995 23 6 0.000005669 -0.000014139 0.000040798 24 6 -0.000011883 0.000020327 -0.000014643 25 6 0.000017861 0.000000153 -0.000022701 26 6 -0.000020881 0.000020775 0.000010921 27 6 0.000013549 0.000010098 -0.000040669 28 6 0.000052774 -0.000004347 0.000003142 29 6 0.000011298 -0.000032026 0.000008858 30 6 0.000000507 -0.000002326 0.000004867 31 6 -0.000124878 0.000027280 0.000028167 32 1 0.000002363 0.000004909 -0.000005868 33 1 -0.000003347 -0.000019774 -0.000011449 34 1 -0.000007549 -0.000014586 -0.000021647 35 1 -0.000003639 0.000029084 -0.000001120 36 1 0.000012795 0.000009205 0.000013162 37 1 -0.000001125 -0.000009905 0.000003012 38 1 0.000001524 -0.000023847 -0.000008471 39 1 0.000000638 -0.000010957 0.000012898 40 1 0.000003010 0.000009725 0.000009307 41 1 0.000004093 -0.000000112 -0.000004021 42 1 -0.000012772 0.000005386 0.000004612 43 1 0.000004922 -0.000018878 -0.000012658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124878 RMS 0.000031293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101494 RMS 0.000017959 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -2.78D-07 DEPred=-5.82D-07 R= 4.77D-01 Trust test= 4.77D-01 RLast= 1.12D-02 DXMaxT set to 4.01D-01 ITU= 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00308 0.00770 0.01029 0.01081 Eigenvalues --- 0.01201 0.01443 0.01514 0.01606 0.01716 Eigenvalues --- 0.01758 0.01771 0.01958 0.02031 0.02048 Eigenvalues --- 0.02051 0.02108 0.02120 0.02121 0.02132 Eigenvalues --- 0.02155 0.02157 0.02186 0.02189 0.02192 Eigenvalues --- 0.02243 0.02280 0.02290 0.02335 0.02401 Eigenvalues --- 0.02440 0.02477 0.02498 0.03241 0.04130 Eigenvalues --- 0.04328 0.04930 0.05468 0.06905 0.07402 Eigenvalues --- 0.07718 0.08668 0.09435 0.12122 0.12957 Eigenvalues --- 0.15748 0.15888 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16008 0.16015 0.16042 0.16166 Eigenvalues --- 0.16254 0.17606 0.19728 0.21416 0.22041 Eigenvalues --- 0.22157 0.22982 0.23194 0.23498 0.23622 Eigenvalues --- 0.23890 0.23995 0.24475 0.24912 0.24970 Eigenvalues --- 0.25009 0.25104 0.25309 0.25766 0.26031 Eigenvalues --- 0.26436 0.27017 0.27411 0.32151 0.32699 Eigenvalues --- 0.33967 0.34590 0.34845 0.35149 0.35236 Eigenvalues --- 0.35307 0.35526 0.35543 0.35604 0.35695 Eigenvalues --- 0.35865 0.36052 0.36095 0.36345 0.36659 Eigenvalues --- 0.38593 0.40996 0.41393 0.41678 0.42143 Eigenvalues --- 0.42341 0.43737 0.44171 0.44932 0.45348 Eigenvalues --- 0.45382 0.46040 0.46434 0.46751 0.47964 Eigenvalues --- 0.48071 0.48743 0.49454 0.50953 0.52025 Eigenvalues --- 0.52767 0.53410 0.54226 0.54423 0.55666 Eigenvalues --- 0.59539 0.63997 1.31046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.83497634D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79925 0.45186 -0.02228 -0.11566 -0.07698 RFO-DIIS coefs: -0.02998 0.00566 -0.01186 Iteration 1 RMS(Cart)= 0.00107880 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37662 -0.00002 0.00012 -0.00016 -0.00004 3.37658 R2 3.16936 0.00004 -0.00005 0.00009 0.00004 3.16940 R3 2.59040 -0.00001 -0.00004 0.00000 -0.00004 2.59036 R4 2.64841 -0.00007 0.00014 -0.00023 -0.00009 2.64832 R5 1.82483 -0.00001 -0.00001 -0.00000 -0.00001 1.82482 R6 2.68097 -0.00008 0.00020 -0.00027 -0.00007 2.68090 R7 2.57682 -0.00001 0.00002 -0.00001 0.00000 2.57682 R8 2.49980 -0.00001 -0.00006 0.00007 0.00001 2.49980 R9 2.57479 -0.00001 -0.00003 0.00003 0.00000 2.57480 R10 2.49544 0.00000 -0.00001 -0.00000 -0.00001 2.49544 R11 2.55078 0.00000 0.00004 -0.00005 -0.00001 2.55078 R12 2.74061 -0.00001 -0.00004 0.00003 -0.00002 2.74060 R13 2.54965 0.00002 -0.00001 0.00000 -0.00001 2.54964 R14 2.51391 -0.00003 0.00003 -0.00004 -0.00001 2.51390 R15 2.18476 -0.00004 0.00001 -0.00003 -0.00001 2.18475 R16 2.03995 0.00001 -0.00002 0.00004 0.00001 2.03996 R17 2.03718 0.00001 -0.00002 0.00004 0.00002 2.03720 R18 2.95417 -0.00000 0.00002 -0.00000 0.00002 2.95419 R19 2.05158 0.00000 0.00001 -0.00001 0.00001 2.05159 R20 2.06013 0.00001 -0.00000 0.00001 0.00001 2.06014 R21 2.95410 -0.00002 -0.00009 0.00001 -0.00008 2.95402 R22 2.81442 -0.00003 0.00011 -0.00018 -0.00007 2.81435 R23 2.64680 0.00003 -0.00004 0.00005 0.00001 2.64682 R24 2.64114 -0.00006 0.00005 -0.00007 -0.00003 2.64112 R25 2.61720 0.00001 0.00002 -0.00000 0.00002 2.61722 R26 2.04345 0.00002 -0.00002 0.00006 0.00004 2.04349 R27 2.62825 -0.00003 0.00003 -0.00006 -0.00003 2.62822 R28 2.63897 -0.00001 -0.00001 -0.00000 -0.00001 2.63896 R29 2.05562 0.00002 -0.00003 0.00006 0.00003 2.05565 R30 2.58666 0.00007 -0.00014 0.00019 0.00006 2.58671 R31 2.59605 0.00001 -0.00002 0.00003 0.00001 2.59605 R32 2.04754 0.00001 -0.00001 0.00003 0.00002 2.04756 R33 2.68158 0.00003 -0.00002 0.00004 0.00002 2.68160 R34 2.04035 0.00001 -0.00001 0.00003 0.00002 2.04036 R35 2.78491 -0.00002 0.00006 -0.00010 -0.00005 2.78486 R36 2.65121 -0.00001 0.00002 -0.00003 -0.00001 2.65119 R37 2.65329 -0.00000 0.00001 -0.00002 -0.00001 2.65328 R38 2.62171 -0.00001 0.00001 -0.00002 -0.00001 2.62171 R39 2.04472 0.00002 -0.00003 0.00006 0.00003 2.04475 R40 2.64925 0.00000 -0.00001 0.00000 -0.00000 2.64925 R41 2.04499 0.00002 -0.00002 0.00004 0.00002 2.04500 R42 2.65276 -0.00002 0.00002 -0.00004 -0.00002 2.65275 R43 2.70195 0.00002 -0.00003 0.00006 0.00003 2.70197 R44 2.61827 0.00000 -0.00001 0.00002 0.00001 2.61828 R45 2.04544 0.00001 -0.00002 0.00003 0.00001 2.04545 R46 2.04391 0.00001 -0.00001 0.00001 0.00001 2.04392 A1 1.55099 -0.00002 0.00007 -0.00013 -0.00006 1.55092 A2 1.92532 0.00000 -0.00002 0.00001 -0.00001 1.92532 A3 1.79593 -0.00000 -0.00012 0.00015 0.00002 1.79595 A4 1.79295 -0.00002 -0.00009 0.00007 -0.00002 1.79294 A5 1.90877 0.00002 0.00000 0.00003 0.00004 1.90881 A6 2.11802 -0.00001 -0.00003 0.00003 0.00000 2.11802 A7 2.25637 -0.00001 0.00002 -0.00006 -0.00004 2.25633 A8 1.96716 -0.00003 0.00015 -0.00023 -0.00008 1.96708 A9 2.00242 0.00001 0.00013 -0.00014 -0.00001 2.00242 A10 2.15461 -0.00001 -0.00007 0.00007 -0.00000 2.15460 A11 2.12613 -0.00001 -0.00006 0.00007 0.00001 2.12614 A12 1.92470 -0.00001 0.00007 -0.00011 -0.00004 1.92466 A13 2.21339 -0.00001 -0.00001 -0.00001 -0.00002 2.21337 A14 2.14508 0.00002 -0.00006 0.00013 0.00006 2.14515 A15 1.96474 0.00001 0.00000 -0.00001 -0.00001 1.96473 A16 1.87961 0.00001 -0.00001 0.00005 0.00004 1.87965 A17 1.89932 -0.00001 0.00007 -0.00014 -0.00006 1.89926 A18 1.92872 -0.00002 0.00004 -0.00011 -0.00007 1.92864 A19 1.88138 0.00001 -0.00003 0.00010 0.00007 1.88145 A20 1.90956 0.00001 -0.00006 0.00010 0.00004 1.90960 A21 1.82707 -0.00001 0.00005 -0.00004 0.00001 1.82708 A22 1.96217 0.00000 0.00024 -0.00027 -0.00003 1.96214 A23 1.94513 0.00003 -0.00025 0.00037 0.00012 1.94525 A24 1.95279 0.00001 -0.00004 0.00003 -0.00001 1.95277 A25 1.90883 0.00001 -0.00015 0.00014 -0.00001 1.90881 A26 1.86867 -0.00003 0.00014 -0.00020 -0.00006 1.86860 A27 2.09656 0.00004 0.00020 -0.00014 0.00006 2.09662 A28 2.14613 -0.00007 -0.00009 -0.00002 -0.00012 2.14602 A29 2.04007 0.00003 -0.00012 0.00017 0.00006 2.04012 A30 2.06705 -0.00004 0.00010 -0.00015 -0.00005 2.06700 A31 2.14583 0.00004 0.00002 0.00008 0.00010 2.14593 A32 2.06946 0.00000 -0.00013 0.00007 -0.00006 2.06940 A33 2.05374 0.00000 -0.00003 0.00005 0.00001 2.05375 A34 2.08408 -0.00004 0.00010 -0.00015 -0.00005 2.08403 A35 2.14501 0.00003 -0.00008 0.00012 0.00004 2.14504 A36 2.08680 -0.00001 -0.00001 -0.00001 -0.00002 2.08678 A37 2.06197 0.00002 -0.00005 0.00009 0.00005 2.06202 A38 2.13399 -0.00002 0.00006 -0.00008 -0.00003 2.13397 A39 2.03217 -0.00000 0.00001 0.00002 0.00004 2.03221 A40 2.02651 -0.00001 -0.00010 0.00008 -0.00001 2.02650 A41 2.06249 0.00003 0.00001 0.00006 0.00007 2.06256 A42 2.19366 -0.00002 0.00007 -0.00013 -0.00006 2.19360 A43 2.23764 -0.00000 0.00005 -0.00005 -0.00000 2.23763 A44 2.03719 0.00001 -0.00009 0.00014 0.00004 2.03724 A45 2.00833 -0.00001 0.00004 -0.00009 -0.00004 2.00829 A46 1.95922 0.00004 -0.00016 0.00027 0.00011 1.95933 A47 2.19525 -0.00001 0.00008 -0.00012 -0.00004 2.19521 A48 2.12761 -0.00002 0.00009 -0.00015 -0.00007 2.12754 A49 1.95974 -0.00001 0.00001 0.00000 0.00001 1.95975 A50 2.09656 0.00000 0.00003 -0.00006 -0.00003 2.09653 A51 2.22687 0.00001 -0.00004 0.00006 0.00002 2.22688 A52 1.98761 0.00002 -0.00006 0.00009 0.00002 1.98763 A53 2.11419 -0.00002 0.00006 -0.00013 -0.00006 2.11413 A54 2.18134 0.00000 0.00000 0.00004 0.00004 2.18139 A55 2.11821 -0.00000 0.00004 -0.00006 -0.00002 2.11819 A56 2.08506 0.00001 -0.00002 0.00005 0.00002 2.08508 A57 2.07992 -0.00000 -0.00002 0.00002 0.00000 2.07992 A58 2.10524 -0.00000 0.00002 -0.00002 -0.00001 2.10524 A59 2.11132 -0.00000 0.00002 -0.00003 -0.00001 2.11131 A60 2.06660 0.00000 -0.00004 0.00005 0.00001 2.06661 A61 2.08972 0.00001 -0.00002 0.00003 0.00002 2.08974 A62 2.09713 -0.00000 0.00001 -0.00001 -0.00000 2.09712 A63 2.09634 -0.00001 0.00001 -0.00003 -0.00002 2.09632 A64 2.09624 -0.00001 0.00001 -0.00003 -0.00002 2.09622 A65 2.09323 0.00001 -0.00001 0.00004 0.00002 2.09326 A66 2.09371 -0.00000 0.00000 -0.00001 -0.00001 2.09371 A67 2.08974 0.00001 -0.00000 0.00001 0.00001 2.08975 A68 2.09499 -0.00001 0.00001 -0.00003 -0.00002 2.09497 A69 2.09846 0.00000 -0.00001 0.00002 0.00001 2.09847 A70 2.10551 -0.00000 0.00001 -0.00002 -0.00000 2.10550 A71 2.08519 -0.00000 -0.00001 0.00000 -0.00000 2.08519 A72 2.09248 0.00000 -0.00001 0.00001 0.00001 2.09249 A73 3.14266 -0.00002 0.00007 -0.00027 -0.00020 3.14246 A74 3.13999 0.00010 0.00081 0.00091 0.00172 3.14170 D1 -0.00823 -0.00000 -0.00033 0.00033 -0.00000 -0.00823 D2 3.08339 -0.00000 -0.00015 0.00021 0.00006 3.08345 D3 0.00296 0.00000 0.00026 -0.00022 0.00004 0.00301 D4 3.13868 0.00000 0.00007 -0.00006 0.00001 3.13869 D5 -2.81611 0.00001 0.00115 -0.00031 0.00084 -2.81527 D6 -0.69259 0.00001 0.00127 -0.00045 0.00081 -0.69178 D7 1.40554 -0.00001 0.00143 -0.00064 0.00079 1.40633 D8 0.00193 0.00000 -0.00003 0.00004 0.00001 0.00194 D9 3.13595 -0.00000 0.00006 -0.00009 -0.00003 3.13592 D10 -0.00218 -0.00000 0.00003 -0.00007 -0.00005 -0.00223 D11 -3.14040 -0.00000 0.00006 -0.00010 -0.00004 -3.14044 D12 -0.00056 0.00000 0.00001 -0.00006 -0.00005 -0.00061 D13 -3.13464 0.00000 0.00005 0.00001 0.00006 -3.13458 D14 -0.00087 -0.00001 0.00001 0.00001 0.00002 -0.00084 D15 -3.13502 0.00000 -0.00007 0.00014 0.00007 -3.13495 D16 0.00183 -0.00000 -0.00002 0.00009 0.00006 0.00189 D17 3.14020 0.00000 -0.00006 0.00011 0.00006 3.14026 D18 3.13513 -0.00000 -0.00007 0.00002 -0.00006 3.13507 D19 -0.00968 0.00000 -0.00011 0.00004 -0.00006 -0.00975 D20 1.75850 -0.00001 -0.00049 -0.00011 -0.00060 1.75790 D21 -0.37187 0.00000 -0.00053 -0.00000 -0.00053 -0.37240 D22 -2.44023 -0.00000 -0.00048 -0.00008 -0.00056 -2.44079 D23 -1.37393 -0.00001 -0.00043 -0.00003 -0.00046 -1.37439 D24 2.77888 0.00000 -0.00047 0.00008 -0.00040 2.77848 D25 0.71052 -0.00000 -0.00043 0.00000 -0.00043 0.71009 D26 0.01150 -0.00000 0.00032 -0.00035 -0.00004 0.01147 D27 -3.08233 -0.00000 0.00014 -0.00024 -0.00010 -3.08243 D28 -0.00939 0.00000 -0.00012 0.00019 0.00007 -0.00932 D29 -3.14152 0.00000 -0.00016 0.00009 -0.00006 -3.14159 D30 1.14427 -0.00001 0.00066 -0.00007 0.00059 1.14486 D31 -0.98540 -0.00001 0.00036 0.00027 0.00062 -0.98478 D32 -3.05283 0.00002 0.00031 0.00041 0.00072 -3.05211 D33 -3.03655 -0.00001 0.00067 -0.00009 0.00058 -3.03597 D34 1.11696 -0.00001 0.00037 0.00025 0.00062 1.11758 D35 -0.95047 0.00002 0.00032 0.00040 0.00072 -0.94976 D36 -0.95057 -0.00000 0.00059 0.00003 0.00062 -0.94995 D37 -3.08025 -0.00000 0.00029 0.00037 0.00066 -3.07958 D38 1.13551 0.00003 0.00024 0.00052 0.00076 1.13627 D39 -0.02514 0.00000 -0.00013 -0.00002 -0.00015 -0.02529 D40 -3.13433 0.00000 0.00007 -0.00026 -0.00019 -3.13451 D41 2.02511 -0.00000 0.00006 -0.00023 -0.00017 2.02494 D42 -1.08408 -0.00000 0.00027 -0.00047 -0.00020 -1.08428 D43 -2.16693 -0.00001 -0.00006 -0.00017 -0.00024 -2.16717 D44 1.00706 -0.00001 0.00014 -0.00041 -0.00027 1.00680 D45 0.11505 -0.00000 -0.00006 -0.00021 -0.00027 0.11479 D46 -3.03496 -0.00000 -0.00009 -0.00022 -0.00031 -3.03526 D47 -1.89666 -0.00001 0.00012 -0.00046 -0.00034 -1.89700 D48 1.23652 -0.00001 0.00009 -0.00047 -0.00038 1.23613 D49 2.26741 -0.00000 0.00017 -0.00045 -0.00028 2.26713 D50 -0.88260 -0.00000 0.00014 -0.00046 -0.00032 -0.88291 D51 -3.12554 0.00000 -0.00001 0.00000 -0.00000 -3.12554 D52 -0.02896 -0.00000 0.00003 -0.00014 -0.00011 -0.02907 D53 -0.01443 0.00000 -0.00020 0.00022 0.00003 -0.01440 D54 3.08216 -0.00001 -0.00016 0.00008 -0.00008 3.08208 D55 0.04888 -0.00000 0.00031 -0.00025 0.00006 0.04894 D56 -3.12841 -0.00001 0.00000 0.00000 0.00000 -3.12840 D57 -3.06129 -0.00000 0.00050 -0.00048 0.00002 -3.06126 D58 0.04461 -0.00001 0.00020 -0.00022 -0.00003 0.04458 D59 3.13667 -0.00000 0.00030 -0.00051 -0.00021 3.13646 D60 -0.03414 0.00000 0.00004 -0.00002 0.00001 -0.03412 D61 0.03809 0.00000 0.00026 -0.00037 -0.00012 0.03797 D62 -3.13272 0.00001 -0.00000 0.00011 0.00011 -3.13261 D63 -3.11524 0.00000 -0.00012 0.00029 0.00018 -3.11506 D64 0.05668 0.00001 -0.00023 0.00047 0.00024 0.05693 D65 0.05606 -0.00000 0.00015 -0.00021 -0.00006 0.05600 D66 -3.05521 -0.00000 0.00004 -0.00003 0.00001 -3.05520 D67 -0.02647 0.00000 -0.00016 0.00022 0.00005 -0.02641 D68 3.08350 0.00000 -0.00005 0.00003 -0.00001 3.08348 D69 3.08154 -0.00000 -0.00033 0.00026 -0.00007 3.08147 D70 -0.02369 0.00000 -0.00001 0.00000 -0.00001 -0.02370 D71 0.05404 0.00001 -0.00045 0.00044 -0.00000 0.05404 D72 3.14114 0.00001 -0.00025 0.00032 0.00007 3.14121 D73 -3.07926 0.00001 -0.00042 0.00045 0.00004 -3.07922 D74 0.00785 0.00001 -0.00022 0.00033 0.00011 0.00796 D75 0.00291 -0.00000 -0.00015 0.00007 -0.00007 0.00284 D76 3.13462 -0.00000 -0.00011 0.00017 0.00007 3.13469 D77 -3.13227 -0.00000 0.00007 -0.00011 -0.00004 -3.13231 D78 -0.00056 0.00000 0.00011 -0.00001 0.00010 -0.00046 D79 -3.03173 -0.00001 -0.00051 -0.00053 -0.00104 -3.03277 D80 0.10792 -0.00001 -0.00057 -0.00041 -0.00098 0.10694 D81 0.12042 -0.00001 -0.00056 -0.00064 -0.00119 0.11923 D82 -3.02312 -0.00001 -0.00061 -0.00052 -0.00113 -3.02425 D83 3.14065 0.00000 -0.00004 0.00011 0.00006 3.14071 D84 0.00663 0.00000 -0.00005 0.00005 -0.00000 0.00663 D85 0.00100 -0.00000 0.00001 -0.00001 0.00000 0.00100 D86 -3.13302 -0.00000 0.00000 -0.00007 -0.00006 -3.13308 D87 3.14110 -0.00000 0.00003 -0.00008 -0.00004 3.14106 D88 0.00235 -0.00000 0.00003 -0.00010 -0.00007 0.00228 D89 -0.00239 0.00000 -0.00002 0.00004 0.00002 -0.00238 D90 -3.14114 -0.00000 -0.00003 0.00002 -0.00001 -3.14115 D91 0.00064 0.00000 0.00002 -0.00001 0.00001 0.00066 D92 -3.13912 -0.00000 -0.00001 -0.00002 -0.00003 -3.13915 D93 3.13486 0.00000 0.00003 0.00005 0.00008 3.13493 D94 -0.00490 -0.00000 -0.00000 0.00004 0.00004 -0.00487 D95 -0.00094 -0.00000 -0.00005 0.00000 -0.00004 -0.00098 D96 3.14089 -0.00001 -0.00006 -0.00005 -0.00011 3.14078 D97 3.13882 -0.00000 -0.00002 0.00001 -0.00000 3.13882 D98 -0.00253 -0.00000 -0.00002 -0.00005 -0.00007 -0.00260 D99 -0.00044 0.00000 0.00004 0.00002 0.00006 -0.00037 D100 3.14089 0.00000 0.00005 -0.00001 0.00003 3.14093 D101 3.14092 0.00001 0.00005 0.00008 0.00013 3.14105 D102 -0.00093 0.00000 0.00005 0.00004 0.00010 -0.00084 D103 0.00211 -0.00000 -0.00001 -0.00004 -0.00005 0.00206 D104 3.14085 -0.00000 -0.00000 -0.00002 -0.00002 3.14083 D105 -3.13922 0.00000 -0.00001 -0.00001 -0.00002 -3.13923 D106 -0.00048 0.00000 -0.00001 0.00002 0.00001 -0.00047 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005427 0.001800 NO RMS Displacement 0.001079 0.001200 YES Predicted change in Energy=-2.369866D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106923 5.353196 7.709478 2 9 0 -0.395875 7.463893 1.388024 3 9 0 2.902943 10.178812 4.790503 4 8 0 2.641863 5.928199 5.019052 5 1 0 1.709039 5.728423 4.869350 6 7 0 5.328623 6.024910 1.719650 7 7 0 4.966227 8.098620 2.543161 8 7 0 4.766125 7.159657 3.509999 9 7 0 1.844369 7.740614 8.744338 10 7 0 0.010770 9.108076 16.009281 11 6 0 5.299513 7.369374 1.493916 12 6 0 4.986890 5.931972 2.994202 13 6 0 4.367576 7.533002 4.853514 14 6 0 2.837732 7.330740 5.103597 15 6 0 1.969172 8.117510 4.069096 16 6 0 1.142701 7.425731 3.174577 17 6 0 0.402959 8.156948 2.260105 18 6 0 0.414998 9.547045 2.217710 19 6 0 1.251399 10.255546 3.082933 20 6 0 1.996858 9.510284 3.956185 21 6 0 2.485287 7.849522 6.454386 22 6 0 2.141751 7.134682 7.576097 23 6 0 1.708222 5.515779 9.330442 24 6 0 1.608267 6.874805 9.726338 25 6 0 1.265324 7.336587 11.083132 26 6 0 1.142104 6.435826 12.151645 27 6 0 0.819597 6.887573 13.423120 28 6 0 0.613934 8.256761 13.643156 29 6 0 0.735152 9.166598 12.581044 30 6 0 1.059183 8.705911 11.315152 31 6 0 0.280396 8.726943 14.951618 32 1 0 5.534840 7.817903 0.540623 33 1 0 4.890923 5.027578 3.573024 34 1 0 1.087476 6.346350 3.139336 35 1 0 -0.257293 10.045042 1.522486 36 1 0 2.505559 8.925096 6.583825 37 1 0 1.554161 4.638807 9.941153 38 1 0 1.302354 5.375497 12.007331 39 1 0 0.728696 6.186393 14.242372 40 1 0 0.575504 10.223412 12.752108 41 1 0 1.152537 9.404615 10.494820 42 1 0 4.643093 8.572474 5.002611 43 1 0 4.907125 6.909295 5.566509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.118976 0.000000 3 F 5.695668 5.461670 0.000000 4 O 2.802710 4.977004 4.264751 0.000000 5 H 2.892306 4.422912 4.608425 0.965651 0.000000 6 N 6.834368 5.911898 5.706923 4.256064 4.807276 7 N 6.511821 5.521717 3.692545 4.030314 4.651695 8 N 5.288693 5.589417 3.771795 2.882050 3.638961 9 N 2.615270 7.694844 4.764262 4.218839 4.368381 10 N 9.347711 14.719030 11.634952 11.739651 11.764532 11 C 7.272607 5.697156 4.950149 4.643993 5.194014 12 C 5.555449 5.822435 5.060156 3.098254 3.781788 13 C 4.244837 5.891083 3.024803 2.362389 3.213188 14 C 3.351922 4.927416 2.865971 1.418673 1.973890 15 C 4.573050 3.634393 2.375147 2.479518 2.532945 16 C 5.078430 2.358059 3.645425 2.809302 2.464518 17 C 6.360832 1.370761 4.091548 4.194258 3.796280 18 C 7.114106 2.384411 3.634318 5.089449 4.825724 19 C 6.794842 3.657807 2.376822 4.940433 4.888308 20 C 5.601848 4.063046 1.401429 3.791708 3.901177 21 C 2.819585 5.841047 2.892842 2.403369 2.759341 22 C 1.786811 6.696281 4.195912 2.871271 3.080793 23 C 1.677176 8.444192 6.616818 4.430560 4.466157 24 C 2.575204 8.595993 6.079071 4.911510 4.991460 25 C 4.002958 9.837221 7.096282 6.375852 6.433830 26 C 4.672880 10.921439 8.443749 7.306220 7.338504 27 C 6.054521 12.110039 9.470726 8.652711 8.677656 28 C 6.772610 12.322200 9.343624 9.160233 9.196272 29 C 6.336872 11.378142 8.149627 8.444318 8.499395 30 C 5.033820 10.109781 6.938295 7.061263 7.129945 31 C 8.195546 13.639051 10.594052 10.586093 10.615285 32 H 8.319728 6.001399 5.528314 5.656556 6.143335 33 H 4.996692 6.217724 5.654160 2.821415 3.506569 34 H 4.786630 2.552709 4.550829 2.474733 1.939362 35 H 8.116760 2.588361 4.548067 6.130210 5.805269 36 H 3.766229 6.127788 2.223897 3.383561 3.713837 37 H 2.407545 9.216278 7.683753 5.203144 5.189840 38 H 4.372570 10.955138 8.815686 7.136933 7.158262 39 H 6.728479 12.966531 10.488307 9.423190 9.435271 40 H 7.175818 11.734603 8.294944 9.083988 9.144818 41 H 5.008291 9.439159 6.016854 6.654893 6.743144 42 H 4.911521 6.299634 2.377695 3.316230 4.088405 43 H 3.854204 6.774151 3.912629 2.528570 3.479690 6 7 8 9 10 6 N 0.000000 7 N 2.260481 0.000000 8 N 2.193036 1.362524 0.000000 9 N 8.026824 6.951889 6.022663 0.000000 10 N 15.555675 14.384434 13.514502 7.616523 0.000000 11 C 1.363594 1.320528 2.095967 8.040178 15.546373 12 C 1.322839 2.213195 1.349812 6.797844 14.291314 13 C 3.608193 2.452761 1.450262 4.642003 12.079476 14 C 4.400094 3.417011 2.507493 3.796019 11.405462 15 C 4.602693 3.363209 3.008823 4.692069 12.140204 16 C 4.647694 3.933296 3.648631 5.622609 12.993890 17 C 5.394427 4.572410 4.646939 6.655545 13.787614 18 C 6.066071 4.787226 5.128542 6.921212 13.804475 19 C 6.031632 4.329391 4.703213 6.223183 13.036346 20 C 5.315128 3.578629 3.659695 5.106995 12.222251 21 C 5.816485 4.638405 3.787816 2.380444 9.950035 22 C 6.759121 5.851264 4.839537 1.349213 8.919302 23 C 8.443380 7.959451 6.777216 2.304766 7.771282 24 C 8.869635 8.023195 6.978257 1.330298 6.856738 25 C 10.291049 9.338549 8.345014 2.443049 5.383216 26 C 11.248213 10.474338 9.398696 3.715560 4.827234 27 C 12.571663 11.706181 10.673287 4.865063 3.503293 28 C 13.014586 11.923815 11.005689 5.077282 2.585941 29 C 12.204100 10.945395 10.127211 4.240767 3.504420 30 C 10.839259 9.621935 8.777969 2.856117 4.826567 31 C 14.417717 13.278615 12.389060 6.476819 1.156118 32 H 2.155796 2.100543 3.137102 8.995915 16.476021 33 H 2.149709 3.239999 2.136658 6.586694 13.968780 34 H 4.483990 4.297742 3.785673 5.825196 13.206889 35 H 6.884969 5.667053 6.124572 7.866544 14.519538 36 H 6.327794 4.802595 4.204205 2.551076 9.751752 37 H 9.152101 8.851147 7.617817 3.337333 7.692762 38 H 11.066569 10.507610 9.348025 4.066286 5.622805 39 H 13.341813 12.589076 11.507906 5.821401 3.489071 40 H 12.725356 11.314406 10.600210 4.882266 3.488850 41 H 10.289106 8.915085 8.178360 2.512314 5.639223 42 H 4.211635 2.525440 2.058902 4.746090 11.953747 43 H 3.969650 3.249403 2.076486 4.491120 11.741397 11 12 13 14 15 11 C 0.000000 12 C 2.101123 0.000000 13 C 3.490298 2.530590 0.000000 14 C 4.369400 3.320388 1.563289 0.000000 15 C 4.275796 3.877963 2.590232 1.563200 0.000000 16 C 4.484070 4.128152 3.637329 2.569684 1.400635 17 C 5.018322 5.147994 4.778417 3.833561 2.393121 18 C 5.396722 5.879957 5.160107 4.371498 2.808320 19 C 5.219405 5.714460 4.500862 3.892817 2.461486 20 C 4.642606 4.761305 3.214832 2.602698 1.397618 21 C 5.723345 4.680586 2.491182 1.489290 2.455158 22 C 6.857075 5.525856 3.539127 2.576060 3.646202 23 C 8.817275 7.146385 5.584285 4.736676 5.875275 24 C 9.035633 7.591158 5.638388 4.805122 5.803357 25 C 10.403309 9.014088 6.962090 6.182827 7.092386 26 C 11.477924 9.944596 8.054203 7.304177 8.296969 27 C 12.751772 11.271283 9.297466 8.572265 9.504316 28 C 13.051672 11.744258 9.584960 8.872816 9.670506 29 C 12.123853 10.974863 8.693553 7.981443 8.664678 30 C 10.780696 9.610402 7.353499 6.605888 7.326638 31 C 14.427206 13.150770 10.959117 10.269999 11.029626 32 H 1.079502 3.142776 4.477131 5.322824 5.025324 33 H 3.158109 1.078041 2.861939 3.444242 4.281401 34 H 4.636296 3.924055 3.886593 2.809047 2.186058 35 H 6.167503 6.825302 6.228603 5.456278 3.893295 36 H 6.011125 5.291615 2.898105 2.200769 2.695138 37 H 9.635325 7.855955 6.494286 5.682958 6.837738 38 H 11.422991 9.753048 8.076355 7.337704 8.424894 39 H 13.594666 12.029890 10.159009 9.448533 10.428975 40 H 12.538288 11.536615 9.165473 8.484394 9.042777 41 H 10.117109 9.111574 6.757496 6.017153 6.604049 42 H 3.766866 3.335289 1.085653 2.193497 2.868500 43 H 4.117239 2.752869 1.090177 2.162010 3.511922 16 17 18 19 20 16 C 0.000000 17 C 1.384975 0.000000 18 C 2.438262 1.390795 0.000000 19 C 2.833384 2.408528 1.396478 0.000000 20 C 2.384504 2.692345 2.350730 1.368829 0.000000 21 C 3.569214 4.692824 5.011697 4.321820 3.039359 22 C 4.522853 5.685790 6.124826 5.542657 4.332233 23 C 6.470117 7.659579 8.277349 7.855282 6.702389 24 C 6.591346 7.670808 8.058800 7.462680 6.355424 25 C 7.910009 8.902948 9.176323 8.516085 7.486887 26 C 9.031482 10.067331 10.435106 9.840922 8.794797 27 C 10.267748 11.242678 11.523789 10.883435 9.893807 28 C 10.514816 11.385444 11.499793 10.766607 9.865151 29 C 9.574881 10.375526 10.375256 9.574259 8.723429 30 C 8.241044 9.095377 9.158927 8.379007 7.461947 31 C 11.880044 12.704898 12.761000 12.006047 11.156138 32 H 5.136380 5.422893 5.658209 5.545566 5.200724 33 H 4.467557 5.626592 6.503565 6.388894 5.349493 34 H 1.081367 2.126000 3.397951 3.913038 3.391858 35 H 3.398555 2.131880 1.087801 2.180701 3.360067 36 H 3.965912 4.868833 4.880597 3.949590 2.739656 37 H 7.329584 8.526494 9.221718 8.869871 7.729626 38 H 9.068985 10.176139 10.678291 10.171644 9.077431 39 H 11.144660 12.147589 12.489391 11.889672 10.884031 40 H 9.993890 10.694960 10.557309 9.692822 8.938515 41 H 7.583010 8.362361 8.311126 7.461229 6.593769 42 H 4.112113 5.066827 5.155798 4.245171 2.996173 43 H 4.489870 5.725072 6.192849 5.543453 4.222314 21 22 23 24 25 21 C 0.000000 22 C 1.373772 0.000000 23 C 3.784427 2.426215 0.000000 24 C 3.524898 2.230622 1.419041 0.000000 25 C 4.814219 3.620523 2.565819 1.473684 0.000000 26 C 6.021747 4.735327 3.020954 2.508411 1.402951 27 C 7.229323 5.999735 4.406981 3.779995 2.424011 28 C 7.439504 6.356295 5.225892 4.270827 2.797275 29 C 6.506427 5.581818 4.984151 3.763508 2.423584 30 C 5.137531 4.197767 3.812777 2.485713 1.404056 31 C 8.822379 7.771631 6.629320 5.700633 4.227098 32 H 6.653824 7.840775 9.859194 10.034180 11.384417 33 H 4.696030 5.293621 6.596649 7.214662 8.653220 34 H 3.899098 4.627939 6.277338 6.628657 8.007253 35 H 6.055220 7.132448 9.238054 8.990767 10.052862 36 H 1.083525 2.079073 4.450067 3.858006 4.930041 37 H 4.830449 3.488286 1.079714 2.246945 2.943733 38 H 6.193167 4.840986 2.711114 2.746714 2.168269 39 H 8.155019 6.880057 5.053340 4.652109 3.404660 40 H 6.995993 6.227718 5.928968 4.629800 3.405156 41 H 4.529861 3.827543 4.097269 2.682945 2.153037 42 H 2.699340 3.866108 6.056977 5.865649 7.064664 43 H 2.745478 3.425863 5.132452 5.309221 6.624079 26 27 28 29 30 26 C 0.000000 27 C 1.387348 0.000000 28 C 2.412337 1.401923 0.000000 29 C 2.794120 2.431085 1.403774 0.000000 30 C 2.420719 2.794151 2.412381 1.385536 0.000000 31 C 3.719087 2.451597 1.429823 2.453512 3.718983 32 H 12.490881 13.749828 14.003010 13.031797 11.700878 33 H 9.467287 10.819411 11.407357 10.749248 9.388978 34 H 9.012919 10.301500 10.686635 9.860213 8.509542 35 H 11.312107 12.359384 12.282818 11.137698 9.971093 36 H 6.249487 7.332798 7.338874 6.257739 4.952323 37 H 2.878427 4.209587 5.261030 5.304780 4.321366 38 H 1.082037 2.126943 3.384010 3.875991 3.410263 39 H 2.145755 1.082170 2.158391 3.411990 3.876313 40 H 3.876519 3.411401 2.159436 1.082408 2.145133 41 H 3.399836 3.875730 3.394066 2.140839 1.081595 42 H 8.242019 9.400159 9.539016 8.547376 7.260193 43 H 7.600235 8.856336 9.245506 8.467849 7.147124 31 32 33 34 35 31 C 0.000000 32 H 15.365947 0.000000 33 H 12.822428 4.170852 0.000000 34 H 12.076781 5.357035 4.048883 0.000000 35 H 13.504373 6.282754 7.475545 4.254754 0.000000 36 H 8.660865 6.850016 5.472251 4.530497 5.874077 37 H 6.590910 10.692167 7.199874 7.028387 10.167728 38 H 4.576616 12.464537 9.172589 8.923568 11.583139 39 H 2.675519 14.611597 11.510949 11.109983 13.328797 40 H 2.676632 13.397830 11.396276 10.377818 11.261872 41 H 4.591614 10.991282 9.002513 7.966202 9.104974 42 H 10.864609 4.612367 3.830330 4.590189 6.188174 43 H 10.620299 5.145787 2.741369 4.560460 7.270367 36 37 38 39 40 36 H 0.000000 37 H 5.527123 0.000000 38 H 6.592554 2.207987 0.000000 39 H 8.325328 4.645093 2.445822 0.000000 40 H 6.592302 6.328274 4.958355 4.306029 0.000000 41 H 4.166112 4.814642 4.306266 4.957897 2.469563 42 H 2.682095 7.028829 8.393289 10.314508 8.906490 43 H 3.296347 5.961124 7.538640 9.656731 9.021038 41 42 43 41 H 0.000000 42 H 6.560549 0.000000 43 H 6.679207 1.775910 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3070637 0.0579960 0.0547494 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.5381901032 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.20D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.36D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-49845.chk" B after Tr= 0.001075 -0.000712 0.000491 Rot= 1.000000 0.000013 -0.000005 -0.000043 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2005. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3040 2944. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2005. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 948 578. Error on total polarization charges = 0.02607 SCF Done: E(RB3LYP) = -1755.13511610 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0034 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 0.000011033 0.000025366 -0.000041309 2 9 -0.000008784 0.000014378 -0.000001238 3 9 -0.000027906 -0.000022509 -0.000031259 4 8 0.000004727 0.000066835 -0.000003037 5 1 0.000002314 -0.000003125 0.000001762 6 7 0.000000528 0.000003170 -0.000011659 7 7 0.000006460 0.000012723 0.000019728 8 7 -0.000004946 0.000007951 -0.000015207 9 7 -0.000020277 0.000012941 0.000023267 10 7 0.000004263 -0.000014725 -0.000023605 11 6 -0.000015234 -0.000035262 0.000014567 12 6 0.000011221 0.000015531 0.000007538 13 6 0.000006483 0.000016880 -0.000016824 14 6 0.000012044 -0.000079545 0.000027883 15 6 -0.000026806 0.000069667 -0.000002788 16 6 -0.000019375 -0.000038667 -0.000006177 17 6 0.000034056 0.000031139 0.000031911 18 6 -0.000007929 -0.000036280 -0.000009914 19 6 -0.000027850 0.000034876 -0.000039758 20 6 0.000062446 -0.000031188 0.000081630 21 6 0.000002942 0.000025616 -0.000029966 22 6 -0.000008547 -0.000046376 -0.000008705 23 6 -0.000003406 -0.000017957 0.000039302 24 6 -0.000003061 0.000012112 -0.000010095 25 6 0.000008329 -0.000005431 -0.000012316 26 6 -0.000013611 0.000012733 0.000017113 27 6 0.000005420 -0.000000837 -0.000027016 28 6 -0.000001568 -0.000001279 -0.000005102 29 6 0.000003480 -0.000023642 0.000002396 30 6 0.000006409 0.000004000 0.000007850 31 6 0.000001425 0.000014877 0.000036546 32 1 -0.000000505 0.000002786 -0.000002080 33 1 -0.000001988 -0.000011710 -0.000010359 34 1 -0.000004124 -0.000001481 -0.000017233 35 1 0.000003424 0.000020126 0.000002854 36 1 0.000010880 -0.000003312 0.000006711 37 1 0.000001013 -0.000003073 0.000001862 38 1 0.000000821 -0.000012293 -0.000003596 39 1 -0.000000868 -0.000007550 0.000007501 40 1 0.000002731 0.000004337 0.000005604 41 1 0.000004092 -0.000001755 -0.000000839 42 1 -0.000004217 0.000002208 0.000000991 43 1 -0.000005544 -0.000012255 -0.000006936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081630 RMS 0.000021823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062065 RMS 0.000010783 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -2.06D-07 DEPred=-2.37D-07 R= 8.69D-01 Trust test= 8.69D-01 RLast= 4.07D-03 DXMaxT set to 4.01D-01 ITU= 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00255 0.00343 0.00769 0.01026 0.01078 Eigenvalues --- 0.01188 0.01456 0.01514 0.01622 0.01715 Eigenvalues --- 0.01757 0.01773 0.01971 0.02036 0.02049 Eigenvalues --- 0.02053 0.02113 0.02120 0.02131 0.02155 Eigenvalues --- 0.02157 0.02183 0.02188 0.02192 0.02204 Eigenvalues --- 0.02243 0.02286 0.02304 0.02360 0.02397 Eigenvalues --- 0.02446 0.02492 0.02505 0.03341 0.04181 Eigenvalues --- 0.04866 0.05457 0.06387 0.06891 0.07339 Eigenvalues --- 0.07830 0.08652 0.09442 0.11964 0.12923 Eigenvalues --- 0.15747 0.15874 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16019 0.16050 0.16097 Eigenvalues --- 0.16199 0.17746 0.19781 0.21332 0.22043 Eigenvalues --- 0.22177 0.22989 0.23149 0.23611 0.23660 Eigenvalues --- 0.23845 0.24014 0.24423 0.24939 0.24991 Eigenvalues --- 0.25011 0.25098 0.25283 0.25756 0.26073 Eigenvalues --- 0.26360 0.26922 0.27523 0.32298 0.32806 Eigenvalues --- 0.33658 0.34572 0.34785 0.35157 0.35271 Eigenvalues --- 0.35343 0.35529 0.35544 0.35584 0.35696 Eigenvalues --- 0.35885 0.36044 0.36089 0.36419 0.36551 Eigenvalues --- 0.38547 0.40998 0.41395 0.41607 0.41904 Eigenvalues --- 0.42205 0.43744 0.44317 0.44887 0.45246 Eigenvalues --- 0.45370 0.46089 0.46442 0.46668 0.47496 Eigenvalues --- 0.48069 0.48570 0.48850 0.51101 0.51554 Eigenvalues --- 0.52840 0.53386 0.54208 0.54524 0.55084 Eigenvalues --- 0.60005 0.64502 1.30860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.40522391D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38065 -0.21666 0.12655 -0.34403 0.03103 RFO-DIIS coefs: 0.00539 0.02207 0.00294 -0.00794 Iteration 1 RMS(Cart)= 0.00152174 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37658 -0.00002 -0.00001 -0.00008 -0.00008 3.37650 R2 3.16940 0.00004 -0.00001 0.00006 0.00004 3.16945 R3 2.59036 0.00000 -0.00007 0.00005 -0.00003 2.59034 R4 2.64832 -0.00005 -0.00009 -0.00002 -0.00010 2.64821 R5 1.82482 -0.00000 -0.00002 -0.00000 -0.00002 1.82480 R6 2.68090 -0.00006 0.00011 -0.00019 -0.00008 2.68083 R7 2.57682 -0.00002 0.00003 -0.00004 -0.00001 2.57681 R8 2.49980 -0.00001 0.00007 -0.00006 0.00001 2.49982 R9 2.57480 -0.00002 0.00007 -0.00008 -0.00001 2.57478 R10 2.49544 0.00001 -0.00002 0.00002 0.00000 2.49544 R11 2.55078 0.00001 -0.00005 0.00004 -0.00001 2.55077 R12 2.74060 -0.00001 0.00001 -0.00003 -0.00001 2.74058 R13 2.54964 0.00002 -0.00006 0.00007 0.00001 2.54966 R14 2.51390 -0.00000 0.00006 -0.00005 0.00000 2.51390 R15 2.18475 -0.00003 0.00001 -0.00002 -0.00001 2.18473 R16 2.03996 0.00000 0.00002 -0.00001 0.00001 2.03997 R17 2.03720 0.00001 0.00001 0.00000 0.00002 2.03722 R18 2.95419 0.00001 0.00004 0.00001 0.00005 2.95424 R19 2.05159 0.00000 0.00002 -0.00001 0.00001 2.05160 R20 2.06014 -0.00000 0.00001 -0.00000 0.00000 2.06014 R21 2.95402 0.00002 -0.00014 0.00010 -0.00004 2.95398 R22 2.81435 -0.00001 -0.00011 0.00004 -0.00007 2.81428 R23 2.64682 0.00003 -0.00004 0.00007 0.00003 2.64685 R24 2.64112 -0.00003 0.00002 -0.00005 -0.00003 2.64108 R25 2.61722 -0.00001 0.00005 -0.00003 0.00002 2.61724 R26 2.04349 0.00001 0.00002 0.00001 0.00003 2.04352 R27 2.62822 -0.00002 0.00002 -0.00006 -0.00004 2.62818 R28 2.63896 -0.00001 -0.00001 0.00002 0.00001 2.63897 R29 2.05565 0.00000 0.00002 0.00001 0.00003 2.05567 R30 2.58671 0.00005 -0.00002 0.00010 0.00008 2.58679 R31 2.59605 0.00002 -0.00001 0.00002 0.00001 2.59606 R32 2.04756 -0.00000 0.00003 -0.00002 0.00001 2.04758 R33 2.68160 0.00001 -0.00003 0.00007 0.00004 2.68164 R34 2.04036 0.00000 0.00001 0.00001 0.00001 2.04038 R35 2.78486 -0.00000 -0.00003 0.00000 -0.00003 2.78483 R36 2.65119 0.00000 -0.00001 0.00001 0.00000 2.65120 R37 2.65328 0.00000 -0.00002 0.00002 -0.00000 2.65328 R38 2.62171 -0.00001 0.00002 -0.00003 -0.00001 2.62170 R39 2.04475 0.00001 -0.00000 0.00002 0.00002 2.04478 R40 2.64925 -0.00000 -0.00001 0.00000 -0.00001 2.64924 R41 2.04500 0.00001 -0.00000 0.00002 0.00002 2.04502 R42 2.65275 -0.00001 0.00000 -0.00002 -0.00002 2.65273 R43 2.70197 0.00001 0.00000 0.00003 0.00003 2.70200 R44 2.61828 0.00000 0.00002 -0.00001 0.00001 2.61829 R45 2.04545 0.00001 -0.00001 0.00002 0.00001 2.04547 R46 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 A1 1.55092 0.00000 -0.00006 0.00004 -0.00002 1.55090 A2 1.92532 0.00001 -0.00002 0.00006 0.00004 1.92536 A3 1.79595 -0.00001 0.00017 -0.00018 -0.00001 1.79594 A4 1.79294 -0.00001 0.00021 -0.00022 -0.00001 1.79292 A5 1.90881 0.00000 -0.00009 0.00011 0.00002 1.90882 A6 2.11802 0.00000 0.00014 -0.00008 0.00005 2.11807 A7 2.25633 -0.00001 -0.00005 -0.00002 -0.00007 2.25626 A8 1.96708 -0.00000 -0.00005 0.00001 -0.00004 1.96704 A9 2.00242 0.00002 -0.00024 0.00026 0.00001 2.00243 A10 2.15460 -0.00001 0.00009 -0.00011 -0.00002 2.15458 A11 2.12614 -0.00001 0.00015 -0.00015 0.00000 2.12615 A12 1.92466 0.00000 -0.00005 0.00004 -0.00001 1.92466 A13 2.21337 -0.00002 0.00008 -0.00013 -0.00005 2.21332 A14 2.14515 0.00001 -0.00003 0.00009 0.00006 2.14521 A15 1.96473 0.00001 0.00003 -0.00000 0.00003 1.96475 A16 1.87965 0.00000 -0.00000 0.00010 0.00010 1.87975 A17 1.89926 -0.00001 0.00002 -0.00015 -0.00013 1.89913 A18 1.92864 -0.00001 0.00001 -0.00002 -0.00001 1.92863 A19 1.88145 -0.00000 -0.00000 -0.00002 -0.00003 1.88143 A20 1.90960 0.00001 -0.00006 0.00010 0.00004 1.90964 A21 1.82708 -0.00001 0.00009 -0.00005 0.00003 1.82712 A22 1.96214 0.00001 0.00009 0.00001 0.00009 1.96223 A23 1.94525 0.00000 -0.00011 0.00012 0.00000 1.94525 A24 1.95277 0.00000 -0.00006 0.00006 0.00000 1.95277 A25 1.90881 0.00001 -0.00008 0.00005 -0.00004 1.90878 A26 1.86860 -0.00002 0.00007 -0.00016 -0.00010 1.86851 A27 2.09662 0.00001 0.00014 -0.00001 0.00012 2.09674 A28 2.14602 -0.00003 -0.00013 -0.00003 -0.00016 2.14585 A29 2.04012 0.00001 -0.00000 0.00004 0.00004 2.04016 A30 2.06700 -0.00003 0.00010 -0.00016 -0.00007 2.06694 A31 2.14593 0.00003 0.00004 0.00014 0.00018 2.14610 A32 2.06940 -0.00000 -0.00013 0.00002 -0.00011 2.06929 A33 2.05375 0.00000 0.00002 -0.00002 0.00000 2.05376 A34 2.08403 -0.00003 0.00007 -0.00013 -0.00005 2.08398 A35 2.14504 0.00003 -0.00009 0.00015 0.00005 2.14510 A36 2.08678 0.00000 -0.00005 0.00006 0.00002 2.08680 A37 2.06202 0.00001 -0.00004 0.00008 0.00004 2.06206 A38 2.13397 -0.00002 0.00008 -0.00014 -0.00006 2.13391 A39 2.03221 -0.00001 0.00014 -0.00019 -0.00005 2.03216 A40 2.02650 0.00000 -0.00003 -0.00002 -0.00004 2.02645 A41 2.06256 0.00000 0.00017 -0.00013 0.00004 2.06260 A42 2.19360 -0.00000 -0.00012 0.00013 0.00000 2.19361 A43 2.23763 -0.00001 -0.00005 0.00001 -0.00004 2.23760 A44 2.03724 0.00001 0.00005 0.00000 0.00006 2.03729 A45 2.00829 0.00000 -0.00000 -0.00001 -0.00002 2.00827 A46 1.95933 0.00001 0.00008 -0.00001 0.00006 1.95939 A47 2.19521 -0.00001 -0.00006 0.00003 -0.00003 2.19518 A48 2.12754 0.00000 -0.00000 -0.00002 -0.00003 2.12752 A49 1.95975 -0.00001 0.00006 -0.00006 -0.00000 1.95975 A50 2.09653 0.00001 -0.00007 0.00006 -0.00002 2.09652 A51 2.22688 0.00000 0.00001 0.00000 0.00002 2.22690 A52 1.98763 0.00001 -0.00003 0.00002 -0.00001 1.98762 A53 2.11413 -0.00000 -0.00006 0.00002 -0.00004 2.11409 A54 2.18139 -0.00000 0.00009 -0.00004 0.00005 2.18143 A55 2.11819 0.00000 -0.00001 0.00001 -0.00001 2.11818 A56 2.08508 0.00000 0.00001 0.00001 0.00002 2.08510 A57 2.07992 -0.00001 0.00000 -0.00002 -0.00001 2.07991 A58 2.10524 0.00000 -0.00000 0.00001 0.00001 2.10524 A59 2.11131 -0.00000 0.00000 -0.00001 -0.00000 2.11131 A60 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 A61 2.08974 0.00000 0.00000 0.00001 0.00001 2.08975 A62 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09713 A63 2.09632 -0.00000 -0.00000 -0.00001 -0.00002 2.09631 A64 2.09622 -0.00001 -0.00000 -0.00001 -0.00002 2.09621 A65 2.09326 0.00001 0.00001 0.00001 0.00003 2.09328 A66 2.09371 -0.00000 -0.00001 -0.00000 -0.00001 2.09370 A67 2.08975 0.00001 -0.00000 0.00002 0.00001 2.08976 A68 2.09497 -0.00001 -0.00001 -0.00002 -0.00002 2.09495 A69 2.09847 -0.00000 0.00001 -0.00000 0.00001 2.09848 A70 2.10550 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A71 2.08519 -0.00000 0.00000 -0.00000 0.00000 2.08519 A72 2.09249 0.00000 -0.00001 0.00001 0.00000 2.09249 A73 3.14246 -0.00000 -0.00033 0.00024 -0.00009 3.14237 A74 3.14170 -0.00001 0.00077 -0.00073 0.00004 3.14174 D1 -0.00823 -0.00000 -0.00012 0.00005 -0.00007 -0.00830 D2 3.08345 -0.00000 0.00018 -0.00015 0.00004 3.08349 D3 0.00301 0.00000 0.00014 -0.00005 0.00009 0.00309 D4 3.13869 0.00000 -0.00002 0.00011 0.00009 3.13878 D5 -2.81527 0.00000 0.00154 -0.00040 0.00115 -2.81413 D6 -0.69178 0.00001 0.00158 -0.00036 0.00122 -0.69056 D7 1.40633 -0.00001 0.00165 -0.00048 0.00117 1.40750 D8 0.00194 0.00000 0.00000 0.00009 0.00009 0.00204 D9 3.13592 -0.00000 -0.00005 -0.00003 -0.00008 3.13584 D10 -0.00223 0.00000 0.00001 0.00003 0.00004 -0.00219 D11 -3.14044 -0.00000 0.00002 -0.00009 -0.00007 -3.14051 D12 -0.00061 0.00001 0.00002 0.00018 0.00020 -0.00042 D13 -3.13458 0.00000 0.00017 0.00006 0.00023 -3.13435 D14 -0.00084 -0.00001 -0.00001 -0.00017 -0.00018 -0.00103 D15 -3.13495 -0.00000 0.00004 -0.00005 -0.00001 -3.13496 D16 0.00189 -0.00001 -0.00002 -0.00013 -0.00015 0.00173 D17 3.14026 -0.00000 -0.00003 -0.00002 -0.00005 3.14021 D18 3.13507 -0.00000 -0.00019 0.00000 -0.00019 3.13488 D19 -0.00975 0.00000 -0.00020 0.00012 -0.00008 -0.00983 D20 1.75790 0.00000 -0.00086 0.00013 -0.00073 1.75717 D21 -0.37240 0.00000 -0.00089 0.00009 -0.00080 -0.37321 D22 -2.44079 -0.00000 -0.00083 0.00000 -0.00083 -2.44163 D23 -1.37439 -0.00000 -0.00067 -0.00002 -0.00069 -1.37509 D24 2.77848 -0.00000 -0.00071 -0.00006 -0.00077 2.77772 D25 0.71009 -0.00001 -0.00065 -0.00015 -0.00079 0.70930 D26 0.01147 0.00000 0.00007 -0.00004 0.00003 0.01149 D27 -3.08243 0.00000 -0.00022 0.00015 -0.00008 -3.08250 D28 -0.00932 0.00000 0.00004 -0.00000 0.00004 -0.00928 D29 -3.14159 -0.00000 -0.00018 0.00005 -0.00013 3.14147 D30 1.14486 -0.00001 -0.00017 -0.00020 -0.00037 1.14448 D31 -0.98478 -0.00001 -0.00030 -0.00021 -0.00051 -0.98529 D32 -3.05211 -0.00000 -0.00030 -0.00007 -0.00037 -3.05248 D33 -3.03597 -0.00000 -0.00014 -0.00009 -0.00024 -3.03621 D34 1.11758 -0.00001 -0.00027 -0.00010 -0.00037 1.11721 D35 -0.94976 0.00001 -0.00027 0.00004 -0.00023 -0.94999 D36 -0.94995 0.00000 -0.00021 -0.00000 -0.00021 -0.95016 D37 -3.07958 -0.00000 -0.00034 -0.00001 -0.00035 -3.07993 D38 1.13627 0.00001 -0.00034 0.00013 -0.00021 1.13606 D39 -0.02529 -0.00000 0.00004 -0.00005 -0.00000 -0.02529 D40 -3.13451 0.00000 -0.00010 0.00015 0.00005 -3.13446 D41 2.02494 -0.00000 0.00017 -0.00007 0.00010 2.02504 D42 -1.08428 -0.00000 0.00003 0.00013 0.00016 -1.08413 D43 -2.16717 0.00000 0.00008 -0.00008 -0.00000 -2.16717 D44 1.00680 0.00000 -0.00006 0.00012 0.00005 1.00685 D45 0.11479 -0.00000 -0.00045 -0.00020 -0.00065 0.11413 D46 -3.03526 -0.00000 -0.00047 -0.00015 -0.00062 -3.03588 D47 -1.89700 -0.00000 -0.00045 -0.00023 -0.00067 -1.89768 D48 1.23613 -0.00000 -0.00046 -0.00018 -0.00064 1.23549 D49 2.26713 -0.00001 -0.00037 -0.00023 -0.00060 2.26654 D50 -0.88291 -0.00000 -0.00039 -0.00018 -0.00056 -0.88348 D51 -3.12554 0.00000 -0.00027 0.00025 -0.00002 -3.12556 D52 -0.02907 -0.00000 -0.00022 0.00009 -0.00013 -0.02919 D53 -0.01440 -0.00000 -0.00013 0.00006 -0.00008 -0.01448 D54 3.08208 -0.00000 -0.00008 -0.00010 -0.00018 3.08189 D55 0.04894 0.00000 0.00001 0.00015 0.00016 0.04909 D56 -3.12840 -0.00000 0.00058 -0.00053 0.00005 -3.12835 D57 -3.06126 0.00000 -0.00013 0.00034 0.00021 -3.06106 D58 0.04458 -0.00000 0.00044 -0.00034 0.00010 0.04468 D59 3.13646 0.00000 -0.00022 0.00016 -0.00007 3.13639 D60 -0.03412 0.00000 -0.00018 0.00019 0.00001 -0.03412 D61 0.03797 0.00001 -0.00028 0.00030 0.00003 0.03800 D62 -3.13261 0.00000 -0.00023 0.00033 0.00010 -3.13251 D63 -3.11506 -0.00000 0.00027 -0.00014 0.00013 -3.11493 D64 0.05693 -0.00000 0.00029 -0.00018 0.00011 0.05703 D65 0.05600 -0.00000 0.00022 -0.00017 0.00005 0.05605 D66 -3.05520 -0.00000 0.00024 -0.00021 0.00003 -3.05517 D67 -0.02641 -0.00000 0.00005 -0.00008 -0.00003 -0.02644 D68 3.08348 -0.00000 0.00003 -0.00003 -0.00001 3.08348 D69 3.08147 -0.00000 0.00018 -0.00034 -0.00016 3.08132 D70 -0.02370 0.00000 -0.00039 0.00035 -0.00004 -0.02375 D71 0.05404 0.00001 -0.00057 0.00059 0.00002 0.05406 D72 3.14121 0.00001 -0.00023 0.00037 0.00014 3.14135 D73 -3.07922 0.00001 -0.00055 0.00054 -0.00001 -3.07923 D74 0.00796 0.00001 -0.00022 0.00032 0.00011 0.00807 D75 0.00284 -0.00000 -0.00014 0.00004 -0.00010 0.00274 D76 3.13469 -0.00000 0.00009 -0.00001 0.00008 3.13477 D77 -3.13231 -0.00000 0.00004 -0.00013 -0.00009 -3.13240 D78 -0.00046 -0.00000 0.00027 -0.00018 0.00008 -0.00037 D79 -3.03277 -0.00001 -0.00129 -0.00059 -0.00187 -3.03464 D80 0.10694 -0.00001 -0.00130 -0.00051 -0.00181 0.10512 D81 0.11923 -0.00001 -0.00153 -0.00053 -0.00206 0.11717 D82 -3.02425 -0.00001 -0.00155 -0.00046 -0.00200 -3.02625 D83 3.14071 0.00000 0.00001 0.00008 0.00009 3.14080 D84 0.00663 0.00000 -0.00008 0.00007 -0.00002 0.00661 D85 0.00100 0.00000 0.00003 0.00001 0.00003 0.00103 D86 -3.13308 -0.00000 -0.00007 -0.00001 -0.00008 -3.13316 D87 3.14106 -0.00000 0.00001 -0.00007 -0.00006 3.14100 D88 0.00228 -0.00000 -0.00001 -0.00008 -0.00010 0.00219 D89 -0.00238 -0.00000 -0.00001 0.00000 -0.00001 -0.00238 D90 -3.14115 -0.00000 -0.00003 -0.00001 -0.00004 -3.14119 D91 0.00066 -0.00000 -0.00001 -0.00000 -0.00002 0.00064 D92 -3.13915 -0.00000 -0.00003 -0.00001 -0.00004 -3.13919 D93 3.13493 0.00000 0.00008 0.00001 0.00009 3.13502 D94 -0.00487 0.00000 0.00006 0.00000 0.00006 -0.00480 D95 -0.00098 -0.00000 -0.00002 -0.00001 -0.00002 -0.00101 D96 3.14078 -0.00000 -0.00005 -0.00000 -0.00005 3.14073 D97 3.13882 -0.00000 0.00000 -0.00000 0.00000 3.13882 D98 -0.00260 -0.00000 -0.00003 0.00000 -0.00003 -0.00263 D99 -0.00037 0.00000 0.00004 0.00001 0.00005 -0.00033 D100 3.14093 0.00000 0.00005 0.00001 0.00006 3.14099 D101 3.14105 0.00000 0.00006 0.00001 0.00007 3.14112 D102 -0.00084 0.00000 0.00008 0.00001 0.00009 -0.00075 D103 0.00206 -0.00000 -0.00002 -0.00001 -0.00003 0.00203 D104 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D105 -3.13923 -0.00000 -0.00004 -0.00001 -0.00005 -3.13928 D106 -0.00047 -0.00000 -0.00001 0.00000 -0.00001 -0.00048 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.008238 0.001800 NO RMS Displacement 0.001522 0.001200 NO Predicted change in Energy=-1.096369D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.107047 5.353339 7.709227 2 9 0 -0.396436 7.463212 1.388715 3 9 0 2.902526 10.178678 4.790443 4 8 0 2.642882 5.928312 5.019269 5 1 0 1.710298 5.728089 4.868731 6 7 0 5.329588 6.024778 1.720124 7 7 0 4.965129 8.098666 2.542299 8 7 0 4.766459 7.160160 3.509868 9 7 0 1.844542 7.740715 8.744255 10 7 0 0.010480 9.107924 16.009119 11 6 0 5.298726 7.369037 1.493418 12 6 0 4.988541 5.932368 2.994905 13 6 0 4.367837 7.533912 4.853239 14 6 0 2.838110 7.330913 5.103615 15 6 0 1.968989 8.117281 4.069312 16 6 0 1.142522 7.425276 3.174938 17 6 0 0.402336 8.156391 2.260730 18 6 0 0.413914 9.546473 2.218442 19 6 0 1.250340 10.255196 3.083464 20 6 0 1.996280 9.510052 3.956471 21 6 0 2.485698 7.849677 6.454377 22 6 0 2.142041 7.134792 7.576030 23 6 0 1.708224 5.515831 9.330194 24 6 0 1.608248 6.874855 9.726167 25 6 0 1.265310 7.336625 11.082951 26 6 0 1.139699 6.435573 12.150943 27 6 0 0.817128 6.887286 13.422408 28 6 0 0.613821 8.256734 13.642987 29 6 0 0.737488 9.166861 12.581418 30 6 0 1.061537 8.706209 11.315514 31 6 0 0.280159 8.726904 14.951438 32 1 0 5.533145 7.817142 0.539696 33 1 0 4.893899 5.028245 3.574384 34 1 0 1.087599 6.345871 3.139427 35 1 0 -0.258724 10.044353 1.523451 36 1 0 2.506055 8.925246 6.583905 37 1 0 1.554113 4.638808 9.940832 38 1 0 1.298024 5.375001 12.006204 39 1 0 0.724336 6.185866 14.241256 40 1 0 0.579711 10.223892 12.752921 41 1 0 1.156771 9.405155 10.495602 42 1 0 4.642810 8.573591 5.001945 43 1 0 4.907798 6.910711 5.566365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.118137 0.000000 3 F 5.695259 5.461562 0.000000 4 O 2.802425 4.977378 4.264432 0.000000 5 H 2.892450 4.422611 4.608175 0.965642 0.000000 6 N 6.834103 5.913229 5.707221 4.255826 4.806351 7 N 6.511728 5.520955 3.692551 4.029721 4.650360 8 N 5.288827 5.589867 3.771680 2.881895 3.638331 9 N 2.615292 7.694346 4.763992 4.218728 4.369024 10 N 9.347764 14.718249 11.634824 11.739517 11.765242 11 C 7.272286 5.696903 4.950377 4.643363 5.192520 12 C 5.555458 5.824200 5.060292 3.098416 3.781511 13 C 4.245320 5.891199 3.024213 2.362412 3.213060 14 C 3.351785 4.927502 2.865657 1.418632 1.973873 15 C 4.572463 3.634370 2.375054 2.479543 2.532633 16 C 5.077698 2.358055 3.645366 2.809545 2.464092 17 C 6.359973 1.370747 4.091459 4.194510 3.795930 18 C 7.113212 2.384343 3.634290 5.089599 4.825422 19 C 6.794103 3.657762 2.376837 4.940490 4.888092 20 C 5.601224 4.063006 1.401375 3.791635 3.900930 21 C 2.819526 5.840975 2.892519 2.403307 2.759829 22 C 1.786767 6.695864 4.195602 2.871143 3.081345 23 C 1.677199 8.443280 6.616482 4.430328 4.466510 24 C 2.575239 8.595233 6.078796 4.911344 4.992011 25 C 4.002993 9.836444 7.096012 6.375679 6.434433 26 C 4.672882 10.919766 8.443657 7.306000 7.338714 27 C 6.054529 12.108435 9.470637 8.652500 8.677954 28 C 6.772660 12.321424 9.343424 9.160085 9.196950 29 C 6.336945 11.378260 8.149260 8.444218 8.500415 30 C 5.033898 10.109999 6.937864 7.061166 7.130997 31 C 8.195613 13.638261 10.593879 10.585960 10.615987 32 H 8.319294 6.000503 5.528640 5.655783 6.141567 33 H 4.996915 6.220438 5.654319 2.822214 3.507196 34 H 4.786175 2.552607 4.550848 2.475292 1.939047 35 H 8.115807 2.588322 4.548053 6.130404 5.805005 36 H 3.766175 6.127969 2.223687 3.383552 3.714414 37 H 2.407561 9.215237 7.683416 5.202886 5.190100 38 H 4.372527 10.952757 8.815721 7.136670 7.158084 39 H 6.728476 12.964395 10.488323 9.422961 9.435354 40 H 7.175923 11.735390 8.294490 9.083944 9.146088 41 H 5.008404 9.440285 6.016214 6.654862 6.744545 42 H 4.912178 6.299395 2.376893 3.316250 4.088307 43 H 3.855058 6.774431 3.911877 2.528689 3.479841 6 7 8 9 10 6 N 0.000000 7 N 2.260489 0.000000 8 N 2.193032 1.362517 0.000000 9 N 8.026730 6.952011 6.022744 0.000000 10 N 15.555516 14.384797 13.514599 7.616514 0.000000 11 C 1.363591 1.320529 2.095950 8.040160 15.546538 12 C 1.322845 2.213198 1.349807 6.797784 14.291081 13 C 3.608166 2.452784 1.450254 4.642175 12.079641 14 C 4.400166 3.416723 2.507532 3.795968 11.405405 15 C 4.603355 3.362882 3.009136 4.691735 12.139856 16 C 4.648591 3.932686 3.649025 5.622244 12.993422 17 C 5.395724 4.571837 4.647406 6.654986 13.786847 18 C 6.067496 4.786918 5.129027 6.920526 13.803544 19 C 6.032860 4.329335 4.703633 6.222559 13.035568 20 C 5.315950 3.578542 3.659965 5.106511 12.221760 21 C 5.816452 4.638312 3.787801 2.380440 9.950024 22 C 6.759011 5.851268 4.839617 1.349221 8.919293 23 C 8.443132 7.959523 6.777376 2.304781 7.771325 24 C 8.869483 8.023361 6.978400 1.330300 6.856744 25 C 10.290861 9.338742 8.345105 2.443010 5.383236 26 C 11.248373 10.475010 9.399287 3.715605 4.827227 27 C 12.571781 11.706842 10.673806 4.865084 3.503282 28 C 13.014405 11.924100 11.005771 5.077256 2.585947 29 C 12.203596 10.945223 10.126819 4.240670 3.504447 30 C 10.838720 9.621666 8.777519 2.855985 4.826595 31 C 14.417554 13.278944 12.389152 6.476803 1.156111 32 H 2.155786 2.100551 3.137093 8.995911 16.476316 33 H 2.149694 3.240025 2.136695 6.586626 13.968328 34 H 4.484639 4.296986 3.786067 5.825174 13.206744 35 H 6.886573 5.666780 6.125103 7.865780 14.518400 36 H 6.327829 4.802589 4.204124 2.551044 9.751713 37 H 9.151785 8.851212 7.617984 3.337360 7.692848 38 H 11.067030 10.508640 9.349041 4.066398 5.622794 39 H 13.342152 12.590025 11.508722 5.821463 3.489033 40 H 12.724641 11.313942 10.599497 4.882148 3.488873 41 H 10.288263 8.914344 8.177428 2.512092 5.639255 42 H 4.211705 2.525728 2.058973 4.746459 11.954157 43 H 3.969427 3.249539 2.076387 4.491262 11.741490 11 12 13 14 15 11 C 0.000000 12 C 2.101118 0.000000 13 C 3.490291 2.530537 0.000000 14 C 4.369165 3.320683 1.563318 0.000000 15 C 4.275775 3.878903 2.590239 1.563179 0.000000 16 C 4.483827 4.129534 3.637466 2.569770 1.400651 17 C 5.018299 5.149618 4.778471 3.833588 2.393094 18 C 5.397061 5.881484 5.160045 4.371459 2.808303 19 C 5.219923 5.715666 4.500698 3.892744 2.461511 20 C 4.642922 4.762149 3.214593 2.602550 1.397602 21 C 5.723221 4.680624 2.491144 1.489251 2.455023 22 C 6.856946 5.525857 3.539359 2.576007 3.645861 23 C 8.817094 7.146319 5.584740 4.736575 5.874727 24 C 9.035596 7.591083 5.638716 4.805053 5.802910 25 C 10.403299 9.013926 6.962321 6.182733 7.091947 26 C 11.478314 9.944839 8.055042 7.304181 8.296301 27 C 12.752161 11.271440 9.298189 8.572251 9.503687 28 C 13.051757 11.744041 9.585133 8.872738 9.670118 29 C 12.123564 10.974271 8.693141 7.981281 8.664534 30 C 10.780324 9.609791 7.353020 6.605706 7.326510 31 C 14.427339 13.150550 10.959286 10.269933 11.029254 32 H 1.079507 3.142773 4.477144 5.322499 5.025086 33 H 3.158103 1.078050 2.861919 3.444865 4.282779 34 H 4.635709 3.925458 3.886973 2.809382 2.186190 35 H 6.167939 6.826960 6.228553 5.456255 3.893292 36 H 6.011144 5.291595 2.897801 2.200777 2.695260 37 H 9.635096 7.855857 6.494788 5.682847 6.837151 38 H 11.423680 9.753670 8.077720 7.337792 8.424045 39 H 13.595304 12.030299 10.160078 9.448579 10.428229 40 H 12.537771 11.535762 9.164653 8.484195 9.042840 41 H 10.116367 9.110607 6.756386 6.016885 6.604204 42 H 3.767086 3.335236 1.085659 2.193520 2.868334 43 H 4.117254 2.752467 1.090177 2.162017 3.511920 16 17 18 19 20 16 C 0.000000 17 C 1.384983 0.000000 18 C 2.438283 1.390773 0.000000 19 C 2.833450 2.408523 1.396481 0.000000 20 C 2.384531 2.692321 2.350734 1.368871 0.000000 21 C 3.569168 4.692669 5.011442 4.321538 3.039064 22 C 4.522503 5.685301 6.124245 5.542130 4.331780 23 C 6.469404 7.658670 8.276372 7.854482 6.701767 24 C 6.590787 7.670026 8.057909 7.461924 6.354858 25 C 7.909463 8.902152 9.175392 8.515285 7.486308 26 C 9.030404 10.065844 10.433553 9.839763 8.794061 27 C 10.266741 11.241251 11.522270 10.882291 9.893091 28 C 10.514319 11.384664 11.498853 10.765804 9.864613 29 C 9.574917 10.375450 10.374973 9.573851 8.723075 30 C 8.241137 9.095381 9.158721 8.378643 7.461597 31 C 11.879556 12.704113 12.760045 12.005238 11.155612 32 H 5.135721 5.422384 5.658207 5.545925 5.200934 33 H 4.469692 5.628953 6.505630 6.390426 5.350587 34 H 1.081384 2.125952 3.397927 3.913111 3.391947 35 H 3.398597 2.131897 1.087815 2.180681 3.360076 36 H 3.966131 4.868944 4.880599 3.949516 2.739576 37 H 7.328788 8.525488 9.220657 8.869024 7.728978 38 H 9.067473 10.174116 10.676287 10.170244 9.076585 39 H 11.143357 12.145767 12.487517 11.888332 10.883237 40 H 9.994337 10.695423 10.557538 9.692735 8.938331 41 H 7.583683 8.363115 8.311629 7.461308 6.593634 42 H 4.112007 5.066550 5.155380 4.244669 2.995679 43 H 4.490101 5.725218 6.192804 5.543229 4.221999 21 22 23 24 25 21 C 0.000000 22 C 1.373778 0.000000 23 C 3.784392 2.426174 0.000000 24 C 3.524883 2.230603 1.419062 0.000000 25 C 4.814173 3.620481 2.565856 1.473669 0.000000 26 C 6.021815 4.735337 3.020888 2.508395 1.402954 27 C 7.229369 5.999732 4.406944 3.779977 2.424012 28 C 7.439471 6.356271 5.225940 4.270826 2.797289 29 C 6.506292 5.581754 4.984255 3.763505 2.423585 30 C 5.137367 4.197688 3.812901 2.485714 1.404055 31 C 8.822356 7.771619 6.629384 5.700645 4.227125 32 H 6.653679 7.840612 9.858951 10.034140 11.384443 33 H 4.696197 5.293717 6.596637 7.214562 8.652968 34 H 3.899360 4.627926 6.276922 6.628427 8.007044 35 H 6.054956 7.131826 9.236972 8.989764 10.051792 36 H 1.083532 2.079073 4.450028 3.857975 4.929967 37 H 4.830414 3.488249 1.079721 2.246980 2.943817 38 H 6.193332 4.841039 2.710927 2.746702 2.168279 39 H 8.155130 6.880085 5.053267 4.652100 3.404672 40 H 6.995808 6.227649 5.929117 4.629813 3.405166 41 H 4.529576 3.827428 4.097452 2.682960 2.153039 42 H 2.699397 3.866511 6.057676 5.866221 7.065142 43 H 2.745322 3.426132 5.133165 5.309639 6.624337 26 27 28 29 30 26 C 0.000000 27 C 1.387343 0.000000 28 C 2.412337 1.401919 0.000000 29 C 2.794104 2.431063 1.403765 0.000000 30 C 2.420710 2.794140 2.412386 1.385539 0.000000 31 C 3.719110 2.451624 1.429837 2.453509 3.718994 32 H 12.491283 13.750263 14.003186 13.031620 11.700598 33 H 9.467415 10.819412 11.406971 10.748514 9.388265 34 H 9.012113 10.300776 10.686470 9.860617 8.510011 35 H 11.310281 12.357577 12.281697 11.137373 9.970869 36 H 6.249585 7.332863 7.338808 6.257505 4.952044 37 H 2.878314 4.209534 5.261130 5.304982 4.321590 38 H 1.082048 2.126946 3.384018 3.875987 3.410267 39 H 2.145761 1.082179 2.158387 3.411974 3.876312 40 H 3.876509 3.411381 2.159419 1.082414 2.145146 41 H 3.399832 3.875721 3.394069 2.140843 1.081597 42 H 8.243244 9.401259 9.539432 8.547041 7.259770 43 H 7.601381 8.857288 9.245639 8.467152 7.146346 31 32 33 34 35 31 C 0.000000 32 H 15.366191 0.000000 33 H 12.822013 4.170841 0.000000 34 H 12.076626 5.355942 4.051326 0.000000 35 H 13.503219 6.282833 7.477780 4.254730 0.000000 36 H 8.660806 6.850083 5.472260 4.530963 5.874062 37 H 6.591029 10.691860 7.199826 7.027860 10.166543 38 H 4.576647 12.465196 9.173121 8.922253 11.580778 39 H 2.675542 14.612270 11.511190 11.108923 13.326549 40 H 2.676599 13.397455 11.395284 10.378644 11.262158 41 H 4.591617 10.990655 9.001485 7.967265 9.105586 42 H 10.865019 4.612654 3.830203 4.590341 6.187738 43 H 10.620414 5.145879 2.740777 4.561030 7.270339 36 37 38 39 40 36 H 0.000000 37 H 5.527088 0.000000 38 H 6.592792 2.207561 0.000000 39 H 8.325488 4.644950 2.445828 0.000000 40 H 6.591967 6.328544 4.958356 4.306009 0.000000 41 H 4.165603 4.814947 4.306276 4.957897 2.469578 42 H 2.681787 7.029593 8.395131 10.316033 8.905610 43 H 3.295772 5.961938 7.540584 9.658182 9.019761 41 42 43 41 H 0.000000 42 H 6.559286 0.000000 43 H 6.677562 1.775940 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3070380 0.0579988 0.0547531 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.5638614050 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.20D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.37D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-49845.chk" B after Tr= 0.001171 -0.000742 0.000410 Rot= 1.000000 0.000012 -0.000005 -0.000048 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2681 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2165. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2864 1266. Error on total polarization charges = 0.02607 SCF Done: E(RB3LYP) = -1755.13511618 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0034 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 0.000013041 0.000022403 -0.000016077 2 9 -0.000016182 0.000003247 -0.000005173 3 9 -0.000021560 0.000005240 -0.000020924 4 8 -0.000000299 0.000052799 -0.000013184 5 1 -0.000003249 -0.000003978 0.000003910 6 7 -0.000003086 0.000003927 -0.000005758 7 7 -0.000019920 0.000008358 0.000010297 8 7 0.000005020 0.000010340 -0.000001156 9 7 -0.000012734 -0.000004656 0.000014003 10 7 -0.000001614 -0.000005581 -0.000009978 11 6 0.000011867 -0.000029278 0.000009481 12 6 -0.000004592 0.000008030 -0.000007719 13 6 0.000015070 0.000008735 -0.000009590 14 6 0.000037954 -0.000069867 0.000010289 15 6 -0.000024036 0.000054850 -0.000010145 16 6 -0.000023301 -0.000028746 -0.000008192 17 6 0.000037416 0.000013870 0.000028294 18 6 -0.000004974 -0.000006526 -0.000005518 19 6 -0.000012400 0.000024019 -0.000018755 20 6 0.000031489 -0.000022216 0.000039693 21 6 -0.000007096 0.000026724 -0.000002501 22 6 -0.000013508 -0.000025068 -0.000021133 23 6 -0.000014912 -0.000011997 0.000032135 24 6 0.000008832 0.000004225 -0.000016211 25 6 0.000001693 -0.000010525 -0.000002915 26 6 -0.000010258 0.000004722 0.000016125 27 6 0.000003873 -0.000009287 -0.000013347 28 6 -0.000005209 0.000004843 0.000000540 29 6 0.000002426 -0.000013619 -0.000001468 30 6 0.000005254 0.000007060 0.000008586 31 6 0.000012088 -0.000003169 0.000015661 32 1 -0.000002418 0.000002629 0.000001211 33 1 -0.000001399 -0.000004018 -0.000009558 34 1 -0.000000096 0.000005058 -0.000004488 35 1 0.000007233 0.000010584 0.000006797 36 1 0.000009132 -0.000010182 0.000002830 37 1 0.000002421 0.000001983 -0.000000155 38 1 -0.000000300 -0.000003032 -0.000000174 39 1 -0.000000485 -0.000004237 0.000002068 40 1 0.000003664 -0.000000317 0.000002589 41 1 0.000003490 -0.000002929 0.000000978 42 1 -0.000001988 -0.000007027 -0.000001417 43 1 -0.000006346 -0.000007385 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069867 RMS 0.000015857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045410 RMS 0.000008536 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -7.80D-08 DEPred=-1.10D-07 R= 7.12D-01 Trust test= 7.12D-01 RLast= 5.20D-03 DXMaxT set to 4.01D-01 ITU= 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00188 0.00338 0.00761 0.00998 0.01066 Eigenvalues --- 0.01154 0.01453 0.01516 0.01620 0.01711 Eigenvalues --- 0.01757 0.01777 0.01972 0.02046 0.02051 Eigenvalues --- 0.02063 0.02113 0.02120 0.02133 0.02155 Eigenvalues --- 0.02157 0.02176 0.02188 0.02191 0.02192 Eigenvalues --- 0.02277 0.02285 0.02328 0.02387 0.02447 Eigenvalues --- 0.02451 0.02504 0.02640 0.03437 0.04173 Eigenvalues --- 0.04892 0.05455 0.06358 0.06913 0.07291 Eigenvalues --- 0.08059 0.08667 0.09448 0.12046 0.13012 Eigenvalues --- 0.15678 0.15895 0.15953 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16022 0.16027 0.16062 Eigenvalues --- 0.16231 0.17804 0.19838 0.21162 0.22044 Eigenvalues --- 0.22195 0.22991 0.23055 0.23326 0.23633 Eigenvalues --- 0.23863 0.23991 0.24439 0.24924 0.24953 Eigenvalues --- 0.25007 0.25108 0.25349 0.25774 0.26212 Eigenvalues --- 0.26619 0.27097 0.28427 0.32199 0.32761 Eigenvalues --- 0.34087 0.34613 0.35149 0.35156 0.35302 Eigenvalues --- 0.35488 0.35531 0.35546 0.35604 0.35696 Eigenvalues --- 0.35959 0.36078 0.36116 0.36601 0.38470 Eigenvalues --- 0.38707 0.40525 0.41066 0.41399 0.42196 Eigenvalues --- 0.42263 0.43487 0.43852 0.45056 0.45277 Eigenvalues --- 0.45427 0.46093 0.46419 0.46902 0.47998 Eigenvalues --- 0.48239 0.48787 0.50152 0.51038 0.51442 Eigenvalues --- 0.52906 0.53796 0.54292 0.54727 0.54875 Eigenvalues --- 0.60196 0.64440 1.30749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.59963343D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.97463 -0.63695 -0.37003 -0.00795 0.02690 RFO-DIIS coefs: -0.01187 0.02527 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00179652 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37650 -0.00001 -0.00010 -0.00004 -0.00015 3.37635 R2 3.16945 0.00003 0.00009 -0.00001 0.00009 3.16953 R3 2.59034 0.00001 -0.00004 0.00004 0.00001 2.59034 R4 2.64821 -0.00003 -0.00016 -0.00003 -0.00019 2.64803 R5 1.82480 0.00000 -0.00002 0.00001 -0.00001 1.82479 R6 2.68083 -0.00005 -0.00014 -0.00002 -0.00016 2.68066 R7 2.57681 -0.00002 -0.00001 -0.00001 -0.00003 2.57679 R8 2.49982 -0.00001 0.00002 0.00000 0.00002 2.49984 R9 2.57478 -0.00001 -0.00001 -0.00001 -0.00002 2.57477 R10 2.49544 0.00001 0.00000 0.00001 0.00002 2.49545 R11 2.55077 0.00001 -0.00001 -0.00000 -0.00001 2.55075 R12 2.74058 -0.00000 -0.00002 0.00001 -0.00000 2.74058 R13 2.54966 0.00002 0.00002 0.00001 0.00003 2.54968 R14 2.51390 0.00000 -0.00000 0.00004 0.00003 2.51394 R15 2.18473 -0.00001 -0.00002 0.00001 -0.00001 2.18472 R16 2.03997 -0.00000 0.00002 -0.00001 0.00001 2.03998 R17 2.03722 -0.00000 0.00003 -0.00002 0.00001 2.03723 R18 2.95424 0.00000 0.00004 0.00001 0.00006 2.95430 R19 2.05160 -0.00001 0.00001 -0.00002 -0.00001 2.05159 R20 2.06014 0.00000 0.00001 -0.00000 0.00000 2.06014 R21 2.95398 0.00003 -0.00004 0.00017 0.00013 2.95411 R22 2.81428 0.00001 -0.00010 0.00003 -0.00007 2.81421 R23 2.64685 0.00002 0.00005 -0.00000 0.00005 2.64690 R24 2.64108 -0.00000 -0.00006 0.00004 -0.00002 2.64106 R25 2.61724 -0.00001 0.00002 -0.00004 -0.00002 2.61722 R26 2.04352 -0.00000 0.00005 -0.00003 0.00002 2.04354 R27 2.62818 -0.00000 -0.00006 0.00003 -0.00003 2.62815 R28 2.63897 -0.00001 -0.00001 0.00000 -0.00001 2.63896 R29 2.05567 -0.00000 0.00004 -0.00003 0.00001 2.05568 R30 2.58679 0.00002 0.00012 0.00001 0.00012 2.58691 R31 2.59606 0.00002 0.00002 0.00003 0.00006 2.59612 R32 2.04758 -0.00001 0.00002 -0.00003 -0.00000 2.04758 R33 2.68164 -0.00000 0.00004 -0.00004 0.00001 2.68164 R34 2.04038 -0.00000 0.00002 -0.00002 0.00000 2.04038 R35 2.78483 0.00001 -0.00005 0.00005 0.00000 2.78483 R36 2.65120 0.00001 -0.00000 0.00002 0.00002 2.65122 R37 2.65328 0.00000 -0.00001 0.00001 0.00000 2.65328 R38 2.62170 -0.00001 -0.00002 -0.00000 -0.00002 2.62168 R39 2.04478 0.00000 0.00004 -0.00003 0.00001 2.04479 R40 2.64924 0.00000 -0.00001 0.00000 -0.00000 2.64924 R41 2.04502 0.00000 0.00003 -0.00001 0.00001 2.04504 R42 2.65273 -0.00000 -0.00003 0.00001 -0.00002 2.65271 R43 2.70200 0.00000 0.00004 -0.00002 0.00002 2.70202 R44 2.61829 -0.00000 0.00001 -0.00001 0.00000 2.61829 R45 2.04547 0.00000 0.00002 -0.00001 0.00001 2.04548 R46 2.04392 -0.00000 0.00001 -0.00001 -0.00000 2.04392 A1 1.55090 0.00001 -0.00004 0.00007 0.00003 1.55094 A2 1.92536 0.00001 0.00004 0.00005 0.00009 1.92545 A3 1.79594 -0.00001 0.00002 -0.00003 -0.00001 1.79593 A4 1.79292 -0.00001 -0.00001 0.00001 -0.00000 1.79292 A5 1.90882 -0.00000 0.00002 -0.00003 -0.00000 1.90882 A6 2.11807 -0.00000 0.00004 0.00001 0.00006 2.11813 A7 2.25626 0.00000 -0.00007 0.00001 -0.00006 2.25621 A8 1.96704 0.00001 -0.00008 0.00008 -0.00000 1.96704 A9 2.00243 0.00001 -0.00001 0.00001 0.00001 2.00244 A10 2.15458 -0.00000 -0.00001 0.00000 -0.00001 2.15457 A11 2.12615 -0.00001 0.00001 -0.00001 -0.00000 2.12614 A12 1.92466 0.00001 -0.00003 0.00004 0.00001 1.92466 A13 2.21332 -0.00001 -0.00007 -0.00002 -0.00008 2.21323 A14 2.14521 0.00001 0.00010 -0.00002 0.00007 2.14528 A15 1.96475 0.00000 0.00003 -0.00001 0.00002 1.96477 A16 1.87975 0.00000 0.00010 -0.00002 0.00008 1.87983 A17 1.89913 0.00000 -0.00014 0.00006 -0.00009 1.89904 A18 1.92863 0.00000 -0.00005 0.00006 0.00000 1.92864 A19 1.88143 -0.00001 0.00001 -0.00006 -0.00005 1.88138 A20 1.90964 0.00000 0.00006 -0.00002 0.00004 1.90968 A21 1.82712 -0.00001 0.00004 -0.00001 0.00003 1.82715 A22 1.96223 -0.00001 0.00005 -0.00006 -0.00001 1.96223 A23 1.94525 0.00000 0.00010 -0.00006 0.00004 1.94529 A24 1.95277 0.00001 -0.00002 0.00010 0.00008 1.95285 A25 1.90878 0.00001 -0.00000 0.00007 0.00007 1.90885 A26 1.86851 -0.00001 -0.00016 -0.00004 -0.00020 1.86830 A27 2.09674 -0.00003 0.00012 -0.00015 -0.00003 2.09671 A28 2.14585 0.00003 -0.00021 0.00017 -0.00004 2.14582 A29 2.04016 0.00000 0.00008 -0.00001 0.00007 2.04023 A30 2.06694 -0.00001 -0.00011 0.00002 -0.00009 2.06685 A31 2.14610 0.00001 0.00020 -0.00004 0.00016 2.14626 A32 2.06929 0.00000 -0.00010 0.00003 -0.00007 2.06921 A33 2.05376 -0.00000 0.00001 -0.00001 0.00000 2.05376 A34 2.08398 -0.00001 -0.00009 0.00002 -0.00007 2.08391 A35 2.14510 0.00001 0.00008 -0.00002 0.00006 2.14516 A36 2.08680 0.00000 -0.00001 0.00004 0.00003 2.08683 A37 2.06206 0.00001 0.00008 -0.00003 0.00005 2.06211 A38 2.13391 -0.00001 -0.00007 -0.00001 -0.00008 2.13383 A39 2.03216 -0.00001 -0.00001 -0.00004 -0.00005 2.03212 A40 2.02645 0.00003 -0.00003 0.00010 0.00007 2.02652 A41 2.06260 -0.00002 0.00008 -0.00011 -0.00004 2.06256 A42 2.19361 -0.00000 -0.00005 0.00002 -0.00003 2.19357 A43 2.23760 -0.00000 -0.00004 0.00003 -0.00001 2.23759 A44 2.03729 0.00000 0.00008 -0.00003 0.00005 2.03734 A45 2.00827 0.00000 -0.00004 -0.00000 -0.00004 2.00823 A46 1.95939 -0.00001 0.00011 -0.00009 0.00002 1.95942 A47 2.19518 0.00001 -0.00005 0.00006 0.00000 2.19518 A48 2.12752 0.00001 -0.00006 0.00003 -0.00003 2.12749 A49 1.95975 -0.00001 -0.00001 -0.00003 -0.00004 1.95971 A50 2.09652 0.00001 -0.00002 0.00002 -0.00000 2.09651 A51 2.22690 0.00000 0.00003 0.00001 0.00004 2.22695 A52 1.98762 0.00000 0.00002 -0.00003 -0.00001 1.98762 A53 2.11409 0.00000 -0.00007 0.00005 -0.00003 2.11406 A54 2.18143 -0.00001 0.00005 -0.00002 0.00003 2.18147 A55 2.11818 0.00001 -0.00001 0.00003 0.00002 2.11819 A56 2.08510 -0.00000 0.00003 -0.00001 0.00001 2.08511 A57 2.07991 -0.00001 -0.00002 -0.00001 -0.00003 2.07988 A58 2.10524 0.00000 0.00000 0.00001 0.00002 2.10526 A59 2.11131 -0.00000 -0.00001 0.00001 -0.00000 2.11131 A60 2.06661 -0.00000 0.00001 -0.00002 -0.00001 2.06659 A61 2.08975 0.00000 0.00002 -0.00002 0.00000 2.08975 A62 2.09713 0.00000 0.00000 0.00001 0.00001 2.09714 A63 2.09631 -0.00000 -0.00003 0.00001 -0.00001 2.09629 A64 2.09621 -0.00000 -0.00003 0.00001 -0.00002 2.09619 A65 2.09328 0.00000 0.00003 -0.00001 0.00003 2.09331 A66 2.09370 0.00000 -0.00000 -0.00001 -0.00001 2.09369 A67 2.08976 0.00000 0.00002 -0.00000 0.00002 2.08978 A68 2.09495 -0.00000 -0.00004 0.00002 -0.00002 2.09493 A69 2.09848 -0.00000 0.00001 -0.00001 -0.00000 2.09847 A70 2.10550 0.00000 -0.00000 0.00001 0.00000 2.10550 A71 2.08519 -0.00000 -0.00000 0.00000 -0.00000 2.08519 A72 2.09249 0.00000 0.00001 -0.00001 -0.00000 2.09249 A73 3.14237 0.00001 0.00024 -0.00025 -0.00001 3.14236 A74 3.14174 -0.00001 0.00067 -0.00053 0.00013 3.14188 D1 -0.00830 0.00000 -0.00005 0.00014 0.00010 -0.00820 D2 3.08349 -0.00000 0.00004 -0.00001 0.00003 3.08351 D3 0.00309 -0.00000 0.00009 -0.00016 -0.00007 0.00302 D4 3.13878 0.00000 0.00009 0.00003 0.00012 3.13889 D5 -2.81413 -0.00000 0.00103 -0.00035 0.00067 -2.81345 D6 -0.69056 0.00001 0.00106 -0.00027 0.00078 -0.68977 D7 1.40750 -0.00001 0.00095 -0.00041 0.00055 1.40805 D8 0.00204 -0.00000 0.00010 -0.00023 -0.00013 0.00191 D9 3.13584 0.00000 -0.00010 0.00014 0.00005 3.13589 D10 -0.00219 -0.00000 0.00002 -0.00004 -0.00001 -0.00220 D11 -3.14051 0.00000 -0.00011 0.00016 0.00006 -3.14045 D12 -0.00042 -0.00001 0.00018 -0.00040 -0.00021 -0.00063 D13 -3.13435 -0.00001 0.00023 -0.00033 -0.00010 -3.13445 D14 -0.00103 0.00001 -0.00018 0.00039 0.00022 -0.00081 D15 -3.13496 0.00000 0.00002 0.00002 0.00004 -3.13493 D16 0.00173 0.00000 -0.00014 0.00028 0.00015 0.00188 D17 3.14021 0.00000 -0.00001 0.00009 0.00008 3.14029 D18 3.13488 0.00000 -0.00018 0.00021 0.00002 3.13490 D19 -0.00983 0.00000 -0.00006 0.00002 -0.00004 -0.00988 D20 1.75717 0.00000 -0.00076 0.00004 -0.00072 1.75645 D21 -0.37321 -0.00000 -0.00077 -0.00001 -0.00079 -0.37399 D22 -2.44163 -0.00000 -0.00083 -0.00000 -0.00083 -2.44246 D23 -1.37509 0.00000 -0.00070 0.00012 -0.00058 -1.37567 D24 2.77772 0.00000 -0.00072 0.00007 -0.00065 2.77707 D25 0.70930 -0.00000 -0.00077 0.00008 -0.00070 0.70860 D26 0.01149 -0.00000 -0.00001 -0.00008 -0.00009 0.01140 D27 -3.08250 0.00000 -0.00009 0.00006 -0.00003 -3.08253 D28 -0.00928 -0.00000 0.00008 -0.00005 0.00004 -0.00924 D29 3.14147 0.00000 -0.00011 0.00006 -0.00004 3.14143 D30 1.14448 -0.00001 -0.00020 -0.00000 -0.00020 1.14429 D31 -0.98529 -0.00000 -0.00027 0.00002 -0.00025 -0.98554 D32 -3.05248 0.00000 -0.00006 -0.00003 -0.00009 -3.05257 D33 -3.03621 -0.00000 -0.00009 0.00000 -0.00009 -3.03630 D34 1.11721 0.00000 -0.00016 0.00002 -0.00014 1.11706 D35 -0.94999 0.00000 0.00004 -0.00003 0.00001 -0.94997 D36 -0.95016 -0.00000 -0.00004 -0.00002 -0.00007 -0.95023 D37 -3.07993 0.00000 -0.00011 -0.00001 -0.00012 -3.08005 D38 1.13606 0.00000 0.00010 -0.00006 0.00004 1.13610 D39 -0.02529 0.00000 -0.00002 0.00030 0.00028 -0.02501 D40 -3.13446 0.00000 0.00005 0.00012 0.00017 -3.13429 D41 2.02504 -0.00000 0.00005 0.00032 0.00037 2.02541 D42 -1.08413 -0.00000 0.00012 0.00014 0.00025 -1.08387 D43 -2.16717 0.00001 -0.00007 0.00044 0.00037 -2.16680 D44 1.00685 0.00001 0.00000 0.00026 0.00026 1.00711 D45 0.11413 0.00000 -0.00066 -0.00011 -0.00077 0.11337 D46 -3.03588 0.00000 -0.00062 0.00000 -0.00061 -3.03650 D47 -1.89768 0.00000 -0.00076 -0.00011 -0.00087 -1.89855 D48 1.23549 0.00000 -0.00072 -0.00000 -0.00072 1.23477 D49 2.26654 -0.00001 -0.00064 -0.00024 -0.00089 2.26565 D50 -0.88348 -0.00001 -0.00060 -0.00013 -0.00073 -0.88421 D51 -3.12556 0.00000 0.00002 -0.00008 -0.00006 -3.12562 D52 -0.02919 -0.00000 -0.00015 -0.00000 -0.00015 -0.02935 D53 -0.01448 0.00000 -0.00005 0.00010 0.00005 -0.01443 D54 3.08189 0.00000 -0.00023 0.00018 -0.00005 3.08184 D55 0.04909 -0.00000 0.00009 -0.00004 0.00004 0.04914 D56 -3.12835 -0.00000 -0.00002 0.00013 0.00011 -3.12824 D57 -3.06106 -0.00000 0.00016 -0.00022 -0.00006 -3.06112 D58 0.04468 -0.00000 0.00005 -0.00005 0.00000 0.04468 D59 3.13639 0.00000 -0.00015 0.00016 0.00002 3.13641 D60 -0.03412 0.00000 0.00002 -0.00009 -0.00007 -0.03418 D61 0.03800 0.00001 0.00001 0.00009 0.00010 0.03810 D62 -3.13251 0.00000 0.00018 -0.00016 0.00002 -3.13249 D63 -3.11493 -0.00000 0.00018 -0.00023 -0.00005 -3.11499 D64 0.05703 -0.00000 0.00019 -0.00018 0.00002 0.05705 D65 0.05605 -0.00000 0.00000 0.00003 0.00003 0.05608 D66 -3.05517 0.00000 0.00002 0.00008 0.00010 -3.05507 D67 -0.02644 0.00000 -0.00000 0.00003 0.00002 -0.02642 D68 3.08348 -0.00000 -0.00002 -0.00003 -0.00005 3.08343 D69 3.08132 0.00000 -0.00013 0.00016 0.00003 3.08135 D70 -0.02375 0.00000 -0.00002 -0.00002 -0.00004 -0.02379 D71 0.05406 0.00001 0.00015 0.00028 0.00043 0.05449 D72 3.14135 0.00001 0.00024 0.00011 0.00036 -3.14148 D73 -3.07923 0.00001 0.00010 0.00018 0.00028 -3.07895 D74 0.00807 0.00000 0.00020 0.00001 0.00021 0.00827 D75 0.00274 0.00000 -0.00012 0.00016 0.00004 0.00278 D76 3.13477 0.00000 0.00008 0.00005 0.00012 3.13489 D77 -3.13240 -0.00000 -0.00012 -0.00005 -0.00017 -3.13257 D78 -0.00037 -0.00000 0.00008 -0.00017 -0.00008 -0.00046 D79 -3.03464 -0.00001 -0.00194 -0.00027 -0.00220 -3.03685 D80 0.10512 -0.00001 -0.00185 -0.00029 -0.00214 0.10298 D81 0.11717 -0.00001 -0.00215 -0.00015 -0.00229 0.11487 D82 -3.02625 -0.00001 -0.00206 -0.00017 -0.00223 -3.02848 D83 3.14080 0.00000 0.00012 -0.00000 0.00011 3.14092 D84 0.00661 0.00000 0.00000 -0.00000 0.00000 0.00661 D85 0.00103 0.00000 0.00003 0.00002 0.00005 0.00108 D86 -3.13316 0.00000 -0.00008 0.00002 -0.00006 -3.13322 D87 3.14100 -0.00000 -0.00008 -0.00000 -0.00009 3.14091 D88 0.00219 -0.00000 -0.00012 0.00001 -0.00012 0.00207 D89 -0.00238 -0.00000 0.00000 -0.00003 -0.00002 -0.00241 D90 -3.14119 -0.00000 -0.00004 -0.00002 -0.00005 -3.14124 D91 0.00064 -0.00000 -0.00001 -0.00000 -0.00001 0.00063 D92 -3.13919 -0.00000 -0.00005 -0.00001 -0.00005 -3.13924 D93 3.13502 0.00000 0.00010 -0.00001 0.00009 3.13511 D94 -0.00480 -0.00000 0.00006 -0.00001 0.00005 -0.00475 D95 -0.00101 -0.00000 -0.00004 -0.00000 -0.00004 -0.00105 D96 3.14073 0.00000 -0.00009 0.00002 -0.00007 3.14066 D97 3.13882 -0.00000 -0.00000 -0.00000 -0.00001 3.13882 D98 -0.00263 0.00000 -0.00005 0.00002 -0.00003 -0.00266 D99 -0.00033 0.00000 0.00007 -0.00000 0.00006 -0.00026 D100 3.14099 0.00000 0.00006 0.00002 0.00008 3.14107 D101 3.14112 -0.00000 0.00011 -0.00002 0.00009 3.14121 D102 -0.00075 0.00000 0.00011 -0.00000 0.00011 -0.00064 D103 0.00203 0.00000 -0.00005 0.00002 -0.00003 0.00200 D104 3.14083 0.00000 -0.00001 0.00001 -0.00000 3.14083 D105 -3.13928 -0.00000 -0.00004 -0.00000 -0.00005 -3.13933 D106 -0.00048 -0.00000 -0.00000 -0.00001 -0.00002 -0.00050 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.010454 0.001800 NO RMS Displacement 0.001797 0.001200 NO Predicted change in Energy=-7.867365D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.107705 5.353384 7.709169 2 9 0 -0.397918 7.462232 1.390692 3 9 0 2.902470 10.178725 4.790070 4 8 0 2.644225 5.928368 5.019392 5 1 0 1.711777 5.727754 4.868580 6 7 0 5.330350 6.025114 1.719780 7 7 0 4.964126 8.098975 2.541244 8 7 0 4.766936 7.160694 3.509321 9 7 0 1.845048 7.740704 8.744186 10 7 0 0.009374 9.108137 16.008617 11 6 0 5.298115 7.369238 1.492552 12 6 0 4.989938 5.932909 2.994759 13 6 0 4.368573 7.534538 4.852742 14 6 0 2.838981 7.330953 5.103656 15 6 0 1.969062 8.117043 4.069712 16 6 0 1.142177 7.424705 3.175941 17 6 0 0.401297 8.155615 2.262147 18 6 0 0.412487 9.545679 2.219729 19 6 0 1.249252 10.254731 3.084148 20 6 0 1.995976 9.509804 3.956769 21 6 0 2.486722 7.849675 6.454434 22 6 0 2.142757 7.134759 7.576010 23 6 0 1.708407 5.515814 9.330073 24 6 0 1.608433 6.874842 9.726042 25 6 0 1.265284 7.336662 11.082757 26 6 0 1.136754 6.435348 12.150196 27 6 0 0.813899 6.887087 13.421569 28 6 0 0.613253 8.256843 13.642656 29 6 0 0.739914 9.167235 12.581680 30 6 0 1.064198 8.706555 11.315845 31 6 0 0.279224 8.727070 14.951004 32 1 0 5.531656 7.817175 0.538532 33 1 0 4.896469 5.028888 3.574596 34 1 0 1.087435 6.345283 3.140432 35 1 0 -0.260746 10.043375 1.525173 36 1 0 2.507312 8.925222 6.584100 37 1 0 1.554222 4.638763 9.940655 38 1 0 1.292907 5.374502 12.005065 39 1 0 0.718804 6.185445 14.239973 40 1 0 0.584261 10.224519 12.753594 41 1 0 1.161728 9.405728 10.496397 42 1 0 4.643186 8.574333 5.001262 43 1 0 4.908972 6.911575 5.565748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.116779 0.000000 3 F 5.695323 5.461472 0.000000 4 O 2.802385 4.977433 4.264365 0.000000 5 H 2.892379 4.422097 4.608151 0.965635 0.000000 6 N 6.834431 5.914952 5.707343 4.255827 4.805979 7 N 6.511902 5.520936 3.692290 4.029230 4.649404 8 N 5.289291 5.590638 3.771613 2.881812 3.637980 9 N 2.615252 7.693005 4.764149 4.218689 4.369216 10 N 9.347834 14.715931 11.634946 11.739525 11.765440 11 C 7.272462 5.697703 4.950349 4.643041 5.191710 12 C 5.555969 5.825878 5.060397 3.098633 3.781486 13 C 4.245955 5.891558 3.024089 2.362399 3.212987 14 C 3.351752 4.927561 2.865689 1.418547 1.973854 15 C 4.571945 3.634354 2.375015 2.479523 2.532408 16 C 5.076689 2.358054 3.645362 2.809535 2.463558 17 C 6.358803 1.370751 4.091362 4.194491 3.795440 18 C 7.112177 2.384285 3.634201 5.089569 4.825052 19 C 6.793450 3.657734 2.376779 4.940500 4.887909 20 C 5.600787 4.063008 1.401277 3.791579 3.900778 21 C 2.819483 5.840612 2.892650 2.403242 2.760076 22 C 1.786689 6.694807 4.195754 2.871088 3.081491 23 C 1.677245 8.441500 6.616657 4.430341 4.466525 24 C 2.575244 8.593517 6.078980 4.911337 4.992137 25 C 4.003019 9.834538 7.096168 6.375670 6.434589 26 C 4.672912 10.916805 8.444055 7.306015 7.338478 27 C 6.054559 12.105424 9.470996 8.652503 8.677779 28 C 6.772719 12.319274 9.343576 9.160094 9.197144 29 C 6.337008 11.377167 8.149168 8.444221 8.500968 30 C 5.033962 10.109144 6.937742 7.061171 7.131609 31 C 8.195686 13.635997 10.594022 10.585976 10.616185 32 H 8.319360 6.001001 5.528572 5.655347 6.140560 33 H 4.997720 6.222631 5.654576 2.822960 3.507859 34 H 4.785203 2.552536 4.550927 2.475460 1.938463 35 H 8.114640 2.588282 4.547945 6.130392 5.804637 36 H 3.766098 6.127984 2.223951 3.383517 3.714793 37 H 2.407604 9.213289 7.683585 5.202886 5.190055 38 H 4.372535 10.949084 8.816315 7.136698 7.157489 39 H 6.728504 12.960759 10.488819 9.422974 9.434960 40 H 7.176005 11.735010 8.294208 9.083955 9.146892 41 H 5.008493 9.440527 6.015802 6.654879 6.745544 42 H 4.912834 6.299660 2.376713 3.316218 4.088249 43 H 3.856075 6.774762 3.911777 2.528691 3.479875 6 7 8 9 10 6 N 0.000000 7 N 2.260491 0.000000 8 N 2.193042 1.362508 0.000000 9 N 8.027008 6.952230 6.023093 0.000000 10 N 15.555985 14.385344 13.515152 7.616530 0.000000 11 C 1.363576 1.320537 2.095948 8.040388 15.547047 12 C 1.322857 2.213184 1.349800 6.798115 14.291557 13 C 3.608160 2.452814 1.450253 4.642631 12.080248 14 C 4.400312 3.416439 2.507569 3.795952 11.405404 15 C 4.603977 3.362581 3.009442 4.691238 12.139196 16 C 4.649736 3.932528 3.649619 5.621320 12.992104 17 C 5.397106 4.571708 4.648022 6.653826 13.785005 18 C 6.068748 4.786831 5.129564 6.919443 13.801716 19 C 6.033781 4.329240 4.704034 6.221843 13.034335 20 C 5.316505 3.578277 3.660156 5.106060 12.221087 21 C 5.816544 4.638183 3.787844 2.380459 9.950045 22 C 6.759252 5.851385 4.839933 1.349234 8.919327 23 C 8.443601 7.959939 6.778007 2.304793 7.771387 24 C 8.869889 8.023746 6.978931 1.330318 6.856774 25 C 10.291271 9.339165 8.345626 2.443009 5.383264 26 C 11.249360 10.476086 9.400482 3.715715 4.827236 27 C 12.572715 11.707883 10.674924 4.865166 3.503305 28 C 13.014860 11.924612 11.006321 5.077276 2.585951 29 C 12.203520 10.945113 10.126738 4.240598 3.504437 30 C 10.838572 9.621446 8.777345 2.855876 4.826596 31 C 14.418035 13.279494 12.389722 6.476829 1.156104 32 H 2.155772 2.100561 3.137093 8.996092 16.476824 33 H 2.149665 3.240035 2.136735 6.587092 13.968853 34 H 4.485876 4.296883 3.786780 5.824365 13.205520 35 H 6.888007 5.666779 6.125706 7.864528 14.516122 36 H 6.327856 4.802427 4.204013 2.551010 9.751650 37 H 9.152262 8.851655 7.618643 3.337388 7.692985 38 H 11.068483 10.510210 9.350777 4.066584 5.622803 39 H 13.343436 12.591450 11.510229 5.821592 3.489057 40 H 12.724205 11.313410 10.598980 4.882036 3.488837 41 H 10.287611 8.913489 8.176609 2.511866 5.639242 42 H 4.211749 2.525996 2.059024 4.746999 11.954875 43 H 3.969236 3.249705 2.076325 4.491943 11.742422 11 12 13 14 15 11 C 0.000000 12 C 2.101104 0.000000 13 C 3.490307 2.530496 0.000000 14 C 4.369082 3.320933 1.563348 0.000000 15 C 4.275928 3.879647 2.590387 1.563246 0.000000 16 C 4.484271 4.130805 3.637768 2.569829 1.400677 17 C 5.018913 5.150997 4.778724 3.833608 2.393046 18 C 5.397689 5.882673 5.160239 4.371490 2.808267 19 C 5.220396 5.716543 4.500838 3.892831 2.461539 20 C 4.643113 4.762714 3.214601 2.602575 1.397591 21 C 5.723200 4.680752 2.491203 1.489214 2.454863 22 C 6.857093 5.526188 3.539813 2.575996 3.645432 23 C 8.817477 7.146931 5.585537 4.736615 5.874157 24 C 9.035958 7.591574 5.639382 4.805074 5.802343 25 C 10.403692 9.014394 6.962948 6.182734 7.091339 26 C 11.479304 9.945929 8.056407 7.304341 8.295483 27 C 12.753121 11.272450 9.299446 8.572376 9.502863 28 C 13.052233 11.744520 9.585757 8.872748 9.669489 29 C 12.123479 10.974180 8.693064 7.981156 8.664139 30 C 10.780146 9.609632 7.352838 6.605560 7.326168 31 C 14.427852 13.151045 10.959918 10.269945 11.028608 32 H 1.079511 3.142764 4.477170 5.322337 5.025060 33 H 3.158078 1.078054 2.861925 3.445401 4.283872 34 H 4.636143 3.926933 3.887441 2.809574 2.186313 35 H 6.168712 6.828272 6.228770 5.456288 3.893260 36 H 6.011116 5.291572 2.897567 2.200775 2.695368 37 H 9.635490 7.856490 6.495610 5.682873 6.836556 38 H 11.425130 9.755280 8.079678 7.338085 8.423096 39 H 13.596624 12.031675 10.161740 9.448789 10.427291 40 H 12.537308 11.535284 9.164086 8.483987 9.042617 41 H 10.115641 9.109898 6.755446 6.016604 6.604148 42 H 3.767257 3.335178 1.085654 2.193544 2.868421 43 H 4.117257 2.752149 1.090179 2.162006 3.512029 16 17 18 19 20 16 C 0.000000 17 C 1.384974 0.000000 18 C 2.438303 1.390757 0.000000 19 C 2.833538 2.408527 1.396478 0.000000 20 C 2.384596 2.692318 2.350752 1.368935 0.000000 21 C 3.568881 4.692320 5.011148 4.321394 3.038944 22 C 4.521708 5.684362 6.123407 5.541607 4.331430 23 C 6.468216 7.657197 8.275035 7.853645 6.701272 24 C 6.589656 7.668591 8.056574 7.461060 6.354347 25 C 7.908265 8.900580 9.173891 8.514290 7.485730 26 C 9.028627 10.063485 10.431341 9.838372 8.793337 27 C 10.264974 11.238866 11.520002 10.880847 9.892339 28 C 10.513056 11.382933 11.497159 10.764671 9.863987 29 C 9.574245 10.374527 10.374028 9.573150 8.722622 30 C 8.240586 9.094637 9.157957 8.378063 7.461194 31 C 11.878256 12.702306 12.758262 12.004040 11.154959 32 H 5.135901 5.422727 5.658625 5.546244 5.200996 33 H 4.471417 5.630765 6.507162 6.391570 5.351403 34 H 1.081393 2.125905 3.397909 3.913201 3.392056 35 H 3.398626 2.131917 1.087820 2.180634 3.360082 36 H 3.966193 4.868970 4.880675 3.949680 2.739720 37 H 7.327524 8.523906 9.219223 8.868134 7.728458 38 H 9.065290 10.171235 10.673643 10.168643 9.075797 39 H 11.141266 12.142928 12.484841 11.886669 10.882408 40 H 9.994081 10.695060 10.557113 9.692332 8.938002 41 H 7.583793 8.363248 8.311689 7.461227 6.593446 42 H 4.112238 5.066725 5.155507 4.244744 2.995628 43 H 4.490348 5.725430 6.192958 5.543337 4.221984 21 22 23 24 25 21 C 0.000000 22 C 1.373809 0.000000 23 C 3.784440 2.426186 0.000000 24 C 3.524927 2.230627 1.419065 0.000000 25 C 4.814195 3.620497 2.565882 1.473670 0.000000 26 C 6.021996 4.735439 3.020831 2.508417 1.402965 27 C 7.229514 5.999813 4.406912 3.779993 2.424027 28 C 7.439503 6.356307 5.225991 4.270852 2.797313 29 C 6.506186 5.581725 4.984356 3.763517 2.423589 30 C 5.137231 4.197642 3.813021 2.485727 1.404055 31 C 8.822391 7.771663 6.629450 5.700682 4.227160 32 H 6.653613 7.840691 9.859243 10.034441 11.384793 33 H 4.696509 5.294237 6.597451 7.215194 8.653544 34 H 3.899206 4.627238 6.275769 6.627377 8.005934 35 H 6.054627 7.130884 9.235412 8.988197 10.049999 36 H 1.083530 2.079073 4.450021 3.857959 4.929917 37 H 4.830451 3.488254 1.079723 2.247008 2.943899 38 H 6.193641 4.841206 2.710755 2.746730 2.168292 39 H 8.155355 6.880206 5.053201 4.652126 3.404695 40 H 6.995617 6.227591 5.929258 4.629831 3.405173 41 H 4.529280 3.827319 4.097634 2.682979 2.153039 42 H 2.699477 3.867021 6.058554 5.866988 7.065879 43 H 2.745377 3.426794 5.134385 5.310646 6.625297 26 27 28 29 30 26 C 0.000000 27 C 1.387333 0.000000 28 C 2.412330 1.401917 0.000000 29 C 2.794078 2.431042 1.403754 0.000000 30 C 2.420699 2.794134 2.412393 1.385541 0.000000 31 C 3.719123 2.451650 1.429847 2.453503 3.719003 32 H 12.492211 13.751179 14.003644 13.031534 11.700413 33 H 9.468606 10.820497 11.407518 10.748509 9.388210 34 H 9.010348 10.299036 10.685299 9.860089 8.509614 35 H 11.307607 12.354807 12.279616 11.136215 9.969946 36 H 6.249746 7.332982 7.338761 6.257255 4.951748 37 H 2.878205 4.209489 5.261249 5.305202 4.321828 38 H 1.082054 2.126933 3.384010 3.875966 3.410265 39 H 2.145764 1.082187 2.158383 3.411957 3.876314 40 H 3.876488 3.411360 2.159403 1.082419 2.145152 41 H 3.399828 3.875715 3.394069 2.140844 1.081596 42 H 8.244851 9.402755 9.540170 8.546918 7.259518 43 H 7.603379 8.859128 9.246588 8.467134 7.146178 31 32 33 34 35 31 C 0.000000 32 H 15.366695 0.000000 33 H 12.822565 4.170814 0.000000 34 H 12.075418 5.356067 4.053410 0.000000 35 H 13.501006 6.283418 7.479444 4.254708 0.000000 36 H 8.660759 6.850059 5.472349 4.531113 5.874108 37 H 6.591166 10.692156 7.200662 7.026601 10.164855 38 H 4.576661 12.466556 9.174853 8.919997 11.577580 39 H 2.675566 14.613540 11.512636 11.106810 13.323261 40 H 2.676568 13.397005 11.394899 10.378561 11.261629 41 H 4.591614 10.989943 9.000908 7.967563 9.105651 42 H 10.865766 4.612876 3.830106 4.590721 6.187877 43 H 10.621376 5.145944 2.740319 4.561468 7.270516 36 37 38 39 40 36 H 0.000000 37 H 5.527077 0.000000 38 H 6.593122 2.207122 0.000000 39 H 8.325715 4.644812 2.445820 0.000000 40 H 6.591582 6.328832 4.958341 4.305989 0.000000 41 H 4.165039 4.815273 4.306283 4.957899 2.469580 42 H 2.681502 7.030506 8.397414 10.318010 8.904866 43 H 3.295419 5.963207 7.543429 9.660587 9.019083 41 42 43 41 H 0.000000 42 H 6.558069 0.000000 43 H 6.676372 1.775966 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3069848 0.0580020 0.0547576 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.5675295673 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.20D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.37D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-49845.chk" B after Tr= 0.001896 -0.001114 0.000641 Rot= 1.000000 0.000019 -0.000007 -0.000074 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 982 542. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3235 1005. Error on total polarization charges = 0.02607 SCF Done: E(RB3LYP) = -1755.13511624 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0034 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 -0.000000465 0.000000788 0.000002405 2 9 -0.000014008 -0.000002807 -0.000005480 3 9 0.000004097 0.000014019 0.000000824 4 8 0.000000245 0.000011643 -0.000014605 5 1 -0.000003588 -0.000000791 0.000006350 6 7 0.000001948 0.000001884 0.000009345 7 7 0.000014421 0.000013852 0.000012793 8 7 -0.000019123 0.000003805 -0.000002063 9 7 -0.000006913 -0.000014989 0.000006537 10 7 -0.000010572 -0.000000472 0.000003296 11 6 -0.000015109 -0.000017923 -0.000001213 12 6 0.000008525 -0.000004639 -0.000018321 13 6 -0.000002835 0.000001494 -0.000009266 14 6 0.000046659 -0.000032998 -0.000011889 15 6 -0.000012492 0.000030609 0.000000577 16 6 -0.000016699 -0.000005190 -0.000010044 17 6 0.000020420 -0.000003776 0.000015745 18 6 0.000000408 0.000023010 0.000000007 19 6 0.000006332 -0.000002647 0.000000793 20 6 -0.000015202 -0.000008341 -0.000002881 21 6 -0.000013822 0.000018648 0.000023684 22 6 -0.000005831 0.000004782 -0.000014325 23 6 -0.000005027 0.000000164 0.000012235 24 6 0.000007789 0.000001707 -0.000025165 25 6 -0.000002400 -0.000013497 0.000005379 26 6 -0.000003354 -0.000001789 0.000005852 27 6 0.000000521 -0.000012336 -0.000000592 28 6 -0.000010874 0.000005863 0.000006325 29 6 0.000000957 -0.000002928 -0.000004014 30 6 0.000004312 0.000006433 0.000007685 31 6 0.000028484 -0.000012280 -0.000003859 32 1 -0.000002745 0.000002938 0.000003821 33 1 -0.000002622 0.000002040 -0.000005092 34 1 0.000002363 0.000009764 0.000001741 35 1 0.000007129 0.000001541 0.000006640 36 1 0.000005041 -0.000006906 -0.000002752 37 1 0.000002276 0.000003696 -0.000001831 38 1 -0.000001004 0.000002106 0.000001711 39 1 -0.000000095 -0.000001807 -0.000002823 40 1 0.000004082 -0.000004203 0.000000441 41 1 0.000002951 -0.000003235 0.000001744 42 1 0.000001514 -0.000005752 -0.000002241 43 1 -0.000005695 -0.000001483 0.000002524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046659 RMS 0.000010559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024939 RMS 0.000006024 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -5.87D-08 DEPred=-7.87D-08 R= 7.46D-01 Trust test= 7.46D-01 RLast= 5.44D-03 DXMaxT set to 4.01D-01 ITU= 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00163 0.00346 0.00710 0.00938 0.01054 Eigenvalues --- 0.01124 0.01451 0.01514 0.01630 0.01705 Eigenvalues --- 0.01758 0.01779 0.01955 0.02044 0.02048 Eigenvalues --- 0.02053 0.02113 0.02118 0.02136 0.02148 Eigenvalues --- 0.02155 0.02157 0.02187 0.02189 0.02192 Eigenvalues --- 0.02282 0.02285 0.02325 0.02392 0.02441 Eigenvalues --- 0.02467 0.02505 0.03032 0.03568 0.04225 Eigenvalues --- 0.04928 0.05460 0.06525 0.06910 0.07258 Eigenvalues --- 0.07836 0.08670 0.09439 0.12045 0.13114 Eigenvalues --- 0.15759 0.15834 0.15956 0.16000 0.16000 Eigenvalues --- 0.16002 0.16011 0.16024 0.16051 0.16087 Eigenvalues --- 0.16300 0.17853 0.19000 0.21722 0.22042 Eigenvalues --- 0.22205 0.22991 0.23157 0.23290 0.23668 Eigenvalues --- 0.23861 0.23991 0.24548 0.24892 0.24969 Eigenvalues --- 0.25071 0.25142 0.25375 0.25780 0.26310 Eigenvalues --- 0.26671 0.27404 0.28527 0.32336 0.32967 Eigenvalues --- 0.33963 0.34615 0.35141 0.35180 0.35306 Eigenvalues --- 0.35418 0.35529 0.35545 0.35638 0.35697 Eigenvalues --- 0.35972 0.36092 0.36126 0.36719 0.37610 Eigenvalues --- 0.38857 0.40415 0.41179 0.41406 0.42185 Eigenvalues --- 0.42325 0.43486 0.43900 0.45111 0.45396 Eigenvalues --- 0.45467 0.46069 0.46417 0.47096 0.48023 Eigenvalues --- 0.48163 0.48815 0.50252 0.50924 0.51691 Eigenvalues --- 0.52873 0.53992 0.54244 0.54814 0.55778 Eigenvalues --- 0.59815 0.64097 1.31046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.30427822D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58040 -0.56920 0.09101 -0.10222 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00130952 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37635 0.00000 -0.00009 0.00001 -0.00008 3.37627 R2 3.16953 0.00000 0.00005 -0.00000 0.00005 3.16958 R3 2.59034 0.00002 0.00000 0.00003 0.00003 2.59037 R4 2.64803 0.00001 -0.00012 0.00001 -0.00011 2.64792 R5 1.82479 0.00000 -0.00001 0.00000 -0.00001 1.82478 R6 2.68066 -0.00001 -0.00010 -0.00001 -0.00011 2.68055 R7 2.57679 -0.00001 -0.00002 -0.00001 -0.00002 2.57676 R8 2.49984 -0.00002 0.00001 -0.00002 -0.00000 2.49984 R9 2.57477 -0.00001 -0.00001 -0.00000 -0.00001 2.57475 R10 2.49545 0.00000 0.00001 0.00000 0.00001 2.49547 R11 2.55075 0.00001 -0.00001 0.00001 0.00000 2.55075 R12 2.74058 -0.00001 -0.00000 -0.00001 -0.00001 2.74057 R13 2.54968 0.00000 0.00001 -0.00000 0.00001 2.54970 R14 2.51394 -0.00001 0.00002 -0.00001 0.00001 2.51394 R15 2.18472 0.00001 -0.00001 0.00001 -0.00000 2.18472 R16 2.03998 -0.00000 0.00001 -0.00001 -0.00000 2.03998 R17 2.03723 -0.00000 0.00001 -0.00001 -0.00000 2.03723 R18 2.95430 -0.00001 0.00004 -0.00005 -0.00001 2.95429 R19 2.05159 -0.00000 -0.00000 -0.00001 -0.00001 2.05157 R20 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R21 2.95411 0.00002 0.00006 0.00006 0.00013 2.95423 R22 2.81421 0.00002 -0.00005 0.00005 -0.00000 2.81421 R23 2.64690 0.00001 0.00003 0.00001 0.00004 2.64694 R24 2.64106 0.00000 -0.00001 -0.00001 -0.00003 2.64104 R25 2.61722 -0.00001 -0.00001 -0.00002 -0.00003 2.61719 R26 2.04354 -0.00001 0.00001 -0.00002 -0.00000 2.04353 R27 2.62815 0.00001 -0.00002 0.00002 -0.00000 2.62815 R28 2.63896 -0.00001 -0.00001 -0.00001 -0.00001 2.63895 R29 2.05568 -0.00001 0.00001 -0.00002 -0.00001 2.05567 R30 2.58691 -0.00001 0.00008 -0.00001 0.00007 2.58698 R31 2.59612 0.00000 0.00003 0.00000 0.00004 2.59616 R32 2.04758 -0.00001 0.00000 -0.00001 -0.00001 2.04757 R33 2.68164 -0.00001 0.00001 -0.00002 -0.00002 2.68162 R34 2.04038 -0.00000 0.00000 -0.00001 -0.00001 2.04037 R35 2.78483 0.00001 -0.00000 0.00002 0.00002 2.78485 R36 2.65122 0.00000 0.00001 0.00000 0.00002 2.65124 R37 2.65328 0.00000 -0.00000 0.00000 0.00000 2.65328 R38 2.62168 -0.00000 -0.00001 -0.00000 -0.00001 2.62167 R39 2.04479 -0.00000 0.00001 -0.00001 -0.00000 2.04478 R40 2.64924 0.00000 -0.00000 0.00001 0.00000 2.64924 R41 2.04504 -0.00000 0.00001 -0.00001 0.00000 2.04504 R42 2.65271 0.00000 -0.00001 0.00000 -0.00001 2.65270 R43 2.70202 -0.00001 0.00001 -0.00002 -0.00000 2.70202 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04548 -0.00000 0.00001 -0.00001 0.00000 2.04548 R46 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 A1 1.55094 0.00000 0.00001 0.00001 0.00002 1.55095 A2 1.92545 0.00000 0.00005 0.00001 0.00006 1.92552 A3 1.79593 -0.00000 -0.00001 -0.00000 -0.00001 1.79592 A4 1.79292 -0.00001 -0.00000 -0.00002 -0.00003 1.79289 A5 1.90882 0.00000 0.00000 0.00001 0.00002 1.90884 A6 2.11813 -0.00001 0.00003 -0.00003 -0.00000 2.11813 A7 2.25621 0.00001 -0.00004 0.00002 -0.00002 2.25619 A8 1.96704 0.00001 -0.00001 0.00001 -0.00000 1.96704 A9 2.00244 0.00001 0.00001 0.00002 0.00002 2.00246 A10 2.15457 -0.00000 -0.00000 0.00001 0.00000 2.15458 A11 2.12614 -0.00001 0.00000 -0.00003 -0.00003 2.12612 A12 1.92466 0.00000 0.00000 -0.00001 -0.00001 1.92466 A13 2.21323 -0.00000 -0.00005 0.00001 -0.00005 2.21319 A14 2.14528 0.00000 0.00005 0.00000 0.00005 2.14533 A15 1.96477 -0.00000 0.00001 -0.00000 0.00001 1.96477 A16 1.87983 -0.00000 0.00005 -0.00003 0.00002 1.87985 A17 1.89904 0.00000 -0.00006 0.00004 -0.00002 1.89902 A18 1.92864 0.00000 -0.00001 0.00002 0.00001 1.92865 A19 1.88138 -0.00001 -0.00002 -0.00003 -0.00005 1.88133 A20 1.90968 0.00000 0.00003 -0.00000 0.00003 1.90971 A21 1.82715 -0.00001 0.00002 -0.00001 0.00001 1.82715 A22 1.96223 -0.00000 -0.00001 -0.00002 -0.00003 1.96220 A23 1.94529 0.00000 0.00004 0.00004 0.00008 1.94538 A24 1.95285 0.00001 0.00004 0.00005 0.00009 1.95294 A25 1.90885 0.00001 0.00004 0.00007 0.00011 1.90897 A26 1.86830 -0.00001 -0.00013 -0.00012 -0.00024 1.86806 A27 2.09671 -0.00002 -0.00001 -0.00006 -0.00007 2.09665 A28 2.14582 0.00002 -0.00003 0.00005 0.00002 2.14583 A29 2.04023 -0.00000 0.00005 0.00000 0.00005 2.04028 A30 2.06685 0.00000 -0.00006 0.00001 -0.00005 2.06680 A31 2.14626 -0.00000 0.00010 -0.00004 0.00007 2.14633 A32 2.06921 0.00000 -0.00005 0.00003 -0.00002 2.06919 A33 2.05376 -0.00000 0.00000 0.00000 0.00001 2.05377 A34 2.08391 0.00000 -0.00005 0.00001 -0.00004 2.08387 A35 2.14516 -0.00000 0.00004 -0.00001 0.00003 2.14519 A36 2.08683 -0.00000 0.00002 -0.00000 0.00001 2.08684 A37 2.06211 0.00000 0.00003 -0.00001 0.00002 2.06213 A38 2.13383 -0.00000 -0.00005 0.00001 -0.00004 2.13379 A39 2.03212 0.00000 -0.00002 0.00001 -0.00001 2.03211 A40 2.02652 0.00002 0.00004 0.00002 0.00006 2.02659 A41 2.06256 -0.00001 -0.00001 -0.00002 -0.00003 2.06252 A42 2.19357 -0.00000 -0.00002 -0.00001 -0.00003 2.19354 A43 2.23759 0.00000 -0.00001 0.00001 0.00001 2.23760 A44 2.03734 -0.00000 0.00003 -0.00003 0.00000 2.03735 A45 2.00823 0.00000 -0.00003 0.00002 -0.00001 2.00822 A46 1.95942 -0.00001 0.00002 -0.00002 0.00001 1.95942 A47 2.19518 0.00001 -0.00000 0.00002 0.00002 2.19520 A48 2.12749 0.00000 -0.00002 -0.00000 -0.00002 2.12746 A49 1.95971 -0.00000 -0.00002 -0.00001 -0.00003 1.95968 A50 2.09651 0.00000 -0.00000 0.00001 0.00000 2.09652 A51 2.22695 -0.00000 0.00003 -0.00000 0.00003 2.22697 A52 1.98762 0.00000 -0.00000 0.00001 0.00001 1.98763 A53 2.11406 0.00001 -0.00002 0.00002 -0.00001 2.11405 A54 2.18147 -0.00001 0.00002 -0.00003 -0.00000 2.18146 A55 2.11819 0.00001 0.00001 0.00003 0.00003 2.11823 A56 2.08511 -0.00000 0.00001 -0.00002 -0.00001 2.08511 A57 2.07988 -0.00000 -0.00002 -0.00001 -0.00003 2.07985 A58 2.10526 0.00000 0.00001 0.00001 0.00002 2.10528 A59 2.11131 0.00000 -0.00000 0.00001 0.00000 2.11131 A60 2.06659 -0.00000 -0.00001 -0.00001 -0.00002 2.06657 A61 2.08975 -0.00000 0.00000 -0.00000 0.00000 2.08976 A62 2.09714 0.00000 0.00001 -0.00000 0.00000 2.09714 A63 2.09629 0.00000 -0.00001 0.00000 -0.00001 2.09628 A64 2.09619 -0.00000 -0.00001 -0.00000 -0.00001 2.09618 A65 2.09331 -0.00000 0.00002 -0.00000 0.00001 2.09332 A66 2.09369 0.00000 -0.00001 0.00001 0.00000 2.09369 A67 2.08978 0.00000 0.00001 0.00000 0.00001 2.08979 A68 2.09493 0.00000 -0.00001 0.00001 -0.00001 2.09493 A69 2.09847 -0.00000 0.00000 -0.00001 -0.00001 2.09847 A70 2.10550 0.00000 0.00000 0.00001 0.00001 2.10551 A71 2.08519 -0.00000 -0.00000 -0.00001 -0.00001 2.08518 A72 2.09249 0.00000 -0.00000 0.00000 0.00000 2.09249 A73 3.14236 0.00001 -0.00003 0.00008 0.00005 3.14241 A74 3.14188 -0.00002 0.00025 -0.00047 -0.00021 3.14166 D1 -0.00820 -0.00000 0.00005 -0.00010 -0.00005 -0.00825 D2 3.08351 -0.00000 0.00002 -0.00014 -0.00012 3.08339 D3 0.00302 0.00000 -0.00004 0.00012 0.00009 0.00311 D4 3.13889 0.00000 0.00007 0.00008 0.00015 3.13905 D5 -2.81345 -0.00000 0.00049 -0.00043 0.00006 -2.81340 D6 -0.68977 0.00000 0.00055 -0.00040 0.00015 -0.68962 D7 1.40805 -0.00001 0.00041 -0.00054 -0.00013 1.40792 D8 0.00191 0.00001 -0.00007 0.00033 0.00025 0.00216 D9 3.13589 -0.00000 0.00002 -0.00008 -0.00006 3.13583 D10 -0.00220 -0.00000 -0.00001 -0.00003 -0.00004 -0.00225 D11 -3.14045 -0.00000 0.00003 -0.00013 -0.00010 -3.14055 D12 -0.00063 0.00001 -0.00013 0.00042 0.00030 -0.00033 D13 -3.13445 0.00000 -0.00005 0.00022 0.00017 -3.13428 D14 -0.00081 -0.00001 0.00013 -0.00047 -0.00034 -0.00115 D15 -3.13493 -0.00000 0.00003 -0.00007 -0.00004 -3.13496 D16 0.00188 -0.00000 0.00009 -0.00025 -0.00016 0.00172 D17 3.14029 -0.00000 0.00005 -0.00016 -0.00011 3.14018 D18 3.13490 -0.00000 0.00001 -0.00003 -0.00002 3.13488 D19 -0.00988 0.00000 -0.00003 0.00006 0.00003 -0.00985 D20 1.75645 0.00000 -0.00049 0.00025 -0.00024 1.75621 D21 -0.37399 0.00000 -0.00052 0.00024 -0.00028 -0.37427 D22 -2.44246 0.00000 -0.00055 0.00024 -0.00031 -2.44277 D23 -1.37567 0.00000 -0.00039 -0.00000 -0.00039 -1.37606 D24 2.77707 -0.00000 -0.00042 -0.00001 -0.00043 2.77664 D25 0.70860 -0.00000 -0.00046 -0.00001 -0.00047 0.70814 D26 0.01140 -0.00000 -0.00006 0.00005 -0.00001 0.01140 D27 -3.08253 0.00000 -0.00003 0.00009 0.00006 -3.08247 D28 -0.00924 0.00000 0.00003 0.00004 0.00007 -0.00917 D29 3.14143 0.00000 -0.00003 0.00004 0.00001 3.14144 D30 1.14429 -0.00000 -0.00006 0.00007 0.00001 1.14429 D31 -0.98554 -0.00000 -0.00009 0.00008 -0.00001 -0.98555 D32 -3.05257 0.00000 0.00002 0.00015 0.00016 -3.05241 D33 -3.03630 -0.00000 0.00000 0.00004 0.00005 -3.03625 D34 1.11706 -0.00000 -0.00002 0.00005 0.00003 1.11709 D35 -0.94997 0.00000 0.00008 0.00013 0.00020 -0.94977 D36 -0.95023 -0.00000 0.00002 0.00004 0.00006 -0.95017 D37 -3.08005 -0.00000 -0.00001 0.00005 0.00004 -3.08001 D38 1.13610 0.00000 0.00010 0.00012 0.00022 1.13632 D39 -0.02501 0.00000 0.00015 0.00023 0.00038 -0.02464 D40 -3.13429 0.00000 0.00008 0.00020 0.00028 -3.13401 D41 2.02541 -0.00000 0.00020 0.00023 0.00042 2.02583 D42 -1.08387 -0.00000 0.00013 0.00020 0.00033 -1.08354 D43 -2.16680 0.00001 0.00019 0.00027 0.00046 -2.16634 D44 1.00711 0.00001 0.00012 0.00024 0.00037 1.00747 D45 0.11337 0.00000 -0.00048 -0.00006 -0.00054 0.11283 D46 -3.03650 0.00000 -0.00039 0.00006 -0.00033 -3.03683 D47 -1.89855 0.00000 -0.00055 -0.00011 -0.00066 -1.89921 D48 1.23477 0.00000 -0.00046 0.00001 -0.00046 1.23432 D49 2.26565 -0.00001 -0.00055 -0.00014 -0.00069 2.26496 D50 -0.88421 -0.00001 -0.00046 -0.00002 -0.00048 -0.88470 D51 -3.12562 0.00000 -0.00003 0.00006 0.00003 -3.12559 D52 -0.02935 0.00000 -0.00010 0.00004 -0.00006 -0.02940 D53 -0.01443 0.00000 0.00003 0.00009 0.00012 -0.01431 D54 3.08184 0.00000 -0.00004 0.00007 0.00003 3.08187 D55 0.04914 0.00000 0.00003 -0.00004 -0.00001 0.04913 D56 -3.12824 -0.00000 0.00007 -0.00014 -0.00007 -3.12832 D57 -3.06112 0.00000 -0.00003 -0.00007 -0.00010 -3.06122 D58 0.04468 -0.00000 0.00000 -0.00016 -0.00016 0.04452 D59 3.13641 0.00000 -0.00001 0.00005 0.00004 3.13644 D60 -0.03418 0.00000 -0.00004 0.00002 -0.00001 -0.03420 D61 0.03810 0.00000 0.00005 0.00007 0.00012 0.03822 D62 -3.13249 0.00000 0.00002 0.00004 0.00007 -3.13242 D63 -3.11499 -0.00000 -0.00001 -0.00010 -0.00011 -3.11510 D64 0.05705 -0.00000 0.00004 -0.00006 -0.00003 0.05702 D65 0.05608 -0.00000 0.00001 -0.00008 -0.00006 0.05602 D66 -3.05507 -0.00000 0.00006 -0.00004 0.00002 -3.05504 D67 -0.02642 -0.00000 0.00002 0.00001 0.00003 -0.02639 D68 3.08343 -0.00000 -0.00003 -0.00003 -0.00006 3.08337 D69 3.08135 -0.00000 0.00001 0.00002 0.00003 3.08137 D70 -0.02379 0.00000 -0.00002 0.00011 0.00009 -0.02370 D71 0.05449 0.00001 0.00025 0.00022 0.00047 0.05496 D72 -3.14148 0.00000 0.00022 0.00018 0.00040 -3.14108 D73 -3.07895 0.00000 0.00017 0.00011 0.00027 -3.07868 D74 0.00827 0.00000 0.00013 0.00006 0.00019 0.00846 D75 0.00278 -0.00000 0.00001 -0.00013 -0.00011 0.00267 D76 3.13489 -0.00000 0.00008 -0.00013 -0.00005 3.13485 D77 -3.13257 -0.00000 -0.00010 -0.00008 -0.00018 -3.13275 D78 -0.00046 -0.00000 -0.00004 -0.00008 -0.00012 -0.00058 D79 -3.03685 -0.00000 -0.00141 -0.00012 -0.00153 -3.03838 D80 0.10298 -0.00000 -0.00136 -0.00012 -0.00148 0.10150 D81 0.11487 -0.00000 -0.00148 -0.00012 -0.00160 0.11327 D82 -3.02848 -0.00000 -0.00143 -0.00012 -0.00155 -3.03004 D83 3.14092 0.00000 0.00007 0.00003 0.00010 3.14102 D84 0.00661 0.00000 0.00000 0.00002 0.00003 0.00664 D85 0.00108 0.00000 0.00003 0.00002 0.00005 0.00113 D86 -3.13322 0.00000 -0.00004 0.00002 -0.00002 -3.13324 D87 3.14091 -0.00000 -0.00006 -0.00002 -0.00008 3.14083 D88 0.00207 -0.00000 -0.00008 -0.00002 -0.00009 0.00198 D89 -0.00241 -0.00000 -0.00001 -0.00002 -0.00003 -0.00244 D90 -3.14124 -0.00000 -0.00003 -0.00001 -0.00005 -3.14129 D91 0.00063 -0.00000 -0.00001 -0.00002 -0.00003 0.00060 D92 -3.13924 -0.00000 -0.00003 -0.00001 -0.00005 -3.13928 D93 3.13511 -0.00000 0.00006 -0.00001 0.00005 3.13516 D94 -0.00475 -0.00000 0.00004 -0.00001 0.00003 -0.00472 D95 -0.00105 0.00000 -0.00003 0.00001 -0.00002 -0.00107 D96 3.14066 0.00000 -0.00005 0.00002 -0.00004 3.14063 D97 3.13882 0.00000 -0.00000 0.00000 -0.00000 3.13881 D98 -0.00266 0.00000 -0.00003 0.00001 -0.00001 -0.00267 D99 -0.00026 -0.00000 0.00004 -0.00000 0.00004 -0.00022 D100 3.14107 0.00000 0.00005 0.00001 0.00006 3.14113 D101 3.14121 -0.00000 0.00007 -0.00001 0.00005 3.14127 D102 -0.00064 -0.00000 0.00007 -0.00000 0.00007 -0.00057 D103 0.00200 0.00000 -0.00002 0.00001 -0.00001 0.00199 D104 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14083 D105 -3.13933 -0.00000 -0.00003 -0.00000 -0.00003 -3.13936 D106 -0.00050 -0.00000 -0.00001 -0.00001 -0.00002 -0.00052 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007424 0.001800 NO RMS Displacement 0.001310 0.001200 NO Predicted change in Energy=-4.128213D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.108417 5.353295 7.709275 2 9 0 -0.399411 7.461628 1.392714 3 9 0 2.902979 10.178648 4.789693 4 8 0 2.645272 5.928261 5.019411 5 1 0 1.712831 5.727445 4.868847 6 7 0 5.330483 6.025658 1.718982 7 7 0 4.963704 8.099377 2.540588 8 7 0 4.767263 7.161009 3.508722 9 7 0 1.845520 7.740623 8.744145 10 7 0 0.007775 9.108495 16.007980 11 6 0 5.297358 7.369741 1.491711 12 6 0 4.990698 5.933320 2.994116 13 6 0 4.369282 7.534675 4.852299 14 6 0 2.839816 7.330811 5.103708 15 6 0 1.969263 8.116835 4.070145 16 6 0 1.141800 7.424324 3.177011 17 6 0 0.400421 8.155111 2.263548 18 6 0 0.411633 9.545167 2.220856 19 6 0 1.248873 10.254372 3.084677 20 6 0 1.996090 9.509571 3.957041 21 6 0 2.487716 7.849528 6.454528 22 6 0 2.143466 7.134624 7.576050 23 6 0 1.708875 5.515761 9.330142 24 6 0 1.608721 6.874800 9.725995 25 6 0 1.265287 7.336686 11.082626 26 6 0 1.134763 6.435255 12.149734 27 6 0 0.811553 6.887059 13.420986 28 6 0 0.612577 8.257022 13.642321 29 6 0 0.741292 9.167535 12.581704 30 6 0 1.065894 8.706784 11.315977 31 6 0 0.278145 8.727329 14.950538 32 1 0 5.530256 7.817781 0.537582 33 1 0 4.897948 5.029244 3.573980 34 1 0 1.087010 6.344901 3.141658 35 1 0 -0.262004 10.042774 1.526635 36 1 0 2.508498 8.925060 6.584250 37 1 0 1.554754 4.638728 9.940760 38 1 0 1.289552 5.374234 12.004425 39 1 0 0.714876 6.185311 14.239115 40 1 0 0.586983 10.224985 12.753811 41 1 0 1.165004 9.406062 10.496809 42 1 0 4.643789 8.574487 5.000846 43 1 0 4.909978 6.911684 5.565058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115702 0.000000 3 F 5.695552 5.461451 0.000000 4 O 2.802529 4.977373 4.264384 0.000000 5 H 2.892146 4.421816 4.608245 0.965631 0.000000 6 N 6.835012 5.916092 5.706957 4.255899 4.806036 7 N 6.512216 5.521535 3.691670 4.029074 4.649196 8 N 5.289795 5.591278 3.771284 2.881787 3.637939 9 N 2.615226 7.691625 4.764439 4.218757 4.369031 10 N 9.347872 14.713394 11.635180 11.739631 11.765161 11 C 7.272792 5.698370 4.949716 4.642854 5.191437 12 C 5.556681 5.826963 5.060185 3.098849 3.781721 13 C 4.246439 5.891901 3.023997 2.362351 3.212956 14 C 3.351790 4.927594 2.865792 1.418486 1.973839 15 C 4.571628 3.634357 2.375004 2.479506 2.532364 16 C 5.075917 2.358058 3.645380 2.809461 2.463288 17 C 6.357937 1.370767 4.091321 4.194401 3.795203 18 C 7.111512 2.384270 3.634148 5.089505 4.824932 19 C 6.793105 3.657732 2.376737 4.940483 4.887903 20 C 5.600580 4.063037 1.401221 3.791550 3.900782 21 C 2.819474 5.840200 2.892909 2.403259 2.760085 22 C 1.786647 6.693788 4.196038 2.871155 3.081323 23 C 1.677271 8.440026 6.616954 4.430508 4.466317 24 C 2.575234 8.591887 6.079276 4.911447 4.991908 25 C 4.003024 9.832661 7.096463 6.375783 6.434362 26 C 4.672934 10.914239 8.444512 7.306175 7.338016 27 C 6.054579 12.102722 9.471422 8.652646 8.677332 28 C 6.772754 12.317047 9.343855 9.160216 9.196911 29 C 6.337035 11.375624 8.149274 8.444307 8.500958 30 C 5.033988 10.107852 6.937842 7.061259 7.131653 31 C 8.195723 13.633622 10.594284 10.586093 10.615937 32 H 8.319606 6.001588 5.527813 5.655104 6.140203 33 H 4.998716 6.223860 5.654575 2.823482 3.508437 34 H 4.784316 2.552515 4.550976 2.475424 1.938062 35 H 8.113886 2.588268 4.547871 6.130331 5.804517 36 H 3.766065 6.127774 2.224305 3.383524 3.714894 37 H 2.407628 9.211765 7.683874 5.203057 5.189855 38 H 4.372562 10.946151 8.816910 7.136901 7.156844 39 H 6.728523 12.957648 10.489334 9.423134 9.434378 40 H 7.176034 11.733867 8.294165 9.084016 9.147025 41 H 5.008522 9.439956 6.015698 6.654938 6.745836 42 H 4.913224 6.300074 2.376623 3.316161 4.088225 43 H 3.856811 6.774992 3.911814 2.528586 3.479782 6 7 8 9 10 6 N 0.000000 7 N 2.260503 0.000000 8 N 2.193036 1.362501 0.000000 9 N 8.027390 6.952402 6.023470 0.000000 10 N 15.556689 14.385764 13.515801 7.616540 0.000000 11 C 1.363565 1.320544 2.095926 8.040556 15.547508 12 C 1.322856 2.213192 1.349800 6.798627 14.292372 13 C 3.608146 2.452801 1.450246 4.643087 12.080930 14 C 4.400366 3.416311 2.507562 3.795965 11.405427 15 C 4.604214 3.362518 3.009586 4.690748 12.138481 16 C 4.650503 3.932897 3.650117 5.620343 12.990621 17 C 5.397836 4.572025 4.648442 6.652687 13.783052 18 C 6.069094 4.786846 5.129749 6.918505 13.799948 19 C 6.033795 4.328973 4.704018 6.221294 13.033232 20 C 5.316459 3.577949 3.660073 5.105704 12.220450 21 C 5.816634 4.638089 3.787898 2.380466 9.950052 22 C 6.759596 5.851528 4.840265 1.349241 8.919348 23 C 8.444276 7.960341 6.778607 2.304794 7.771422 24 C 8.870446 8.024062 6.979454 1.330321 6.856804 25 C 10.291863 9.339508 8.346180 2.443016 5.383285 26 C 11.250441 10.476917 9.401535 3.715804 4.827253 27 C 12.573768 11.708678 10.675939 4.865234 3.503337 28 C 13.015516 11.925001 11.006929 5.077297 2.585949 29 C 12.203721 10.945032 10.126874 4.240549 3.504412 30 C 10.838703 9.621295 8.777402 2.855802 4.826580 31 C 14.418711 13.279896 12.390346 6.476848 1.156102 32 H 2.155764 2.100550 3.137066 8.996161 16.477164 33 H 2.149639 3.240053 2.136764 6.587830 13.969912 34 H 4.486980 4.297468 3.787484 5.823336 13.203956 35 H 6.888405 5.666826 6.125910 7.863460 14.513959 36 H 6.327794 4.802187 4.203900 2.550995 9.751612 37 H 9.152996 8.852094 7.619266 3.337392 7.693057 38 H 11.069952 10.511423 9.352220 4.066734 5.622820 39 H 13.344777 12.592527 11.511523 5.821688 3.489108 40 H 12.724095 11.312994 10.598791 4.881945 3.488789 41 H 10.287303 8.912856 8.176179 2.511697 5.639213 42 H 4.211735 2.526053 2.059029 4.747412 11.955533 43 H 3.969153 3.249757 2.076306 4.492732 11.743602 11 12 13 14 15 11 C 0.000000 12 C 2.101087 0.000000 13 C 3.490283 2.530482 0.000000 14 C 4.368930 3.321092 1.563341 0.000000 15 C 4.275826 3.880032 2.590515 1.563313 0.000000 16 C 4.484627 4.131654 3.638051 2.569858 1.400699 17 C 5.019216 5.151770 4.778958 3.833618 2.393016 18 C 5.397633 5.883129 5.160384 4.371531 2.808241 19 C 5.220044 5.716725 4.500911 3.892916 2.461539 20 C 4.642746 4.762821 3.214614 2.602635 1.397578 21 C 5.723097 4.680943 2.491298 1.489213 2.454695 22 C 6.857223 5.526661 3.540215 2.576018 3.645059 23 C 8.817905 7.147723 5.586131 4.736684 5.873751 24 C 9.036285 7.592256 5.639951 4.805109 5.801834 25 C 10.404054 9.015105 6.963545 6.182769 7.090776 26 C 11.480153 9.947136 8.057506 7.304499 8.294809 27 C 12.753942 11.273619 9.300497 8.572507 9.502150 28 C 13.052654 11.745289 9.586403 8.872788 9.668857 29 C 12.123438 10.974490 8.693230 7.981089 8.663632 30 C 10.780036 9.609868 7.352914 6.605481 7.325721 31 C 14.428290 13.151831 10.960577 10.269979 11.027943 32 H 1.079510 3.142749 4.477141 5.322134 5.024849 33 H 3.158054 1.078054 2.861952 3.445749 4.284460 34 H 4.636772 3.928097 3.887823 2.809625 2.186370 35 H 6.168698 6.828762 6.228918 5.456325 3.893230 36 H 6.010883 5.291587 2.897473 2.200774 2.695316 37 H 9.635971 7.857324 6.496192 5.682936 6.836166 38 H 11.426361 9.756882 8.081161 7.338352 8.422391 39 H 13.597733 12.033128 10.163060 9.448979 10.426516 40 H 12.536943 11.535282 9.163921 8.483842 9.042181 41 H 10.115075 9.109681 6.754997 6.016411 6.603859 42 H 3.767306 3.335127 1.085647 2.193542 2.868577 43 H 4.117285 2.751991 1.090181 2.161963 3.512116 16 17 18 19 20 16 C 0.000000 17 C 1.384957 0.000000 18 C 2.438309 1.390756 0.000000 19 C 2.833578 2.408531 1.396471 0.000000 20 C 2.384641 2.692330 2.350769 1.368971 0.000000 21 C 3.568531 4.691961 5.010918 4.321332 3.038895 22 C 4.520931 5.683510 6.122750 5.541260 4.331203 23 C 6.467242 7.656042 8.274110 7.853144 6.700987 24 C 6.588565 7.667288 8.055494 7.460436 6.353967 25 C 7.907066 8.899098 9.172627 8.513540 7.485283 26 C 9.027074 10.061503 10.429625 9.837375 8.792811 27 C 10.263369 11.236788 11.518176 10.879767 9.891761 28 C 10.511717 11.381207 11.495633 10.763742 9.863450 29 C 9.573267 10.373309 10.372967 9.572480 8.722174 30 C 8.239735 9.093606 9.157083 8.377519 7.460809 31 C 11.876854 12.700476 12.756625 12.003034 11.154380 32 H 5.136140 5.422911 5.658408 5.545711 5.200498 33 H 4.472432 5.631699 6.507806 6.391959 5.351714 34 H 1.081391 2.125875 3.397899 3.913236 3.392111 35 H 3.398630 2.131928 1.087815 2.180600 3.360085 36 H 3.966025 4.868807 4.880634 3.949777 2.739789 37 H 7.326553 8.522736 9.218285 8.867632 7.728181 38 H 9.063551 10.168998 10.671722 10.167562 9.075274 39 H 11.139461 12.140561 12.482754 11.885450 10.881786 40 H 9.993329 10.694148 10.556327 9.691807 8.937593 41 H 7.583355 8.362778 8.311337 7.460990 6.593177 42 H 4.112563 5.067035 5.155745 4.244899 2.995700 43 H 4.490517 5.725574 6.193063 5.543424 4.222023 21 22 23 24 25 21 C 0.000000 22 C 1.373830 0.000000 23 C 3.784470 2.426195 0.000000 24 C 3.524942 2.230632 1.419055 0.000000 25 C 4.814211 3.620511 2.565880 1.473681 0.000000 26 C 6.022127 4.735523 3.020790 2.508455 1.402974 27 C 7.229620 5.999879 4.406886 3.780025 2.424039 28 C 7.439527 6.356339 5.226018 4.270885 2.797336 29 C 6.506106 5.581701 4.984408 3.763528 2.423595 30 C 5.137134 4.197606 3.813081 2.485733 1.404057 31 C 8.822410 7.771692 6.629480 5.700715 4.227183 32 H 6.653443 7.840733 9.859582 10.034669 11.385050 33 H 4.696890 5.294938 6.598506 7.216119 8.654495 34 H 3.898845 4.626402 6.274673 6.626195 8.004648 35 H 6.054372 7.130151 9.234334 8.986944 10.048507 36 H 1.083527 2.079081 4.450015 3.857943 4.929897 37 H 4.830472 3.488256 1.079720 2.247010 2.943914 38 H 6.193871 4.841347 2.710656 2.746782 2.168299 39 H 8.155512 6.880298 5.053153 4.652162 3.404709 40 H 6.995466 6.227534 5.929329 4.629834 3.405176 41 H 4.529062 3.827225 4.097725 2.682970 2.153034 42 H 2.699520 3.867363 6.059069 5.867504 7.066433 43 H 2.745553 3.427446 5.135321 5.311596 6.626308 26 27 28 29 30 26 C 0.000000 27 C 1.387326 0.000000 28 C 2.412329 1.401920 0.000000 29 C 2.794060 2.431029 1.403749 0.000000 30 C 2.420689 2.794128 2.412397 1.385541 0.000000 31 C 3.719126 2.451662 1.429847 2.453500 3.719005 32 H 12.492950 13.751890 14.003953 13.031380 11.700199 33 H 9.470057 10.821905 11.408525 10.749062 9.388688 34 H 9.008656 10.297300 10.683877 9.859070 8.508727 35 H 11.305546 12.352596 12.277771 11.134953 9.968921 36 H 6.249871 7.333077 7.338743 6.257096 4.951564 37 H 2.878102 4.209432 5.261303 5.305319 4.321954 38 H 1.082053 2.126915 3.384001 3.875948 3.410260 39 H 2.145761 1.082189 2.158382 3.411946 3.876310 40 H 3.876471 3.411349 2.159395 1.082420 2.145147 41 H 3.399819 3.875708 3.394071 2.140844 1.081596 42 H 8.245979 9.403839 9.540783 8.546964 7.259457 43 H 7.605077 8.860773 9.247690 8.467592 7.146498 31 32 33 34 35 31 C 0.000000 32 H 15.367018 0.000000 33 H 12.823591 4.170787 0.000000 34 H 12.073933 5.356587 4.054763 0.000000 35 H 13.499011 6.283240 7.480121 4.254692 0.000000 36 H 8.660735 6.849766 5.472530 4.530926 5.874048 37 H 6.591227 10.692555 7.201759 7.025496 10.163750 38 H 4.576655 12.467678 9.176707 8.918064 11.575261 39 H 2.675577 14.614543 11.514326 11.104842 13.320716 40 H 2.676558 13.396523 11.395150 10.377792 11.260704 41 H 4.591611 10.989280 9.000943 7.967123 9.105261 42 H 10.866396 4.612933 3.830051 4.591112 6.188119 43 H 10.622508 5.145996 2.740095 4.561710 7.270625 36 37 38 39 40 36 H 0.000000 37 H 5.527063 0.000000 38 H 6.593367 2.206812 0.000000 39 H 8.325879 4.644694 2.445800 0.000000 40 H 6.591320 6.328990 4.958323 4.305979 0.000000 41 H 4.164667 4.815452 4.306281 4.957894 2.469575 42 H 2.681331 7.031008 8.398967 10.319406 8.904509 43 H 3.295382 5.964111 7.545641 9.662596 9.019114 41 42 43 41 H 0.000000 42 H 6.557368 0.000000 43 H 6.675996 1.775980 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3069460 0.0580047 0.0547613 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.5707516199 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.20D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.38D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-49845.chk" B after Tr= 0.001433 -0.000797 0.000457 Rot= 1.000000 0.000014 -0.000003 -0.000053 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2163 1869. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3026 865. Error on total polarization charges = 0.02607 SCF Done: E(RB3LYP) = -1755.13511626 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0034 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 0.000002050 -0.000010182 0.000011829 2 9 -0.000006401 -0.000000933 -0.000000862 3 9 0.000016172 0.000012900 0.000014735 4 8 -0.000000370 -0.000015311 -0.000007980 5 1 -0.000002690 0.000001278 0.000006049 6 7 -0.000018849 -0.000000173 0.000003506 7 7 -0.000028516 -0.000000507 -0.000006125 8 7 0.000005325 0.000000406 0.000014312 9 7 0.000000229 -0.000016687 -0.000003872 10 7 -0.000004379 0.000000031 0.000009979 11 6 0.000032443 0.000000650 0.000001696 12 6 -0.000001843 -0.000005090 -0.000021663 13 6 -0.000010018 -0.000001763 -0.000002734 14 6 0.000040331 0.000000702 -0.000018760 15 6 -0.000006662 0.000005497 0.000010042 16 6 -0.000007493 0.000011411 -0.000008268 17 6 0.000005242 -0.000012110 0.000000290 18 6 0.000002183 0.000033376 0.000007805 19 6 0.000014086 -0.000016707 0.000011721 20 6 -0.000032138 0.000005336 -0.000031203 21 6 -0.000014279 0.000004368 0.000023735 22 6 -0.000005872 0.000023346 -0.000008304 23 6 -0.000007782 0.000005064 -0.000004894 24 6 0.000008759 -0.000002934 -0.000013052 25 6 -0.000002211 -0.000010834 0.000008877 26 6 -0.000000063 -0.000005166 -0.000002643 27 6 -0.000000120 -0.000009155 0.000005673 28 6 -0.000004466 0.000001592 0.000007910 29 6 0.000001473 0.000002855 -0.000003448 30 6 0.000002395 0.000003311 0.000004895 31 6 0.000016039 -0.000012112 -0.000013734 32 1 -0.000003014 0.000001861 0.000002009 33 1 -0.000003172 0.000004547 -0.000000197 34 1 0.000001460 0.000009122 0.000002772 35 1 0.000004192 -0.000000957 0.000003823 36 1 0.000003005 -0.000002578 -0.000004938 37 1 0.000000590 0.000002129 -0.000002027 38 1 -0.000001560 0.000002332 0.000001707 39 1 0.000000448 -0.000001643 -0.000004026 40 1 0.000004199 -0.000005145 0.000000112 41 1 0.000002218 -0.000002602 0.000002301 42 1 0.000003655 -0.000001881 -0.000001143 43 1 -0.000004597 0.000002357 0.000004096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040331 RMS 0.000010598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023129 RMS 0.000005131 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.54D-08 DEPred=-4.13D-08 R= 3.74D-01 Trust test= 3.74D-01 RLast= 3.80D-03 DXMaxT set to 4.01D-01 ITU= 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00128 0.00365 0.00625 0.00889 0.01046 Eigenvalues --- 0.01122 0.01447 0.01514 0.01625 0.01719 Eigenvalues --- 0.01758 0.01777 0.01937 0.02032 0.02047 Eigenvalues --- 0.02052 0.02113 0.02118 0.02144 0.02154 Eigenvalues --- 0.02157 0.02160 0.02187 0.02190 0.02192 Eigenvalues --- 0.02279 0.02286 0.02327 0.02402 0.02441 Eigenvalues --- 0.02469 0.02516 0.03406 0.03997 0.04637 Eigenvalues --- 0.05233 0.05472 0.06390 0.06870 0.07373 Eigenvalues --- 0.07728 0.08663 0.09433 0.12041 0.13091 Eigenvalues --- 0.15790 0.15858 0.15969 0.16000 0.16001 Eigenvalues --- 0.16003 0.16012 0.16023 0.16059 0.16140 Eigenvalues --- 0.16366 0.17750 0.18790 0.21821 0.22049 Eigenvalues --- 0.22247 0.22994 0.23293 0.23598 0.23752 Eigenvalues --- 0.23867 0.23989 0.24601 0.24873 0.24969 Eigenvalues --- 0.25088 0.25181 0.25382 0.25778 0.26402 Eigenvalues --- 0.26709 0.27631 0.28536 0.32620 0.33070 Eigenvalues --- 0.34129 0.34621 0.35120 0.35174 0.35297 Eigenvalues --- 0.35406 0.35530 0.35544 0.35649 0.35698 Eigenvalues --- 0.35968 0.36090 0.36150 0.36616 0.37261 Eigenvalues --- 0.38674 0.40897 0.41378 0.41624 0.42157 Eigenvalues --- 0.42278 0.43716 0.44592 0.45121 0.45498 Eigenvalues --- 0.45607 0.46099 0.46419 0.47318 0.48072 Eigenvalues --- 0.48218 0.48829 0.49982 0.51058 0.51959 Eigenvalues --- 0.52842 0.53722 0.54240 0.54818 0.57232 Eigenvalues --- 0.59467 0.63897 1.31353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.29930896D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.17469 -0.06437 -0.11033 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054050 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37627 0.00001 -0.00003 0.00003 0.00000 3.37627 R2 3.16958 -0.00001 0.00002 -0.00001 0.00001 3.16960 R3 2.59037 0.00001 0.00001 0.00001 0.00002 2.59039 R4 2.64792 0.00002 -0.00004 0.00003 -0.00001 2.64791 R5 1.82478 -0.00000 -0.00000 -0.00000 -0.00000 1.82477 R6 2.68055 0.00002 -0.00004 0.00001 -0.00003 2.68052 R7 2.57676 -0.00000 -0.00001 -0.00000 -0.00001 2.57675 R8 2.49984 -0.00001 0.00000 -0.00001 -0.00001 2.49982 R9 2.57475 0.00000 -0.00000 -0.00000 -0.00001 2.57475 R10 2.49547 0.00000 0.00000 0.00000 0.00001 2.49547 R11 2.55075 0.00000 -0.00000 0.00001 0.00001 2.55076 R12 2.74057 -0.00000 -0.00000 -0.00001 -0.00001 2.74056 R13 2.54970 -0.00001 0.00001 -0.00001 -0.00000 2.54969 R14 2.51394 -0.00000 0.00000 -0.00001 -0.00001 2.51394 R15 2.18472 0.00001 -0.00000 0.00000 0.00000 2.18472 R16 2.03998 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R17 2.03723 -0.00000 0.00000 -0.00000 -0.00000 2.03722 R18 2.95429 -0.00002 0.00000 -0.00006 -0.00006 2.95422 R19 2.05157 -0.00000 -0.00000 -0.00000 -0.00000 2.05157 R20 2.06014 -0.00000 0.00000 -0.00000 0.00000 2.06014 R21 2.95423 0.00001 0.00004 0.00004 0.00008 2.95431 R22 2.81421 0.00002 -0.00001 0.00004 0.00003 2.81423 R23 2.64694 -0.00000 0.00001 0.00001 0.00002 2.64695 R24 2.64104 0.00000 -0.00001 -0.00001 -0.00002 2.64102 R25 2.61719 -0.00001 -0.00001 -0.00001 -0.00002 2.61717 R26 2.04353 -0.00001 0.00000 -0.00001 -0.00001 2.04352 R27 2.62815 0.00001 -0.00000 0.00002 0.00002 2.62817 R28 2.63895 -0.00001 -0.00000 -0.00002 -0.00002 2.63893 R29 2.05567 -0.00001 -0.00000 -0.00001 -0.00001 2.05566 R30 2.58698 -0.00002 0.00003 -0.00002 0.00000 2.58698 R31 2.59616 -0.00000 0.00001 -0.00000 0.00001 2.59617 R32 2.04757 -0.00000 -0.00000 -0.00000 -0.00001 2.04756 R33 2.68162 -0.00001 -0.00000 -0.00002 -0.00002 2.68160 R34 2.04037 -0.00000 -0.00000 -0.00001 -0.00001 2.04037 R35 2.78485 0.00001 0.00000 0.00002 0.00002 2.78487 R36 2.65124 0.00000 0.00001 -0.00000 0.00000 2.65124 R37 2.65328 0.00000 0.00000 0.00001 0.00001 2.65329 R38 2.62167 0.00000 -0.00000 -0.00000 -0.00001 2.62166 R39 2.04478 -0.00001 0.00000 -0.00001 -0.00001 2.04478 R40 2.64924 0.00000 0.00000 0.00001 0.00001 2.64925 R41 2.04504 -0.00000 0.00000 -0.00001 -0.00000 2.04504 R42 2.65270 0.00000 -0.00000 0.00000 0.00000 2.65270 R43 2.70202 -0.00001 0.00000 -0.00001 -0.00001 2.70201 R44 2.61829 -0.00000 0.00000 -0.00001 -0.00001 2.61829 R45 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R46 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 A1 1.55095 0.00000 0.00001 -0.00000 0.00000 1.55096 A2 1.92552 0.00000 0.00002 -0.00000 0.00002 1.92554 A3 1.79592 0.00000 -0.00000 -0.00000 -0.00000 1.79591 A4 1.79289 0.00000 -0.00000 -0.00001 -0.00001 1.79288 A5 1.90884 -0.00000 0.00000 -0.00000 0.00000 1.90884 A6 2.11813 -0.00000 0.00001 -0.00002 -0.00002 2.11811 A7 2.25619 0.00001 -0.00001 0.00002 0.00002 2.25621 A8 1.96704 0.00001 -0.00000 0.00000 0.00000 1.96704 A9 2.00246 -0.00000 0.00000 0.00001 0.00001 2.00247 A10 2.15458 0.00000 0.00000 0.00001 0.00001 2.15459 A11 2.12612 -0.00000 -0.00001 -0.00001 -0.00002 2.12610 A12 1.92466 0.00000 -0.00000 0.00000 0.00000 1.92466 A13 2.21319 0.00000 -0.00002 0.00001 -0.00000 2.21318 A14 2.14533 -0.00001 0.00002 -0.00002 0.00000 2.14533 A15 1.96477 -0.00000 0.00000 -0.00001 -0.00001 1.96477 A16 1.87985 -0.00000 0.00001 -0.00000 0.00001 1.87986 A17 1.89902 0.00001 -0.00001 0.00003 0.00001 1.89904 A18 1.92865 0.00001 0.00000 0.00003 0.00003 1.92868 A19 1.88133 -0.00000 -0.00001 -0.00003 -0.00005 1.88128 A20 1.90971 -0.00000 0.00001 -0.00001 0.00000 1.90972 A21 1.82715 -0.00001 0.00000 -0.00002 -0.00001 1.82714 A22 1.96220 0.00001 -0.00001 0.00002 0.00001 1.96221 A23 1.94538 -0.00000 0.00002 0.00002 0.00004 1.94542 A24 1.95294 0.00000 0.00002 0.00002 0.00005 1.95299 A25 1.90897 0.00001 0.00003 0.00006 0.00009 1.90905 A26 1.86806 -0.00001 -0.00007 -0.00010 -0.00017 1.86789 A27 2.09665 -0.00000 -0.00001 -0.00000 -0.00002 2.09663 A28 2.14583 0.00001 -0.00000 0.00000 0.00000 2.14584 A29 2.04028 -0.00001 0.00002 -0.00001 0.00001 2.04029 A30 2.06680 0.00001 -0.00002 0.00001 -0.00001 2.06679 A31 2.14633 -0.00001 0.00003 -0.00003 -0.00000 2.14633 A32 2.06919 0.00000 -0.00001 0.00002 0.00001 2.06920 A33 2.05377 -0.00000 0.00000 -0.00000 0.00000 2.05377 A34 2.08387 0.00001 -0.00001 0.00001 -0.00001 2.08386 A35 2.14519 -0.00001 0.00001 -0.00001 0.00000 2.14519 A36 2.08684 -0.00000 0.00001 -0.00001 -0.00001 2.08684 A37 2.06213 -0.00000 0.00001 -0.00000 0.00000 2.06214 A38 2.13379 0.00001 -0.00002 0.00002 0.00000 2.13379 A39 2.03211 0.00001 -0.00001 0.00002 0.00001 2.03212 A40 2.02659 -0.00000 0.00002 -0.00000 0.00001 2.02660 A41 2.06252 -0.00000 -0.00001 0.00000 -0.00001 2.06252 A42 2.19354 0.00000 -0.00001 -0.00000 -0.00001 2.19353 A43 2.23760 0.00000 0.00000 -0.00000 0.00000 2.23760 A44 2.03735 -0.00001 0.00001 -0.00003 -0.00002 2.03732 A45 2.00822 0.00001 -0.00001 0.00003 0.00002 2.00824 A46 1.95942 -0.00001 0.00000 -0.00001 -0.00001 1.95941 A47 2.19520 0.00000 0.00000 -0.00000 0.00000 2.19520 A48 2.12746 0.00001 -0.00001 0.00001 0.00000 2.12747 A49 1.95968 0.00000 -0.00001 0.00000 -0.00001 1.95967 A50 2.09652 0.00000 0.00000 0.00001 0.00001 2.09652 A51 2.22697 -0.00000 0.00001 -0.00001 0.00000 2.22698 A52 1.98763 0.00000 0.00000 0.00001 0.00001 1.98764 A53 2.11405 0.00001 -0.00000 0.00001 0.00001 2.11406 A54 2.18146 -0.00001 0.00000 -0.00002 -0.00002 2.18144 A55 2.11823 0.00001 0.00001 0.00002 0.00002 2.11825 A56 2.08511 -0.00000 0.00000 -0.00001 -0.00001 2.08510 A57 2.07985 -0.00000 -0.00001 -0.00000 -0.00001 2.07984 A58 2.10528 0.00000 0.00001 0.00000 0.00001 2.10529 A59 2.11131 0.00000 -0.00000 0.00001 0.00001 2.11132 A60 2.06657 -0.00000 -0.00000 -0.00001 -0.00001 2.06656 A61 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A62 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A63 2.09628 0.00000 -0.00000 0.00000 -0.00000 2.09628 A64 2.09618 0.00000 -0.00000 -0.00000 -0.00001 2.09617 A65 2.09332 -0.00000 0.00001 -0.00000 0.00000 2.09332 A66 2.09369 0.00000 -0.00000 0.00001 0.00001 2.09369 A67 2.08979 -0.00000 0.00000 -0.00000 0.00000 2.08979 A68 2.09493 0.00000 -0.00000 0.00001 0.00000 2.09493 A69 2.09847 -0.00000 -0.00000 -0.00000 -0.00001 2.09846 A70 2.10551 0.00000 0.00000 0.00001 0.00001 2.10552 A71 2.08518 -0.00000 -0.00000 -0.00001 -0.00001 2.08517 A72 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A73 3.14241 0.00000 0.00001 0.00002 0.00003 3.14244 A74 3.14166 -0.00001 -0.00002 -0.00008 -0.00010 3.14156 D1 -0.00825 0.00000 0.00000 0.00008 0.00009 -0.00817 D2 3.08339 0.00000 -0.00002 0.00001 -0.00001 3.08338 D3 0.00311 -0.00000 0.00001 -0.00008 -0.00007 0.00303 D4 3.13905 0.00000 0.00004 0.00002 0.00006 3.13910 D5 -2.81340 -0.00000 0.00008 -0.00043 -0.00034 -2.81374 D6 -0.68962 0.00000 0.00011 -0.00040 -0.00028 -0.68990 D7 1.40792 -0.00001 0.00004 -0.00050 -0.00046 1.40746 D8 0.00216 -0.00001 0.00003 -0.00027 -0.00024 0.00191 D9 3.13583 0.00000 -0.00000 0.00005 0.00004 3.13587 D10 -0.00225 0.00000 -0.00001 0.00011 0.00010 -0.00215 D11 -3.14055 0.00001 -0.00001 0.00009 0.00008 -3.14047 D12 -0.00033 -0.00001 0.00003 -0.00023 -0.00020 -0.00053 D13 -3.13428 -0.00001 0.00002 -0.00021 -0.00019 -3.13448 D14 -0.00115 0.00001 -0.00004 0.00031 0.00028 -0.00087 D15 -3.13496 0.00000 -0.00000 -0.00000 -0.00000 -3.13497 D16 0.00172 0.00000 -0.00001 0.00007 0.00006 0.00178 D17 3.14018 0.00000 -0.00001 0.00009 0.00008 3.14026 D18 3.13488 0.00000 -0.00000 0.00006 0.00006 3.13494 D19 -0.00985 0.00000 0.00000 0.00007 0.00007 -0.00977 D20 1.75621 0.00000 -0.00012 0.00017 0.00005 1.75626 D21 -0.37427 -0.00000 -0.00013 0.00015 0.00001 -0.37426 D22 -2.44277 -0.00000 -0.00015 0.00014 -0.00001 -2.44278 D23 -1.37606 0.00001 -0.00013 0.00019 0.00005 -1.37601 D24 2.77664 0.00000 -0.00015 0.00016 0.00002 2.77666 D25 0.70814 0.00000 -0.00016 0.00016 -0.00000 0.70813 D26 0.01140 -0.00000 -0.00001 -0.00007 -0.00008 0.01132 D27 -3.08247 0.00000 0.00001 0.00001 0.00002 -3.08245 D28 -0.00917 -0.00000 0.00002 0.00001 0.00002 -0.00914 D29 3.14144 0.00000 -0.00000 0.00006 0.00005 3.14149 D30 1.14429 0.00000 -0.00002 -0.00021 -0.00024 1.14406 D31 -0.98555 -0.00000 -0.00003 -0.00024 -0.00027 -0.98582 D32 -3.05241 0.00000 0.00002 -0.00017 -0.00015 -3.05256 D33 -3.03625 0.00000 -0.00000 -0.00021 -0.00021 -3.03646 D34 1.11709 -0.00000 -0.00001 -0.00024 -0.00025 1.11684 D35 -0.94977 0.00000 0.00004 -0.00016 -0.00012 -0.94989 D36 -0.95017 -0.00000 0.00000 -0.00022 -0.00022 -0.95038 D37 -3.08001 -0.00001 -0.00001 -0.00025 -0.00025 -3.08026 D38 1.13632 -0.00000 0.00004 -0.00017 -0.00013 1.13619 D39 -0.02464 -0.00000 0.00010 0.00011 0.00021 -0.02443 D40 -3.13401 0.00000 0.00007 0.00019 0.00026 -3.13375 D41 2.02583 -0.00000 0.00011 0.00012 0.00024 2.02607 D42 -1.08354 -0.00000 0.00009 0.00020 0.00028 -1.08326 D43 -2.16634 0.00000 0.00012 0.00014 0.00026 -2.16607 D44 1.00747 0.00001 0.00009 0.00022 0.00031 1.00778 D45 0.11283 -0.00000 -0.00018 0.00001 -0.00017 0.11266 D46 -3.03683 0.00000 -0.00013 0.00008 -0.00005 -3.03688 D47 -1.89921 0.00000 -0.00021 -0.00002 -0.00023 -1.89944 D48 1.23432 0.00000 -0.00016 0.00005 -0.00011 1.23421 D49 2.26496 -0.00000 -0.00022 -0.00002 -0.00023 2.26473 D50 -0.88470 -0.00000 -0.00017 0.00005 -0.00012 -0.88481 D51 -3.12559 0.00000 -0.00000 0.00008 0.00008 -3.12551 D52 -0.02940 0.00000 -0.00003 0.00006 0.00004 -0.02937 D53 -0.01431 0.00000 0.00003 0.00001 0.00004 -0.01428 D54 3.08187 0.00000 -0.00000 -0.00000 -0.00000 3.08187 D55 0.04913 -0.00000 0.00000 -0.00006 -0.00005 0.04907 D56 -3.12832 -0.00000 -0.00000 -0.00014 -0.00015 -3.12846 D57 -3.06122 0.00000 -0.00002 0.00001 -0.00001 -3.06123 D58 0.04452 -0.00000 -0.00003 -0.00007 -0.00010 0.04442 D59 3.13644 0.00000 0.00001 0.00004 0.00005 3.13649 D60 -0.03420 0.00000 -0.00001 0.00003 0.00002 -0.03418 D61 0.03822 0.00000 0.00003 0.00006 0.00009 0.03831 D62 -3.13242 0.00000 0.00001 0.00005 0.00006 -3.13236 D63 -3.11510 -0.00000 -0.00003 -0.00003 -0.00006 -3.11515 D64 0.05702 -0.00000 -0.00000 -0.00005 -0.00005 0.05697 D65 0.05602 0.00000 -0.00001 -0.00002 -0.00003 0.05599 D66 -3.05504 -0.00000 0.00002 -0.00004 -0.00003 -3.05507 D67 -0.02639 -0.00000 0.00001 -0.00004 -0.00003 -0.02642 D68 3.08337 -0.00000 -0.00002 -0.00002 -0.00003 3.08334 D69 3.08137 0.00000 0.00001 -0.00000 0.00001 3.08138 D70 -0.02370 0.00000 0.00001 0.00009 0.00010 -0.02360 D71 0.05496 0.00000 0.00013 0.00019 0.00032 0.05528 D72 -3.14108 0.00000 0.00011 0.00011 0.00022 -3.14087 D73 -3.07868 0.00000 0.00008 0.00013 0.00021 -3.07847 D74 0.00846 0.00000 0.00006 0.00004 0.00010 0.00856 D75 0.00267 0.00000 -0.00002 0.00006 0.00005 0.00271 D76 3.13485 0.00000 0.00001 0.00001 0.00001 3.13486 D77 -3.13275 -0.00000 -0.00005 -0.00004 -0.00010 -3.13285 D78 -0.00058 -0.00000 -0.00003 -0.00010 -0.00013 -0.00070 D79 -3.03838 -0.00000 -0.00051 -0.00007 -0.00059 -3.03896 D80 0.10150 -0.00000 -0.00050 -0.00006 -0.00056 0.10094 D81 0.11327 -0.00000 -0.00053 -0.00002 -0.00055 0.11272 D82 -3.03004 -0.00000 -0.00052 -0.00000 -0.00052 -3.03056 D83 3.14102 0.00000 0.00003 0.00002 0.00005 3.14107 D84 0.00664 0.00000 0.00000 0.00002 0.00003 0.00667 D85 0.00113 0.00000 0.00001 0.00001 0.00002 0.00116 D86 -3.13324 0.00000 -0.00001 0.00001 -0.00000 -3.13325 D87 3.14083 -0.00000 -0.00002 -0.00002 -0.00004 3.14079 D88 0.00198 -0.00000 -0.00003 -0.00002 -0.00005 0.00193 D89 -0.00244 -0.00000 -0.00001 -0.00001 -0.00001 -0.00246 D90 -3.14129 -0.00000 -0.00001 -0.00001 -0.00002 -3.14131 D91 0.00060 -0.00000 -0.00001 -0.00001 -0.00001 0.00059 D92 -3.13928 -0.00000 -0.00001 -0.00001 -0.00002 -3.13930 D93 3.13516 -0.00000 0.00002 -0.00001 0.00001 3.13517 D94 -0.00472 -0.00000 0.00001 -0.00001 0.00000 -0.00472 D95 -0.00107 0.00000 -0.00001 0.00000 -0.00001 -0.00108 D96 3.14063 0.00000 -0.00001 -0.00000 -0.00001 3.14061 D97 3.13881 0.00000 -0.00000 0.00000 0.00000 3.13882 D98 -0.00267 0.00000 -0.00001 0.00000 -0.00000 -0.00268 D99 -0.00022 -0.00000 0.00001 0.00000 0.00002 -0.00020 D100 3.14113 0.00000 0.00002 0.00001 0.00002 3.14115 D101 3.14127 -0.00000 0.00002 0.00000 0.00002 3.14129 D102 -0.00057 -0.00000 0.00002 0.00001 0.00003 -0.00054 D103 0.00199 0.00000 -0.00001 -0.00000 -0.00001 0.00198 D104 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13936 -0.00000 -0.00001 -0.00000 -0.00001 -3.13937 D106 -0.00052 -0.00000 -0.00001 -0.00000 -0.00001 -0.00053 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002593 0.001800 NO RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-2.125874D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109179 5.353313 7.709356 2 9 0 -0.400353 7.461623 1.393801 3 9 0 2.903377 10.178707 4.789442 4 8 0 2.645781 5.928312 5.019348 5 1 0 1.713290 5.727380 4.869263 6 7 0 5.330446 6.025425 1.718776 7 7 0 4.963565 8.099244 2.540105 8 7 0 4.767360 7.161008 3.508411 9 7 0 1.845798 7.740630 8.744111 10 7 0 0.006729 9.108485 16.007622 11 6 0 5.297348 7.369478 1.491354 12 6 0 4.990808 5.933254 2.993954 13 6 0 4.369568 7.534868 4.851984 14 6 0 2.840201 7.330863 5.103680 15 6 0 1.969291 8.116899 4.070367 16 6 0 1.141475 7.424362 3.177564 17 6 0 0.399876 8.155120 2.264275 18 6 0 0.411218 9.545180 2.221420 19 6 0 1.248794 10.254385 3.084901 20 6 0 1.996178 9.509616 3.957150 21 6 0 2.488173 7.849563 6.454541 22 6 0 2.143903 7.134643 7.576052 23 6 0 1.709400 5.515774 9.330171 24 6 0 1.609029 6.874802 9.725960 25 6 0 1.265367 7.336669 11.082552 26 6 0 1.134183 6.435192 12.149542 27 6 0 0.810709 6.886991 13.420726 28 6 0 0.612141 8.257006 13.642127 29 6 0 0.741541 9.167569 12.581635 30 6 0 1.066391 8.706819 11.315975 31 6 0 0.277423 8.727304 14.950267 32 1 0 5.530114 7.817405 0.537143 33 1 0 4.898157 5.029254 3.573951 34 1 0 1.086610 6.344944 3.142320 35 1 0 -0.262575 10.042779 1.527355 36 1 0 2.508932 8.925095 6.584246 37 1 0 1.555422 4.638744 9.940824 38 1 0 1.288632 5.374129 12.004198 39 1 0 0.713504 6.185200 14.238753 40 1 0 0.587571 10.225060 12.753786 41 1 0 1.166027 9.406136 10.496905 42 1 0 4.644002 8.574728 5.000314 43 1 0 4.910416 6.912044 5.564774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115403 0.000000 3 F 5.695706 5.461461 0.000000 4 O 2.802625 4.977406 4.264395 0.000000 5 H 2.891847 4.421982 4.608360 0.965629 0.000000 6 N 6.834862 5.916953 5.706961 4.255659 4.806061 7 N 6.512204 5.521973 3.691620 4.028860 4.649194 8 N 5.289766 5.591708 3.771204 2.881591 3.637932 9 N 2.615218 7.690910 4.764672 4.218806 4.368658 10 N 9.347879 14.711956 11.635442 11.739687 11.764661 11 C 7.272749 5.699281 4.949772 4.642683 5.191554 12 C 5.556539 5.827608 5.060139 3.098612 3.781705 13 C 4.246541 5.892075 3.023823 2.362303 3.212962 14 C 3.351812 4.927625 2.865824 1.418471 1.973838 15 C 4.571566 3.634364 2.375002 2.479540 2.532504 16 C 5.075709 2.358058 3.645389 2.809496 2.463445 17 C 6.357731 1.370777 4.091318 4.194424 3.795384 18 C 7.111417 2.384284 3.634136 5.089539 4.825148 19 C 6.793110 3.657735 2.376727 4.940503 4.888096 20 C 5.600595 4.063053 1.401214 3.791568 3.900933 21 C 2.819478 5.839964 2.893071 2.403294 2.759929 22 C 1.786648 6.693310 4.196227 2.871211 3.080994 23 C 1.677277 8.439394 6.617155 4.430597 4.465926 24 C 2.575223 8.591091 6.079501 4.911506 4.991488 25 C 4.003020 9.831691 7.096723 6.375849 6.433926 26 C 4.672937 10.913035 8.444822 7.306266 7.337495 27 C 6.054580 12.101397 9.471733 8.652728 8.676800 28 C 6.772763 12.315814 9.344128 9.160285 9.196448 29 C 6.337041 11.374613 8.149491 8.444353 8.500581 30 C 5.033995 10.106997 6.938055 7.061309 7.131313 31 C 8.195727 13.632281 10.594554 10.586152 10.615455 32 H 8.319566 6.002573 5.527888 5.654928 6.140327 33 H 4.998498 6.224443 5.654505 2.823238 3.508361 34 H 4.784015 2.552518 4.550977 2.475446 1.938156 35 H 8.113780 2.588278 4.547850 6.130366 5.804744 36 H 3.766072 6.127513 2.224512 3.383540 3.714780 37 H 2.407635 9.211151 7.684068 5.203152 5.189487 38 H 4.372574 10.944900 8.817260 7.137023 7.156285 39 H 6.728520 12.956186 10.489668 9.423222 9.433796 40 H 7.176035 11.732938 8.294328 9.084041 9.146697 41 H 5.008526 9.439343 6.015845 6.654965 6.745598 42 H 4.913425 6.300116 2.376340 3.316137 4.088232 43 H 3.856916 6.775199 3.911577 2.528594 3.479767 6 7 8 9 10 6 N 0.000000 7 N 2.260510 0.000000 8 N 2.193036 1.362498 0.000000 9 N 8.027455 6.952609 6.023623 0.000000 10 N 15.556939 14.386202 13.516159 7.616548 0.000000 11 C 1.363560 1.320548 2.095916 8.040736 15.547888 12 C 1.322849 2.213195 1.349805 6.798676 14.292609 13 C 3.608144 2.452782 1.450241 4.643318 12.081344 14 C 4.400348 3.416285 2.507524 3.795983 11.405457 15 C 4.604521 3.362691 3.009770 4.690492 12.138079 16 C 4.651082 3.933216 3.650459 5.619834 12.989776 17 C 5.398490 4.572358 4.648768 6.652125 13.781983 18 C 6.069607 4.787081 5.129970 6.918086 13.799046 19 C 6.034093 4.329082 4.704109 6.221096 13.032749 20 C 5.316695 3.578065 3.660160 5.105577 12.220175 21 C 5.816654 4.638180 3.787939 2.380471 9.950066 22 C 6.759594 5.851642 4.840343 1.349240 8.919357 23 C 8.444232 7.960459 6.778702 2.304789 7.771423 24 C 8.870478 8.024256 6.979605 1.330317 6.856820 25 C 10.291964 9.339785 8.346402 2.443029 5.383290 26 C 11.250663 10.477334 9.401911 3.715848 4.827259 27 C 12.574019 11.709128 10.676337 4.865269 3.503349 28 C 13.015708 11.925379 11.007236 5.077314 2.585944 29 C 12.203804 10.945279 10.127038 4.240535 3.504401 30 C 10.838739 9.621487 8.777514 2.855780 4.826569 31 C 14.418930 13.280305 12.390677 6.476859 1.156103 32 H 2.155763 2.100540 3.137051 8.996355 16.477573 33 H 2.149630 3.240055 2.136768 6.587792 13.970052 34 H 4.487618 4.297791 3.787863 5.822746 13.203004 35 H 6.888952 5.667056 6.126127 7.862995 14.512875 36 H 6.327862 4.802326 4.203958 2.551023 9.751649 37 H 9.152910 8.852183 7.619337 3.337384 7.693054 38 H 11.070247 10.511919 9.352694 4.066808 5.622819 39 H 13.345094 12.593052 11.512002 5.821731 3.489130 40 H 12.724121 11.313165 10.598868 4.881908 3.488777 41 H 10.287232 8.912908 8.176139 2.511630 5.639199 42 H 4.211727 2.526032 2.059028 4.747808 11.956171 43 H 3.969158 3.249752 2.076313 4.492953 11.744087 11 12 13 14 15 11 C 0.000000 12 C 2.101074 0.000000 13 C 3.490267 2.530491 0.000000 14 C 4.368977 3.321048 1.563308 0.000000 15 C 4.276203 3.880275 2.590563 1.563353 0.000000 16 C 4.485265 4.132127 3.638197 2.569889 1.400708 17 C 5.019947 5.152259 4.779059 3.833641 2.393009 18 C 5.398235 5.883490 5.160402 4.371564 2.808234 19 C 5.220428 5.716914 4.500843 3.892945 2.461525 20 C 4.643066 4.762973 3.214550 2.602665 1.397569 21 C 5.723213 4.680927 2.491358 1.489228 2.454587 22 C 6.857325 5.526646 3.540383 2.576035 3.644880 23 C 8.817973 7.147697 5.586358 4.736717 5.873580 24 C 9.036434 7.592288 5.640204 4.805127 5.801580 25 C 10.404279 9.015203 6.963858 6.182802 7.090487 26 C 11.480497 9.947376 8.058000 7.304581 8.294494 27 C 12.754318 11.273882 9.300998 8.572579 9.501800 28 C 13.052974 11.745472 9.586780 8.872827 9.668509 29 C 12.123648 10.974547 8.693434 7.981083 8.663312 30 C 10.780197 9.609877 7.353069 6.605472 7.325440 31 C 14.428640 13.152039 10.960970 10.270012 11.027567 32 H 1.079508 3.142737 4.477114 5.322182 5.025220 33 H 3.158039 1.078052 2.861971 3.445672 4.284652 34 H 4.637421 3.928647 3.888019 2.809635 2.186372 35 H 6.169326 6.829139 6.228926 5.456354 3.893218 36 H 6.011053 5.291599 2.897486 2.200771 2.695178 37 H 9.635998 7.857266 6.496402 5.682968 6.836016 38 H 11.426772 9.757214 8.081777 7.338483 8.422100 39 H 13.598174 12.033467 10.163653 9.449072 10.426148 40 H 12.537094 11.535268 9.164011 8.483799 9.041862 41 H 10.115124 9.109562 6.754957 6.016352 6.603617 42 H 3.767265 3.335137 1.085644 2.193532 2.868534 43 H 4.117245 2.752018 1.090181 2.161899 3.512143 16 17 18 19 20 16 C 0.000000 17 C 1.384946 0.000000 18 C 2.438310 1.390766 0.000000 19 C 2.833573 2.408527 1.396461 0.000000 20 C 2.384650 2.692334 2.350770 1.368972 0.000000 21 C 3.568328 4.691767 5.010806 4.321309 3.038881 22 C 4.520563 5.683131 6.122497 5.541160 4.331140 23 C 6.466824 7.655579 8.273798 7.853025 6.700923 24 C 6.588027 7.666681 8.055047 7.460229 6.353841 25 C 7.906445 8.898368 9.172063 8.513270 7.485127 26 C 9.026345 10.060610 10.428917 9.837027 8.792634 27 C 10.262579 11.235806 11.517379 10.879363 9.891550 28 C 10.510973 11.380287 11.494881 10.763358 9.863233 29 C 9.572631 10.372546 10.372356 9.572170 8.721975 30 C 8.239178 9.092958 9.156584 8.377280 7.460649 31 C 11.876058 12.699479 12.755797 12.002602 11.154136 32 H 5.136775 5.423687 5.659071 5.546137 5.200839 33 H 4.472843 5.632124 6.508114 6.392105 5.351819 34 H 1.081385 2.125865 3.397899 3.913225 3.392110 35 H 3.398626 2.131935 1.087809 2.180588 3.360079 36 H 3.965806 4.868586 4.880488 3.949732 2.739747 37 H 7.326165 8.522299 9.217999 8.867532 7.728131 38 H 9.062812 10.168082 10.671001 10.167219 9.075123 39 H 11.138608 12.139484 12.481873 11.885001 10.881561 40 H 9.992734 10.693443 10.555760 9.691513 8.937384 41 H 7.582927 8.362310 8.311000 7.460844 6.593046 42 H 4.112597 5.067009 5.155627 4.244702 2.995526 43 H 4.490674 5.725688 6.193077 5.543328 4.221921 21 22 23 24 25 21 C 0.000000 22 C 1.373834 0.000000 23 C 3.784482 2.426203 0.000000 24 C 3.524945 2.230630 1.419042 0.000000 25 C 4.814229 3.620522 2.565865 1.473691 0.000000 26 C 6.022190 4.735565 3.020771 2.508483 1.402975 27 C 7.229673 5.999913 4.406872 3.780048 2.424043 28 C 7.439549 6.356355 5.226020 4.270906 2.797346 29 C 6.506086 5.581691 4.984414 3.763535 2.423601 30 C 5.137109 4.197594 3.813088 2.485737 1.404061 31 C 8.822426 7.771702 6.629476 5.700730 4.227188 32 H 6.653573 7.840844 9.859651 10.034828 11.385290 33 H 4.696803 5.294845 6.598404 7.216067 8.654502 34 H 3.898598 4.625957 6.274145 6.625556 8.003922 35 H 6.054252 7.129876 9.233980 8.986439 10.047856 36 H 1.083524 2.079097 4.450036 3.857964 4.929939 37 H 4.830481 3.488261 1.079716 2.246997 2.943888 38 H 6.193978 4.841423 2.710633 2.746824 2.168303 39 H 8.155582 6.880340 5.053130 4.652185 3.404709 40 H 6.995410 6.227502 5.929335 4.629831 3.405177 41 H 4.528984 3.827180 4.097736 2.682957 2.153031 42 H 2.699673 3.867656 6.059435 5.867924 7.066935 43 H 2.745522 3.427592 5.135591 5.311875 6.626656 26 27 28 29 30 26 C 0.000000 27 C 1.387323 0.000000 28 C 2.412331 1.401923 0.000000 29 C 2.794058 2.431028 1.403750 0.000000 30 C 2.420685 2.794123 2.412396 1.385538 0.000000 31 C 3.719122 2.451661 1.429842 2.453498 3.719001 32 H 12.493300 13.752279 14.004296 13.031622 11.700389 33 H 9.470213 10.822079 11.408614 10.749022 9.388602 34 H 9.007801 10.296386 10.683026 9.858345 8.508084 35 H 11.304710 12.351648 12.276880 11.134242 9.968351 36 H 6.249966 7.333163 7.338790 6.257087 4.951548 37 H 2.878039 4.209386 5.261296 5.305332 4.321970 38 H 1.082051 2.126902 3.383996 3.875942 3.410258 39 H 2.145756 1.082187 2.158383 3.411943 3.876303 40 H 3.876467 3.411350 2.159396 1.082418 2.145140 41 H 3.399813 3.875702 3.394069 2.140841 1.081595 42 H 8.246691 9.404569 9.541372 8.547344 7.259774 43 H 7.605689 8.861389 9.248120 8.467778 7.146612 31 32 33 34 35 31 C 0.000000 32 H 15.367395 0.000000 33 H 12.823701 4.170775 0.000000 34 H 12.073029 5.357221 4.055273 0.000000 35 H 13.498023 6.283952 7.480451 4.254690 0.000000 36 H 8.660776 6.849962 5.472463 4.530677 5.873893 37 H 6.591216 10.692581 7.201628 7.024995 10.163422 38 H 4.576641 12.468084 9.176964 8.917185 11.574401 39 H 2.675577 14.614991 11.514579 11.103854 13.319658 40 H 2.676564 13.396713 11.395039 10.377120 11.260050 41 H 4.591607 10.989367 9.000732 7.966626 9.104891 42 H 10.867007 4.612877 3.830077 4.591200 6.187982 43 H 10.622960 5.145948 2.740150 4.561949 7.270632 36 37 38 39 40 36 H 0.000000 37 H 5.527078 0.000000 38 H 6.593509 2.206690 0.000000 39 H 8.325987 4.644626 2.445781 0.000000 40 H 6.591264 6.329014 4.958316 4.305979 0.000000 41 H 4.164576 4.815483 4.306279 4.957886 2.469567 42 H 2.681440 7.031353 8.399805 10.320243 8.904749 43 H 3.295273 5.964369 7.546436 9.663349 9.019145 41 42 43 41 H 0.000000 42 H 6.557443 0.000000 43 H 6.675842 1.775981 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3069104 0.0580071 0.0547624 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.5659262085 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.20D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.38D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-49845.chk" B after Tr= 0.000537 -0.000255 0.000130 Rot= 1.000000 0.000004 -0.000001 -0.000019 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= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1936 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2952 861. Error on total polarization charges = 0.02607 SCF Done: E(RB3LYP) = -1755.13511627 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0034 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 -0.000006148 -0.000010277 0.000010388 2 9 -0.000000606 0.000002913 0.000001902 3 9 0.000014949 0.000011741 0.000017964 4 8 -0.000003135 -0.000017089 -0.000004710 5 1 -0.000003322 0.000002058 0.000002424 6 7 0.000006183 0.000002279 0.000006064 7 7 0.000008347 -0.000004642 -0.000001607 8 7 -0.000006672 -0.000002379 0.000009805 9 7 0.000000874 -0.000013004 -0.000010295 10 7 -0.000000313 -0.000001599 0.000008803 11 6 -0.000008987 0.000007324 -0.000012746 12 6 -0.000005384 -0.000003603 -0.000013753 13 6 -0.000012467 -0.000005580 0.000003180 14 6 0.000022089 0.000017624 -0.000013230 15 6 0.000000441 -0.000012533 0.000008759 16 6 -0.000001534 0.000015270 -0.000002971 17 6 -0.000003472 -0.000009800 -0.000006748 18 6 0.000003111 0.000025899 0.000008274 19 6 0.000012429 -0.000013765 0.000014745 20 6 -0.000026993 0.000010666 -0.000035726 21 6 -0.000008227 -0.000003256 0.000012569 22 6 0.000001425 0.000024336 -0.000000623 23 6 0.000002011 0.000004117 -0.000008887 24 6 0.000000245 -0.000005192 -0.000000181 25 6 -0.000001348 -0.000005759 0.000006606 26 6 0.000001237 -0.000005689 -0.000005776 27 6 -0.000000441 -0.000004575 0.000006529 28 6 -0.000000427 -0.000003033 0.000005141 29 6 0.000001801 0.000003184 -0.000001333 30 6 0.000002546 -0.000000330 0.000002111 31 6 0.000008156 -0.000008164 -0.000010779 32 1 -0.000001144 0.000001203 0.000000235 33 1 -0.000003746 0.000004432 0.000000556 34 1 -0.000000469 0.000005111 0.000004140 35 1 0.000000797 0.000000352 0.000002120 36 1 0.000001054 -0.000000046 -0.000003682 37 1 -0.000000912 -0.000000022 -0.000001739 38 1 -0.000001535 0.000000669 0.000000764 39 1 0.000000534 -0.000002346 -0.000002984 40 1 0.000003827 -0.000004435 0.000000826 41 1 0.000001897 -0.000001827 0.000002162 42 1 0.000002966 -0.000002319 -0.000000356 43 1 0.000000363 0.000002084 0.000002059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035726 RMS 0.000008536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023702 RMS 0.000003932 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.63D-08 DEPred=-2.13D-08 R= 7.65D-01 Trust test= 7.65D-01 RLast= 1.81D-03 DXMaxT set to 4.01D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00143 0.00379 0.00543 0.00865 0.01039 Eigenvalues --- 0.01126 0.01443 0.01516 0.01625 0.01722 Eigenvalues --- 0.01758 0.01777 0.01939 0.02040 0.02047 Eigenvalues --- 0.02052 0.02113 0.02118 0.02144 0.02155 Eigenvalues --- 0.02157 0.02168 0.02187 0.02189 0.02192 Eigenvalues --- 0.02286 0.02293 0.02330 0.02427 0.02440 Eigenvalues --- 0.02469 0.02585 0.03609 0.04083 0.04893 Eigenvalues --- 0.05468 0.06116 0.06471 0.06859 0.07388 Eigenvalues --- 0.07625 0.08661 0.09489 0.12088 0.13021 Eigenvalues --- 0.15721 0.15867 0.15987 0.16000 0.16002 Eigenvalues --- 0.16009 0.16012 0.16023 0.16059 0.16197 Eigenvalues --- 0.16319 0.17604 0.18651 0.21490 0.22051 Eigenvalues --- 0.22280 0.23000 0.23325 0.23669 0.23866 Eigenvalues --- 0.23970 0.23977 0.24594 0.24934 0.24996 Eigenvalues --- 0.25087 0.25179 0.25384 0.25775 0.26280 Eigenvalues --- 0.26697 0.27412 0.28390 0.32528 0.32913 Eigenvalues --- 0.34464 0.34675 0.35044 0.35171 0.35297 Eigenvalues --- 0.35413 0.35532 0.35544 0.35641 0.35698 Eigenvalues --- 0.35945 0.36089 0.36158 0.36410 0.37180 Eigenvalues --- 0.38620 0.40990 0.41400 0.41943 0.41984 Eigenvalues --- 0.42222 0.43713 0.44885 0.44983 0.45422 Eigenvalues --- 0.45522 0.46119 0.46451 0.46947 0.48142 Eigenvalues --- 0.48242 0.48805 0.49125 0.51146 0.51812 Eigenvalues --- 0.52831 0.53548 0.54252 0.54848 0.55791 Eigenvalues --- 0.59984 0.64801 1.31138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.40054794D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25626 -0.26200 0.00575 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023818 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 3.37627 0.00001 0.00000 0.00004 0.00004 3.37631 R2 3.16960 -0.00001 0.00000 -0.00001 -0.00001 3.16959 R3 2.59039 -0.00000 0.00000 -0.00000 0.00000 2.59040 R4 2.64791 0.00002 -0.00000 0.00004 0.00004 2.64795 R5 1.82477 0.00000 -0.00000 0.00000 0.00000 1.82478 R6 2.68052 0.00002 -0.00001 0.00003 0.00002 2.68054 R7 2.57675 0.00000 -0.00000 0.00000 -0.00000 2.57675 R8 2.49982 0.00000 -0.00000 -0.00001 -0.00001 2.49981 R9 2.57475 0.00001 -0.00000 0.00000 0.00000 2.57475 R10 2.49547 -0.00000 0.00000 0.00000 0.00000 2.49548 R11 2.55076 0.00000 0.00000 0.00001 0.00001 2.55077 R12 2.74056 0.00000 -0.00000 0.00001 0.00000 2.74056 R13 2.54969 -0.00001 -0.00000 -0.00001 -0.00001 2.54968 R14 2.51394 0.00000 -0.00000 0.00000 0.00000 2.51394 R15 2.18472 0.00001 0.00000 0.00000 0.00000 2.18472 R16 2.03997 -0.00000 -0.00000 -0.00000 -0.00000 2.03997 R17 2.03722 -0.00000 -0.00000 -0.00000 -0.00000 2.03722 R18 2.95422 -0.00001 -0.00002 -0.00004 -0.00005 2.95417 R19 2.05157 -0.00000 -0.00000 -0.00000 -0.00000 2.05157 R20 2.06014 0.00000 0.00000 0.00000 0.00000 2.06015 R21 2.95431 0.00000 0.00002 0.00001 0.00002 2.95433 R22 2.81423 0.00001 0.00001 0.00003 0.00003 2.81427 R23 2.64695 -0.00001 0.00000 -0.00001 -0.00000 2.64695 R24 2.64102 0.00001 -0.00000 0.00001 0.00001 2.64103 R25 2.61717 -0.00000 -0.00001 -0.00001 -0.00001 2.61716 R26 2.04352 -0.00000 -0.00000 -0.00000 -0.00001 2.04352 R27 2.62817 0.00001 0.00000 0.00002 0.00002 2.62819 R28 2.63893 -0.00000 -0.00000 -0.00001 -0.00002 2.63891 R29 2.05566 -0.00000 -0.00000 -0.00000 -0.00001 2.05565 R30 2.58698 -0.00002 -0.00000 -0.00003 -0.00003 2.58695 R31 2.59617 -0.00000 0.00000 -0.00000 -0.00000 2.59617 R32 2.04756 -0.00000 -0.00000 -0.00000 -0.00000 2.04756 R33 2.68160 -0.00001 -0.00001 -0.00001 -0.00002 2.68158 R34 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04036 R35 2.78487 0.00001 0.00001 0.00001 0.00002 2.78489 R36 2.65124 -0.00000 0.00000 -0.00000 -0.00000 2.65124 R37 2.65329 0.00000 0.00000 0.00000 0.00001 2.65330 R38 2.62166 0.00000 -0.00000 0.00000 0.00000 2.62166 R39 2.04478 -0.00000 -0.00000 -0.00000 -0.00001 2.04477 R40 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R41 2.04504 -0.00000 -0.00000 -0.00000 -0.00000 2.04503 R42 2.65270 0.00000 0.00000 0.00000 0.00000 2.65271 R43 2.70201 -0.00001 -0.00000 -0.00001 -0.00001 2.70200 R44 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R45 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R46 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 A1 1.55096 0.00000 0.00000 0.00001 0.00001 1.55096 A2 1.92554 -0.00000 0.00000 -0.00001 -0.00000 1.92553 A3 1.79591 0.00000 -0.00000 0.00000 0.00000 1.79592 A4 1.79288 0.00001 -0.00000 0.00001 0.00001 1.79289 A5 1.90884 -0.00001 0.00000 -0.00002 -0.00002 1.90883 A6 2.11811 -0.00000 -0.00000 -0.00001 -0.00002 2.11809 A7 2.25621 0.00001 0.00000 0.00003 0.00003 2.25624 A8 1.96704 0.00001 0.00000 0.00002 0.00002 1.96706 A9 2.00247 -0.00001 0.00000 -0.00001 -0.00001 2.00247 A10 2.15459 0.00000 0.00000 0.00001 0.00001 2.15460 A11 2.12610 0.00000 -0.00000 0.00000 -0.00000 2.12609 A12 1.92466 0.00000 0.00000 0.00001 0.00001 1.92467 A13 2.21318 0.00000 -0.00000 0.00002 0.00002 2.21320 A14 2.14533 -0.00001 0.00000 -0.00003 -0.00003 2.14531 A15 1.96477 -0.00000 -0.00000 0.00000 0.00000 1.96477 A16 1.87986 -0.00000 0.00000 -0.00002 -0.00002 1.87983 A17 1.89904 0.00000 0.00000 0.00002 0.00003 1.89907 A18 1.92868 0.00000 0.00001 0.00001 0.00002 1.92869 A19 1.88128 -0.00000 -0.00001 0.00000 -0.00001 1.88127 A20 1.90972 -0.00000 0.00000 -0.00002 -0.00002 1.90970 A21 1.82714 -0.00000 -0.00000 -0.00001 -0.00001 1.82713 A22 1.96221 0.00000 0.00000 -0.00001 -0.00001 1.96220 A23 1.94542 -0.00000 0.00001 -0.00000 0.00001 1.94543 A24 1.95299 0.00000 0.00001 0.00003 0.00004 1.95303 A25 1.90905 0.00000 0.00002 0.00004 0.00006 1.90911 A26 1.86789 -0.00001 -0.00004 -0.00004 -0.00008 1.86781 A27 2.09663 -0.00000 -0.00000 -0.00001 -0.00001 2.09662 A28 2.14584 0.00001 0.00000 0.00002 0.00002 2.14586 A29 2.04029 -0.00001 0.00000 -0.00002 -0.00002 2.04028 A30 2.06679 0.00001 -0.00000 0.00002 0.00002 2.06681 A31 2.14633 -0.00001 -0.00000 -0.00003 -0.00004 2.14629 A32 2.06920 0.00000 0.00000 0.00002 0.00002 2.06922 A33 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 A34 2.08386 0.00001 -0.00000 0.00001 0.00001 2.08387 A35 2.14519 -0.00001 0.00000 -0.00001 -0.00001 2.14518 A36 2.08684 -0.00000 -0.00000 -0.00001 -0.00001 2.08682 A37 2.06214 -0.00000 0.00000 -0.00001 -0.00001 2.06213 A38 2.13379 0.00001 0.00000 0.00002 0.00002 2.13381 A39 2.03212 0.00000 0.00000 0.00001 0.00002 2.03214 A40 2.02660 -0.00000 0.00000 -0.00000 0.00000 2.02661 A41 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 A42 2.19353 0.00000 -0.00000 0.00001 0.00000 2.19354 A43 2.23760 0.00000 0.00000 0.00001 0.00001 2.23761 A44 2.03732 -0.00001 -0.00001 -0.00003 -0.00004 2.03729 A45 2.00824 0.00000 0.00001 0.00002 0.00002 2.00826 A46 1.95941 -0.00001 -0.00000 -0.00003 -0.00003 1.95939 A47 2.19520 0.00000 -0.00000 0.00000 0.00000 2.19520 A48 2.12747 0.00001 0.00000 0.00002 0.00003 2.12749 A49 1.95967 0.00000 -0.00000 0.00000 0.00000 1.95967 A50 2.09652 -0.00000 0.00000 0.00001 0.00001 2.09653 A51 2.22698 -0.00000 0.00000 -0.00001 -0.00001 2.22697 A52 1.98764 -0.00000 0.00000 -0.00000 -0.00000 1.98764 A53 2.11406 0.00000 0.00000 0.00001 0.00002 2.11408 A54 2.18144 -0.00000 -0.00001 -0.00001 -0.00001 2.18143 A55 2.11825 0.00000 0.00001 0.00001 0.00001 2.11826 A56 2.08510 -0.00000 -0.00000 -0.00001 -0.00001 2.08508 A57 2.07984 0.00000 -0.00000 -0.00000 -0.00000 2.07984 A58 2.10529 -0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.11132 0.00000 0.00000 0.00001 0.00001 2.11133 A60 2.06656 -0.00000 -0.00000 -0.00001 -0.00001 2.06655 A61 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A62 2.09714 -0.00000 -0.00000 -0.00000 -0.00000 2.09714 A63 2.09628 0.00000 -0.00000 0.00000 0.00000 2.09629 A64 2.09617 0.00000 -0.00000 0.00000 -0.00000 2.09617 A65 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A66 2.09369 0.00000 0.00000 0.00000 0.00001 2.09370 A67 2.08979 -0.00000 0.00000 -0.00000 -0.00000 2.08979 A68 2.09493 0.00000 0.00000 0.00000 0.00001 2.09493 A69 2.09846 -0.00000 -0.00000 -0.00000 -0.00000 2.09846 A70 2.10552 0.00000 0.00000 0.00000 0.00001 2.10552 A71 2.08517 -0.00000 -0.00000 -0.00000 -0.00000 2.08517 A72 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A73 3.14244 -0.00000 0.00001 -0.00000 0.00000 3.14245 A74 3.14156 -0.00000 -0.00002 -0.00003 -0.00006 3.14150 D1 -0.00817 -0.00000 0.00002 -0.00003 -0.00001 -0.00818 D2 3.08338 -0.00000 -0.00000 -0.00005 -0.00005 3.08333 D3 0.00303 0.00000 -0.00002 0.00003 0.00001 0.00305 D4 3.13910 0.00000 0.00001 0.00003 0.00004 3.13915 D5 -2.81374 -0.00000 -0.00009 -0.00024 -0.00033 -2.81407 D6 -0.68990 0.00000 -0.00007 -0.00022 -0.00029 -0.69020 D7 1.40746 -0.00001 -0.00012 -0.00028 -0.00040 1.40706 D8 0.00191 0.00001 -0.00006 0.00018 0.00012 0.00203 D9 3.13587 0.00000 0.00001 0.00002 0.00003 3.13590 D10 -0.00215 -0.00000 0.00003 -0.00014 -0.00011 -0.00226 D11 -3.14047 -0.00000 0.00002 -0.00004 -0.00002 -3.14049 D12 -0.00053 0.00000 -0.00005 0.00005 -0.00001 -0.00054 D13 -3.13448 0.00000 -0.00005 0.00001 -0.00004 -3.13452 D14 -0.00087 -0.00000 0.00007 -0.00014 -0.00007 -0.00094 D15 -3.13497 0.00000 -0.00000 0.00002 0.00002 -3.13495 D16 0.00178 0.00000 0.00002 0.00006 0.00008 0.00186 D17 3.14026 -0.00000 0.00002 -0.00003 -0.00001 3.14025 D18 3.13494 0.00000 0.00001 0.00010 0.00012 3.13506 D19 -0.00977 -0.00000 0.00002 0.00001 0.00003 -0.00974 D20 1.75626 0.00000 0.00001 0.00014 0.00015 1.75641 D21 -0.37426 0.00000 0.00000 0.00014 0.00015 -0.37411 D22 -2.44278 0.00000 0.00000 0.00016 0.00016 -2.44261 D23 -1.37601 0.00000 0.00002 0.00009 0.00011 -1.37590 D24 2.77666 -0.00000 0.00001 0.00010 0.00010 2.77676 D25 0.70813 0.00000 0.00000 0.00012 0.00012 0.70826 D26 0.01132 0.00000 -0.00002 0.00003 0.00001 0.01133 D27 -3.08245 0.00000 0.00000 0.00004 0.00005 -3.08241 D28 -0.00914 -0.00000 0.00001 -0.00001 -0.00000 -0.00915 D29 3.14149 -0.00000 0.00001 0.00000 0.00002 3.14151 D30 1.14406 0.00000 -0.00006 0.00017 0.00011 1.14417 D31 -0.98582 0.00000 -0.00007 0.00018 0.00011 -0.98572 D32 -3.05256 0.00000 -0.00004 0.00018 0.00014 -3.05241 D33 -3.03646 0.00000 -0.00005 0.00015 0.00010 -3.03637 D34 1.11684 -0.00000 -0.00006 0.00015 0.00009 1.11694 D35 -0.94989 0.00000 -0.00003 0.00016 0.00013 -0.94976 D36 -0.95038 -0.00000 -0.00006 0.00014 0.00008 -0.95030 D37 -3.08026 -0.00000 -0.00007 0.00014 0.00007 -3.08019 D38 1.13619 0.00000 -0.00003 0.00015 0.00011 1.13630 D39 -0.02443 -0.00000 0.00005 0.00002 0.00007 -0.02435 D40 -3.13375 -0.00000 0.00006 0.00002 0.00009 -3.13367 D41 2.02607 -0.00000 0.00006 0.00002 0.00008 2.02615 D42 -1.08326 -0.00000 0.00007 0.00003 0.00010 -1.08316 D43 -2.16607 0.00000 0.00006 0.00006 0.00013 -2.16595 D44 1.00778 0.00000 0.00008 0.00007 0.00014 1.00792 D45 0.11266 0.00000 -0.00004 0.00007 0.00003 0.11269 D46 -3.03688 0.00000 -0.00001 0.00009 0.00008 -3.03680 D47 -1.89944 0.00000 -0.00005 0.00005 -0.00000 -1.89944 D48 1.23421 0.00000 -0.00003 0.00007 0.00005 1.23426 D49 2.26473 -0.00000 -0.00006 0.00002 -0.00004 2.26469 D50 -0.88481 -0.00000 -0.00003 0.00004 0.00001 -0.88480 D51 -3.12551 -0.00000 0.00002 0.00001 0.00003 -3.12548 D52 -0.02937 0.00000 0.00001 0.00004 0.00005 -0.02932 D53 -0.01428 0.00000 0.00001 0.00001 0.00001 -0.01426 D54 3.08187 0.00000 -0.00000 0.00003 0.00003 3.08190 D55 0.04907 -0.00000 -0.00001 -0.00008 -0.00010 0.04898 D56 -3.12846 0.00000 -0.00004 -0.00001 -0.00004 -3.12850 D57 -3.06123 -0.00000 -0.00000 -0.00008 -0.00008 -3.06131 D58 0.04442 0.00000 -0.00002 -0.00000 -0.00003 0.04440 D59 3.13649 0.00000 0.00001 0.00003 0.00004 3.13654 D60 -0.03418 -0.00000 0.00001 -0.00002 -0.00001 -0.03419 D61 0.03831 -0.00000 0.00002 0.00001 0.00003 0.03834 D62 -3.13236 -0.00000 0.00002 -0.00004 -0.00002 -3.13239 D63 -3.11515 -0.00000 -0.00001 -0.00003 -0.00004 -3.11520 D64 0.05697 -0.00000 -0.00001 -0.00003 -0.00005 0.05692 D65 0.05599 0.00000 -0.00001 0.00002 0.00001 0.05601 D66 -3.05507 0.00000 -0.00001 0.00001 0.00001 -3.05506 D67 -0.02642 -0.00000 -0.00001 -0.00001 -0.00002 -0.02644 D68 3.08334 -0.00000 -0.00001 -0.00001 -0.00002 3.08332 D69 3.08138 0.00000 0.00000 0.00008 0.00008 3.08146 D70 -0.02360 -0.00000 0.00002 0.00000 0.00003 -0.02358 D71 0.05528 0.00000 0.00008 0.00005 0.00013 0.05542 D72 -3.14087 0.00000 0.00005 0.00004 0.00009 -3.14077 D73 -3.07847 -0.00000 0.00005 0.00003 0.00008 -3.07839 D74 0.00856 -0.00000 0.00002 0.00002 0.00004 0.00861 D75 0.00271 -0.00000 0.00001 -0.00002 -0.00001 0.00271 D76 3.13486 -0.00000 0.00000 -0.00003 -0.00003 3.13483 D77 -3.13285 -0.00000 -0.00002 -0.00002 -0.00004 -3.13289 D78 -0.00070 -0.00000 -0.00003 -0.00003 -0.00006 -0.00077 D79 -3.03896 -0.00000 -0.00014 -0.00002 -0.00016 -3.03912 D80 0.10094 -0.00000 -0.00013 -0.00001 -0.00015 0.10080 D81 0.11272 -0.00000 -0.00013 -0.00000 -0.00014 0.11259 D82 -3.03056 -0.00000 -0.00012 -0.00000 -0.00013 -3.03068 D83 3.14107 0.00000 0.00001 0.00001 0.00002 3.14109 D84 0.00667 -0.00000 0.00001 0.00001 0.00001 0.00668 D85 0.00116 0.00000 0.00001 0.00000 0.00001 0.00117 D86 -3.13325 0.00000 -0.00000 0.00000 0.00000 -3.13324 D87 3.14079 -0.00000 -0.00001 -0.00000 -0.00001 3.14077 D88 0.00193 0.00000 -0.00001 -0.00000 -0.00001 0.00192 D89 -0.00246 -0.00000 -0.00000 -0.00000 -0.00001 -0.00246 D90 -3.14131 -0.00000 -0.00000 -0.00000 -0.00001 -3.14132 D91 0.00059 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D92 -3.13930 -0.00000 -0.00001 -0.00000 -0.00001 -3.13931 D93 3.13517 0.00000 0.00000 -0.00000 0.00000 3.13517 D94 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D95 -0.00108 0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D96 3.14061 0.00000 -0.00000 0.00000 -0.00000 3.14061 D97 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D98 -0.00268 0.00000 -0.00000 0.00000 0.00000 -0.00268 D99 -0.00020 -0.00000 0.00000 0.00000 0.00001 -0.00020 D100 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D101 3.14129 -0.00000 0.00001 -0.00000 0.00001 3.14130 D102 -0.00054 0.00000 0.00001 0.00000 0.00001 -0.00053 D103 0.00198 0.00000 -0.00000 -0.00000 -0.00000 0.00198 D104 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13937 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D106 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001054 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-8.011073D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7866 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6773 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3708 -DE/DX = 0.0 ! ! R4 R(3,20) 1.4012 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9656 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4185 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3636 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3228 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3625 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3205 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3498 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4502 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3492 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3303 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1561 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0795 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0781 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5633 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0856 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0902 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5634 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4892 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4007 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3976 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3849 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3908 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3965 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0878 -DE/DX = 0.0 ! ! R30 R(19,20) 1.369 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3738 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0835 -DE/DX = 0.0 ! ! R33 R(23,24) 1.419 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0797 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4737 -DE/DX = 0.0 ! ! R36 R(25,26) 1.403 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4041 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3873 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0821 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4019 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0822 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4037 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3855 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0824 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0816 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8632 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.3252 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8983 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7246 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3686 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.3586 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2711 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.7031 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7334 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.4489 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8163 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.275 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8061 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9186 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.5728 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7078 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8069 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.5051 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7893 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4188 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.6875 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.4263 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.4643 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.898 -DE/DX = 0.0 ! ! A25 A(13,14,21) 109.3806 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.0223 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1281 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.9474 -DE/DX = 0.0 ! ! A29 A(16,15,20) 116.9002 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.4185 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.9754 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5564 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.6722 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.3966 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.9106 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.5669 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1518 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.2571 -DE/DX = 0.0 ! ! A39 A(18,19,20) 116.4318 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.1159 -DE/DX = 0.0 ! ! A41 A(3,20,19) 118.1734 -DE/DX = 0.0 ! ! A42 A(15,20,19) 125.6801 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2048 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7301 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0636 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2661 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7756 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8948 -DE/DX = 0.0 ! ! A49 A(1,23,24) 112.2808 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.122 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.5963 -DE/DX = 0.0 ! ! A52 A(9,24,23) 113.8833 -DE/DX = 0.0 ! ! A53 A(9,24,25) 121.1269 -DE/DX = 0.0 ! ! A54 A(23,24,25) 124.9875 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.3668 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4672 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.166 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.624 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.9695 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4053 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7345 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.1573 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.1082 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1017 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9386 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9597 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7364 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0306 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.233 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6373 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.4717 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.8908 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0488 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9982 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4679 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6645 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1739 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.8574 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -161.2153 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.5286 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 80.6415 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1097 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6722 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.123 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.9358 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0305 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.5923 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0501 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6205 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1021 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.9235 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.6187 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.5599 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.6263 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.4433 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.9609 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.8396 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.0907 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 40.5731 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6485 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6114 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5239 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9942 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.5496 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.4834 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.8987 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.9765 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.9905 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.4248 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.453 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.486 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.0988 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.3995 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.5509 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 116.0852 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0663 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.1069 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.7416 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.4551 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.0002 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -108.8299 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.7148 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.7593 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.696 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -179.0786 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.6826 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.8181 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 176.578 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.8118 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.2476 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -175.3954 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.5452 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7078 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -1.9581 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.1948 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.4712 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4852 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.264 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.2082 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -175.0425 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.5139 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.6623 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 176.5499 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.3524 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.1676 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.9583 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.3835 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4906 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1554 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6141 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.499 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0404 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -174.1198 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 5.7836 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.4585 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.6382 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9701 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3819 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0664 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5218 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9537 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.1106 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1407 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) -179.9838 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) 0.0336 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8689 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6322 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2704 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0617 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9439 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8409 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1535 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) -0.0116 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9746 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9828 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.031 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1135 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.956 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8727 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109179 5.353313 7.709356 2 9 0 -0.400353 7.461623 1.393801 3 9 0 2.903377 10.178707 4.789442 4 8 0 2.645781 5.928312 5.019348 5 1 0 1.713290 5.727380 4.869263 6 7 0 5.330446 6.025425 1.718776 7 7 0 4.963565 8.099244 2.540105 8 7 0 4.767360 7.161008 3.508411 9 7 0 1.845798 7.740630 8.744111 10 7 0 0.006729 9.108485 16.007622 11 6 0 5.297348 7.369478 1.491354 12 6 0 4.990808 5.933254 2.993954 13 6 0 4.369568 7.534868 4.851984 14 6 0 2.840201 7.330863 5.103680 15 6 0 1.969291 8.116899 4.070367 16 6 0 1.141475 7.424362 3.177564 17 6 0 0.399876 8.155120 2.264275 18 6 0 0.411218 9.545180 2.221420 19 6 0 1.248794 10.254385 3.084901 20 6 0 1.996178 9.509616 3.957150 21 6 0 2.488173 7.849563 6.454541 22 6 0 2.143903 7.134643 7.576052 23 6 0 1.709400 5.515774 9.330171 24 6 0 1.609029 6.874802 9.725960 25 6 0 1.265367 7.336669 11.082552 26 6 0 1.134183 6.435192 12.149542 27 6 0 0.810709 6.886991 13.420726 28 6 0 0.612141 8.257006 13.642127 29 6 0 0.741541 9.167569 12.581635 30 6 0 1.066391 8.706819 11.315975 31 6 0 0.277423 8.727304 14.950267 32 1 0 5.530114 7.817405 0.537143 33 1 0 4.898157 5.029254 3.573951 34 1 0 1.086610 6.344944 3.142320 35 1 0 -0.262575 10.042779 1.527355 36 1 0 2.508932 8.925095 6.584246 37 1 0 1.555422 4.638744 9.940824 38 1 0 1.288632 5.374129 12.004198 39 1 0 0.713504 6.185200 14.238753 40 1 0 0.587571 10.225060 12.753786 41 1 0 1.166027 9.406136 10.496905 42 1 0 4.644002 8.574728 5.000314 43 1 0 4.910416 6.912044 5.564774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115403 0.000000 3 F 5.695706 5.461461 0.000000 4 O 2.802625 4.977406 4.264395 0.000000 5 H 2.891847 4.421982 4.608360 0.965629 0.000000 6 N 6.834862 5.916953 5.706961 4.255659 4.806061 7 N 6.512204 5.521973 3.691620 4.028860 4.649194 8 N 5.289766 5.591708 3.771204 2.881591 3.637932 9 N 2.615218 7.690910 4.764672 4.218806 4.368658 10 N 9.347879 14.711956 11.635442 11.739687 11.764661 11 C 7.272749 5.699281 4.949772 4.642683 5.191554 12 C 5.556539 5.827608 5.060139 3.098612 3.781705 13 C 4.246541 5.892075 3.023823 2.362303 3.212962 14 C 3.351812 4.927625 2.865824 1.418471 1.973838 15 C 4.571566 3.634364 2.375002 2.479540 2.532504 16 C 5.075709 2.358058 3.645389 2.809496 2.463445 17 C 6.357731 1.370777 4.091318 4.194424 3.795384 18 C 7.111417 2.384284 3.634136 5.089539 4.825148 19 C 6.793110 3.657735 2.376727 4.940503 4.888096 20 C 5.600595 4.063053 1.401214 3.791568 3.900933 21 C 2.819478 5.839964 2.893071 2.403294 2.759929 22 C 1.786648 6.693310 4.196227 2.871211 3.080994 23 C 1.677277 8.439394 6.617155 4.430597 4.465926 24 C 2.575223 8.591091 6.079501 4.911506 4.991488 25 C 4.003020 9.831691 7.096723 6.375849 6.433926 26 C 4.672937 10.913035 8.444822 7.306266 7.337495 27 C 6.054580 12.101397 9.471733 8.652728 8.676800 28 C 6.772763 12.315814 9.344128 9.160285 9.196448 29 C 6.337041 11.374613 8.149491 8.444353 8.500581 30 C 5.033995 10.106997 6.938055 7.061309 7.131313 31 C 8.195727 13.632281 10.594554 10.586152 10.615455 32 H 8.319566 6.002573 5.527888 5.654928 6.140327 33 H 4.998498 6.224443 5.654505 2.823238 3.508361 34 H 4.784015 2.552518 4.550977 2.475446 1.938156 35 H 8.113780 2.588278 4.547850 6.130366 5.804744 36 H 3.766072 6.127513 2.224512 3.383540 3.714780 37 H 2.407635 9.211151 7.684068 5.203152 5.189487 38 H 4.372574 10.944900 8.817260 7.137023 7.156285 39 H 6.728520 12.956186 10.489668 9.423222 9.433796 40 H 7.176035 11.732938 8.294328 9.084041 9.146697 41 H 5.008526 9.439343 6.015845 6.654965 6.745598 42 H 4.913425 6.300116 2.376340 3.316137 4.088232 43 H 3.856916 6.775199 3.911577 2.528594 3.479767 6 7 8 9 10 6 N 0.000000 7 N 2.260510 0.000000 8 N 2.193036 1.362498 0.000000 9 N 8.027455 6.952609 6.023623 0.000000 10 N 15.556939 14.386202 13.516159 7.616548 0.000000 11 C 1.363560 1.320548 2.095916 8.040736 15.547888 12 C 1.322849 2.213195 1.349805 6.798676 14.292609 13 C 3.608144 2.452782 1.450241 4.643318 12.081344 14 C 4.400348 3.416285 2.507524 3.795983 11.405457 15 C 4.604521 3.362691 3.009770 4.690492 12.138079 16 C 4.651082 3.933216 3.650459 5.619834 12.989776 17 C 5.398490 4.572358 4.648768 6.652125 13.781983 18 C 6.069607 4.787081 5.129970 6.918086 13.799046 19 C 6.034093 4.329082 4.704109 6.221096 13.032749 20 C 5.316695 3.578065 3.660160 5.105577 12.220175 21 C 5.816654 4.638180 3.787939 2.380471 9.950066 22 C 6.759594 5.851642 4.840343 1.349240 8.919357 23 C 8.444232 7.960459 6.778702 2.304789 7.771423 24 C 8.870478 8.024256 6.979605 1.330317 6.856820 25 C 10.291964 9.339785 8.346402 2.443029 5.383290 26 C 11.250663 10.477334 9.401911 3.715848 4.827259 27 C 12.574019 11.709128 10.676337 4.865269 3.503349 28 C 13.015708 11.925379 11.007236 5.077314 2.585944 29 C 12.203804 10.945279 10.127038 4.240535 3.504401 30 C 10.838739 9.621487 8.777514 2.855780 4.826569 31 C 14.418930 13.280305 12.390677 6.476859 1.156103 32 H 2.155763 2.100540 3.137051 8.996355 16.477573 33 H 2.149630 3.240055 2.136768 6.587792 13.970052 34 H 4.487618 4.297791 3.787863 5.822746 13.203004 35 H 6.888952 5.667056 6.126127 7.862995 14.512875 36 H 6.327862 4.802326 4.203958 2.551023 9.751649 37 H 9.152910 8.852183 7.619337 3.337384 7.693054 38 H 11.070247 10.511919 9.352694 4.066808 5.622819 39 H 13.345094 12.593052 11.512002 5.821731 3.489130 40 H 12.724121 11.313165 10.598868 4.881908 3.488777 41 H 10.287232 8.912908 8.176139 2.511630 5.639199 42 H 4.211727 2.526032 2.059028 4.747808 11.956171 43 H 3.969158 3.249752 2.076313 4.492953 11.744087 11 12 13 14 15 11 C 0.000000 12 C 2.101074 0.000000 13 C 3.490267 2.530491 0.000000 14 C 4.368977 3.321048 1.563308 0.000000 15 C 4.276203 3.880275 2.590563 1.563353 0.000000 16 C 4.485265 4.132127 3.638197 2.569889 1.400708 17 C 5.019947 5.152259 4.779059 3.833641 2.393009 18 C 5.398235 5.883490 5.160402 4.371564 2.808234 19 C 5.220428 5.716914 4.500843 3.892945 2.461525 20 C 4.643066 4.762973 3.214550 2.602665 1.397569 21 C 5.723213 4.680927 2.491358 1.489228 2.454587 22 C 6.857325 5.526646 3.540383 2.576035 3.644880 23 C 8.817973 7.147697 5.586358 4.736717 5.873580 24 C 9.036434 7.592288 5.640204 4.805127 5.801580 25 C 10.404279 9.015203 6.963858 6.182802 7.090487 26 C 11.480497 9.947376 8.058000 7.304581 8.294494 27 C 12.754318 11.273882 9.300998 8.572579 9.501800 28 C 13.052974 11.745472 9.586780 8.872827 9.668509 29 C 12.123648 10.974547 8.693434 7.981083 8.663312 30 C 10.780197 9.609877 7.353069 6.605472 7.325440 31 C 14.428640 13.152039 10.960970 10.270012 11.027567 32 H 1.079508 3.142737 4.477114 5.322182 5.025220 33 H 3.158039 1.078052 2.861971 3.445672 4.284652 34 H 4.637421 3.928647 3.888019 2.809635 2.186372 35 H 6.169326 6.829139 6.228926 5.456354 3.893218 36 H 6.011053 5.291599 2.897486 2.200771 2.695178 37 H 9.635998 7.857266 6.496402 5.682968 6.836016 38 H 11.426772 9.757214 8.081777 7.338483 8.422100 39 H 13.598174 12.033467 10.163653 9.449072 10.426148 40 H 12.537094 11.535268 9.164011 8.483799 9.041862 41 H 10.115124 9.109562 6.754957 6.016352 6.603617 42 H 3.767265 3.335137 1.085644 2.193532 2.868534 43 H 4.117245 2.752018 1.090181 2.161899 3.512143 16 17 18 19 20 16 C 0.000000 17 C 1.384946 0.000000 18 C 2.438310 1.390766 0.000000 19 C 2.833573 2.408527 1.396461 0.000000 20 C 2.384650 2.692334 2.350770 1.368972 0.000000 21 C 3.568328 4.691767 5.010806 4.321309 3.038881 22 C 4.520563 5.683131 6.122497 5.541160 4.331140 23 C 6.466824 7.655579 8.273798 7.853025 6.700923 24 C 6.588027 7.666681 8.055047 7.460229 6.353841 25 C 7.906445 8.898368 9.172063 8.513270 7.485127 26 C 9.026345 10.060610 10.428917 9.837027 8.792634 27 C 10.262579 11.235806 11.517379 10.879363 9.891550 28 C 10.510973 11.380287 11.494881 10.763358 9.863233 29 C 9.572631 10.372546 10.372356 9.572170 8.721975 30 C 8.239178 9.092958 9.156584 8.377280 7.460649 31 C 11.876058 12.699479 12.755797 12.002602 11.154136 32 H 5.136775 5.423687 5.659071 5.546137 5.200839 33 H 4.472843 5.632124 6.508114 6.392105 5.351819 34 H 1.081385 2.125865 3.397899 3.913225 3.392110 35 H 3.398626 2.131935 1.087809 2.180588 3.360079 36 H 3.965806 4.868586 4.880488 3.949732 2.739747 37 H 7.326165 8.522299 9.217999 8.867532 7.728131 38 H 9.062812 10.168082 10.671001 10.167219 9.075123 39 H 11.138608 12.139484 12.481873 11.885001 10.881561 40 H 9.992734 10.693443 10.555760 9.691513 8.937384 41 H 7.582927 8.362310 8.311000 7.460844 6.593046 42 H 4.112597 5.067009 5.155627 4.244702 2.995526 43 H 4.490674 5.725688 6.193077 5.543328 4.221921 21 22 23 24 25 21 C 0.000000 22 C 1.373834 0.000000 23 C 3.784482 2.426203 0.000000 24 C 3.524945 2.230630 1.419042 0.000000 25 C 4.814229 3.620522 2.565865 1.473691 0.000000 26 C 6.022190 4.735565 3.020771 2.508483 1.402975 27 C 7.229673 5.999913 4.406872 3.780048 2.424043 28 C 7.439549 6.356355 5.226020 4.270906 2.797346 29 C 6.506086 5.581691 4.984414 3.763535 2.423601 30 C 5.137109 4.197594 3.813088 2.485737 1.404061 31 C 8.822426 7.771702 6.629476 5.700730 4.227188 32 H 6.653573 7.840844 9.859651 10.034828 11.385290 33 H 4.696803 5.294845 6.598404 7.216067 8.654502 34 H 3.898598 4.625957 6.274145 6.625556 8.003922 35 H 6.054252 7.129876 9.233980 8.986439 10.047856 36 H 1.083524 2.079097 4.450036 3.857964 4.929939 37 H 4.830481 3.488261 1.079716 2.246997 2.943888 38 H 6.193978 4.841423 2.710633 2.746824 2.168303 39 H 8.155582 6.880340 5.053130 4.652185 3.404709 40 H 6.995410 6.227502 5.929335 4.629831 3.405177 41 H 4.528984 3.827180 4.097736 2.682957 2.153031 42 H 2.699673 3.867656 6.059435 5.867924 7.066935 43 H 2.745522 3.427592 5.135591 5.311875 6.626656 26 27 28 29 30 26 C 0.000000 27 C 1.387323 0.000000 28 C 2.412331 1.401923 0.000000 29 C 2.794058 2.431028 1.403750 0.000000 30 C 2.420685 2.794123 2.412396 1.385538 0.000000 31 C 3.719122 2.451661 1.429842 2.453498 3.719001 32 H 12.493300 13.752279 14.004296 13.031622 11.700389 33 H 9.470213 10.822079 11.408614 10.749022 9.388602 34 H 9.007801 10.296386 10.683026 9.858345 8.508084 35 H 11.304710 12.351648 12.276880 11.134242 9.968351 36 H 6.249966 7.333163 7.338790 6.257087 4.951548 37 H 2.878039 4.209386 5.261296 5.305332 4.321970 38 H 1.082051 2.126902 3.383996 3.875942 3.410258 39 H 2.145756 1.082187 2.158383 3.411943 3.876303 40 H 3.876467 3.411350 2.159396 1.082418 2.145140 41 H 3.399813 3.875702 3.394069 2.140841 1.081595 42 H 8.246691 9.404569 9.541372 8.547344 7.259774 43 H 7.605689 8.861389 9.248120 8.467778 7.146612 31 32 33 34 35 31 C 0.000000 32 H 15.367395 0.000000 33 H 12.823701 4.170775 0.000000 34 H 12.073029 5.357221 4.055273 0.000000 35 H 13.498023 6.283952 7.480451 4.254690 0.000000 36 H 8.660776 6.849962 5.472463 4.530677 5.873893 37 H 6.591216 10.692581 7.201628 7.024995 10.163422 38 H 4.576641 12.468084 9.176964 8.917185 11.574401 39 H 2.675577 14.614991 11.514579 11.103854 13.319658 40 H 2.676564 13.396713 11.395039 10.377120 11.260050 41 H 4.591607 10.989367 9.000732 7.966626 9.104891 42 H 10.867007 4.612877 3.830077 4.591200 6.187982 43 H 10.622960 5.145948 2.740150 4.561949 7.270632 36 37 38 39 40 36 H 0.000000 37 H 5.527078 0.000000 38 H 6.593509 2.206690 0.000000 39 H 8.325987 4.644626 2.445781 0.000000 40 H 6.591264 6.329014 4.958316 4.305979 0.000000 41 H 4.164576 4.815483 4.306279 4.957886 2.469567 42 H 2.681440 7.031353 8.399805 10.320243 8.904749 43 H 3.295273 5.964369 7.546436 9.663349 9.019145 41 42 43 41 H 0.000000 42 H 6.557443 0.000000 43 H 6.675842 1.775981 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3069104 0.0580071 0.0547624 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.94303 -24.69341 -24.68142 -19.17035 -14.41805 Alpha occ. eigenvalues -- -14.36812 -14.35431 -14.33528 -14.32266 -10.29884 Alpha occ. eigenvalues -- -10.28707 -10.27168 -10.27118 -10.26247 -10.25944 Alpha occ. eigenvalues -- -10.25233 -10.25215 -10.24677 -10.24034 -10.23531 Alpha occ. eigenvalues -- -10.23253 -10.22891 -10.21823 -10.21486 -10.21420 Alpha occ. eigenvalues -- -10.21191 -10.20760 -10.19466 -10.18266 -10.14992 Alpha occ. eigenvalues -- -8.02793 -5.99007 -5.98634 -5.98530 -1.22775 Alpha occ. eigenvalues -- -1.21101 -1.09901 -1.08204 -1.02199 -0.93716 Alpha occ. eigenvalues -- -0.92538 -0.90212 -0.87972 -0.86426 -0.86133 Alpha occ. eigenvalues -- -0.85380 -0.82147 -0.78920 -0.78684 -0.75849 Alpha occ. eigenvalues -- -0.74772 -0.73556 -0.68737 -0.67826 -0.64870 Alpha occ. eigenvalues -- -0.64647 -0.63083 -0.62094 -0.61846 -0.60876 Alpha occ. eigenvalues -- -0.59777 -0.58224 -0.56658 -0.56145 -0.54512 Alpha occ. eigenvalues -- -0.53495 -0.52881 -0.51902 -0.50966 -0.50550 Alpha occ. eigenvalues -- -0.49557 -0.48506 -0.47616 -0.47395 -0.47080 Alpha occ. eigenvalues -- -0.46987 -0.45782 -0.45581 -0.45042 -0.44661 Alpha occ. eigenvalues -- -0.44163 -0.43820 -0.43297 -0.42581 -0.42499 Alpha occ. eigenvalues -- -0.42066 -0.40620 -0.39787 -0.39240 -0.39011 Alpha occ. eigenvalues -- -0.38759 -0.38080 -0.37177 -0.36082 -0.35927 Alpha occ. eigenvalues -- -0.35091 -0.34329 -0.33894 -0.33185 -0.32893 Alpha occ. eigenvalues -- -0.30989 -0.30180 -0.29189 -0.28687 -0.27459 Alpha occ. eigenvalues -- -0.26466 -0.24690 -0.20375 Alpha virt. eigenvalues -- -0.17253 -0.09356 -0.04705 -0.03642 -0.02293 Alpha virt. eigenvalues -- -0.02066 -0.01778 -0.01172 -0.00576 -0.00415 Alpha virt. eigenvalues -- 0.00330 0.00547 0.00729 0.00890 0.01156 Alpha virt. eigenvalues -- 0.01348 0.01981 0.02185 0.02615 0.02919 Alpha virt. eigenvalues -- 0.03146 0.03470 0.03896 0.04043 0.04587 Alpha virt. eigenvalues -- 0.04728 0.05005 0.05254 0.05808 0.05944 Alpha virt. eigenvalues -- 0.06218 0.06407 0.06717 0.07113 0.07368 Alpha virt. eigenvalues -- 0.07612 0.07825 0.08147 0.08413 0.08532 Alpha virt. eigenvalues -- 0.08857 0.09403 0.09843 0.09881 0.10089 Alpha virt. eigenvalues -- 0.10475 0.10596 0.10661 0.10871 0.11368 Alpha virt. eigenvalues -- 0.11510 0.11660 0.12153 0.12253 0.12456 Alpha virt. eigenvalues -- 0.12590 0.12735 0.12925 0.13026 0.13109 Alpha virt. eigenvalues -- 0.13288 0.13544 0.13632 0.13837 0.14017 Alpha virt. eigenvalues -- 0.14158 0.14413 0.14545 0.14811 0.14894 Alpha virt. eigenvalues -- 0.15407 0.15654 0.15816 0.16058 0.16109 Alpha virt. eigenvalues -- 0.16533 0.16752 0.16934 0.17402 0.17524 Alpha virt. eigenvalues -- 0.17932 0.18245 0.18460 0.18525 0.18747 Alpha virt. eigenvalues -- 0.18838 0.19020 0.19328 0.19607 0.19822 Alpha virt. eigenvalues -- 0.19963 0.20331 0.20556 0.20695 0.21013 Alpha virt. eigenvalues -- 0.21186 0.21644 0.21839 0.22237 0.22461 Alpha virt. eigenvalues -- 0.22686 0.22710 0.22936 0.23308 0.23395 Alpha virt. eigenvalues -- 0.23772 0.23895 0.24002 0.24231 0.24426 Alpha virt. eigenvalues -- 0.24856 0.25015 0.25239 0.25715 0.25737 Alpha virt. eigenvalues -- 0.25870 0.26141 0.26385 0.26579 0.26891 Alpha virt. eigenvalues -- 0.27107 0.27320 0.27538 0.27975 0.28254 Alpha virt. eigenvalues -- 0.28467 0.28687 0.28877 0.29128 0.29378 Alpha virt. eigenvalues -- 0.29970 0.30038 0.30310 0.30458 0.30750 Alpha virt. eigenvalues -- 0.31002 0.31143 0.31357 0.31715 0.32128 Alpha virt. eigenvalues -- 0.32425 0.32761 0.33300 0.33412 0.33871 Alpha virt. eigenvalues -- 0.34190 0.34582 0.34725 0.34968 0.35252 Alpha virt. eigenvalues -- 0.35779 0.36110 0.36120 0.36678 0.36904 Alpha virt. eigenvalues -- 0.37157 0.37338 0.37930 0.38471 0.38905 Alpha virt. eigenvalues -- 0.39013 0.39815 0.40219 0.40492 0.40848 Alpha virt. eigenvalues -- 0.41503 0.41862 0.42165 0.42784 0.43190 Alpha virt. eigenvalues -- 0.43484 0.43793 0.44173 0.44461 0.45317 Alpha virt. eigenvalues -- 0.45564 0.45880 0.46790 0.47210 0.47806 Alpha virt. eigenvalues -- 0.48648 0.48994 0.49928 0.50513 0.51083 Alpha virt. eigenvalues -- 0.52214 0.52514 0.53041 0.53543 0.54302 Alpha virt. eigenvalues -- 0.54463 0.55298 0.56083 0.56554 0.57128 Alpha virt. eigenvalues -- 0.57190 0.57401 0.58718 0.59122 0.59562 Alpha virt. eigenvalues -- 0.59797 0.60199 0.60380 0.60710 0.61427 Alpha virt. eigenvalues -- 0.61637 0.62166 0.62424 0.62847 0.62907 Alpha virt. eigenvalues -- 0.63274 0.63695 0.64197 0.64447 0.64579 Alpha virt. eigenvalues -- 0.65190 0.65927 0.66408 0.66710 0.67416 Alpha virt. eigenvalues -- 0.67676 0.68047 0.68581 0.68818 0.69352 Alpha virt. eigenvalues -- 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Alpha virt. eigenvalues -- 2.33985 2.34878 2.37776 2.38812 2.38976 Alpha virt. eigenvalues -- 2.40821 2.41837 2.42343 2.43316 2.43982 Alpha virt. eigenvalues -- 2.45142 2.45748 2.47519 2.50501 2.52247 Alpha virt. eigenvalues -- 2.57062 2.58190 2.59109 2.59289 2.59545 Alpha virt. eigenvalues -- 2.60536 2.61017 2.61447 2.62463 2.63290 Alpha virt. eigenvalues -- 2.64579 2.66016 2.66468 2.67046 2.67221 Alpha virt. eigenvalues -- 2.68205 2.68997 2.69392 2.70980 2.71363 Alpha virt. eigenvalues -- 2.71462 2.72370 2.73642 2.73931 2.76057 Alpha virt. eigenvalues -- 2.76344 2.76760 2.78153 2.78427 2.79131 Alpha virt. eigenvalues -- 2.79249 2.79725 2.81069 2.82504 2.82884 Alpha virt. eigenvalues -- 2.83679 2.84944 2.85251 2.86630 2.87353 Alpha virt. eigenvalues -- 2.88499 2.88665 2.89511 2.90717 2.91897 Alpha virt. eigenvalues -- 2.92063 2.93052 2.95092 2.96417 2.96622 Alpha virt. eigenvalues -- 2.97051 2.98838 2.99511 3.01393 3.01758 Alpha virt. eigenvalues -- 3.04301 3.06243 3.06346 3.07026 3.07854 Alpha virt. eigenvalues -- 3.09715 3.10535 3.11527 3.11820 3.12732 Alpha virt. eigenvalues -- 3.13216 3.14946 3.17470 3.19036 3.19135 Alpha virt. eigenvalues -- 3.19641 3.20501 3.24127 3.25775 3.26569 Alpha virt. eigenvalues -- 3.31098 3.33633 3.35862 3.38719 3.41923 Alpha virt. eigenvalues -- 3.42184 3.45493 3.47006 3.50728 3.51404 Alpha virt. eigenvalues -- 3.53595 3.56626 3.56784 3.60803 3.63736 Alpha virt. eigenvalues -- 3.66258 3.66809 3.67092 3.71306 3.74697 Alpha virt. eigenvalues -- 3.78523 3.80297 3.81294 3.82960 3.84508 Alpha virt. eigenvalues -- 3.85658 3.86741 3.89247 3.89999 3.91266 Alpha virt. eigenvalues -- 3.93189 3.94714 3.95388 3.96640 3.96675 Alpha virt. eigenvalues -- 3.98930 3.99909 4.01772 4.04038 4.05210 Alpha virt. eigenvalues -- 4.07771 4.10791 4.12200 4.13297 4.14507 Alpha virt. eigenvalues -- 4.17384 4.19301 4.23385 4.28875 4.42148 Alpha virt. eigenvalues -- 4.46810 4.55169 4.60193 4.63760 4.80053 Alpha virt. eigenvalues -- 4.81586 4.81714 4.84620 4.86502 5.06949 Alpha virt. eigenvalues -- 5.11490 5.20014 5.42942 5.44849 5.69993 Alpha virt. eigenvalues -- 6.34382 6.41534 6.45229 6.52661 6.68411 Alpha virt. eigenvalues -- 6.77918 8.01516 17.24758 17.48335 17.51604 Alpha virt. eigenvalues -- 23.51195 23.57621 23.68757 23.75997 23.79207 Alpha virt. eigenvalues -- 23.86535 23.87309 23.90826 23.92489 23.93029 Alpha virt. eigenvalues -- 23.93299 23.94303 23.97969 24.00330 24.05854 Alpha virt. eigenvalues -- 24.06484 24.08515 24.09301 24.15215 24.16431 Alpha virt. eigenvalues -- 24.44234 35.47000 35.52944 35.62358 35.67620 Alpha virt. eigenvalues -- 35.87620 49.95891 66.80195 66.84614 189.19310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.168432 -0.000241 -0.001221 0.094889 -0.104311 -0.001999 2 F -0.000241 9.201797 0.000459 -0.000123 0.002281 0.000192 3 F -0.001221 0.000459 9.143577 -0.002289 -0.001186 -0.000164 4 O 0.094889 -0.000123 -0.002289 7.922942 0.201013 0.003404 5 H -0.104311 0.002281 -0.001186 0.201013 0.545584 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22 C -1.755802 0.000209 0.102072 -0.462916 0.121999 0.019145 23 C -5.509520 0.000040 0.001219 0.003632 0.028299 -0.000254 24 C 3.771925 -0.000020 -0.007440 -0.085029 0.065121 0.000535 25 C 0.440662 0.000002 -0.000356 -0.000173 0.007481 0.000003 26 C -0.619803 0.000001 0.000029 -0.003339 0.008247 0.000001 27 C -0.318312 0.000000 0.000007 -0.000109 0.000967 -0.000000 28 C -0.043193 0.000000 -0.000002 0.000004 -0.000122 0.000000 29 C 0.125763 -0.000000 -0.000057 0.000553 -0.001934 -0.000001 30 C 0.763251 -0.000003 0.000160 0.004410 -0.008387 -0.000007 31 C -0.022361 0.000000 -0.000000 0.000002 -0.000009 -0.000000 32 H 0.000136 -0.000105 -0.000036 -0.000216 0.000260 -0.070245 33 H 0.002428 -0.000073 -0.000208 -0.001866 -0.000019 -0.051580 34 H 0.019605 -0.026589 0.000005 0.012867 -0.041694 0.002973 35 H -0.000094 -0.005027 0.004313 -0.000572 0.000311 -0.000208 36 H 0.023851 -0.000303 0.018056 0.025420 0.008027 -0.000866 37 H -0.265291 0.000001 -0.000002 -0.000844 -0.002465 0.000003 38 H 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C -0.220692 1.514825 11.787429 0.204502 0.388680 1.104597 22 C -0.055604 1.344623 0.204502 25.136144 1.373454 -8.110756 23 C -0.025466 -0.058783 0.388680 1.373454 18.980307 -6.957255 24 C -0.076243 -0.024616 1.104597 -8.110756 -6.957255 18.268788 25 C -0.011989 0.023881 -0.005611 -0.416198 -1.032269 1.009078 26 C -0.003636 -0.002640 0.294245 -2.058819 1.074987 -0.374503 27 C 0.000057 -0.001428 0.027364 0.657680 -0.436234 0.080884 28 C 0.000063 0.002275 -0.027333 -0.106908 -0.225373 -0.824476 29 C 0.004375 -0.010473 0.089433 -0.294585 0.247318 0.122080 30 C 0.013323 0.026900 -0.422880 0.125506 -2.588754 0.153908 31 C -0.000009 -0.000011 -0.003846 0.053013 -0.018486 0.356853 32 H 0.004309 -0.003304 0.001122 0.000745 0.000034 0.000033 33 H -0.002862 0.010551 0.011200 -0.001212 -0.002852 0.001637 34 H 0.059052 0.106411 0.062533 0.041312 0.001391 -0.009152 35 H -0.241715 0.199214 -0.003270 -0.003370 0.000087 -0.000152 36 H 0.132280 0.179629 0.248814 0.103653 -0.029200 -0.096234 37 H 0.000532 0.001029 0.004329 0.191153 0.661038 -0.272698 38 H -0.000178 -0.000074 0.005266 -0.097128 -0.079118 0.006208 39 H 0.000007 -0.000003 -0.000238 0.009221 0.017019 0.006458 40 H -0.000125 -0.000315 0.002157 0.003976 0.005682 0.003065 41 H 0.002244 0.004118 -0.002906 -0.024332 0.002232 0.025190 42 H 0.015902 -0.018643 0.168820 0.118088 0.002040 0.020667 43 H -0.025986 -0.092377 -0.107070 -0.064225 0.053026 -0.061206 25 26 27 28 29 30 1 S 0.440662 -0.619803 -0.318312 -0.043193 0.125763 0.763251 2 F 0.000002 0.000001 0.000000 0.000000 -0.000000 -0.000003 3 F -0.000356 0.000029 0.000007 -0.000002 -0.000057 0.000160 4 O -0.000173 -0.003339 -0.000109 0.000004 0.000553 0.004410 5 H 0.007481 0.008247 0.000967 -0.000122 -0.001934 -0.008387 6 N 0.000003 0.000001 -0.000000 0.000000 -0.000001 -0.000007 7 N 0.000031 -0.000010 0.000002 0.000000 0.000003 0.000053 8 N -0.001122 -0.000390 0.000013 0.000004 0.000136 0.001477 9 N -0.429090 -0.251954 -0.054235 0.007191 0.194904 0.518577 10 N 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10.095904 -0.538606 0.910516 -1.018706 -0.925259 27 C -2.835204 -0.538606 11.975324 -1.129985 -2.115860 -0.533281 28 C 0.505183 0.910516 -1.129985 16.253183 -0.005064 0.004089 29 C -1.795501 -1.018706 -2.115860 -0.005064 12.240106 -1.214829 30 C 0.532110 -0.925259 -0.533281 0.004089 -1.214829 9.766061 31 C -2.125000 -1.767853 1.630545 -12.344945 -0.499414 -0.294500 32 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000001 33 H 0.000211 -0.000005 0.000003 -0.000001 -0.000012 0.000022 34 H -0.001207 -0.000659 -0.000098 0.000043 0.000101 0.001059 35 H 0.000065 0.000016 0.000002 0.000001 -0.000016 -0.000035 36 H 0.058203 0.006812 0.005765 -0.001039 -0.039127 -0.026751 37 H -0.089087 -0.003081 0.048129 0.000715 -0.004841 -0.080850 38 H -0.038295 0.529571 0.010188 -0.001283 -0.048975 0.016198 39 H 0.072886 -0.029797 0.257002 -0.003676 0.084404 0.011139 40 H 0.047192 0.027901 0.055044 -0.034882 0.300399 -0.027768 41 H -0.079434 -0.013772 -0.036624 -0.044863 0.053163 0.431598 42 H -0.000578 0.000353 -0.000271 -0.000092 -0.000355 -0.001787 43 H -0.002700 0.000233 0.000504 -0.000111 0.000381 -0.003262 31 32 33 34 35 36 1 S -0.022361 0.000136 0.002428 0.019605 -0.000094 0.023851 2 F 0.000000 -0.000105 -0.000073 -0.026589 -0.005027 -0.000303 3 F -0.000000 -0.000036 -0.000208 0.000005 0.004313 0.018056 4 O 0.000002 -0.000216 -0.001866 0.012867 -0.000572 0.025420 5 H -0.000009 0.000260 -0.000019 -0.041694 0.000311 0.008027 6 N -0.000000 -0.070245 -0.051580 0.002973 -0.000208 -0.000866 7 N 0.000000 -0.075797 0.006416 0.004053 0.001685 -0.000973 8 N -0.000000 0.013036 -0.081030 0.015644 -0.000561 -0.002204 9 N -0.003430 -0.000001 -0.000455 0.001115 0.000071 -0.072147 10 N -0.764676 -0.000000 -0.000000 -0.000000 -0.000000 0.000008 11 C 0.000000 0.437387 0.024594 0.009011 0.000626 0.000548 12 C 0.000000 0.021289 0.423380 -0.015045 0.000040 -0.002738 13 C 0.000089 0.012614 0.002215 -0.095707 -0.002918 -0.029584 14 C -0.000339 -0.005796 0.003942 -0.126633 -0.010149 -0.221614 15 C -0.000255 0.000961 0.020483 -0.162378 -0.007345 -0.080868 16 C 0.000041 -0.000217 -0.010876 0.500659 -0.079024 -0.013570 17 C 0.000002 -0.006085 -0.014075 -0.037763 -0.321383 -0.027287 18 C 0.000000 -0.004524 0.000535 -0.089902 0.662717 0.003373 19 C -0.000009 0.004309 -0.002862 0.059052 -0.241715 0.132280 20 C -0.000011 -0.003304 0.010551 0.106411 0.199214 0.179629 21 C -0.003846 0.001122 0.011200 0.062533 -0.003270 0.248814 22 C 0.053013 0.000745 -0.001212 0.041312 -0.003370 0.103653 23 C -0.018486 0.000034 -0.002852 0.001391 0.000087 -0.029200 24 C 0.356853 0.000033 0.001637 -0.009152 -0.000152 -0.096234 25 C -2.125000 0.000001 0.000211 -0.001207 0.000065 0.058203 26 C -1.767853 0.000000 -0.000005 -0.000659 0.000016 0.006812 27 C 1.630545 -0.000000 0.000003 -0.000098 0.000002 0.005765 28 C -12.344945 0.000000 -0.000001 0.000043 0.000001 -0.001039 29 C -0.499414 0.000000 -0.000012 0.000101 -0.000016 -0.039127 30 C -0.294500 0.000001 0.000022 0.001059 -0.000035 -0.026751 31 C 23.738254 0.000000 0.000000 0.000002 -0.000000 -0.001029 32 H 0.000000 0.470632 0.000513 -0.000468 -0.000189 0.000214 33 H 0.000000 0.000513 0.459787 -0.002808 -0.000030 -0.000122 34 H 0.000002 -0.000468 -0.002808 0.580349 -0.003402 -0.006782 35 H -0.000000 -0.000189 -0.000030 -0.003402 0.588441 0.000164 36 H -0.001029 0.000214 -0.000122 -0.006782 0.000164 0.562398 37 H 0.003340 -0.000000 -0.000255 0.000640 -0.000002 0.001042 38 H 0.040826 0.000000 0.000020 -0.000069 0.000000 -0.000440 39 H -0.133676 -0.000000 -0.000000 -0.000000 -0.000000 0.000029 40 H -0.087973 -0.000000 -0.000000 -0.000004 0.000000 0.000887 41 H 0.036564 0.000000 0.000007 0.000105 -0.000018 -0.010574 42 H 0.000012 -0.000876 0.001751 0.007629 -0.000982 -0.029924 43 H 0.000012 0.000545 -0.009453 -0.004986 0.000252 -0.002428 37 38 39 40 41 42 1 S -0.265291 0.052461 -0.001520 -0.000862 0.008182 -0.011615 2 F 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000085 3 F -0.000002 0.000003 -0.000000 0.000002 -0.000020 -0.026032 4 O -0.000844 0.000060 0.000001 0.000001 0.000035 0.001246 5 H -0.002465 0.000476 -0.000002 0.000014 -0.000156 -0.004998 6 N 0.000003 -0.000000 -0.000000 -0.000000 0.000002 0.007999 7 N 0.000033 -0.000004 0.000000 0.000000 -0.000010 0.008807 8 N 0.000161 -0.000031 0.000000 -0.000002 0.000124 -0.046999 9 N -0.014368 0.005617 -0.000101 -0.000550 0.008559 -0.006881 10 N 0.000029 -0.000600 0.001683 0.001492 -0.000661 -0.000000 11 C 0.000032 0.000000 -0.000000 -0.000000 0.000002 0.003688 12 C -0.000091 -0.000005 0.000000 -0.000000 0.000003 -0.016388 13 C -0.007235 0.001467 -0.000038 0.000057 0.000181 0.276475 14 C 0.004766 -0.004198 0.000400 0.000913 -0.010048 -0.047517 15 C -0.009136 0.001155 -0.000031 0.000282 -0.006219 -0.128389 16 C 0.004546 -0.000696 0.000011 0.000013 -0.000582 0.005052 17 C 0.001092 -0.000160 0.000002 0.000020 -0.000757 0.018941 18 C -0.000120 0.000026 -0.000001 -0.000012 -0.000001 -0.009872 19 C 0.000532 -0.000178 0.000007 -0.000125 0.002244 0.015902 20 C 0.001029 -0.000074 -0.000003 -0.000315 0.004118 -0.018643 21 C 0.004329 0.005266 -0.000238 0.002157 -0.002906 0.168820 22 C 0.191153 -0.097128 0.009221 0.003976 -0.024332 0.118088 23 C 0.661038 -0.079118 0.017019 0.005682 0.002232 0.002040 24 C -0.272698 0.006208 0.006458 0.003065 0.025190 0.020667 25 C -0.089087 -0.038295 0.072886 0.047192 -0.079434 -0.000578 26 C -0.003081 0.529571 -0.029797 0.027901 -0.013772 0.000353 27 C 0.048129 0.010188 0.257002 0.055044 -0.036624 -0.000271 28 C 0.000715 -0.001283 -0.003676 -0.034882 -0.044863 -0.000092 29 C -0.004841 -0.048975 0.084404 0.300399 0.053163 -0.000355 30 C -0.080850 0.016198 0.011139 -0.027768 0.431598 -0.001787 31 C 0.003340 0.040826 -0.133676 -0.087973 0.036564 0.000012 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000876 33 H -0.000255 0.000020 -0.000000 -0.000000 0.000007 0.001751 34 H 0.000640 -0.000069 -0.000000 -0.000004 0.000105 0.007629 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.000982 36 H 0.001042 -0.000440 0.000029 0.000887 -0.010574 -0.029924 37 H 0.432620 -0.037566 0.005809 -0.000402 0.001935 0.000072 38 H -0.037566 0.579688 -0.036491 0.003609 -0.006810 -0.000027 39 H 0.005809 -0.036491 0.489425 -0.003757 0.003511 0.000000 40 H -0.000402 0.003609 -0.003757 0.486878 -0.025813 -0.000017 41 H 0.001935 -0.006810 0.003511 -0.025813 0.495260 0.000493 42 H 0.000072 -0.000027 0.000000 -0.000017 0.000493 0.475454 43 H 0.000123 0.000170 -0.000006 0.000040 -0.000709 -0.028486 43 1 S -0.045759 2 F 0.000009 3 F 0.009250 4 O 0.004917 5 H 0.005090 6 N -0.000120 7 N -0.006954 8 N -0.011995 9 N 0.005750 10 N 0.000000 11 C -0.004299 12 C -0.001243 13 C 0.474750 14 C 0.122313 15 C -0.026212 16 C 0.024422 17 C 0.022111 18 C -0.000926 19 C -0.025986 20 C -0.092377 21 C -0.107070 22 C -0.064225 23 C 0.053026 24 C -0.061206 25 C -0.002700 26 C 0.000233 27 C 0.000504 28 C -0.000111 29 C 0.000381 30 C -0.003262 31 C 0.000012 32 H 0.000545 33 H -0.009453 34 H -0.004986 35 H 0.000252 36 H -0.002428 37 H 0.000123 38 H 0.000170 39 H -0.000006 40 H 0.000040 41 H -0.000709 42 H -0.028486 43 H 0.498702 Mulliken charges: 1 1 S -0.423538 2 F -0.198958 3 F -0.129636 4 O -0.176881 5 H 0.266057 6 N -0.235041 7 N -0.141161 8 N 0.130007 9 N 0.298515 10 N -0.238411 11 C -0.108996 12 C 0.044371 13 C -0.693212 14 C 0.881371 15 C 1.325225 16 C -0.167324 17 C -0.581614 18 C 0.108133 19 C -0.677912 20 C -0.935501 21 C -0.469720 22 C 0.192687 23 C 0.789351 24 C -0.892235 25 C 0.886100 26 C -0.612609 27 C -0.753087 28 C 2.174393 29 C -0.503369 30 C -0.250623 31 C -1.791745 32 H 0.204026 33 H 0.210100 34 H 0.198786 35 H 0.222454 36 H 0.316634 37 H 0.425169 38 H 0.099138 39 H 0.250328 40 H 0.242859 41 H 0.190800 42 H 0.247155 43 H 0.277915 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.423538 2 F -0.198958 3 F -0.129636 4 O 0.089176 6 N -0.235041 7 N -0.141161 8 N 0.130007 9 N 0.298515 10 N -0.238411 11 C 0.095030 12 C 0.254472 13 C -0.168142 14 C 0.881371 15 C 1.325225 16 C 0.031462 17 C -0.581614 18 C 0.330587 19 C -0.677912 20 C -0.935501 21 C -0.153087 22 C 0.192687 23 C 1.214519 24 C -0.892235 25 C 0.886100 26 C -0.513471 27 C -0.502759 28 C 2.174393 29 C -0.260510 30 C -0.059824 31 C -1.791745 Electronic spatial extent (au): = 102070.1689 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0164 Y= -14.9562 Z= 13.7209 Tot= 20.3220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.1155 YY= -416.7715 ZZ= -104.4931 XY= -12.8214 XZ= 52.7601 YZ= -9.2286 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.3446 YY= -180.3115 ZZ= 131.9669 XY= -12.8214 XZ= 52.7601 YZ= -9.2286 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1189.1650 YYY= -7061.2277 ZZZ= -4520.7204 XYY= -668.3039 XXY= -1455.7692 XXZ= -1146.5942 XZZ= 207.2578 YZZ= -1916.6384 YYZ= -2087.2847 XYZ= 249.0444 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8201.5885 YYYY= -98947.6757 ZZZZ= -107141.7106 XXXY= -8611.7306 XXXZ= -5481.7020 YYYX= -12423.3540 YYYZ= -40851.0037 ZZZX= 259.8701 ZZZY= -48594.2752 XXYY= -13119.6776 XXZZ= -12394.6344 YYZZ= -34278.8202 XXYZ= -9121.0511 YYXZ= -1049.1619 ZZXY= 682.5975 N-N= 2.788565926209D+03 E-N=-9.688580811234D+03 KE= 1.749221872437D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\26-Mar-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=water)\\gaussian input\\0,1\S,2.1091790766,5.3533134636, 7.709355669\F,-0.4003531406,7.4616233339,1.3938006807\F,2.9033768493,1 0.1787065234,4.7894419336\O,2.6457812129,5.9283118086,5.019348181\H,1. 7132895706,5.7273801163,4.8692632596\N,5.3304463045,6.0254252329,1.718 7757756\N,4.9635645769,8.099243765,2.5401046532\N,4.7673596304,7.16100 76108,3.5084108656\N,1.8457975321,7.7406295142,8.7441106464\N,0.006728 6255,9.1084852587,16.0076217895\C,5.2973483252,7.3694783045,1.49135435 93\C,4.9908076792,5.933254235,2.9939541402\C,4.3695679242,7.5348682984 ,4.8519843246\C,2.8402007161,7.3308630804,5.1036797166\C,1.9692907659, 8.116899372,4.0703667071\C,1.141475245,7.424361626,3.1775644557\C,0.39 98762956,8.1551202506,2.2642749718\C,0.411218394,9.5451797226,2.221419 9839\C,1.2487943449,10.2543849013,3.0849005182\C,1.9961783461,9.509615 6046,3.9571500848\C,2.488173416,7.8495628034,6.454541055\C,2.143903459 9,7.134642771,7.5760522317\C,1.7093998295,5.5157739851,9.330171146\C,1 .6090287728,6.8748023239,9.7259598139\C,1.2653674109,7.3366694683,11.0 825519136\C,1.1341829174,6.4351919848,12.1495423667\C,0.8107085443,6.8 869906649,13.4207258932\C,0.6121405149,8.2570056365,13.6421265387\C,0. 7415409344,9.1675694442,12.581635173\C,1.0663908476,8.7068185255,11.31 597489\C,0.2774226975,8.7273037796,14.9502666649\H,5.5301140787,7.8174 049398,0.5371427083\H,4.8981571455,5.0292540463,3.5739512974\H,1.08660 96041,6.3449442044,3.1423195449\H,-0.2625752467,10.0427786397,1.527355 3752\H,2.5089319604,8.9250947483,6.5842464286\H,1.5554216113,4.6387440 378,9.9408235315\H,1.2886321048,5.3741293219,12.0041981404\H,0.7135036 707,6.1851995111,14.2387534021\H,0.5875707878,10.2250599153,12.7537859 948\H,1.1660273697,9.406135673,10.4969053633\H,4.6440020326,8.57472767 03,5.0003142794\H,4.9104162616,6.912043882,5.5647735306\\Version=ES64L -G16RevA.03\HF=-1755.1351163\RMSD=5.057e-09\RMSF=8.536e-06\Dipole=0.39 98929,-5.8842066,5.3982202\Quadrupole=35.9430001,-134.0571535,98.11415 35,-9.5324114,39.2258302,-6.8612076\PG=C01 [X(C21H13F2N5O1S1)]\\@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 20 hours 7 minutes 23.3 seconds. Elapsed time: 0 days 5 hours 2 minutes 10.6 seconds. File lengths (MBytes): RWF= 451 Int= 0 D2E= 0 Chk= 45 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 26 07:32:52 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=4,6=6,7=1111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-49845.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1091790766,5.3533134636,7.709355669 F,0,-0.4003531406,7.4616233339,1.3938006807 F,0,2.9033768493,10.1787065234,4.7894419336 O,0,2.6457812129,5.9283118086,5.019348181 H,0,1.7132895706,5.7273801163,4.8692632596 N,0,5.3304463045,6.0254252329,1.7187757756 N,0,4.9635645769,8.099243765,2.5401046532 N,0,4.7673596304,7.1610076108,3.5084108656 N,0,1.8457975321,7.7406295142,8.7441106464 N,0,0.0067286255,9.1084852587,16.0076217895 C,0,5.2973483252,7.3694783045,1.4913543593 C,0,4.9908076792,5.933254235,2.9939541402 C,0,4.3695679242,7.5348682984,4.8519843246 C,0,2.8402007161,7.3308630804,5.1036797166 C,0,1.9692907659,8.116899372,4.0703667071 C,0,1.141475245,7.424361626,3.1775644557 C,0,0.3998762956,8.1551202506,2.2642749718 C,0,0.411218394,9.5451797226,2.2214199839 C,0,1.2487943449,10.2543849013,3.0849005182 C,0,1.9961783461,9.5096156046,3.9571500848 C,0,2.488173416,7.8495628034,6.454541055 C,0,2.1439034599,7.134642771,7.5760522317 C,0,1.7093998295,5.5157739851,9.330171146 C,0,1.6090287728,6.8748023239,9.7259598139 C,0,1.2653674109,7.3366694683,11.0825519136 C,0,1.1341829174,6.4351919848,12.1495423667 C,0,0.8107085443,6.8869906649,13.4207258932 C,0,0.6121405149,8.2570056365,13.6421265387 C,0,0.7415409344,9.1675694442,12.581635173 C,0,1.0663908476,8.7068185255,11.31597489 C,0,0.2774226975,8.7273037796,14.9502666649 H,0,5.5301140787,7.8174049398,0.5371427083 H,0,4.8981571455,5.0292540463,3.5739512974 H,0,1.0866096041,6.3449442044,3.1423195449 H,0,-0.2625752467,10.0427786397,1.5273553752 H,0,2.5089319604,8.9250947483,6.5842464286 H,0,1.5554216113,4.6387440378,9.9408235315 H,0,1.2886321048,5.3741293219,12.0041981404 H,0,0.7135036707,6.1851995111,14.2387534021 H,0,0.5875707878,10.2250599153,12.7537859948 H,0,1.1660273697,9.406135673,10.4969053633 H,0,4.6440020326,8.5747276703,5.0003142794 H,0,4.9104162616,6.912043882,5.5647735306 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7866 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6773 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3708 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.4012 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9656 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4185 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3636 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3228 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3625 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3205 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3498 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4502 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3492 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3303 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1561 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0795 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0781 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5633 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0856 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0902 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5634 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4892 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4007 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3976 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3849 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3908 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3965 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0878 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.369 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3738 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0835 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.419 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0797 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4737 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.403 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4041 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3873 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0821 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4019 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0822 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4037 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4298 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3855 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0824 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8632 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 110.3252 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.8983 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.7246 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.3686 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.3586 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.2711 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.7031 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.7334 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.4489 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.8163 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.275 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.8061 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.9186 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.5728 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7078 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 108.8069 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.5051 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.7893 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.4188 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.6875 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.4263 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 111.4643 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 111.898 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 109.3806 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 107.0223 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1281 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.9474 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 116.9002 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.4185 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.9754 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.5564 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 117.6722 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.3966 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.9106 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.5669 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.1518 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.2571 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 116.4318 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 116.1159 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 118.1734 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 125.6801 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.2048 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.7301 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.0636 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.2661 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.7756 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.8948 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 112.2808 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.122 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.5963 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 113.8833 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 121.1269 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 124.9875 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.3668 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.4672 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.166 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.624 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.9695 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.4053 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7345 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.1573 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.1082 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.1017 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9386 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9597 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7364 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 120.0306 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.233 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6373 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.4717 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 119.8908 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0488 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9982 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.4679 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.6645 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.1739 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.8574 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -161.2153 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -39.5286 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 80.6415 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1097 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6722 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.123 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) -179.9358 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.0305 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -179.5923 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) -0.0501 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.6205 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.1021 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) 179.9235 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 179.6187 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -0.5599 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.6263 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -21.4433 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -139.9609 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -78.8396 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 159.0907 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 40.5731 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.6485 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.6114 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5239 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9942 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.5496 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.4834 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.8987 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -173.9765 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.9905 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.4248 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -54.453 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.486 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 65.0988 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -1.3995 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.5509 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 116.0852 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.0663 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -124.1069 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.7416 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 6.4551 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -174.0002 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -108.8299 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.7148 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 129.7593 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -50.696 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -179.0786 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.6826 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -0.8181 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 176.578 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.8118 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.2476 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -175.3954 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.5452 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.7078 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -1.9581 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.1948 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.4712 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.4852 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.264 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.2082 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -175.0425 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.5139 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 176.6623 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 176.5499 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.3524 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.1676 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.9583 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.3835 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.4906 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.1554 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6141 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.499 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) -0.0404 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -174.1198 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 5.7836 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 6.4585 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -173.6382 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9701 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.3819 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0664 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5218 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.9537 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.1106 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1407 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) -179.9838 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) 0.0336 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8689 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6322 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2704 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0617 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9439 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8409 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1535 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) -0.0116 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) 179.9746 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9828 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.031 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.1135 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.956 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8727 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0303 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109179 5.353313 7.709356 2 9 0 -0.400353 7.461623 1.393801 3 9 0 2.903377 10.178707 4.789442 4 8 0 2.645781 5.928312 5.019348 5 1 0 1.713290 5.727380 4.869263 6 7 0 5.330446 6.025425 1.718776 7 7 0 4.963565 8.099244 2.540105 8 7 0 4.767360 7.161008 3.508411 9 7 0 1.845798 7.740630 8.744111 10 7 0 0.006729 9.108485 16.007622 11 6 0 5.297348 7.369478 1.491354 12 6 0 4.990808 5.933254 2.993954 13 6 0 4.369568 7.534868 4.851984 14 6 0 2.840201 7.330863 5.103680 15 6 0 1.969291 8.116899 4.070367 16 6 0 1.141475 7.424362 3.177564 17 6 0 0.399876 8.155120 2.264275 18 6 0 0.411218 9.545180 2.221420 19 6 0 1.248794 10.254385 3.084901 20 6 0 1.996178 9.509616 3.957150 21 6 0 2.488173 7.849563 6.454541 22 6 0 2.143903 7.134643 7.576052 23 6 0 1.709400 5.515774 9.330171 24 6 0 1.609029 6.874802 9.725960 25 6 0 1.265367 7.336669 11.082552 26 6 0 1.134183 6.435192 12.149542 27 6 0 0.810709 6.886991 13.420726 28 6 0 0.612141 8.257006 13.642127 29 6 0 0.741541 9.167569 12.581635 30 6 0 1.066391 8.706819 11.315975 31 6 0 0.277423 8.727304 14.950267 32 1 0 5.530114 7.817405 0.537143 33 1 0 4.898157 5.029254 3.573951 34 1 0 1.086610 6.344944 3.142320 35 1 0 -0.262575 10.042779 1.527355 36 1 0 2.508932 8.925095 6.584246 37 1 0 1.555422 4.638744 9.940824 38 1 0 1.288632 5.374129 12.004198 39 1 0 0.713504 6.185200 14.238753 40 1 0 0.587571 10.225060 12.753786 41 1 0 1.166027 9.406136 10.496905 42 1 0 4.644002 8.574728 5.000314 43 1 0 4.910416 6.912044 5.564774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115403 0.000000 3 F 5.695706 5.461461 0.000000 4 O 2.802625 4.977406 4.264395 0.000000 5 H 2.891847 4.421982 4.608360 0.965629 0.000000 6 N 6.834862 5.916953 5.706961 4.255659 4.806061 7 N 6.512204 5.521973 3.691620 4.028860 4.649194 8 N 5.289766 5.591708 3.771204 2.881591 3.637932 9 N 2.615218 7.690910 4.764672 4.218806 4.368658 10 N 9.347879 14.711956 11.635442 11.739687 11.764661 11 C 7.272749 5.699281 4.949772 4.642683 5.191554 12 C 5.556539 5.827608 5.060139 3.098612 3.781705 13 C 4.246541 5.892075 3.023823 2.362303 3.212962 14 C 3.351812 4.927625 2.865824 1.418471 1.973838 15 C 4.571566 3.634364 2.375002 2.479540 2.532504 16 C 5.075709 2.358058 3.645389 2.809496 2.463445 17 C 6.357731 1.370777 4.091318 4.194424 3.795384 18 C 7.111417 2.384284 3.634136 5.089539 4.825148 19 C 6.793110 3.657735 2.376727 4.940503 4.888096 20 C 5.600595 4.063053 1.401214 3.791568 3.900933 21 C 2.819478 5.839964 2.893071 2.403294 2.759929 22 C 1.786648 6.693310 4.196227 2.871211 3.080994 23 C 1.677277 8.439394 6.617155 4.430597 4.465926 24 C 2.575223 8.591091 6.079501 4.911506 4.991488 25 C 4.003020 9.831691 7.096723 6.375849 6.433926 26 C 4.672937 10.913035 8.444822 7.306266 7.337495 27 C 6.054580 12.101397 9.471733 8.652728 8.676800 28 C 6.772763 12.315814 9.344128 9.160285 9.196448 29 C 6.337041 11.374613 8.149491 8.444353 8.500581 30 C 5.033995 10.106997 6.938055 7.061309 7.131313 31 C 8.195727 13.632281 10.594554 10.586152 10.615455 32 H 8.319566 6.002573 5.527888 5.654928 6.140327 33 H 4.998498 6.224443 5.654505 2.823238 3.508361 34 H 4.784015 2.552518 4.550977 2.475446 1.938156 35 H 8.113780 2.588278 4.547850 6.130366 5.804744 36 H 3.766072 6.127513 2.224512 3.383540 3.714780 37 H 2.407635 9.211151 7.684068 5.203152 5.189487 38 H 4.372574 10.944900 8.817260 7.137023 7.156285 39 H 6.728520 12.956186 10.489668 9.423222 9.433796 40 H 7.176035 11.732938 8.294328 9.084041 9.146697 41 H 5.008526 9.439343 6.015845 6.654965 6.745598 42 H 4.913425 6.300116 2.376340 3.316137 4.088232 43 H 3.856916 6.775199 3.911577 2.528594 3.479767 6 7 8 9 10 6 N 0.000000 7 N 2.260510 0.000000 8 N 2.193036 1.362498 0.000000 9 N 8.027455 6.952609 6.023623 0.000000 10 N 15.556939 14.386202 13.516159 7.616548 0.000000 11 C 1.363560 1.320548 2.095916 8.040736 15.547888 12 C 1.322849 2.213195 1.349805 6.798676 14.292609 13 C 3.608144 2.452782 1.450241 4.643318 12.081344 14 C 4.400348 3.416285 2.507524 3.795983 11.405457 15 C 4.604521 3.362691 3.009770 4.690492 12.138079 16 C 4.651082 3.933216 3.650459 5.619834 12.989776 17 C 5.398490 4.572358 4.648768 6.652125 13.781983 18 C 6.069607 4.787081 5.129970 6.918086 13.799046 19 C 6.034093 4.329082 4.704109 6.221096 13.032749 20 C 5.316695 3.578065 3.660160 5.105577 12.220175 21 C 5.816654 4.638180 3.787939 2.380471 9.950066 22 C 6.759594 5.851642 4.840343 1.349240 8.919357 23 C 8.444232 7.960459 6.778702 2.304789 7.771423 24 C 8.870478 8.024256 6.979605 1.330317 6.856820 25 C 10.291964 9.339785 8.346402 2.443029 5.383290 26 C 11.250663 10.477334 9.401911 3.715848 4.827259 27 C 12.574019 11.709128 10.676337 4.865269 3.503349 28 C 13.015708 11.925379 11.007236 5.077314 2.585944 29 C 12.203804 10.945279 10.127038 4.240535 3.504401 30 C 10.838739 9.621487 8.777514 2.855780 4.826569 31 C 14.418930 13.280305 12.390677 6.476859 1.156103 32 H 2.155763 2.100540 3.137051 8.996355 16.477573 33 H 2.149630 3.240055 2.136768 6.587792 13.970052 34 H 4.487618 4.297791 3.787863 5.822746 13.203004 35 H 6.888952 5.667056 6.126127 7.862995 14.512875 36 H 6.327862 4.802326 4.203958 2.551023 9.751649 37 H 9.152910 8.852183 7.619337 3.337384 7.693054 38 H 11.070247 10.511919 9.352694 4.066808 5.622819 39 H 13.345094 12.593052 11.512002 5.821731 3.489130 40 H 12.724121 11.313165 10.598868 4.881908 3.488777 41 H 10.287232 8.912908 8.176139 2.511630 5.639199 42 H 4.211727 2.526032 2.059028 4.747808 11.956171 43 H 3.969158 3.249752 2.076313 4.492953 11.744087 11 12 13 14 15 11 C 0.000000 12 C 2.101074 0.000000 13 C 3.490267 2.530491 0.000000 14 C 4.368977 3.321048 1.563308 0.000000 15 C 4.276203 3.880275 2.590563 1.563353 0.000000 16 C 4.485265 4.132127 3.638197 2.569889 1.400708 17 C 5.019947 5.152259 4.779059 3.833641 2.393009 18 C 5.398235 5.883490 5.160402 4.371564 2.808234 19 C 5.220428 5.716914 4.500843 3.892945 2.461525 20 C 4.643066 4.762973 3.214550 2.602665 1.397569 21 C 5.723213 4.680927 2.491358 1.489228 2.454587 22 C 6.857325 5.526646 3.540383 2.576035 3.644880 23 C 8.817973 7.147697 5.586358 4.736717 5.873580 24 C 9.036434 7.592288 5.640204 4.805127 5.801580 25 C 10.404279 9.015203 6.963858 6.182802 7.090487 26 C 11.480497 9.947376 8.058000 7.304581 8.294494 27 C 12.754318 11.273882 9.300998 8.572579 9.501800 28 C 13.052974 11.745472 9.586780 8.872827 9.668509 29 C 12.123648 10.974547 8.693434 7.981083 8.663312 30 C 10.780197 9.609877 7.353069 6.605472 7.325440 31 C 14.428640 13.152039 10.960970 10.270012 11.027567 32 H 1.079508 3.142737 4.477114 5.322182 5.025220 33 H 3.158039 1.078052 2.861971 3.445672 4.284652 34 H 4.637421 3.928647 3.888019 2.809635 2.186372 35 H 6.169326 6.829139 6.228926 5.456354 3.893218 36 H 6.011053 5.291599 2.897486 2.200771 2.695178 37 H 9.635998 7.857266 6.496402 5.682968 6.836016 38 H 11.426772 9.757214 8.081777 7.338483 8.422100 39 H 13.598174 12.033467 10.163653 9.449072 10.426148 40 H 12.537094 11.535268 9.164011 8.483799 9.041862 41 H 10.115124 9.109562 6.754957 6.016352 6.603617 42 H 3.767265 3.335137 1.085644 2.193532 2.868534 43 H 4.117245 2.752018 1.090181 2.161899 3.512143 16 17 18 19 20 16 C 0.000000 17 C 1.384946 0.000000 18 C 2.438310 1.390766 0.000000 19 C 2.833573 2.408527 1.396461 0.000000 20 C 2.384650 2.692334 2.350770 1.368972 0.000000 21 C 3.568328 4.691767 5.010806 4.321309 3.038881 22 C 4.520563 5.683131 6.122497 5.541160 4.331140 23 C 6.466824 7.655579 8.273798 7.853025 6.700923 24 C 6.588027 7.666681 8.055047 7.460229 6.353841 25 C 7.906445 8.898368 9.172063 8.513270 7.485127 26 C 9.026345 10.060610 10.428917 9.837027 8.792634 27 C 10.262579 11.235806 11.517379 10.879363 9.891550 28 C 10.510973 11.380287 11.494881 10.763358 9.863233 29 C 9.572631 10.372546 10.372356 9.572170 8.721975 30 C 8.239178 9.092958 9.156584 8.377280 7.460649 31 C 11.876058 12.699479 12.755797 12.002602 11.154136 32 H 5.136775 5.423687 5.659071 5.546137 5.200839 33 H 4.472843 5.632124 6.508114 6.392105 5.351819 34 H 1.081385 2.125865 3.397899 3.913225 3.392110 35 H 3.398626 2.131935 1.087809 2.180588 3.360079 36 H 3.965806 4.868586 4.880488 3.949732 2.739747 37 H 7.326165 8.522299 9.217999 8.867532 7.728131 38 H 9.062812 10.168082 10.671001 10.167219 9.075123 39 H 11.138608 12.139484 12.481873 11.885001 10.881561 40 H 9.992734 10.693443 10.555760 9.691513 8.937384 41 H 7.582927 8.362310 8.311000 7.460844 6.593046 42 H 4.112597 5.067009 5.155627 4.244702 2.995526 43 H 4.490674 5.725688 6.193077 5.543328 4.221921 21 22 23 24 25 21 C 0.000000 22 C 1.373834 0.000000 23 C 3.784482 2.426203 0.000000 24 C 3.524945 2.230630 1.419042 0.000000 25 C 4.814229 3.620522 2.565865 1.473691 0.000000 26 C 6.022190 4.735565 3.020771 2.508483 1.402975 27 C 7.229673 5.999913 4.406872 3.780048 2.424043 28 C 7.439549 6.356355 5.226020 4.270906 2.797346 29 C 6.506086 5.581691 4.984414 3.763535 2.423601 30 C 5.137109 4.197594 3.813088 2.485737 1.404061 31 C 8.822426 7.771702 6.629476 5.700730 4.227188 32 H 6.653573 7.840844 9.859651 10.034828 11.385290 33 H 4.696803 5.294845 6.598404 7.216067 8.654502 34 H 3.898598 4.625957 6.274145 6.625556 8.003922 35 H 6.054252 7.129876 9.233980 8.986439 10.047856 36 H 1.083524 2.079097 4.450036 3.857964 4.929939 37 H 4.830481 3.488261 1.079716 2.246997 2.943888 38 H 6.193978 4.841423 2.710633 2.746824 2.168303 39 H 8.155582 6.880340 5.053130 4.652185 3.404709 40 H 6.995410 6.227502 5.929335 4.629831 3.405177 41 H 4.528984 3.827180 4.097736 2.682957 2.153031 42 H 2.699673 3.867656 6.059435 5.867924 7.066935 43 H 2.745522 3.427592 5.135591 5.311875 6.626656 26 27 28 29 30 26 C 0.000000 27 C 1.387323 0.000000 28 C 2.412331 1.401923 0.000000 29 C 2.794058 2.431028 1.403750 0.000000 30 C 2.420685 2.794123 2.412396 1.385538 0.000000 31 C 3.719122 2.451661 1.429842 2.453498 3.719001 32 H 12.493300 13.752279 14.004296 13.031622 11.700389 33 H 9.470213 10.822079 11.408614 10.749022 9.388602 34 H 9.007801 10.296386 10.683026 9.858345 8.508084 35 H 11.304710 12.351648 12.276880 11.134242 9.968351 36 H 6.249966 7.333163 7.338790 6.257087 4.951548 37 H 2.878039 4.209386 5.261296 5.305332 4.321970 38 H 1.082051 2.126902 3.383996 3.875942 3.410258 39 H 2.145756 1.082187 2.158383 3.411943 3.876303 40 H 3.876467 3.411350 2.159396 1.082418 2.145140 41 H 3.399813 3.875702 3.394069 2.140841 1.081595 42 H 8.246691 9.404569 9.541372 8.547344 7.259774 43 H 7.605689 8.861389 9.248120 8.467778 7.146612 31 32 33 34 35 31 C 0.000000 32 H 15.367395 0.000000 33 H 12.823701 4.170775 0.000000 34 H 12.073029 5.357221 4.055273 0.000000 35 H 13.498023 6.283952 7.480451 4.254690 0.000000 36 H 8.660776 6.849962 5.472463 4.530677 5.873893 37 H 6.591216 10.692581 7.201628 7.024995 10.163422 38 H 4.576641 12.468084 9.176964 8.917185 11.574401 39 H 2.675577 14.614991 11.514579 11.103854 13.319658 40 H 2.676564 13.396713 11.395039 10.377120 11.260050 41 H 4.591607 10.989367 9.000732 7.966626 9.104891 42 H 10.867007 4.612877 3.830077 4.591200 6.187982 43 H 10.622960 5.145948 2.740150 4.561949 7.270632 36 37 38 39 40 36 H 0.000000 37 H 5.527078 0.000000 38 H 6.593509 2.206690 0.000000 39 H 8.325987 4.644626 2.445781 0.000000 40 H 6.591264 6.329014 4.958316 4.305979 0.000000 41 H 4.164576 4.815483 4.306279 4.957886 2.469567 42 H 2.681440 7.031353 8.399805 10.320243 8.904749 43 H 3.295273 5.964369 7.546436 9.663349 9.019145 41 42 43 41 H 0.000000 42 H 6.557443 0.000000 43 H 6.675842 1.775981 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3069104 0.0580071 0.0547624 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.5659262085 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.20D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.38D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-49845.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= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1936 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2952 861. Error on total polarization charges = 0.02607 SCF Done: E(RB3LYP) = -1755.13511627 A.U. after 3 cycles NFock= 3 Conv=0.13D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 753 NBasis= 759 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 753 NOA= 108 NOB= 108 NVA= 645 NVB= 645 **** Warning!!: The largest alpha MO coefficient is 0.12070666D+03 **** Warning!!: The smallest alpha delta epsilon is 0.31220328D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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=1111111111111111111111111111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 6.97D-14 1.00D-09 XBig12= 2.68D+03 3.23D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.97D-14 1.00D-09 XBig12= 7.31D+02 4.77D+00. 129 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 8.19D+00 3.17D-01. 129 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 6.28D-02 2.00D-02. 129 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 2.40D-04 1.23D-03. 129 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 5.78D-07 5.99D-05. 83 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 1.01D-09 2.59D-06. 4 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 1.48D-12 1.01D-07. 3 vectors produced by pass 8 Test12= 6.97D-14 1.00D-09 XBig12= 4.67D-14 1.60D-08. 3 vectors produced by pass 9 Test12= 6.97D-14 1.00D-09 XBig12= 4.03D-14 1.26D-08. 3 vectors produced by pass 10 Test12= 6.97D-14 1.00D-09 XBig12= 7.89D-14 2.09D-08. 3 vectors produced by pass 11 Test12= 6.97D-14 1.00D-09 XBig12= 4.25D-14 1.58D-08. 3 vectors produced by pass 12 Test12= 6.97D-14 1.00D-09 XBig12= 4.15D-14 1.42D-08. 3 vectors produced by pass 13 Test12= 6.97D-14 1.00D-09 XBig12= 3.57D-14 1.31D-08. 3 vectors produced by pass 14 Test12= 6.97D-14 1.00D-09 XBig12= 1.21D-14 8.90D-09. 3 vectors produced by pass 15 Test12= 6.97D-14 1.00D-09 XBig12= 5.10D-14 2.30D-08. 3 vectors produced by pass 16 Test12= 6.97D-14 1.00D-09 XBig12= 1.43D-14 9.44D-09. 3 vectors produced by pass 17 Test12= 6.97D-14 1.00D-09 XBig12= 2.38D-14 8.78D-09. 3 vectors produced by pass 18 Test12= 6.97D-14 1.00D-09 XBig12= 8.81D-14 2.69D-08. 3 vectors produced by pass 19 Test12= 6.97D-14 1.00D-09 XBig12= 9.68D-15 6.10D-09. 3 vectors produced by pass 20 Test12= 6.97D-14 1.00D-09 XBig12= 1.17D-13 2.49D-08. 3 vectors produced by pass 21 Test12= 6.97D-14 1.00D-09 XBig12= 2.17D-14 9.19D-09. 3 vectors produced by pass 22 Test12= 6.97D-14 1.00D-09 XBig12= 3.24D-14 1.07D-08. 3 vectors produced by pass 23 Test12= 6.97D-14 1.00D-09 XBig12= 1.10D-13 2.00D-08. 3 vectors produced by pass 24 Test12= 6.97D-14 1.00D-09 XBig12= 1.99D-14 7.02D-09. 3 vectors produced by pass 25 Test12= 6.97D-14 1.00D-09 XBig12= 6.85D-14 1.34D-08. 3 vectors produced by pass 26 Test12= 6.97D-14 1.00D-09 XBig12= 1.91D-14 6.82D-09. 3 vectors produced by pass 27 Test12= 6.97D-14 1.00D-09 XBig12= 2.57D-14 1.02D-08. 3 vectors produced by pass 28 Test12= 6.97D-14 1.00D-09 XBig12= 8.92D-14 1.56D-08. 3 vectors produced by pass 29 Test12= 6.97D-14 1.00D-09 XBig12= 1.24D-13 1.98D-08. 3 vectors produced by pass 30 Test12= 6.97D-14 1.00D-09 XBig12= 2.67D-14 1.02D-08. 3 vectors produced by pass 31 Test12= 6.97D-14 1.00D-09 XBig12= 2.39D-14 9.11D-09. 3 vectors produced by pass 32 Test12= 6.97D-14 1.00D-09 XBig12= 9.49D-14 2.04D-08. 3 vectors produced by pass 33 Test12= 6.97D-14 1.00D-09 XBig12= 1.03D-14 5.49D-09. 3 vectors produced by pass 34 Test12= 6.97D-14 1.00D-09 XBig12= 6.03D-14 1.49D-08. 3 vectors produced by pass 35 Test12= 6.97D-14 1.00D-09 XBig12= 2.94D-14 9.01D-09. 3 vectors produced by pass 36 Test12= 6.97D-14 1.00D-09 XBig12= 6.23D-14 1.72D-08. 3 vectors produced by pass 37 Test12= 6.97D-14 1.00D-09 XBig12= 2.03D-14 8.64D-09. 3 vectors produced by pass 38 Test12= 6.97D-14 1.00D-09 XBig12= 9.47D-14 1.75D-08. 3 vectors produced by pass 39 Test12= 6.97D-14 1.00D-09 XBig12= 2.43D-14 1.03D-08. 3 vectors produced by pass 40 Test12= 6.97D-14 1.00D-09 XBig12= 2.27D-14 9.63D-09. 3 vectors produced by pass 41 Test12= 6.97D-14 1.00D-09 XBig12= 5.59D-14 1.41D-08. 3 vectors produced by pass 42 Test12= 6.97D-14 1.00D-09 XBig12= 4.97D-14 1.23D-08. 3 vectors produced by pass 43 Test12= 6.97D-14 1.00D-09 XBig12= 3.41D-14 1.16D-08. 3 vectors produced by pass 44 Test12= 6.97D-14 1.00D-09 XBig12= 5.17D-14 1.51D-08. 3 vectors produced by pass 45 Test12= 6.97D-14 1.00D-09 XBig12= 2.53D-14 9.38D-09. 3 vectors produced by pass 46 Test12= 6.97D-14 1.00D-09 XBig12= 9.09D-14 2.40D-08. 3 vectors produced by pass 47 Test12= 6.97D-14 1.00D-09 XBig12= 2.09D-14 7.20D-09. 3 vectors produced by pass 48 Test12= 6.97D-14 1.00D-09 XBig12= 5.23D-14 1.50D-08. 3 vectors produced by pass 49 Test12= 6.97D-14 1.00D-09 XBig12= 3.08D-14 9.59D-09. 3 vectors produced by pass 50 Test12= 6.97D-14 1.00D-09 XBig12= 5.56D-14 1.19D-08. 3 vectors produced by pass 51 Test12= 6.97D-14 1.00D-09 XBig12= 3.10D-14 1.02D-08. 3 vectors produced by pass 52 Test12= 6.97D-14 1.00D-09 XBig12= 4.34D-14 1.19D-08. 3 vectors produced by pass 53 Test12= 6.97D-14 1.00D-09 XBig12= 1.57D-14 6.97D-09. 3 vectors produced by pass 54 Test12= 6.97D-14 1.00D-09 XBig12= 3.53D-14 8.25D-09. 3 vectors produced by pass 55 Test12= 6.97D-14 1.00D-09 XBig12= 8.04D-14 1.75D-08. 3 vectors produced by pass 56 Test12= 6.97D-14 1.00D-09 XBig12= 2.21D-14 7.80D-09. 3 vectors produced by pass 57 Test12= 6.97D-14 1.00D-09 XBig12= 3.84D-14 1.11D-08. 3 vectors produced by pass 58 Test12= 6.97D-14 1.00D-09 XBig12= 4.70D-14 1.41D-08. 3 vectors produced by pass 59 Test12= 6.97D-14 1.00D-09 XBig12= 1.27D-14 6.05D-09. 3 vectors produced by pass 60 Test12= 6.97D-14 1.00D-09 XBig12= 1.83D-14 8.35D-09. 3 vectors produced by pass 61 Test12= 6.97D-14 1.00D-09 XBig12= 4.15D-14 1.20D-08. 3 vectors produced by pass 62 Test12= 6.97D-14 1.00D-09 XBig12= 3.34D-14 9.99D-09. 3 vectors produced by pass 63 Test12= 6.97D-14 1.00D-09 XBig12= 4.10D-14 1.00D-08. 1 vectors produced by pass 64 Test12= 6.97D-14 1.00D-09 XBig12= 1.07D-14 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 1030 with 132 vectors. Isotropic polarizability for W= 0.000000 797.49 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 -- -88.94303 -24.69341 -24.68142 -19.17035 -14.41805 Alpha occ. eigenvalues -- -14.36812 -14.35431 -14.33528 -14.32266 -10.29884 Alpha occ. eigenvalues -- -10.28707 -10.27168 -10.27118 -10.26247 -10.25944 Alpha occ. eigenvalues -- -10.25233 -10.25215 -10.24677 -10.24034 -10.23531 Alpha occ. eigenvalues -- -10.23253 -10.22891 -10.21823 -10.21486 -10.21420 Alpha occ. eigenvalues -- -10.21191 -10.20760 -10.19466 -10.18266 -10.14992 Alpha occ. eigenvalues -- -8.02793 -5.99007 -5.98634 -5.98530 -1.22775 Alpha occ. eigenvalues -- -1.21101 -1.09901 -1.08204 -1.02199 -0.93716 Alpha occ. eigenvalues -- -0.92538 -0.90212 -0.87972 -0.86426 -0.86133 Alpha occ. eigenvalues -- -0.85380 -0.82147 -0.78920 -0.78684 -0.75849 Alpha occ. eigenvalues -- -0.74772 -0.73556 -0.68737 -0.67826 -0.64870 Alpha occ. eigenvalues -- -0.64647 -0.63083 -0.62094 -0.61846 -0.60876 Alpha occ. eigenvalues -- -0.59777 -0.58224 -0.56658 -0.56145 -0.54512 Alpha occ. eigenvalues -- -0.53495 -0.52881 -0.51902 -0.50966 -0.50550 Alpha occ. eigenvalues -- -0.49557 -0.48506 -0.47616 -0.47395 -0.47080 Alpha occ. eigenvalues -- -0.46987 -0.45782 -0.45581 -0.45042 -0.44661 Alpha occ. eigenvalues -- -0.44163 -0.43820 -0.43297 -0.42581 -0.42499 Alpha occ. eigenvalues -- -0.42066 -0.40620 -0.39787 -0.39240 -0.39011 Alpha occ. eigenvalues -- -0.38759 -0.38080 -0.37177 -0.36082 -0.35927 Alpha occ. eigenvalues -- -0.35091 -0.34329 -0.33894 -0.33185 -0.32893 Alpha occ. eigenvalues -- -0.30989 -0.30180 -0.29189 -0.28687 -0.27459 Alpha occ. eigenvalues -- -0.26466 -0.24690 -0.20375 Alpha virt. eigenvalues -- -0.17253 -0.09356 -0.04705 -0.03642 -0.02293 Alpha virt. eigenvalues -- -0.02066 -0.01778 -0.01172 -0.00576 -0.00415 Alpha virt. eigenvalues -- 0.00330 0.00547 0.00729 0.00890 0.01156 Alpha virt. eigenvalues -- 0.01348 0.01981 0.02185 0.02615 0.02919 Alpha virt. eigenvalues -- 0.03146 0.03470 0.03896 0.04043 0.04587 Alpha virt. eigenvalues -- 0.04728 0.05005 0.05254 0.05808 0.05944 Alpha virt. eigenvalues -- 0.06218 0.06407 0.06717 0.07113 0.07368 Alpha virt. eigenvalues -- 0.07612 0.07825 0.08147 0.08413 0.08532 Alpha virt. eigenvalues -- 0.08857 0.09403 0.09843 0.09881 0.10089 Alpha virt. eigenvalues -- 0.10475 0.10596 0.10661 0.10871 0.11368 Alpha virt. eigenvalues -- 0.11510 0.11660 0.12153 0.12253 0.12456 Alpha virt. eigenvalues -- 0.12590 0.12735 0.12925 0.13026 0.13109 Alpha virt. eigenvalues -- 0.13288 0.13544 0.13632 0.13837 0.14017 Alpha virt. eigenvalues -- 0.14158 0.14413 0.14545 0.14811 0.14894 Alpha virt. eigenvalues -- 0.15407 0.15654 0.15816 0.16058 0.16109 Alpha virt. eigenvalues -- 0.16533 0.16752 0.16934 0.17402 0.17524 Alpha virt. eigenvalues -- 0.17932 0.18245 0.18460 0.18525 0.18747 Alpha virt. eigenvalues -- 0.18838 0.19020 0.19328 0.19607 0.19822 Alpha virt. eigenvalues -- 0.19963 0.20331 0.20556 0.20695 0.21013 Alpha virt. eigenvalues -- 0.21186 0.21644 0.21839 0.22237 0.22461 Alpha virt. eigenvalues -- 0.22686 0.22710 0.22936 0.23308 0.23395 Alpha virt. eigenvalues -- 0.23772 0.23895 0.24002 0.24231 0.24426 Alpha virt. eigenvalues -- 0.24856 0.25015 0.25239 0.25715 0.25737 Alpha virt. eigenvalues -- 0.25870 0.26141 0.26385 0.26579 0.26891 Alpha virt. eigenvalues -- 0.27107 0.27320 0.27538 0.27975 0.28254 Alpha virt. eigenvalues -- 0.28467 0.28687 0.28877 0.29128 0.29378 Alpha virt. eigenvalues -- 0.29970 0.30038 0.30310 0.30458 0.30750 Alpha virt. eigenvalues -- 0.31002 0.31143 0.31357 0.31715 0.32128 Alpha virt. eigenvalues -- 0.32425 0.32761 0.33300 0.33412 0.33871 Alpha virt. eigenvalues -- 0.34190 0.34582 0.34725 0.34968 0.35252 Alpha virt. eigenvalues -- 0.35779 0.36110 0.36120 0.36678 0.36904 Alpha virt. eigenvalues -- 0.37157 0.37338 0.37930 0.38471 0.38905 Alpha virt. eigenvalues -- 0.39013 0.39815 0.40219 0.40492 0.40848 Alpha virt. eigenvalues -- 0.41503 0.41862 0.42165 0.42784 0.43190 Alpha virt. eigenvalues -- 0.43484 0.43793 0.44173 0.44461 0.45317 Alpha virt. eigenvalues -- 0.45564 0.45880 0.46790 0.47210 0.47806 Alpha virt. eigenvalues -- 0.48648 0.48994 0.49928 0.50513 0.51083 Alpha virt. eigenvalues -- 0.52214 0.52514 0.53041 0.53543 0.54302 Alpha virt. eigenvalues -- 0.54463 0.55298 0.56083 0.56554 0.57128 Alpha virt. eigenvalues -- 0.57190 0.57401 0.58718 0.59122 0.59562 Alpha virt. eigenvalues -- 0.59797 0.60199 0.60380 0.60710 0.61427 Alpha virt. eigenvalues -- 0.61637 0.62166 0.62424 0.62847 0.62907 Alpha virt. eigenvalues -- 0.63274 0.63695 0.64197 0.64447 0.64579 Alpha virt. eigenvalues -- 0.65190 0.65927 0.66408 0.66710 0.67416 Alpha virt. eigenvalues -- 0.67676 0.68047 0.68581 0.68818 0.69352 Alpha virt. eigenvalues -- 0.69665 0.70156 0.70710 0.70978 0.71210 Alpha virt. eigenvalues -- 0.71635 0.72002 0.72354 0.73134 0.74132 Alpha virt. eigenvalues -- 0.74410 0.74779 0.75105 0.75448 0.76450 Alpha virt. eigenvalues -- 0.76993 0.77184 0.77810 0.78160 0.78799 Alpha virt. eigenvalues -- 0.79382 0.79995 0.80168 0.80690 0.81343 Alpha virt. eigenvalues -- 0.81749 0.82524 0.82967 0.84045 0.84367 Alpha virt. eigenvalues -- 0.84866 0.85918 0.86929 0.87041 0.87521 Alpha virt. eigenvalues -- 0.88102 0.88229 0.88657 0.89117 0.89230 Alpha virt. eigenvalues -- 0.89911 0.90160 0.90572 0.90872 0.91623 Alpha virt. eigenvalues -- 0.92061 0.92859 0.93347 0.93826 0.94485 Alpha virt. eigenvalues -- 0.94989 0.95285 0.95451 0.95967 0.96600 Alpha virt. eigenvalues -- 0.96837 0.97185 0.97978 0.98250 0.98523 Alpha virt. eigenvalues -- 0.99654 1.00092 1.00698 1.00928 1.01809 Alpha virt. eigenvalues -- 1.02056 1.02664 1.03095 1.04207 1.04551 Alpha virt. eigenvalues -- 1.05056 1.05237 1.06098 1.06356 1.06799 Alpha virt. eigenvalues -- 1.07637 1.08011 1.08780 1.08936 1.11029 Alpha virt. eigenvalues -- 1.11267 1.12109 1.12903 1.13306 1.14171 Alpha virt. eigenvalues -- 1.14683 1.14883 1.16664 1.18598 1.19070 Alpha virt. eigenvalues -- 1.19744 1.20950 1.22594 1.23149 1.24034 Alpha virt. eigenvalues -- 1.26125 1.26646 1.27039 1.27609 1.28879 Alpha virt. eigenvalues -- 1.29367 1.31269 1.31344 1.31891 1.32693 Alpha virt. eigenvalues -- 1.34212 1.35297 1.36705 1.37467 1.38549 Alpha virt. eigenvalues -- 1.39742 1.40605 1.41400 1.44013 1.45135 Alpha virt. eigenvalues -- 1.45458 1.45892 1.46715 1.47012 1.47677 Alpha virt. eigenvalues -- 1.48484 1.48911 1.49103 1.50288 1.51175 Alpha virt. eigenvalues -- 1.51552 1.52599 1.52750 1.54079 1.54346 Alpha virt. eigenvalues -- 1.54490 1.55625 1.56727 1.57857 1.59247 Alpha virt. eigenvalues -- 1.59397 1.59435 1.60371 1.60814 1.61923 Alpha virt. eigenvalues -- 1.62351 1.63504 1.63814 1.63900 1.64796 Alpha virt. eigenvalues -- 1.65799 1.66521 1.66983 1.67875 1.68457 Alpha virt. eigenvalues -- 1.69037 1.69314 1.70403 1.71126 1.72009 Alpha virt. eigenvalues -- 1.72943 1.73349 1.73658 1.74005 1.74451 Alpha virt. eigenvalues -- 1.74678 1.75339 1.75655 1.76868 1.78484 Alpha virt. eigenvalues -- 1.79294 1.79912 1.80288 1.82254 1.83085 Alpha virt. eigenvalues -- 1.83241 1.83849 1.85596 1.86097 1.87705 Alpha virt. eigenvalues -- 1.88191 1.89886 1.89995 1.91898 1.92402 Alpha virt. eigenvalues -- 1.93234 1.93510 1.93823 1.94319 1.95169 Alpha virt. eigenvalues -- 1.95601 1.95835 1.96883 1.97763 1.98276 Alpha virt. eigenvalues -- 1.98994 1.99710 2.01343 2.02282 2.03208 Alpha virt. eigenvalues -- 2.04018 2.04195 2.06225 2.06468 2.07096 Alpha virt. eigenvalues -- 2.07510 2.07751 2.08314 2.08834 2.09590 Alpha virt. eigenvalues -- 2.10105 2.11185 2.11674 2.12964 2.14456 Alpha virt. eigenvalues -- 2.15473 2.18922 2.19873 2.21907 2.22369 Alpha virt. eigenvalues -- 2.23457 2.24954 2.25830 2.28194 2.28845 Alpha virt. eigenvalues -- 2.29574 2.29946 2.31094 2.31862 2.32069 Alpha virt. eigenvalues -- 2.33985 2.34878 2.37776 2.38812 2.38976 Alpha virt. eigenvalues -- 2.40821 2.41837 2.42343 2.43316 2.43982 Alpha virt. eigenvalues -- 2.45142 2.45748 2.47519 2.50501 2.52247 Alpha virt. eigenvalues -- 2.57062 2.58190 2.59109 2.59289 2.59545 Alpha virt. eigenvalues -- 2.60536 2.61017 2.61447 2.62463 2.63290 Alpha virt. eigenvalues -- 2.64579 2.66016 2.66468 2.67046 2.67221 Alpha virt. eigenvalues -- 2.68205 2.68997 2.69392 2.70980 2.71363 Alpha virt. eigenvalues -- 2.71462 2.72370 2.73642 2.73931 2.76057 Alpha virt. eigenvalues -- 2.76344 2.76760 2.78153 2.78427 2.79131 Alpha virt. eigenvalues -- 2.79249 2.79725 2.81069 2.82504 2.82884 Alpha virt. eigenvalues -- 2.83679 2.84944 2.85251 2.86630 2.87353 Alpha virt. eigenvalues -- 2.88499 2.88665 2.89511 2.90717 2.91897 Alpha virt. eigenvalues -- 2.92063 2.93052 2.95092 2.96417 2.96622 Alpha virt. eigenvalues -- 2.97051 2.98838 2.99511 3.01393 3.01758 Alpha virt. eigenvalues -- 3.04301 3.06243 3.06346 3.07026 3.07854 Alpha virt. eigenvalues -- 3.09715 3.10535 3.11527 3.11820 3.12732 Alpha virt. eigenvalues -- 3.13216 3.14946 3.17470 3.19036 3.19135 Alpha virt. eigenvalues -- 3.19641 3.20501 3.24127 3.25775 3.26569 Alpha virt. eigenvalues -- 3.31098 3.33633 3.35862 3.38719 3.41923 Alpha virt. eigenvalues -- 3.42184 3.45493 3.47006 3.50728 3.51404 Alpha virt. eigenvalues -- 3.53595 3.56626 3.56784 3.60803 3.63736 Alpha virt. eigenvalues -- 3.66258 3.66809 3.67092 3.71306 3.74697 Alpha virt. eigenvalues -- 3.78523 3.80297 3.81294 3.82960 3.84508 Alpha virt. eigenvalues -- 3.85658 3.86741 3.89247 3.89999 3.91266 Alpha virt. eigenvalues -- 3.93189 3.94714 3.95388 3.96640 3.96675 Alpha virt. eigenvalues -- 3.98930 3.99909 4.01772 4.04038 4.05210 Alpha virt. eigenvalues -- 4.07771 4.10791 4.12200 4.13297 4.14507 Alpha virt. eigenvalues -- 4.17384 4.19301 4.23385 4.28875 4.42148 Alpha virt. eigenvalues -- 4.46810 4.55169 4.60193 4.63760 4.80053 Alpha virt. eigenvalues -- 4.81586 4.81714 4.84620 4.86502 5.06949 Alpha virt. eigenvalues -- 5.11490 5.20014 5.42942 5.44849 5.69993 Alpha virt. eigenvalues -- 6.34382 6.41534 6.45229 6.52661 6.68411 Alpha virt. eigenvalues -- 6.77918 8.01516 17.24758 17.48335 17.51604 Alpha virt. eigenvalues -- 23.51195 23.57621 23.68757 23.75997 23.79207 Alpha virt. eigenvalues -- 23.86535 23.87309 23.90826 23.92489 23.93029 Alpha virt. eigenvalues -- 23.93299 23.94303 23.97969 24.00330 24.05854 Alpha virt. eigenvalues -- 24.06484 24.08515 24.09301 24.15215 24.16431 Alpha virt. eigenvalues -- 24.44234 35.47000 35.52944 35.62358 35.67620 Alpha virt. eigenvalues -- 35.87620 49.95891 66.80195 66.84614 189.19310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.168432 -0.000241 -0.001221 0.094889 -0.104311 -0.001999 2 F -0.000241 9.201797 0.000459 -0.000123 0.002281 0.000192 3 F -0.001221 0.000459 9.143577 -0.002289 -0.001186 -0.000164 4 O 0.094889 -0.000123 -0.002289 7.922942 0.201013 0.003404 5 H -0.104311 0.002281 -0.001186 0.201013 0.545584 -0.000738 6 N -0.001999 0.000192 -0.000164 0.003404 -0.000738 6.683282 7 N 0.008898 0.000317 -0.007676 0.014727 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0.000003 -0.000000 -0.000000 -0.000000 0.000002 0.007999 7 N 0.000033 -0.000004 0.000000 0.000000 -0.000010 0.008807 8 N 0.000161 -0.000031 0.000000 -0.000002 0.000124 -0.046999 9 N -0.014368 0.005617 -0.000101 -0.000550 0.008559 -0.006881 10 N 0.000029 -0.000600 0.001683 0.001492 -0.000661 -0.000000 11 C 0.000032 0.000000 -0.000000 -0.000000 0.000002 0.003688 12 C -0.000091 -0.000005 0.000000 -0.000000 0.000003 -0.016388 13 C -0.007235 0.001467 -0.000038 0.000057 0.000181 0.276475 14 C 0.004766 -0.004198 0.000400 0.000913 -0.010048 -0.047517 15 C -0.009136 0.001155 -0.000031 0.000282 -0.006219 -0.128389 16 C 0.004546 -0.000696 0.000011 0.000013 -0.000582 0.005052 17 C 0.001092 -0.000160 0.000002 0.000020 -0.000757 0.018941 18 C -0.000120 0.000026 -0.000001 -0.000012 -0.000001 -0.009872 19 C 0.000532 -0.000178 0.000007 -0.000125 0.002244 0.015902 20 C 0.001029 -0.000074 -0.000003 -0.000315 0.004118 -0.018643 21 C 0.004329 0.005266 -0.000238 0.002157 -0.002906 0.168820 22 C 0.191153 -0.097128 0.009221 0.003976 -0.024332 0.118088 23 C 0.661038 -0.079118 0.017019 0.005682 0.002232 0.002040 24 C -0.272698 0.006208 0.006458 0.003065 0.025190 0.020667 25 C -0.089087 -0.038295 0.072886 0.047192 -0.079434 -0.000578 26 C -0.003081 0.529571 -0.029797 0.027901 -0.013772 0.000353 27 C 0.048129 0.010188 0.257002 0.055044 -0.036624 -0.000271 28 C 0.000715 -0.001283 -0.003676 -0.034882 -0.044863 -0.000092 29 C -0.004841 -0.048975 0.084404 0.300399 0.053163 -0.000355 30 C -0.080850 0.016198 0.011139 -0.027768 0.431598 -0.001787 31 C 0.003340 0.040826 -0.133676 -0.087973 0.036564 0.000012 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000876 33 H -0.000255 0.000020 -0.000000 -0.000000 0.000007 0.001751 34 H 0.000640 -0.000069 -0.000000 -0.000004 0.000105 0.007629 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.000982 36 H 0.001042 -0.000440 0.000029 0.000887 -0.010574 -0.029924 37 H 0.432620 -0.037566 0.005809 -0.000402 0.001935 0.000072 38 H -0.037566 0.579688 -0.036491 0.003609 -0.006810 -0.000027 39 H 0.005809 -0.036491 0.489425 -0.003757 0.003511 0.000000 40 H -0.000402 0.003609 -0.003757 0.486878 -0.025813 -0.000017 41 H 0.001935 -0.006810 0.003511 -0.025813 0.495260 0.000493 42 H 0.000072 -0.000027 0.000000 -0.000017 0.000493 0.475454 43 H 0.000123 0.000170 -0.000006 0.000040 -0.000709 -0.028486 43 1 S -0.045759 2 F 0.000009 3 F 0.009250 4 O 0.004917 5 H 0.005090 6 N -0.000120 7 N -0.006954 8 N -0.011995 9 N 0.005750 10 N 0.000000 11 C -0.004299 12 C -0.001243 13 C 0.474750 14 C 0.122313 15 C -0.026212 16 C 0.024422 17 C 0.022111 18 C -0.000926 19 C -0.025986 20 C -0.092377 21 C -0.107070 22 C -0.064225 23 C 0.053026 24 C -0.061206 25 C -0.002700 26 C 0.000233 27 C 0.000504 28 C -0.000111 29 C 0.000381 30 C -0.003262 31 C 0.000012 32 H 0.000545 33 H -0.009453 34 H -0.004986 35 H 0.000252 36 H -0.002428 37 H 0.000123 38 H 0.000170 39 H -0.000006 40 H 0.000040 41 H -0.000709 42 H -0.028486 43 H 0.498702 Mulliken charges: 1 1 S -0.423538 2 F -0.198958 3 F -0.129636 4 O -0.176881 5 H 0.266057 6 N -0.235041 7 N -0.141161 8 N 0.130007 9 N 0.298515 10 N -0.238411 11 C -0.108996 12 C 0.044371 13 C -0.693212 14 C 0.881371 15 C 1.325225 16 C -0.167324 17 C -0.581614 18 C 0.108133 19 C -0.677912 20 C -0.935501 21 C -0.469720 22 C 0.192687 23 C 0.789351 24 C -0.892235 25 C 0.886100 26 C -0.612608 27 C -0.753087 28 C 2.174393 29 C -0.503369 30 C -0.250623 31 C -1.791745 32 H 0.204026 33 H 0.210100 34 H 0.198786 35 H 0.222454 36 H 0.316634 37 H 0.425169 38 H 0.099138 39 H 0.250328 40 H 0.242859 41 H 0.190800 42 H 0.247155 43 H 0.277915 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.423538 2 F -0.198958 3 F -0.129636 4 O 0.089176 6 N -0.235041 7 N -0.141161 8 N 0.130007 9 N 0.298515 10 N -0.238411 11 C 0.095030 12 C 0.254472 13 C -0.168142 14 C 0.881371 15 C 1.325225 16 C 0.031462 17 C -0.581614 18 C 0.330587 19 C -0.677912 20 C -0.935501 21 C -0.153087 22 C 0.192687 23 C 1.214519 24 C -0.892235 25 C 0.886100 26 C -0.513471 27 C -0.502759 28 C 2.174393 29 C -0.260510 30 C -0.059824 31 C -1.791745 APT charges: 1 1 S 0.819951 2 F -0.919843 3 F -0.431555 4 O -0.573465 5 H 0.254269 6 N -0.667682 7 N -0.338189 8 N -0.448961 9 N 0.316896 10 N -0.689547 11 C 0.311031 12 C 0.479922 13 C 0.670657 14 C -0.246465 15 C 0.600232 16 C -0.299752 17 C 0.912193 18 C 0.726372 19 C -1.313222 20 C 0.142367 21 C 1.068782 22 C -0.457491 23 C -0.786693 24 C -0.310600 25 C 0.057603 26 C -0.137016 27 C 0.036222 28 C -0.051668 29 C -0.082066 30 C -0.201477 31 C 0.582690 32 H 0.088917 33 H 0.129412 34 H 0.121209 35 H -0.085904 36 H 0.101595 37 H 0.208965 38 H 0.108201 39 H 0.066435 40 H 0.072689 41 H 0.112521 42 H 0.060386 43 H -0.007919 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.819951 2 F -0.919843 3 F -0.431555 4 O -0.319196 6 N -0.667682 7 N -0.338189 8 N -0.448961 9 N 0.316896 10 N -0.689547 11 C 0.399948 12 C 0.609334 13 C 0.723124 14 C -0.246465 15 C 0.600232 16 C -0.178543 17 C 0.912193 18 C 0.640468 19 C -1.313222 20 C 0.142367 21 C 1.170376 22 C -0.457491 23 C -0.577728 24 C -0.310600 25 C 0.057603 26 C -0.028815 27 C 0.102657 28 C -0.051668 29 C -0.009377 30 C -0.088956 31 C 0.582690 Electronic spatial extent (au): = 102070.1689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0164 Y= -14.9562 Z= 13.7209 Tot= 20.3220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.1155 YY= -416.7714 ZZ= -104.4931 XY= -12.8214 XZ= 52.7601 YZ= -9.2286 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.3446 YY= -180.3114 ZZ= 131.9669 XY= -12.8214 XZ= 52.7601 YZ= -9.2286 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1189.1650 YYY= -7061.2271 ZZZ= -4520.7204 XYY= -668.3039 XXY= -1455.7692 XXZ= -1146.5942 XZZ= 207.2577 YZZ= -1916.6385 YYZ= -2087.2848 XYZ= 249.0443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8201.5885 YYYY= -98947.6685 ZZZZ= -107141.7072 XXXY= -8611.7307 XXXZ= -5481.7021 YYYX= -12423.3539 YYYZ= -40851.0026 ZZZX= 259.8694 ZZZY= -48594.2747 XXYY= -13119.6777 XXZZ= -12394.6345 YYZZ= -34278.8205 XXYZ= -9121.0513 YYXZ= -1049.1625 ZZXY= 682.5967 N-N= 2.788565926209D+03 E-N=-9.688580814027D+03 KE= 1.749221872934D+03 Exact polarizability: 307.678 -75.929 700.860 24.256-423.0091383.937 Approx polarizability: 368.142-147.1241144.620 129.977-838.9731887.073 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 --- -3.0142 -0.0016 -0.0016 -0.0008 1.4734 6.8200 Low frequencies --- 13.7598 21.5851 27.7435 Diagonal vibrational polarizability: 427.8234212 311.9161224 619.0191423 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 -- 13.5562 21.3541 27.7380 Red. masses -- 9.6970 4.1379 7.4098 Frc consts -- 0.0010 0.0011 0.0034 IR Inten -- 1.5999 0.1372 1.1315 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 -0.01 0.01 -0.05 -0.01 -0.01 -0.01 0.06 -0.06 2 9 -0.20 0.04 0.27 0.01 -0.06 0.01 -0.14 0.02 0.10 3 9 0.15 -0.03 -0.02 -0.04 -0.00 -0.00 -0.01 0.06 -0.07 4 8 0.11 -0.02 0.00 0.04 -0.01 0.00 0.04 0.07 -0.02 5 1 0.10 -0.02 0.02 0.04 -0.02 -0.02 0.05 0.05 -0.05 6 7 -0.07 -0.00 -0.14 0.05 0.06 0.00 0.24 -0.19 0.21 7 7 -0.02 -0.01 -0.10 0.00 0.05 0.01 -0.07 -0.13 -0.09 8 7 0.03 -0.01 -0.10 0.02 0.04 0.00 0.06 -0.02 0.04 9 7 0.12 -0.01 0.00 -0.01 -0.01 -0.00 -0.02 0.04 -0.03 10 7 -0.26 0.04 -0.10 0.07 0.02 0.01 0.04 -0.11 0.02 11 6 -0.08 0.00 -0.13 0.02 0.06 0.01 0.05 -0.23 0.01 12 6 -0.00 -0.01 -0.12 0.05 0.05 -0.00 0.24 -0.06 0.21 13 6 0.10 -0.02 -0.07 0.01 0.02 0.01 0.01 0.10 -0.01 14 6 0.11 -0.02 0.00 0.01 -0.00 0.00 0.01 0.07 -0.03 15 6 0.05 -0.01 0.06 -0.00 -0.02 0.00 -0.02 0.05 -0.02 16 6 -0.04 0.01 0.13 0.01 -0.03 0.00 -0.06 0.04 0.02 17 6 -0.10 0.02 0.20 -0.00 -0.05 0.00 -0.10 0.03 0.05 18 6 -0.08 0.02 0.19 -0.03 -0.05 0.00 -0.11 0.03 0.04 19 6 0.01 0.01 0.12 -0.04 -0.03 0.00 -0.07 0.04 -0.01 20 6 0.07 -0.01 0.06 -0.03 -0.02 0.00 -0.03 0.05 -0.03 21 6 0.16 -0.02 0.01 0.01 -0.01 0.00 -0.01 0.07 -0.03 22 6 0.13 -0.02 0.01 -0.01 -0.01 -0.00 -0.01 0.06 -0.04 23 6 0.05 -0.00 -0.00 -0.06 -0.01 -0.02 -0.01 0.04 -0.06 24 6 0.06 -0.00 -0.01 -0.04 -0.01 -0.01 -0.02 0.03 -0.04 25 6 0.01 0.01 -0.02 -0.02 -0.00 -0.01 -0.01 0.01 -0.03 26 6 -0.08 0.01 -0.03 -0.23 -0.02 -0.05 -0.00 -0.02 -0.05 27 6 -0.14 0.02 -0.05 -0.21 -0.02 -0.05 0.01 -0.04 -0.04 28 6 -0.12 0.02 -0.06 0.03 0.01 0.00 0.01 -0.05 -0.01 29 6 -0.02 0.02 -0.05 0.24 0.03 0.05 0.00 -0.03 0.01 30 6 0.04 0.01 -0.03 0.22 0.02 0.04 -0.01 0.00 -0.00 31 6 -0.19 0.03 -0.08 0.05 0.01 0.01 0.03 -0.08 0.01 32 1 -0.13 0.01 -0.14 0.02 0.07 0.01 -0.01 -0.33 -0.05 33 1 0.02 -0.01 -0.12 0.07 0.04 -0.01 0.37 0.00 0.34 34 1 -0.07 0.01 0.14 0.03 -0.04 0.00 -0.06 0.04 0.03 35 1 -0.14 0.03 0.26 -0.04 -0.06 0.01 -0.14 0.02 0.06 36 1 0.20 -0.02 0.02 0.01 -0.01 0.00 -0.01 0.07 -0.02 37 1 0.01 -0.00 -0.01 -0.08 -0.01 -0.02 -0.01 0.03 -0.07 38 1 -0.10 0.00 -0.02 -0.42 -0.05 -0.09 -0.01 -0.01 -0.07 39 1 -0.21 0.02 -0.06 -0.38 -0.04 -0.08 0.01 -0.06 -0.05 40 1 -0.00 0.02 -0.06 0.43 0.05 0.09 0.01 -0.03 0.04 41 1 0.11 0.01 -0.03 0.39 0.04 0.08 -0.01 0.02 0.01 42 1 0.11 -0.03 -0.08 -0.01 0.03 0.01 -0.03 0.12 -0.10 43 1 0.13 -0.03 -0.11 0.02 0.03 0.00 0.01 0.18 0.06 4 5 6 A A A Frequencies -- 28.4393 41.7465 43.7953 Red. masses -- 8.0836 7.6310 8.4042 Frc consts -- 0.0039 0.0078 0.0095 IR Inten -- 5.8696 5.2217 3.6051 Atom AN X Y Z X Y Z X Y Z 1 16 0.18 0.05 0.04 -0.05 -0.06 -0.01 0.13 -0.11 0.03 2 9 0.11 0.02 -0.14 0.20 0.04 -0.11 -0.11 0.16 -0.04 3 9 -0.08 0.06 0.02 -0.13 0.03 0.20 -0.06 -0.04 0.07 4 8 -0.08 0.05 0.02 0.07 -0.00 -0.02 -0.12 -0.05 -0.09 5 1 -0.09 0.07 0.08 0.07 -0.01 -0.05 -0.13 -0.03 -0.01 6 7 -0.14 -0.14 0.03 0.02 -0.04 -0.00 0.19 0.03 0.08 7 7 -0.08 -0.09 -0.06 -0.23 -0.04 -0.13 0.07 0.01 0.09 8 7 -0.07 -0.05 -0.01 0.01 0.00 -0.04 -0.01 -0.02 0.05 9 7 0.06 0.04 0.04 0.05 -0.06 0.01 -0.05 -0.10 -0.03 10 7 -0.23 -0.10 0.00 0.03 0.13 -0.06 -0.04 0.20 -0.13 11 6 -0.12 -0.15 -0.03 -0.21 -0.07 -0.10 0.19 0.04 0.11 12 6 -0.11 -0.07 0.05 0.16 -0.00 0.03 0.06 -0.00 0.04 13 6 -0.05 0.02 -0.02 0.04 0.03 -0.04 -0.09 -0.06 0.03 14 6 -0.05 0.05 0.00 0.05 -0.01 0.01 -0.11 -0.05 -0.04 15 6 -0.03 0.05 -0.02 0.02 0.02 0.05 -0.07 0.00 -0.03 16 6 0.02 0.04 -0.06 0.12 0.02 -0.04 -0.09 0.05 -0.06 17 6 0.06 0.03 -0.09 0.09 0.03 -0.01 -0.09 0.11 -0.01 18 6 0.05 0.03 -0.10 -0.03 0.04 0.12 -0.07 0.11 0.05 19 6 -0.00 0.04 -0.06 -0.12 0.04 0.20 -0.06 0.06 0.08 20 6 -0.04 0.05 -0.02 -0.08 0.03 0.15 -0.06 0.01 0.04 21 6 -0.03 0.06 0.01 0.08 -0.05 0.03 -0.13 -0.09 -0.03 22 6 0.06 0.05 0.03 0.04 -0.06 0.01 -0.04 -0.11 -0.02 23 6 0.21 0.03 0.05 -0.08 -0.05 -0.02 0.18 -0.10 0.04 24 6 0.13 0.03 0.04 -0.01 -0.05 -0.01 0.06 -0.09 0.01 25 6 0.10 0.01 0.04 -0.01 -0.03 -0.01 0.06 -0.05 -0.01 26 6 -0.05 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 27 6 -0.12 -0.05 -0.01 0.01 0.04 0.00 -0.02 0.05 -0.00 28 6 -0.04 -0.04 0.03 0.00 0.04 -0.04 0.02 0.06 -0.06 29 6 0.12 -0.01 0.08 -0.02 0.01 -0.07 0.07 0.02 -0.09 30 6 0.18 0.02 0.08 -0.03 -0.02 -0.05 0.09 -0.04 -0.06 31 6 -0.14 -0.07 0.01 0.02 0.09 -0.05 -0.02 0.13 -0.09 32 1 -0.14 -0.20 -0.06 -0.38 -0.10 -0.16 0.28 0.07 0.14 33 1 -0.11 -0.04 0.09 0.36 0.03 0.11 0.02 -0.02 0.01 34 1 0.04 0.04 -0.05 0.22 0.02 -0.13 -0.10 0.05 -0.10 35 1 0.08 0.02 -0.14 -0.06 0.04 0.14 -0.08 0.15 0.08 36 1 -0.07 0.06 -0.01 0.11 -0.05 0.06 -0.20 -0.09 -0.03 37 1 0.29 0.03 0.06 -0.14 -0.05 -0.03 0.29 -0.09 0.08 38 1 -0.12 -0.03 -0.03 0.02 -0.00 0.04 -0.03 -0.02 0.06 39 1 -0.24 -0.07 -0.04 0.03 0.06 0.03 -0.06 0.08 0.02 40 1 0.18 -0.00 0.10 -0.03 0.02 -0.10 0.10 0.03 -0.13 41 1 0.30 0.04 0.12 -0.05 -0.05 -0.08 0.13 -0.07 -0.09 42 1 -0.04 0.02 -0.07 0.01 0.04 -0.06 -0.09 -0.06 0.07 43 1 -0.05 0.05 0.00 0.09 0.06 -0.04 -0.13 -0.08 0.04 7 8 9 A A A Frequencies -- 57.6837 61.9086 83.9494 Red. masses -- 6.3322 9.7578 7.8391 Frc consts -- 0.0124 0.0220 0.0325 IR Inten -- 0.5132 0.5720 0.6859 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.03 -0.04 0.25 0.00 0.03 -0.05 -0.05 -0.09 2 9 0.05 -0.04 -0.02 0.03 -0.00 0.03 -0.03 -0.07 0.10 3 9 -0.13 0.06 0.07 -0.01 0.05 0.03 -0.02 0.10 -0.03 4 8 0.02 0.02 -0.00 0.07 0.04 0.01 0.10 0.09 0.03 5 1 0.02 0.03 -0.04 0.06 0.02 0.06 0.12 0.04 -0.04 6 7 -0.06 -0.09 -0.01 -0.17 -0.09 -0.00 -0.20 -0.05 0.12 7 7 0.30 -0.04 0.02 0.12 -0.03 -0.01 0.05 0.03 0.04 8 7 0.02 -0.03 -0.03 0.01 -0.00 0.00 0.02 0.10 0.09 9 7 0.09 0.03 0.00 -0.16 -0.01 -0.04 0.02 -0.10 0.04 10 7 -0.07 -0.04 -0.02 0.38 0.05 0.06 -0.06 0.23 -0.17 11 6 0.25 -0.08 0.03 0.01 -0.08 -0.01 -0.08 -0.06 0.06 12 6 -0.19 -0.06 -0.05 -0.16 -0.03 0.01 -0.14 0.05 0.14 13 6 0.03 0.02 -0.04 0.04 0.05 -0.00 0.01 0.17 0.07 14 6 0.03 0.02 -0.01 0.05 0.04 0.01 0.02 0.10 0.05 15 6 0.01 0.02 0.00 0.03 0.03 0.02 0.00 0.06 0.03 16 6 0.06 -0.00 -0.03 0.04 0.02 0.02 -0.01 0.03 0.08 17 6 -0.02 -0.02 0.02 0.02 0.01 0.03 0.01 -0.02 0.02 18 6 -0.15 -0.01 0.11 -0.03 0.01 0.05 0.08 -0.03 -0.10 19 6 -0.20 0.01 0.14 -0.04 0.02 0.05 0.09 0.01 -0.14 20 6 -0.11 0.02 0.07 -0.01 0.03 0.03 0.03 0.06 -0.05 21 6 0.06 0.02 -0.00 -0.00 0.03 0.00 -0.01 0.04 0.05 22 6 0.04 0.03 -0.01 0.01 0.01 -0.01 -0.01 -0.04 0.01 23 6 -0.07 0.03 -0.04 0.11 -0.02 -0.00 -0.03 -0.12 -0.07 24 6 0.03 0.03 -0.02 -0.11 -0.02 -0.04 0.02 -0.14 -0.00 25 6 0.05 0.02 -0.01 -0.22 -0.03 -0.06 0.05 -0.14 0.00 26 6 0.06 0.01 -0.01 -0.24 -0.03 -0.07 0.05 -0.10 0.04 27 6 0.05 0.00 -0.01 -0.17 -0.02 -0.05 0.05 -0.04 0.02 28 6 0.02 -0.00 -0.01 -0.08 -0.01 -0.04 0.05 -0.03 -0.05 29 6 0.02 0.01 -0.00 -0.13 -0.02 -0.05 0.06 -0.07 -0.08 30 6 0.04 0.02 -0.00 -0.20 -0.03 -0.07 0.06 -0.13 -0.05 31 6 -0.03 -0.02 -0.02 0.15 0.02 0.01 -0.00 0.08 -0.10 32 1 0.43 -0.09 0.06 0.05 -0.12 -0.01 -0.09 -0.13 0.02 33 1 -0.44 -0.06 -0.08 -0.28 -0.02 0.01 -0.21 0.09 0.19 34 1 0.16 -0.01 -0.10 0.08 0.02 0.01 -0.06 0.03 0.15 35 1 -0.22 -0.03 0.16 -0.06 -0.00 0.07 0.13 -0.05 -0.17 36 1 0.11 0.02 0.01 -0.09 0.03 -0.00 -0.03 0.03 0.11 37 1 -0.13 0.03 -0.06 0.21 -0.02 0.01 -0.05 -0.14 -0.11 38 1 0.08 0.02 -0.02 -0.28 -0.04 -0.07 0.05 -0.10 0.07 39 1 0.05 -0.00 -0.02 -0.16 -0.02 -0.05 0.04 0.00 0.05 40 1 0.00 0.00 0.00 -0.09 -0.01 -0.05 0.06 -0.06 -0.13 41 1 0.03 0.02 0.00 -0.21 -0.03 -0.07 0.07 -0.17 -0.09 42 1 0.02 0.03 -0.09 0.03 0.06 -0.06 -0.04 0.20 -0.00 43 1 0.04 0.05 -0.01 0.06 0.09 0.02 0.04 0.25 0.11 10 11 12 A A A Frequencies -- 103.4009 124.6595 138.3511 Red. masses -- 6.9057 8.0011 9.2951 Frc consts -- 0.0435 0.0733 0.1048 IR Inten -- 4.5765 0.8269 7.1584 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 0.02 -0.07 0.06 -0.02 0.00 -0.04 2 9 -0.05 -0.00 0.02 -0.08 0.05 0.07 -0.14 0.01 0.09 3 9 -0.14 0.05 0.09 -0.13 -0.05 0.21 -0.19 -0.02 0.19 4 8 -0.03 0.02 0.00 0.20 -0.05 -0.07 -0.06 -0.03 -0.00 5 1 -0.05 0.02 0.08 0.22 -0.15 -0.07 -0.06 0.00 -0.05 6 7 0.18 -0.02 -0.05 -0.05 -0.05 0.01 -0.11 0.04 0.06 7 7 0.02 -0.01 -0.15 0.07 0.01 -0.10 -0.01 0.01 0.18 8 7 -0.10 0.01 -0.15 0.02 0.08 -0.05 0.09 -0.03 0.16 9 7 0.19 -0.03 0.09 -0.22 -0.02 -0.10 0.27 0.02 -0.00 10 7 0.10 0.08 0.04 -0.14 -0.21 0.05 0.16 -0.23 0.02 11 6 0.19 -0.03 -0.08 0.03 -0.06 -0.06 -0.13 0.05 0.12 12 6 0.01 0.00 -0.09 -0.04 0.04 0.01 0.02 -0.01 0.09 13 6 -0.06 0.05 -0.14 0.02 0.14 -0.06 0.01 -0.08 0.13 14 6 -0.03 0.02 0.01 0.05 -0.03 -0.02 -0.02 -0.03 -0.01 15 6 -0.09 0.03 0.06 -0.02 -0.04 0.02 0.02 -0.03 -0.04 16 6 -0.11 0.03 0.08 -0.04 -0.01 0.04 0.02 -0.02 -0.05 17 6 -0.01 0.01 -0.02 0.02 0.01 0.01 -0.01 -0.01 -0.02 18 6 0.13 -0.00 -0.17 0.16 0.01 -0.07 0.08 -0.01 -0.08 19 6 0.11 0.01 -0.15 0.14 -0.00 -0.04 0.06 -0.01 -0.06 20 6 -0.04 0.03 -0.00 0.00 -0.03 0.05 -0.02 -0.03 0.00 21 6 0.11 -0.01 0.07 -0.06 -0.09 -0.04 0.05 -0.01 -0.02 22 6 0.15 -0.02 0.08 -0.13 -0.08 -0.05 0.16 -0.01 -0.01 23 6 -0.06 -0.03 0.03 -0.02 0.01 0.05 0.01 0.03 -0.04 24 6 0.05 -0.03 0.06 -0.12 0.03 -0.04 0.15 0.04 -0.03 25 6 -0.02 -0.03 0.05 -0.03 0.08 -0.03 0.07 0.07 -0.07 26 6 -0.06 -0.03 0.05 0.03 0.09 -0.02 0.00 0.07 -0.10 27 6 -0.09 -0.02 0.04 0.10 0.09 -0.01 -0.09 0.07 -0.13 28 6 -0.08 -0.01 0.03 0.11 0.09 0.00 -0.10 0.07 -0.14 29 6 -0.09 -0.03 0.02 0.10 0.09 0.01 -0.08 0.07 -0.14 30 6 -0.06 -0.04 0.03 0.03 0.09 -0.01 0.01 0.07 -0.11 31 6 -0.00 0.03 0.04 0.01 -0.01 0.01 -0.01 -0.02 -0.09 32 1 0.31 -0.04 -0.06 0.05 -0.12 -0.09 -0.22 0.09 0.11 33 1 -0.05 0.02 -0.08 -0.10 0.07 0.06 0.07 -0.04 0.06 34 1 -0.18 0.03 0.15 -0.11 -0.01 0.07 -0.00 -0.02 -0.04 35 1 0.26 -0.01 -0.30 0.25 0.03 -0.15 0.14 -0.01 -0.14 36 1 0.17 -0.02 0.09 -0.13 -0.09 -0.03 0.08 -0.01 -0.03 37 1 -0.18 -0.03 -0.00 0.07 0.03 0.10 -0.09 0.04 -0.05 38 1 -0.05 -0.03 0.06 0.01 0.08 -0.03 0.03 0.07 -0.09 39 1 -0.09 -0.01 0.05 0.12 0.09 -0.01 -0.12 0.08 -0.12 40 1 -0.10 -0.03 0.00 0.13 0.10 0.02 -0.11 0.07 -0.15 41 1 -0.06 -0.04 0.02 0.01 0.09 -0.02 0.04 0.06 -0.12 42 1 -0.08 0.06 -0.20 -0.09 0.18 -0.15 0.04 -0.10 0.20 43 1 0.02 0.10 -0.15 0.11 0.25 -0.03 -0.09 -0.13 0.15 13 14 15 A A A Frequencies -- 149.3890 164.1984 172.2221 Red. masses -- 8.3029 8.9982 9.1828 Frc consts -- 0.1092 0.1429 0.1605 IR Inten -- 13.2628 19.9049 0.8632 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.11 -0.08 -0.03 0.12 -0.04 0.01 0.08 -0.09 2 9 -0.01 -0.09 0.17 -0.12 0.14 -0.07 0.15 0.02 -0.11 3 9 -0.14 0.07 0.19 -0.05 -0.24 0.14 0.14 -0.20 0.03 4 8 -0.16 0.03 0.12 0.15 -0.07 0.03 -0.01 -0.00 0.24 5 1 -0.19 0.13 0.13 0.21 -0.17 -0.21 0.04 -0.05 0.02 6 7 0.10 0.03 -0.09 -0.06 -0.01 0.02 0.07 0.01 0.09 7 7 -0.06 -0.06 0.05 0.05 0.02 -0.02 -0.08 0.03 -0.04 8 7 -0.04 -0.14 -0.02 0.07 0.05 0.02 -0.19 0.06 -0.03 9 7 -0.18 0.07 -0.04 0.03 0.12 -0.01 0.01 0.03 0.02 10 7 -0.09 0.11 -0.13 0.05 0.32 -0.07 0.04 -0.15 -0.06 11 6 0.02 0.05 0.01 -0.03 -0.02 -0.02 0.08 -0.00 0.03 12 6 0.05 -0.09 -0.11 0.00 0.03 0.04 -0.10 0.05 0.05 13 6 0.01 -0.19 0.01 0.02 0.07 -0.01 -0.11 0.09 -0.02 14 6 0.00 0.01 0.05 0.02 -0.05 -0.04 -0.06 0.01 0.09 15 6 0.05 0.03 0.05 -0.01 -0.15 -0.08 -0.15 -0.08 0.16 16 6 0.07 -0.00 0.07 -0.03 -0.09 -0.11 -0.19 -0.07 0.19 17 6 0.06 -0.04 0.06 -0.02 0.00 -0.05 -0.02 -0.03 0.08 18 6 0.11 -0.04 -0.03 0.05 0.01 0.01 0.06 -0.02 0.09 19 6 0.07 0.00 -0.02 0.05 -0.04 0.05 0.05 -0.04 0.11 20 6 0.00 0.03 0.06 -0.01 -0.15 0.01 -0.02 -0.10 0.11 21 6 0.01 0.11 0.01 -0.04 0.03 -0.07 -0.01 0.10 0.05 22 6 -0.09 0.11 -0.03 -0.02 0.10 -0.02 -0.01 0.07 0.01 23 6 0.03 0.04 -0.09 0.05 0.10 -0.03 0.04 0.00 -0.08 24 6 -0.10 0.03 -0.07 0.06 0.10 -0.00 0.03 -0.01 -0.03 25 6 -0.05 -0.03 -0.05 0.05 0.01 0.03 0.03 -0.01 -0.06 26 6 0.01 -0.05 -0.06 0.03 -0.06 -0.03 0.02 0.00 -0.06 27 6 0.10 -0.07 -0.03 -0.04 -0.16 -0.00 0.00 0.04 -0.09 28 6 0.11 -0.07 -0.01 -0.07 -0.18 0.08 0.01 0.05 -0.14 29 6 0.08 -0.05 0.01 -0.07 -0.12 0.13 0.02 0.04 -0.14 30 6 0.00 -0.03 -0.01 -0.01 -0.01 0.11 0.03 -0.00 -0.12 31 6 0.04 -0.03 -0.04 -0.03 -0.06 0.05 0.02 -0.00 -0.12 32 1 0.02 0.14 0.05 -0.06 -0.05 -0.04 0.20 -0.04 0.05 33 1 0.10 -0.14 -0.18 0.00 0.05 0.06 -0.16 0.07 0.07 34 1 0.08 -0.00 0.09 -0.08 -0.09 -0.15 -0.26 -0.07 0.20 35 1 0.14 -0.07 -0.08 0.08 0.05 0.01 0.14 -0.01 0.01 36 1 0.04 0.11 -0.03 -0.05 0.03 -0.14 0.02 0.09 0.04 37 1 0.12 0.02 -0.10 0.07 0.10 -0.04 0.06 -0.02 -0.10 38 1 -0.01 -0.05 -0.09 0.06 -0.05 -0.09 0.02 0.00 -0.05 39 1 0.12 -0.08 -0.04 -0.04 -0.23 -0.05 -0.01 0.07 -0.06 40 1 0.10 -0.05 0.04 -0.10 -0.14 0.20 0.02 0.04 -0.16 41 1 -0.03 -0.02 -0.01 -0.00 0.05 0.16 0.05 -0.04 -0.15 42 1 0.16 -0.23 0.08 -0.06 0.09 -0.03 -0.16 0.11 -0.08 43 1 -0.05 -0.31 -0.04 0.05 0.13 0.03 -0.02 0.15 -0.04 16 17 18 A A A Frequencies -- 186.7129 220.1835 235.2190 Red. masses -- 7.4099 7.1622 6.8225 Frc consts -- 0.1522 0.2046 0.2224 IR Inten -- 7.2413 12.0374 7.7297 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.01 -0.06 0.12 0.00 0.06 -0.10 2 9 0.05 -0.07 0.09 0.14 -0.06 -0.03 0.05 0.05 -0.13 3 9 0.01 0.07 0.03 0.02 0.09 -0.04 -0.06 0.00 -0.03 4 8 0.01 0.01 -0.02 0.00 -0.04 -0.15 0.08 0.00 -0.03 5 1 0.02 0.01 -0.05 -0.04 -0.05 0.12 0.09 -0.03 -0.05 6 7 0.03 -0.01 -0.04 -0.03 0.01 0.02 -0.06 0.00 -0.12 7 7 -0.01 -0.01 -0.06 0.02 -0.00 0.06 0.13 -0.05 0.07 8 7 -0.03 -0.01 -0.05 0.04 -0.01 0.05 0.25 -0.09 0.05 9 7 -0.14 -0.01 -0.04 0.02 0.05 -0.09 -0.07 -0.01 0.02 10 7 0.19 -0.01 0.06 0.04 0.12 -0.14 -0.01 -0.04 0.10 11 6 0.03 -0.01 -0.04 -0.03 0.01 0.03 -0.07 0.01 -0.03 12 6 -0.01 -0.01 -0.05 0.01 -0.01 0.03 0.15 -0.07 -0.06 13 6 0.01 0.00 -0.03 -0.02 -0.02 0.02 0.10 -0.07 0.01 14 6 0.02 0.00 0.01 -0.01 -0.05 -0.02 0.05 0.00 -0.01 15 6 0.05 0.04 0.02 -0.10 0.05 0.13 -0.13 0.00 0.09 16 6 0.07 0.02 0.04 -0.19 0.05 0.22 -0.26 0.02 0.17 17 6 0.05 -0.01 0.04 -0.05 0.01 0.08 -0.10 0.01 0.03 18 6 0.03 -0.01 0.02 0.02 0.01 -0.02 0.00 0.01 -0.06 19 6 0.02 0.01 0.01 -0.00 0.02 -0.01 -0.04 0.01 -0.03 20 6 0.04 0.04 0.03 -0.05 0.06 0.06 -0.10 -0.00 0.03 21 6 -0.11 -0.01 -0.03 0.04 -0.10 -0.03 0.07 0.03 0.00 22 6 -0.25 -0.01 -0.07 0.01 -0.07 -0.03 -0.05 0.05 -0.01 23 6 0.28 0.00 0.08 -0.04 0.09 0.08 0.07 -0.03 -0.06 24 6 0.18 0.00 0.04 0.00 0.13 -0.04 0.00 -0.06 0.01 25 6 0.20 0.01 0.05 0.03 0.13 -0.07 0.00 -0.07 0.05 26 6 0.09 0.01 0.04 0.05 0.03 -0.17 -0.02 -0.01 0.10 27 6 -0.14 0.00 -0.02 0.03 -0.13 -0.14 -0.03 0.07 0.08 28 6 -0.22 -0.00 -0.05 -0.01 -0.16 -0.04 -0.02 0.08 0.04 29 6 -0.12 -0.01 -0.04 -0.02 -0.04 0.06 -0.00 0.01 -0.01 30 6 0.10 0.00 0.02 0.01 0.11 0.01 0.01 -0.06 0.01 31 6 -0.11 0.00 -0.02 0.01 -0.14 -0.05 -0.02 0.08 0.05 32 1 0.06 -0.02 -0.04 -0.05 0.02 0.03 -0.21 0.07 -0.04 33 1 -0.02 -0.01 -0.04 0.02 -0.01 0.02 0.22 -0.11 -0.11 34 1 0.09 0.02 0.04 -0.24 0.06 0.27 -0.36 0.02 0.22 35 1 0.00 -0.03 0.04 0.11 -0.01 -0.12 0.12 0.01 -0.18 36 1 -0.08 -0.01 -0.01 0.07 -0.10 -0.02 0.15 0.03 -0.01 37 1 0.54 0.01 0.15 -0.06 0.15 0.15 0.15 -0.07 -0.08 38 1 0.15 0.02 0.07 0.09 0.05 -0.28 -0.03 -0.02 0.16 39 1 -0.22 0.00 -0.03 0.04 -0.21 -0.20 -0.04 0.10 0.11 40 1 -0.17 -0.01 -0.06 -0.05 -0.07 0.19 0.01 0.03 -0.08 41 1 0.18 0.00 0.03 -0.00 0.19 0.08 0.02 -0.09 -0.01 42 1 0.02 0.00 -0.05 -0.04 -0.02 0.04 0.16 -0.09 0.04 43 1 0.04 0.01 -0.05 -0.04 -0.01 0.04 -0.01 -0.10 0.07 19 20 21 A A A Frequencies -- 270.8424 282.9040 289.0039 Red. masses -- 11.7043 5.9967 6.4629 Frc consts -- 0.5059 0.2828 0.3180 IR Inten -- 3.5494 6.8703 3.8664 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.06 0.19 -0.12 -0.02 0.03 -0.07 0.03 -0.03 2 9 -0.13 0.20 -0.13 -0.00 -0.03 0.01 -0.01 0.05 -0.02 3 9 -0.10 0.11 -0.12 0.02 -0.06 0.02 -0.03 0.12 -0.05 4 8 0.12 0.03 0.49 -0.20 0.04 0.05 0.29 -0.08 -0.05 5 1 0.20 -0.03 0.05 -0.22 0.18 -0.00 0.36 -0.29 -0.22 6 7 0.02 0.00 -0.10 -0.05 -0.03 -0.00 0.07 0.04 0.01 7 7 0.03 -0.04 0.01 0.11 0.05 -0.09 -0.15 -0.06 0.11 8 7 0.07 -0.08 -0.01 0.14 0.10 -0.01 -0.20 -0.12 0.02 9 7 -0.11 -0.01 0.04 0.05 0.00 0.02 0.09 0.02 0.02 10 7 0.07 -0.05 -0.16 -0.11 -0.02 -0.06 -0.10 -0.01 -0.02 11 6 -0.01 0.01 -0.04 -0.02 -0.04 -0.08 0.02 0.05 0.11 12 6 0.07 -0.06 -0.08 0.07 0.07 0.03 -0.10 -0.09 -0.04 13 6 0.10 -0.01 0.01 0.01 0.03 -0.02 -0.01 -0.02 0.03 14 6 0.08 0.06 0.13 -0.02 0.01 -0.00 0.04 -0.04 0.01 15 6 0.02 -0.02 -0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 0.01 -0.01 -0.08 0.01 -0.01 -0.01 -0.00 0.01 0.01 17 6 -0.02 0.02 -0.08 -0.00 -0.01 -0.00 -0.00 0.02 -0.00 18 6 -0.05 0.02 -0.06 0.00 -0.01 0.00 -0.00 0.01 -0.01 19 6 -0.06 -0.01 -0.06 0.00 -0.00 0.00 -0.01 -0.00 -0.01 20 6 -0.04 -0.01 -0.07 -0.00 -0.01 -0.00 0.00 0.01 -0.00 21 6 0.05 0.07 0.13 0.06 0.00 0.03 -0.01 -0.04 -0.02 22 6 -0.05 -0.02 0.07 -0.03 -0.01 0.00 -0.00 0.01 0.00 23 6 -0.03 0.00 0.17 0.27 0.01 0.11 0.19 0.02 0.03 24 6 -0.04 0.01 0.05 0.11 0.02 0.04 0.11 0.01 0.02 25 6 0.03 0.01 -0.00 -0.10 0.00 -0.02 -0.07 -0.00 -0.02 26 6 0.06 -0.04 -0.06 -0.16 -0.02 -0.05 -0.14 -0.01 -0.03 27 6 0.02 -0.06 -0.08 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 28 6 -0.01 -0.06 -0.14 0.18 0.00 0.02 0.14 0.01 0.03 29 6 0.02 -0.01 -0.08 0.01 -0.00 -0.01 0.00 -0.00 0.00 30 6 0.06 0.02 -0.06 -0.17 -0.01 -0.05 -0.14 -0.01 -0.03 31 6 -0.00 -0.07 -0.16 0.17 -0.00 0.01 0.13 0.01 0.03 32 1 -0.05 0.06 -0.02 -0.08 -0.10 -0.12 0.11 0.14 0.17 33 1 0.11 -0.09 -0.13 0.09 0.11 0.10 -0.13 -0.13 -0.12 34 1 -0.01 -0.02 -0.06 0.02 -0.01 -0.03 -0.03 0.01 0.02 35 1 -0.07 0.01 -0.04 0.00 -0.00 0.00 0.00 0.01 -0.02 36 1 0.03 0.06 0.21 0.20 -0.01 0.09 0.04 -0.03 -0.06 37 1 0.00 0.04 0.22 0.47 0.02 0.18 0.30 0.01 0.05 38 1 0.10 -0.02 -0.09 -0.27 -0.03 -0.09 -0.22 -0.02 -0.05 39 1 0.00 -0.04 -0.07 0.01 -0.02 -0.02 -0.01 -0.00 -0.00 40 1 0.01 -0.02 -0.03 0.01 -0.00 0.01 0.00 -0.00 0.01 41 1 0.09 -0.01 -0.08 -0.26 -0.02 -0.07 -0.22 -0.02 -0.04 42 1 0.16 -0.01 -0.07 -0.04 0.03 0.06 0.03 -0.02 -0.09 43 1 0.11 0.01 0.02 0.01 0.02 -0.03 0.02 0.02 0.04 22 23 24 A A A Frequencies -- 308.0890 342.1239 357.9249 Red. masses -- 9.9150 8.3601 4.3257 Frc consts -- 0.5545 0.5765 0.3265 IR Inten -- 12.5451 38.0396 22.9095 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.20 -0.18 0.02 0.07 -0.05 -0.02 -0.01 -0.00 2 9 0.00 0.03 -0.02 -0.05 0.15 -0.06 -0.07 0.06 -0.05 3 9 -0.02 0.04 -0.02 -0.05 0.32 -0.10 0.00 -0.09 -0.02 4 8 -0.06 0.02 0.33 -0.11 -0.27 0.03 -0.02 0.11 -0.16 5 1 0.03 0.07 -0.26 -0.13 -0.20 0.06 -0.09 0.21 0.16 6 7 0.01 0.01 0.03 -0.04 -0.02 0.10 0.02 0.01 0.06 7 7 -0.03 0.01 0.02 0.03 0.09 -0.10 -0.07 0.01 0.04 8 7 -0.04 0.00 0.01 0.01 0.15 -0.02 -0.09 0.00 0.01 9 7 0.04 -0.12 -0.19 -0.05 0.04 -0.01 -0.12 -0.01 -0.02 10 7 -0.05 0.13 0.17 0.01 -0.01 0.02 0.03 0.00 0.00 11 6 0.00 0.01 0.03 0.01 -0.04 -0.03 0.01 0.01 0.06 12 6 -0.02 0.01 0.02 -0.03 0.12 0.10 -0.07 0.01 0.04 13 6 0.01 0.01 0.00 -0.05 -0.09 0.01 0.06 -0.02 0.02 14 6 0.03 0.04 0.02 0.00 -0.26 0.02 0.09 0.06 0.03 15 6 0.01 -0.00 0.00 0.04 -0.08 0.07 -0.01 0.01 0.02 16 6 -0.02 -0.00 0.02 0.02 -0.06 0.03 0.03 -0.04 -0.02 17 6 -0.01 0.01 0.01 0.03 -0.05 0.01 0.01 -0.04 -0.03 18 6 0.00 0.00 -0.00 0.05 -0.07 0.03 0.01 -0.05 -0.03 19 6 -0.01 0.02 -0.01 0.03 -0.13 0.04 -0.04 -0.02 -0.01 20 6 -0.01 0.00 -0.02 0.06 -0.05 0.07 -0.05 -0.02 0.00 21 6 0.08 0.02 -0.02 0.13 -0.13 -0.02 0.32 0.00 0.11 22 6 0.04 -0.16 -0.16 -0.01 0.03 0.01 -0.01 0.00 0.01 23 6 0.09 -0.06 -0.13 0.02 0.03 -0.04 0.08 -0.01 0.02 24 6 0.03 -0.02 -0.12 -0.03 0.01 -0.02 -0.07 -0.01 -0.01 25 6 0.01 0.15 -0.10 -0.00 -0.04 0.01 -0.02 0.01 -0.01 26 6 0.01 0.16 -0.09 0.02 -0.02 0.03 0.03 0.01 -0.00 27 6 0.01 0.03 -0.03 0.00 0.01 0.02 0.02 0.00 -0.00 28 6 -0.04 -0.01 0.17 -0.02 0.01 -0.00 -0.04 -0.01 -0.01 29 6 -0.04 0.03 0.17 0.01 -0.01 -0.01 0.01 0.01 0.01 30 6 -0.03 0.14 0.09 0.02 -0.03 0.00 0.03 0.02 0.01 31 6 -0.05 -0.03 0.22 -0.03 0.02 -0.01 -0.05 -0.01 -0.01 32 1 0.02 0.01 0.03 0.03 -0.15 -0.07 0.06 0.01 0.07 33 1 -0.03 0.01 0.02 -0.06 0.19 0.21 -0.10 0.01 0.04 34 1 -0.04 -0.00 0.01 0.03 -0.06 0.04 0.08 -0.04 -0.03 35 1 0.02 -0.01 -0.03 0.05 -0.06 0.05 0.02 -0.07 -0.06 36 1 0.13 -0.00 0.13 0.36 -0.11 -0.15 0.66 -0.01 0.21 37 1 0.14 -0.05 -0.09 0.07 0.01 -0.05 0.24 -0.01 0.06 38 1 0.01 0.17 -0.13 0.03 -0.02 0.05 0.06 0.01 -0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.05 -0.00 0.00 40 1 -0.05 0.02 0.22 0.02 -0.00 -0.04 0.03 0.01 0.02 41 1 -0.06 0.28 0.20 0.04 -0.05 -0.01 0.07 0.02 0.02 42 1 0.02 0.00 -0.00 -0.21 -0.07 0.19 0.16 -0.05 0.07 43 1 0.02 0.01 -0.00 0.08 -0.11 -0.09 0.04 -0.11 -0.04 25 26 27 A A A Frequencies -- 378.4109 386.7787 397.2346 Red. masses -- 7.1321 3.7018 2.1662 Frc consts -- 0.6017 0.3263 0.2014 IR Inten -- 23.7046 33.4872 2.4965 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.02 -0.00 -0.02 -0.01 -0.00 0.01 -0.00 2 9 0.08 -0.01 -0.15 -0.06 0.14 -0.08 0.01 -0.04 0.01 3 9 -0.10 0.02 0.16 0.01 0.08 0.01 0.01 0.01 0.02 4 8 0.00 0.03 -0.00 -0.05 0.11 -0.09 -0.05 -0.05 0.02 5 1 -0.00 0.06 -0.02 -0.17 0.15 0.59 -0.03 -0.03 -0.13 6 7 0.01 -0.01 0.04 0.00 0.01 -0.05 -0.01 0.02 -0.04 7 7 -0.03 0.02 -0.03 0.01 -0.04 0.04 0.00 -0.04 0.07 8 7 -0.04 0.03 -0.02 0.02 -0.06 0.01 0.03 -0.07 0.03 9 7 -0.01 0.00 -0.00 0.03 -0.02 -0.00 -0.03 0.01 -0.00 10 7 0.00 -0.01 -0.00 -0.02 0.01 0.00 0.01 -0.00 0.00 11 6 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.02 0.03 0.03 12 6 -0.04 0.03 0.02 0.03 -0.05 -0.04 0.03 -0.05 -0.02 13 6 0.05 -0.06 0.03 -0.02 0.10 -0.02 -0.08 0.14 -0.06 14 6 0.04 0.02 -0.01 -0.01 0.07 0.01 -0.03 -0.05 -0.01 15 6 0.12 0.01 -0.11 0.00 -0.01 0.03 -0.01 -0.01 -0.00 16 6 -0.09 0.00 0.07 0.04 -0.14 0.05 0.02 0.03 -0.04 17 6 -0.22 -0.01 0.15 0.03 -0.14 0.05 -0.02 0.03 -0.01 18 6 -0.24 -0.01 0.20 0.05 -0.16 0.09 -0.04 0.03 0.03 19 6 0.23 -0.03 -0.22 0.04 -0.10 0.01 0.05 -0.01 -0.03 20 6 0.25 -0.01 -0.22 0.04 -0.02 0.05 0.04 -0.01 -0.02 21 6 0.03 0.01 -0.00 -0.10 0.05 -0.01 0.10 -0.04 0.02 22 6 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 23 6 0.00 0.00 0.01 -0.02 -0.02 -0.00 0.03 0.01 0.00 24 6 -0.01 0.01 0.00 0.04 -0.02 0.00 -0.03 0.00 -0.01 25 6 -0.00 -0.01 0.01 0.02 0.02 -0.01 -0.02 -0.01 -0.00 26 6 -0.00 -0.01 0.01 -0.01 0.02 -0.02 0.00 -0.01 0.01 27 6 0.00 -0.00 0.01 -0.02 -0.00 -0.02 0.02 0.00 0.01 28 6 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.02 -0.00 -0.01 29 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 30 6 0.00 -0.01 -0.00 -0.02 0.02 -0.00 0.02 -0.01 0.00 31 6 -0.00 0.01 -0.01 0.03 -0.01 0.02 -0.03 0.00 -0.01 32 1 0.04 -0.04 -0.00 -0.03 0.06 0.02 -0.05 0.09 0.05 33 1 -0.06 0.05 0.05 0.05 -0.08 -0.08 0.06 -0.09 -0.08 34 1 -0.07 0.00 0.07 0.14 -0.14 0.14 0.03 0.03 -0.09 35 1 -0.42 0.02 0.40 0.00 -0.20 0.11 -0.07 0.07 0.08 36 1 0.03 0.01 0.01 -0.26 0.05 -0.00 0.26 -0.04 0.03 37 1 0.01 0.01 0.02 -0.07 -0.02 -0.02 0.09 0.01 0.02 38 1 -0.00 -0.01 0.02 -0.02 0.02 -0.03 0.01 -0.01 0.01 39 1 0.00 0.01 0.02 -0.04 -0.02 -0.03 0.05 0.01 0.02 40 1 0.00 -0.00 -0.01 -0.03 0.00 0.02 0.02 0.00 -0.00 41 1 0.01 -0.02 -0.01 -0.05 0.03 0.00 0.05 -0.01 0.01 42 1 0.17 -0.11 0.17 -0.11 0.15 -0.22 -0.39 0.28 -0.42 43 1 0.00 -0.22 -0.07 0.04 0.27 0.09 0.11 0.55 0.14 28 29 30 A A A Frequencies -- 405.6412 442.0731 447.4947 Red. masses -- 2.8699 5.9637 7.7318 Frc consts -- 0.2782 0.6867 0.9122 IR Inten -- 0.3427 54.3921 331.9344 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.06 -0.08 0.00 -0.02 0.02 2 9 0.00 -0.00 0.00 -0.06 -0.06 -0.06 -0.19 -0.21 -0.17 3 9 0.00 -0.00 0.00 0.07 0.05 0.05 0.22 0.11 0.20 4 8 -0.00 -0.00 0.00 0.05 -0.01 -0.06 0.05 0.01 0.06 5 1 -0.00 -0.00 -0.01 0.12 -0.10 -0.34 -0.02 -0.05 0.60 6 7 -0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.00 0.00 0.02 7 7 -0.00 -0.00 0.00 0.04 -0.00 -0.03 -0.01 0.01 0.01 8 7 -0.00 -0.00 0.00 0.03 0.01 -0.01 -0.01 0.01 0.00 9 7 -0.00 0.00 -0.00 0.01 -0.11 0.19 -0.02 0.03 -0.08 10 7 0.00 0.00 0.00 0.06 0.03 -0.06 -0.04 -0.00 0.03 11 6 -0.00 0.00 0.00 0.00 -0.02 -0.04 -0.00 0.00 0.01 12 6 -0.00 -0.00 0.00 0.03 0.01 -0.02 -0.01 0.01 0.01 13 6 -0.00 0.00 -0.00 -0.03 -0.04 0.03 0.01 -0.02 -0.00 14 6 0.00 -0.00 0.00 -0.06 0.00 0.06 0.01 0.01 0.00 15 6 -0.00 -0.00 -0.00 -0.06 0.02 0.06 -0.03 0.08 -0.01 16 6 0.00 0.00 -0.00 0.02 0.04 -0.06 -0.08 0.14 -0.08 17 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.07 -0.13 -0.03 -0.23 18 6 -0.00 0.00 -0.00 -0.04 -0.01 0.01 -0.02 0.00 -0.08 19 6 0.00 0.00 -0.00 0.06 -0.08 -0.02 -0.02 -0.15 0.11 20 6 0.00 -0.00 -0.00 0.03 0.02 0.07 0.10 0.09 0.17 21 6 0.01 -0.00 0.00 -0.08 -0.01 0.11 0.05 0.02 -0.03 22 6 -0.00 -0.00 -0.00 0.01 0.01 0.15 -0.01 -0.00 -0.06 23 6 0.00 0.00 -0.00 0.08 -0.16 0.01 -0.04 0.05 0.00 24 6 0.00 0.00 -0.00 -0.05 -0.15 0.10 0.03 0.03 -0.04 25 6 -0.01 -0.00 -0.00 -0.13 0.13 -0.02 0.08 -0.04 -0.00 26 6 0.20 0.02 0.04 0.01 0.11 -0.07 -0.00 -0.03 0.01 27 6 -0.19 -0.02 -0.04 0.08 0.01 -0.04 -0.05 -0.00 0.00 28 6 -0.00 0.00 -0.00 -0.04 -0.04 -0.03 0.03 0.01 0.02 29 6 0.20 0.02 0.04 0.05 0.09 0.07 -0.04 -0.04 -0.03 30 6 -0.20 -0.02 -0.04 -0.01 0.18 0.01 0.01 -0.06 -0.01 31 6 -0.01 0.00 -0.00 -0.10 -0.14 -0.04 0.07 0.05 0.03 32 1 -0.00 0.00 0.00 -0.02 -0.03 -0.05 0.00 -0.00 0.01 33 1 0.00 -0.00 -0.00 0.05 0.01 -0.01 -0.01 0.01 0.02 34 1 -0.00 0.00 -0.01 0.09 0.04 -0.10 -0.06 0.13 0.11 35 1 -0.01 0.01 0.00 -0.06 0.08 0.08 0.05 0.22 0.01 36 1 0.03 -0.00 0.00 -0.12 -0.00 0.08 0.08 0.02 0.00 37 1 -0.02 0.00 -0.00 0.16 -0.26 -0.11 -0.07 0.08 0.04 38 1 0.46 0.05 0.10 0.11 0.14 -0.17 -0.05 -0.04 0.04 39 1 -0.42 -0.04 -0.09 0.20 -0.02 -0.06 -0.11 -0.01 -0.01 40 1 0.45 0.05 0.10 0.13 0.08 0.21 -0.10 -0.04 -0.08 41 1 -0.43 -0.05 -0.09 0.06 0.23 0.06 -0.04 -0.07 -0.02 42 1 -0.01 0.01 -0.02 0.06 -0.07 0.13 0.06 -0.04 0.05 43 1 0.01 0.02 0.00 -0.09 -0.14 -0.02 -0.04 -0.08 -0.03 31 32 33 A A A Frequencies -- 459.2850 464.6442 484.6354 Red. masses -- 4.9720 1.3445 5.1137 Frc consts -- 0.6179 0.1710 0.7076 IR Inten -- 7.4421 29.7559 8.8546 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.03 -0.04 -0.02 0.01 -0.01 0.01 0.02 -0.01 2 9 0.02 0.00 0.03 0.02 -0.00 0.03 0.00 -0.02 -0.00 3 9 -0.04 -0.04 -0.03 -0.02 -0.03 -0.01 -0.03 0.02 0.02 4 8 0.01 -0.04 -0.02 0.04 -0.04 0.02 -0.08 0.01 -0.02 5 1 -0.05 -0.05 0.37 -0.11 -0.09 0.96 -0.09 0.15 -0.12 6 7 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 7 7 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.01 8 7 0.01 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.01 -0.00 9 7 -0.09 -0.05 0.06 0.01 -0.01 0.00 -0.03 -0.05 0.07 10 7 -0.10 0.00 -0.05 0.02 0.01 0.01 -0.00 -0.00 -0.05 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 12 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 13 6 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.06 0.05 0.00 14 6 0.01 -0.04 0.06 0.00 -0.03 0.01 0.06 -0.02 -0.01 15 6 -0.04 -0.01 0.05 0.01 -0.00 -0.02 0.24 -0.06 -0.20 16 6 0.05 0.03 -0.05 -0.00 0.02 -0.01 -0.16 0.01 0.11 17 6 0.01 0.05 -0.01 0.02 0.04 -0.01 0.02 0.02 -0.04 18 6 -0.07 0.05 0.00 -0.03 0.04 -0.02 0.09 0.02 -0.09 19 6 0.05 0.00 -0.08 -0.02 0.02 -0.01 -0.21 -0.02 0.23 20 6 -0.03 -0.01 -0.02 0.00 -0.00 -0.04 0.17 -0.06 -0.13 21 6 0.07 -0.03 0.08 -0.00 0.00 -0.01 -0.00 0.00 0.01 22 6 -0.10 0.00 0.04 0.02 0.01 0.01 -0.01 0.01 0.03 23 6 -0.11 -0.07 -0.04 0.03 -0.02 0.00 -0.01 -0.07 0.01 24 6 0.05 -0.07 0.06 -0.00 -0.02 -0.00 -0.01 -0.06 0.05 25 6 0.25 0.09 0.06 -0.04 -0.00 -0.02 0.02 0.05 0.03 26 6 0.02 0.05 -0.03 -0.00 0.01 -0.01 0.01 0.03 0.00 27 6 -0.15 -0.01 -0.06 0.03 0.01 -0.00 -0.02 -0.00 -0.01 28 6 0.09 -0.00 0.01 -0.02 -0.00 0.00 0.01 -0.01 -0.01 29 6 -0.16 0.02 -0.01 0.03 0.00 0.01 -0.03 0.04 0.02 30 6 0.00 0.08 0.01 -0.00 0.01 -0.01 -0.00 0.06 0.01 31 6 0.26 -0.04 0.05 -0.05 -0.01 0.00 0.04 -0.05 -0.01 32 1 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.02 0.02 0.02 33 1 0.01 0.01 0.01 0.00 0.01 0.01 -0.04 -0.01 -0.02 34 1 0.08 0.03 -0.09 -0.04 0.02 0.10 -0.53 0.03 0.31 35 1 -0.13 0.06 0.07 -0.06 0.05 0.02 0.18 0.04 -0.16 36 1 0.17 -0.03 0.07 -0.04 0.01 -0.04 -0.01 0.01 -0.01 37 1 -0.18 -0.12 -0.13 0.06 -0.03 -0.00 -0.01 -0.11 -0.05 38 1 -0.11 0.05 -0.11 0.02 0.01 -0.01 -0.00 0.04 -0.04 39 1 -0.37 -0.06 -0.12 0.08 0.00 -0.00 -0.05 -0.00 -0.01 40 1 -0.39 -0.01 -0.01 0.07 0.01 0.02 -0.07 0.02 0.06 41 1 -0.16 0.08 -0.01 0.02 0.02 0.01 -0.02 0.06 0.01 42 1 -0.06 0.01 -0.02 -0.05 0.00 -0.01 -0.07 0.11 -0.15 43 1 0.05 0.04 0.00 0.01 0.02 0.00 0.18 0.21 0.04 34 35 36 A A A Frequencies -- 535.6935 541.4212 555.4601 Red. masses -- 6.3077 7.4755 5.5924 Frc consts -- 1.0665 1.2911 1.0166 IR Inten -- 916.4586 111.6113 3.3003 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 -0.05 -0.02 0.13 0.11 -0.06 -0.05 -0.01 2 9 -0.05 0.04 -0.05 -0.03 0.03 -0.02 0.02 -0.00 0.05 3 9 0.09 -0.05 0.10 0.05 -0.03 0.06 -0.03 0.05 -0.01 4 8 0.06 -0.09 0.06 0.02 -0.05 0.02 0.08 0.05 -0.03 5 1 0.08 -0.28 0.12 0.09 -0.17 -0.22 0.14 -0.18 -0.08 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 7 7 0.03 0.01 0.00 0.02 0.00 -0.00 0.05 0.00 0.00 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.00 0.00 0.01 0.00 -0.05 0.05 -0.12 0.02 -0.03 10 7 0.03 -0.06 -0.14 -0.07 0.11 0.23 -0.08 -0.01 -0.01 11 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 12 6 0.02 0.01 0.01 0.02 0.00 0.00 0.05 0.00 0.00 13 6 -0.11 -0.03 -0.03 -0.07 -0.02 -0.01 -0.18 -0.04 -0.03 14 6 -0.09 -0.03 -0.07 -0.06 -0.02 -0.02 -0.15 0.07 -0.04 15 6 0.00 0.16 -0.09 0.01 0.10 -0.05 -0.08 -0.04 -0.01 16 6 0.05 -0.07 0.08 0.02 -0.04 0.06 -0.05 -0.05 -0.01 17 6 0.04 -0.14 0.04 0.06 -0.09 0.00 0.12 0.00 -0.08 18 6 0.03 -0.15 0.02 0.01 -0.09 0.01 0.02 0.01 0.08 19 6 -0.13 0.28 -0.05 -0.10 0.16 -0.03 0.02 -0.02 0.07 20 6 -0.02 0.22 -0.12 0.02 0.13 -0.10 0.11 -0.05 -0.06 21 6 0.05 -0.06 -0.02 0.03 -0.04 0.01 0.03 0.09 0.03 22 6 -0.02 -0.02 -0.02 -0.04 0.01 0.03 0.30 0.04 0.07 23 6 0.01 0.03 -0.05 -0.02 -0.13 0.05 0.09 0.01 0.02 24 6 -0.03 0.04 0.04 -0.00 -0.11 -0.05 -0.13 0.02 -0.04 25 6 -0.02 0.04 0.12 0.05 -0.05 -0.19 -0.02 -0.01 -0.01 26 6 -0.01 -0.01 0.11 0.05 0.03 -0.20 0.09 0.00 0.02 27 6 -0.03 -0.02 0.10 0.02 0.05 -0.19 -0.07 -0.01 -0.02 28 6 0.01 -0.01 -0.04 -0.02 0.03 0.06 -0.10 -0.01 -0.02 29 6 -0.03 0.07 0.06 0.02 -0.10 -0.12 -0.07 -0.02 -0.02 30 6 -0.02 0.07 0.09 0.05 -0.09 -0.15 0.08 -0.00 0.02 31 6 0.04 -0.02 -0.13 -0.03 -0.00 0.24 0.21 0.05 0.04 32 1 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 -0.02 33 1 0.05 0.01 0.02 0.04 0.01 0.01 0.10 0.01 0.02 34 1 0.14 -0.08 0.28 0.02 -0.04 0.20 -0.26 -0.04 0.11 35 1 0.00 -0.37 -0.12 -0.05 -0.24 -0.03 -0.13 0.03 0.24 36 1 0.25 -0.07 0.01 0.20 -0.04 0.04 -0.08 0.10 0.01 37 1 0.08 0.02 -0.04 0.03 -0.17 0.00 0.19 0.03 0.07 38 1 -0.01 -0.01 0.08 0.05 0.02 -0.14 0.23 0.02 0.05 39 1 -0.06 0.05 0.16 0.05 -0.08 -0.29 -0.01 -0.01 -0.00 40 1 -0.05 0.05 0.15 0.05 -0.07 -0.26 0.02 -0.01 -0.00 41 1 -0.02 0.04 0.06 0.04 -0.04 -0.11 0.21 0.02 0.05 42 1 -0.14 -0.04 0.02 -0.08 -0.02 0.01 -0.01 -0.11 0.14 43 1 -0.15 -0.05 -0.02 -0.09 -0.03 -0.01 -0.36 -0.22 -0.03 37 38 39 A A A Frequencies -- 560.6614 575.6264 580.8315 Red. masses -- 4.0259 6.9277 3.8391 Frc consts -- 0.7456 1.3524 0.7631 IR Inten -- 101.3856 34.6945 86.5363 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.04 0.00 0.01 0.05 -0.01 0.03 -0.00 -0.01 2 9 0.01 -0.01 -0.05 -0.01 0.02 -0.00 -0.01 0.02 0.00 3 9 0.04 -0.01 -0.00 0.00 -0.03 0.01 -0.00 -0.02 0.01 4 8 -0.04 -0.04 0.03 -0.02 -0.01 -0.00 -0.02 -0.00 0.00 5 1 -0.09 0.10 0.11 -0.02 0.04 -0.04 -0.03 0.05 -0.01 6 7 0.01 0.01 0.02 0.01 -0.00 -0.01 0.01 0.00 -0.00 7 7 -0.04 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.08 -0.03 -0.01 0.03 -0.03 0.01 0.13 0.02 0.01 10 7 -0.05 0.00 -0.01 -0.03 -0.14 0.06 -0.08 0.01 -0.03 11 6 0.01 0.01 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 12 6 -0.03 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 13 6 0.10 0.02 0.00 0.04 0.01 0.02 0.05 0.01 0.02 14 6 0.08 -0.04 -0.03 0.03 -0.02 0.05 0.04 -0.01 0.04 15 6 0.08 0.01 -0.05 0.01 0.03 0.04 -0.00 0.02 0.05 16 6 0.05 0.00 -0.02 0.01 0.03 0.03 -0.00 0.03 0.03 17 6 -0.20 -0.00 0.16 0.04 -0.00 -0.03 0.06 0.00 -0.06 18 6 0.03 -0.01 -0.05 -0.04 -0.01 -0.03 -0.04 -0.00 -0.02 19 6 0.01 0.05 -0.04 -0.03 -0.02 -0.03 -0.02 -0.03 -0.03 20 6 -0.12 0.04 0.09 0.01 0.02 -0.02 0.01 0.01 -0.01 21 6 -0.05 -0.04 -0.06 -0.03 -0.05 0.02 -0.03 -0.03 0.00 22 6 0.22 -0.01 0.05 -0.04 -0.05 0.01 -0.19 -0.02 -0.05 23 6 0.06 -0.04 0.02 0.00 -0.02 0.01 -0.01 0.04 -0.01 24 6 -0.07 -0.03 -0.01 0.00 -0.02 0.00 0.03 0.02 -0.00 25 6 -0.03 -0.00 -0.01 -0.05 0.11 -0.07 -0.17 -0.05 -0.02 26 6 0.05 0.01 0.01 0.01 0.11 -0.03 0.04 -0.02 0.02 27 6 -0.04 0.00 -0.01 -0.01 -0.20 0.10 -0.01 0.04 -0.02 28 6 -0.08 -0.01 -0.02 -0.06 -0.16 0.05 -0.22 0.01 -0.06 29 6 -0.04 0.00 -0.01 0.01 -0.24 0.03 -0.02 0.05 -0.01 30 6 0.05 0.01 0.01 0.02 0.09 -0.06 0.05 -0.02 0.03 31 6 0.14 -0.01 0.04 0.06 0.51 -0.15 0.24 -0.07 0.08 32 1 0.03 0.01 0.02 0.01 0.00 -0.00 0.01 0.00 0.00 33 1 -0.07 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 34 1 0.35 -0.01 -0.21 -0.03 0.03 0.07 -0.06 0.04 0.08 35 1 0.33 -0.03 -0.36 -0.11 -0.03 0.03 -0.15 -0.01 0.09 36 1 -0.37 -0.02 -0.16 -0.06 -0.06 0.04 0.11 -0.04 0.04 37 1 0.07 -0.06 -0.01 0.00 -0.05 -0.03 -0.02 0.05 0.01 38 1 0.17 0.02 0.04 0.16 0.15 -0.20 0.42 0.01 0.14 39 1 0.03 0.01 0.01 0.14 -0.33 0.00 0.35 0.11 0.09 40 1 0.05 0.01 0.01 0.08 -0.26 0.22 0.34 0.09 0.03 41 1 0.17 0.02 0.03 0.09 0.25 0.09 0.43 -0.01 0.08 42 1 -0.01 0.06 -0.09 0.00 0.03 -0.02 0.02 0.03 -0.02 43 1 0.20 0.12 0.02 0.09 0.05 0.02 0.10 0.05 0.02 40 41 42 A A A Frequencies -- 588.5201 607.2175 631.1370 Red. masses -- 4.4809 7.7085 7.4958 Frc consts -- 0.9144 1.6746 1.7592 IR Inten -- 351.9961 117.1172 1345.1483 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 -0.04 -0.02 0.19 0.08 0.00 -0.10 -0.03 2 9 -0.03 0.06 0.01 -0.02 -0.05 0.02 -0.12 -0.16 -0.10 3 9 0.02 -0.07 0.05 -0.03 0.03 -0.03 -0.06 0.03 -0.07 4 8 -0.06 -0.04 -0.00 -0.03 0.05 0.08 -0.05 -0.06 -0.04 5 1 -0.05 0.10 -0.21 -0.03 0.12 0.03 -0.11 0.11 0.06 6 7 0.02 0.00 -0.00 0.01 0.02 0.06 0.07 0.00 -0.00 7 7 -0.02 -0.00 -0.01 -0.06 0.01 0.03 -0.09 -0.01 -0.04 8 7 0.00 -0.00 0.00 0.04 -0.00 -0.01 0.09 0.01 0.03 9 7 -0.08 0.03 -0.06 0.03 -0.22 -0.13 -0.04 0.11 0.11 10 7 0.02 0.02 -0.00 0.02 -0.02 -0.08 -0.01 0.01 0.05 11 6 0.01 0.00 -0.00 0.00 0.02 0.06 0.03 -0.00 -0.01 12 6 -0.02 -0.00 -0.01 -0.06 -0.01 0.03 -0.10 -0.01 -0.04 13 6 0.11 0.03 0.04 0.10 -0.00 -0.10 0.18 0.04 0.09 14 6 0.07 -0.04 0.09 0.08 0.04 -0.18 0.08 -0.05 0.06 15 6 -0.01 0.07 0.14 -0.13 -0.02 -0.00 -0.07 -0.04 0.03 16 6 0.02 0.10 0.10 -0.09 -0.07 -0.02 -0.07 -0.10 -0.04 17 6 0.17 -0.02 -0.14 0.15 -0.02 -0.14 0.07 -0.04 -0.12 18 6 -0.13 -0.04 -0.06 0.04 0.02 0.15 0.12 0.06 0.22 19 6 -0.08 -0.08 -0.10 0.13 0.08 0.00 0.14 0.37 0.06 20 6 0.02 0.05 -0.06 -0.04 0.01 0.06 -0.03 0.03 -0.03 21 6 -0.07 -0.10 0.01 0.05 -0.04 -0.22 -0.05 -0.02 0.07 22 6 0.20 -0.09 0.08 0.06 -0.12 -0.17 0.01 0.08 0.12 23 6 0.04 0.06 0.00 -0.02 -0.12 0.10 0.02 0.03 -0.07 24 6 -0.01 0.04 -0.02 0.00 -0.11 0.00 0.01 0.05 0.02 25 6 0.04 -0.02 0.02 -0.01 0.02 0.03 0.00 -0.01 -0.01 26 6 -0.00 -0.03 0.01 -0.02 0.05 0.09 0.02 -0.03 -0.06 27 6 -0.00 0.03 -0.01 -0.02 0.00 0.10 0.02 -0.01 -0.07 28 6 0.05 0.03 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 29 6 -0.00 0.03 -0.00 -0.01 0.02 0.03 0.00 -0.00 -0.01 30 6 -0.01 -0.03 0.02 -0.01 0.04 0.02 0.00 -0.01 -0.01 31 6 -0.05 -0.06 0.01 0.02 -0.07 -0.05 -0.01 0.05 0.02 32 1 0.02 0.00 -0.00 0.02 0.02 0.06 0.04 0.00 -0.01 33 1 -0.05 -0.01 -0.03 -0.15 -0.00 0.03 -0.30 -0.03 -0.11 34 1 -0.14 0.10 0.25 -0.24 -0.07 0.08 -0.19 -0.10 0.06 35 1 -0.41 -0.10 0.16 -0.22 0.05 0.42 0.01 0.07 0.32 36 1 -0.44 -0.09 -0.06 -0.00 -0.05 -0.13 -0.14 0.00 -0.05 37 1 -0.04 0.08 0.00 -0.01 -0.23 -0.05 -0.03 0.07 -0.03 38 1 -0.11 -0.05 0.02 -0.02 0.05 0.08 0.02 -0.03 -0.07 39 1 -0.11 0.04 -0.01 -0.03 0.03 0.12 0.03 -0.03 -0.08 40 1 -0.09 0.03 -0.06 -0.02 0.01 0.09 0.01 0.00 -0.03 41 1 -0.09 -0.07 -0.03 -0.01 0.04 0.02 0.01 -0.01 -0.01 42 1 0.01 0.07 -0.05 0.17 -0.03 -0.05 0.06 0.09 -0.02 43 1 0.22 0.13 0.04 -0.00 -0.07 -0.08 0.31 0.16 0.10 43 44 45 A A A Frequencies -- 647.6723 657.5126 661.0403 Red. masses -- 6.2278 4.0059 6.5475 Frc consts -- 1.5392 1.0204 1.6857 IR Inten -- 157.6153 96.7564 20.0974 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.13 0.04 0.00 0.02 0.00 -0.01 -0.03 0.03 2 9 0.03 0.06 0.04 0.03 0.03 0.03 0.00 0.01 0.01 3 9 0.05 -0.01 0.06 0.02 0.01 0.02 0.02 -0.00 0.02 4 8 -0.02 -0.10 -0.02 0.02 0.01 0.01 -0.02 -0.03 -0.00 5 1 -0.00 -0.05 -0.19 0.03 -0.09 0.06 -0.02 0.03 -0.08 6 7 0.04 0.01 0.05 0.14 -0.00 -0.00 -0.07 0.01 0.02 7 7 -0.08 0.01 -0.00 -0.14 -0.02 -0.07 0.04 0.02 0.04 8 7 0.10 0.01 0.01 0.24 0.02 0.09 -0.09 -0.01 -0.05 9 7 -0.05 0.03 0.08 0.08 -0.02 0.00 -0.03 -0.04 0.04 10 7 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.01 11 6 0.00 0.01 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.04 12 6 -0.09 -0.00 0.01 -0.18 -0.01 -0.08 0.06 0.00 0.05 13 6 0.03 -0.02 -0.06 -0.04 0.02 0.08 0.04 -0.02 -0.09 14 6 0.06 -0.06 -0.09 -0.07 0.02 -0.02 0.06 -0.03 -0.05 15 6 0.00 0.01 0.01 -0.01 0.00 -0.02 0.01 -0.00 -0.00 16 6 -0.01 0.03 0.05 0.01 0.00 -0.01 -0.02 0.01 0.02 17 6 0.07 -0.01 -0.04 -0.01 0.01 0.03 0.04 -0.00 -0.03 18 6 -0.09 -0.04 -0.04 -0.02 -0.01 -0.04 -0.03 -0.01 -0.00 19 6 -0.01 -0.07 -0.10 -0.02 -0.07 -0.01 0.01 -0.01 -0.04 20 6 -0.07 0.04 0.04 0.01 -0.01 0.00 -0.05 0.01 0.03 21 6 0.04 0.26 -0.15 -0.00 -0.01 0.00 0.01 0.10 -0.08 22 6 0.01 0.32 -0.04 -0.03 -0.03 -0.02 0.01 0.12 -0.02 23 6 -0.01 -0.10 0.01 0.01 -0.01 0.01 -0.00 -0.10 0.01 24 6 0.06 -0.08 0.03 -0.13 -0.01 -0.03 0.04 -0.06 0.02 25 6 -0.01 0.04 -0.02 0.01 -0.02 0.01 0.00 -0.06 0.02 26 6 -0.03 0.11 0.05 0.05 -0.07 -0.04 0.05 -0.22 -0.18 27 6 -0.01 -0.02 0.09 -0.01 0.01 -0.08 0.06 0.03 -0.26 28 6 -0.01 -0.04 0.01 0.03 0.02 0.00 -0.01 0.06 -0.02 29 6 0.03 -0.07 -0.05 -0.04 0.05 0.05 -0.06 0.19 0.19 30 6 0.01 0.06 -0.11 0.01 -0.02 0.09 -0.07 -0.06 0.28 31 6 0.00 -0.07 0.02 -0.01 0.06 -0.03 -0.01 0.23 -0.09 32 1 -0.00 -0.00 0.02 -0.06 -0.01 -0.05 0.03 0.01 0.04 33 1 -0.30 0.00 -0.02 -0.66 -0.06 -0.23 0.25 0.03 0.13 34 1 -0.07 0.03 0.07 0.02 0.00 -0.01 -0.06 0.01 0.04 35 1 -0.22 -0.09 0.04 0.00 -0.02 -0.06 -0.10 -0.03 0.05 36 1 0.09 0.29 -0.43 0.17 -0.02 0.08 -0.02 0.11 -0.20 37 1 -0.14 -0.08 0.01 0.26 -0.02 0.05 -0.09 -0.14 -0.07 38 1 0.01 0.13 0.01 -0.03 -0.08 -0.03 0.06 -0.22 -0.12 39 1 0.04 -0.05 0.07 -0.12 0.01 -0.09 0.08 0.06 -0.23 40 1 0.05 -0.07 0.01 -0.14 0.05 0.01 -0.02 0.20 0.16 41 1 0.03 0.10 -0.07 -0.06 -0.04 0.07 -0.04 -0.08 0.27 42 1 -0.07 0.01 -0.09 -0.04 0.01 0.15 0.01 -0.01 -0.13 43 1 0.07 0.07 -0.01 -0.15 -0.00 0.14 0.09 0.01 -0.10 46 47 48 A A A Frequencies -- 670.9363 688.4090 716.0239 Red. masses -- 3.7314 3.5533 4.8080 Frc consts -- 0.9896 0.9921 1.4524 IR Inten -- 1.1169 31.0074 56.3531 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.03 2 9 0.01 0.00 0.01 0.01 0.01 0.01 -0.04 -0.03 -0.05 3 9 -0.00 0.00 0.00 0.01 0.01 0.01 -0.07 -0.04 -0.01 4 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.01 5 1 0.03 -0.04 -0.03 0.01 -0.02 0.01 -0.02 0.00 -0.01 6 7 0.06 0.00 0.01 -0.23 -0.02 -0.08 -0.00 0.01 0.02 7 7 -0.03 -0.00 -0.01 -0.23 -0.02 -0.07 -0.01 0.01 0.01 8 7 0.09 0.01 0.03 0.09 0.01 0.03 0.02 -0.00 -0.01 9 7 -0.19 -0.02 -0.06 -0.01 -0.00 -0.00 0.04 -0.03 -0.03 10 7 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 11 6 -0.02 -0.00 -0.01 0.25 0.01 0.06 -0.00 0.01 0.02 12 6 -0.06 -0.00 -0.02 0.09 0.00 0.01 -0.01 -0.01 0.01 13 6 -0.07 -0.01 0.00 -0.01 0.01 0.02 0.04 -0.01 -0.06 14 6 -0.03 0.02 -0.01 -0.02 0.00 -0.01 0.03 -0.02 0.02 15 6 -0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.19 0.04 0.27 16 6 0.01 -0.01 -0.02 -0.00 -0.01 -0.01 0.08 0.06 0.01 17 6 -0.03 0.00 0.03 -0.00 0.00 0.00 -0.08 -0.00 0.07 18 6 0.02 -0.00 -0.01 -0.00 -0.00 -0.01 0.10 0.01 -0.06 19 6 -0.02 -0.00 0.03 -0.01 -0.01 0.00 -0.11 0.03 0.13 20 6 0.04 -0.00 -0.04 0.01 -0.00 -0.01 0.26 -0.03 -0.22 21 6 0.06 -0.02 0.05 0.01 -0.00 0.00 -0.01 0.08 -0.05 22 6 0.06 -0.05 0.02 0.00 -0.00 0.00 -0.00 0.05 -0.06 23 6 -0.05 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.04 0.01 24 6 0.33 0.01 0.08 0.02 0.00 0.00 -0.03 -0.03 -0.03 25 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 26 6 -0.09 -0.03 -0.03 -0.01 -0.00 -0.00 0.01 0.02 0.01 27 6 0.07 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 28 6 -0.09 -0.01 -0.02 -0.01 -0.00 -0.00 0.02 0.01 0.01 29 6 0.05 0.02 0.03 0.00 0.00 0.00 -0.02 0.00 0.02 30 6 -0.08 -0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.03 31 6 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 32 1 -0.08 -0.01 -0.03 0.80 0.06 0.21 0.01 0.00 0.02 33 1 -0.25 -0.02 -0.08 0.29 0.01 0.05 -0.04 0.00 0.02 34 1 0.06 -0.01 -0.06 0.00 -0.01 -0.01 0.67 0.04 -0.36 35 1 0.06 -0.00 -0.05 0.00 -0.01 -0.01 0.09 0.04 -0.03 36 1 -0.09 -0.02 0.06 0.02 -0.00 0.01 -0.11 0.10 -0.15 37 1 -0.60 -0.00 -0.16 -0.03 0.00 -0.01 0.03 -0.05 -0.00 38 1 0.09 -0.01 0.01 0.00 0.00 0.00 -0.00 0.01 0.03 39 1 0.34 0.04 0.05 0.02 0.00 0.00 -0.05 0.01 0.00 40 1 0.32 0.05 0.08 0.02 0.00 0.00 -0.05 -0.00 0.02 41 1 0.10 0.01 0.04 0.00 0.00 0.00 -0.00 0.01 0.04 42 1 -0.05 -0.02 0.06 -0.01 0.01 0.07 0.05 -0.01 -0.06 43 1 -0.13 -0.04 0.03 -0.04 -0.01 0.03 0.05 0.00 -0.05 49 50 51 A A A Frequencies -- 731.4811 746.7718 749.3688 Red. masses -- 6.8461 5.5352 3.9744 Frc consts -- 2.1583 1.8187 1.3150 IR Inten -- 99.0762 118.5121 32.1360 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.04 -0.01 0.02 0.05 0.01 -0.01 -0.02 2 9 -0.10 -0.06 -0.12 0.02 0.01 0.03 -0.01 -0.00 -0.01 3 9 -0.16 -0.15 -0.15 0.08 0.07 0.08 -0.04 -0.03 -0.03 4 8 0.01 -0.05 -0.03 -0.02 -0.06 -0.06 0.01 0.02 0.03 5 1 0.05 -0.14 -0.14 -0.04 -0.01 -0.03 0.01 0.00 0.02 6 7 0.01 -0.02 -0.06 0.02 -0.03 -0.09 -0.01 0.01 0.04 7 7 0.01 -0.02 -0.05 0.05 -0.03 -0.05 -0.02 0.02 0.02 8 7 -0.01 0.01 0.05 -0.12 0.01 0.05 0.05 -0.01 -0.03 9 7 0.01 -0.07 -0.09 0.03 -0.07 -0.09 0.03 0.03 0.06 10 7 0.01 -0.01 -0.04 -0.00 -0.02 -0.05 -0.03 0.01 0.02 11 6 0.02 -0.02 -0.06 0.01 -0.03 -0.08 -0.01 0.02 0.04 12 6 0.02 0.02 -0.04 0.03 0.03 -0.06 -0.01 -0.01 0.03 13 6 -0.16 0.00 0.16 0.05 0.07 0.29 0.00 -0.03 -0.13 14 6 -0.03 -0.03 0.07 -0.01 -0.04 0.13 0.00 0.02 -0.06 15 6 0.25 0.12 0.02 -0.07 -0.09 0.01 0.02 0.04 0.01 16 6 0.10 0.23 0.15 -0.04 -0.12 -0.05 0.02 0.06 0.02 17 6 0.01 -0.03 -0.01 0.00 0.02 0.00 -0.00 -0.01 -0.00 18 6 0.06 -0.01 0.11 -0.04 0.03 -0.05 0.02 -0.01 0.02 19 6 0.10 -0.02 0.03 -0.04 0.08 -0.03 0.01 -0.04 0.02 20 6 -0.02 0.04 0.14 -0.03 -0.02 -0.07 0.02 0.01 0.02 21 6 0.01 0.15 -0.01 -0.00 0.14 0.01 -0.02 -0.06 -0.02 22 6 0.04 0.03 -0.09 0.05 0.01 -0.08 -0.00 0.00 0.04 23 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.03 0.01 -0.00 24 6 0.02 -0.03 -0.05 -0.04 -0.02 -0.08 -0.12 0.01 0.00 25 6 0.02 -0.01 -0.02 0.16 0.00 -0.00 0.24 0.03 0.07 26 6 -0.02 0.03 0.02 -0.08 0.04 0.01 -0.10 -0.03 -0.03 27 6 -0.00 0.03 0.02 0.07 0.05 0.04 0.13 -0.01 0.01 28 6 -0.02 0.01 0.01 -0.16 -0.01 -0.01 -0.24 -0.03 -0.06 29 6 -0.00 -0.00 0.04 0.07 -0.00 0.06 0.13 0.02 0.01 30 6 -0.02 -0.02 0.04 -0.08 -0.04 0.03 -0.11 0.00 -0.05 31 6 0.01 -0.01 -0.03 0.05 -0.01 -0.02 0.06 0.01 0.03 32 1 0.02 -0.01 -0.05 -0.02 -0.00 -0.08 0.01 0.00 0.04 33 1 0.02 -0.01 -0.09 0.18 -0.01 -0.10 -0.07 0.01 0.05 34 1 0.10 0.23 0.41 -0.10 -0.12 -0.18 0.07 0.06 0.06 35 1 0.09 0.10 0.16 -0.06 -0.05 -0.09 0.02 0.02 0.04 36 1 0.14 0.14 0.01 0.18 0.14 -0.01 -0.05 -0.06 -0.01 37 1 -0.01 -0.05 0.01 0.22 -0.05 0.04 0.39 0.01 0.11 38 1 -0.03 0.02 0.06 -0.28 0.00 0.03 -0.42 -0.06 -0.13 39 1 0.01 0.03 0.03 0.16 0.05 0.06 0.25 0.01 0.04 40 1 0.02 0.00 0.04 0.18 0.01 0.07 0.25 0.03 0.04 41 1 -0.03 0.01 0.06 -0.27 -0.01 0.03 -0.40 -0.05 -0.13 42 1 -0.29 0.04 0.13 -0.06 0.11 0.21 0.06 -0.05 -0.11 43 1 -0.09 0.11 0.19 0.15 0.13 0.27 -0.04 -0.06 -0.13 52 53 54 A A A Frequencies -- 786.8504 807.3438 831.8882 Red. masses -- 6.9625 4.2195 1.5025 Frc consts -- 2.5398 1.6204 0.6126 IR Inten -- 14.0555 256.8785 90.1641 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.02 -0.00 0.03 0.01 0.01 0.00 -0.00 2 9 0.01 0.00 0.01 -0.03 -0.02 -0.04 0.00 0.00 -0.00 3 9 -0.00 0.00 -0.01 0.04 0.03 0.03 -0.00 -0.00 -0.00 4 8 0.00 0.04 0.02 0.01 -0.06 -0.07 -0.00 -0.02 -0.01 5 1 0.01 0.02 0.01 0.01 -0.05 -0.10 0.00 -0.04 -0.01 6 7 -0.01 0.01 0.02 -0.02 0.02 0.07 -0.00 0.00 0.01 7 7 -0.01 0.01 0.01 -0.03 0.04 0.01 -0.00 0.00 0.00 8 7 0.03 -0.00 -0.02 0.10 -0.01 -0.04 0.01 -0.00 -0.01 9 7 -0.01 0.15 0.04 0.05 -0.10 -0.07 -0.02 -0.01 -0.01 10 7 0.04 -0.06 -0.18 0.00 -0.00 -0.01 0.01 0.00 -0.00 11 6 -0.01 0.01 0.02 -0.01 0.02 0.05 -0.00 0.00 0.01 12 6 -0.00 -0.01 0.01 -0.00 -0.01 0.05 -0.00 -0.00 0.00 13 6 0.01 -0.01 -0.08 -0.05 -0.12 -0.20 0.03 -0.00 -0.02 14 6 -0.01 0.01 -0.01 0.02 -0.01 0.14 -0.02 0.00 0.01 15 6 0.00 0.01 -0.03 0.08 -0.08 0.04 -0.00 0.00 0.00 16 6 0.00 -0.00 -0.02 0.06 -0.05 -0.01 0.01 0.00 -0.01 17 6 -0.00 -0.00 0.00 0.00 0.02 0.03 -0.00 -0.00 0.00 18 6 -0.00 -0.01 0.01 -0.05 0.04 -0.02 0.00 -0.00 0.00 19 6 0.01 -0.01 0.00 -0.01 0.09 -0.03 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.01 -0.06 -0.03 -0.02 0.00 0.00 0.00 21 6 -0.01 -0.13 0.04 -0.01 0.21 0.18 -0.03 0.02 0.01 22 6 -0.02 0.03 0.10 -0.03 -0.10 -0.05 0.04 -0.01 0.01 23 6 0.01 -0.09 -0.05 0.03 0.06 0.02 -0.16 0.01 -0.03 24 6 0.03 -0.04 -0.13 -0.03 0.03 -0.02 0.07 0.00 0.02 25 6 0.05 -0.07 -0.19 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 26 6 -0.03 0.31 -0.00 0.00 0.01 0.01 -0.02 0.00 -0.01 27 6 -0.02 0.25 -0.02 0.00 0.02 0.01 -0.03 0.00 -0.01 28 6 -0.04 0.04 0.12 -0.01 0.00 0.00 0.05 0.01 0.01 29 6 -0.01 -0.21 0.14 0.01 -0.02 0.01 -0.03 -0.01 -0.01 30 6 -0.02 -0.22 0.19 0.00 -0.02 0.01 -0.03 -0.01 -0.00 31 6 0.04 -0.05 -0.13 0.01 -0.01 -0.00 -0.02 -0.00 -0.01 32 1 0.00 0.00 0.02 0.01 -0.02 0.03 0.00 -0.00 0.00 33 1 -0.05 -0.00 0.03 -0.21 0.02 0.07 -0.01 0.00 0.01 34 1 -0.10 -0.00 0.06 -0.37 -0.04 0.19 -0.05 0.00 0.04 35 1 0.04 -0.00 -0.02 0.04 -0.01 -0.15 0.01 -0.00 -0.01 36 1 -0.07 -0.12 0.04 -0.41 0.21 0.25 0.08 0.02 0.05 37 1 -0.02 -0.02 0.05 -0.10 0.06 -0.02 0.86 0.02 0.24 38 1 -0.10 0.27 0.27 -0.05 -0.00 0.03 0.20 0.03 0.04 39 1 0.01 0.11 -0.15 -0.03 0.01 0.00 0.13 0.01 0.02 40 1 0.02 -0.19 -0.03 -0.02 -0.02 -0.02 0.17 0.02 0.03 41 1 -0.11 0.03 0.41 -0.04 -0.02 0.01 0.23 0.02 0.05 42 1 0.06 -0.03 -0.06 -0.15 -0.08 -0.28 0.03 -0.00 -0.04 43 1 -0.02 -0.05 -0.09 0.10 0.03 -0.18 0.03 0.00 -0.02 55 56 57 A A A Frequencies -- 843.1862 848.2565 850.1041 Red. masses -- 1.6716 1.3535 3.9809 Frc consts -- 0.7002 0.5738 1.6950 IR Inten -- 65.5556 113.5512 1349.4111 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.05 2 9 -0.01 -0.00 0.01 0.01 0.00 0.01 -0.06 -0.03 -0.06 3 9 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.04 0.03 0.03 4 8 0.01 0.00 -0.00 -0.00 -0.03 -0.00 0.03 0.16 0.02 5 1 -0.01 0.06 0.02 -0.00 -0.04 0.00 0.01 0.26 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 7 7 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 8 7 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 9 7 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.06 0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 12 6 0.01 0.01 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 13 6 -0.06 -0.03 -0.01 0.03 0.01 -0.00 -0.17 -0.05 0.02 14 6 0.04 -0.01 0.00 -0.02 0.01 0.00 0.10 -0.05 -0.03 15 6 0.06 -0.02 -0.05 -0.01 0.02 -0.02 0.09 -0.11 0.14 16 6 -0.14 -0.02 0.11 -0.01 0.00 -0.01 0.07 -0.03 0.06 17 6 0.06 0.00 -0.05 -0.01 -0.01 -0.00 0.06 0.04 0.02 18 6 0.00 0.03 -0.02 0.02 -0.01 0.01 -0.09 0.07 -0.03 19 6 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.07 -0.02 20 6 -0.02 -0.00 0.01 0.01 0.02 0.01 -0.05 -0.10 -0.05 21 6 0.00 0.02 0.03 -0.01 0.02 0.01 0.03 -0.13 -0.06 22 6 -0.00 -0.02 0.01 0.00 -0.01 0.00 -0.00 0.05 -0.01 23 6 -0.01 0.02 0.02 0.01 0.01 0.03 -0.00 -0.09 -0.13 24 6 -0.00 0.01 0.01 -0.02 0.00 0.00 0.01 -0.00 -0.05 25 6 0.00 0.00 -0.00 0.03 0.00 0.01 0.01 -0.00 -0.00 26 6 -0.00 0.01 -0.00 -0.09 -0.00 -0.02 -0.04 -0.04 0.00 27 6 -0.00 0.01 -0.01 -0.08 -0.00 -0.02 -0.05 -0.04 0.03 28 6 0.00 0.00 0.01 0.02 0.00 0.01 0.02 -0.00 -0.01 29 6 -0.00 -0.02 0.00 0.06 -0.00 0.01 0.02 0.05 0.01 30 6 -0.00 -0.02 0.01 0.05 -0.00 0.01 0.02 0.05 -0.01 31 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 32 1 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 33 1 -0.07 0.01 -0.01 0.01 -0.00 0.01 -0.06 0.00 -0.03 34 1 0.73 -0.05 -0.55 0.02 0.00 -0.01 -0.10 -0.02 0.06 35 1 -0.17 0.03 0.15 -0.01 -0.00 0.04 0.08 0.02 -0.25 36 1 -0.08 0.02 0.06 0.04 0.02 0.04 -0.22 -0.10 -0.23 37 1 0.07 0.03 0.05 -0.07 0.03 0.02 0.28 -0.15 -0.15 38 1 0.01 0.01 0.01 0.56 0.07 0.12 0.31 0.01 0.05 39 1 0.01 0.00 -0.02 0.55 0.06 0.11 0.28 0.03 0.13 40 1 0.02 -0.01 -0.01 -0.38 -0.05 -0.09 -0.18 0.02 0.01 41 1 0.01 -0.01 0.01 -0.37 -0.05 -0.07 -0.15 0.03 -0.05 42 1 -0.11 -0.02 -0.03 0.05 0.01 -0.01 -0.28 -0.03 0.06 43 1 -0.01 0.02 0.01 0.02 0.00 -0.01 -0.14 0.00 0.05 58 59 60 A A A Frequencies -- 870.0983 873.4923 882.2265 Red. masses -- 1.7525 1.4835 1.8102 Frc consts -- 0.7817 0.6669 0.8301 IR Inten -- 31.6785 31.4101 434.0951 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 0.03 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 -0.01 5 1 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.12 0.04 6 7 0.00 -0.00 -0.00 0.05 0.01 0.02 -0.00 0.00 0.01 7 7 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.01 8 7 -0.00 0.00 0.00 0.05 0.00 0.01 -0.00 0.00 -0.01 9 7 0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 10 7 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.01 0.01 12 6 -0.00 0.00 -0.00 -0.18 -0.01 -0.05 0.00 -0.01 0.00 13 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.07 0.04 -0.02 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.08 0.03 0.00 15 6 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 16 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 0.03 0.04 17 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.08 0.01 -0.07 18 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.13 -0.01 0.11 19 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.02 -0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.02 -0.02 21 6 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.01 0.03 22 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 0.06 -0.01 0.02 -0.00 0.01 -0.00 0.02 -0.02 -0.06 24 6 -0.10 -0.00 -0.02 -0.00 0.00 0.00 0.01 0.00 -0.03 25 6 0.13 0.01 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.01 26 6 -0.06 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 27 6 -0.04 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.02 28 6 0.09 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 -0.09 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.02 0.00 30 6 -0.09 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.02 -0.00 31 6 -0.04 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 -0.00 0.15 0.00 0.04 0.00 0.01 0.01 33 1 0.00 0.00 -0.00 0.93 0.05 0.23 -0.02 -0.01 -0.00 34 1 -0.01 -0.00 0.00 0.03 -0.00 -0.02 0.22 0.02 -0.11 35 1 -0.00 0.00 0.00 0.01 0.00 -0.02 0.62 -0.02 -0.62 36 1 -0.02 -0.00 -0.01 -0.03 0.01 0.01 0.09 -0.00 0.09 37 1 -0.27 -0.01 -0.07 0.01 0.01 0.00 -0.02 -0.05 -0.12 38 1 0.27 0.03 0.06 0.00 0.00 0.00 0.01 -0.01 0.00 39 1 0.30 0.03 0.07 0.00 0.00 -0.00 -0.00 0.00 0.03 40 1 0.62 0.07 0.13 0.00 -0.00 -0.00 0.00 0.02 0.02 41 1 0.50 0.05 0.11 -0.00 -0.00 0.00 0.00 0.02 -0.00 42 1 -0.01 -0.00 0.00 -0.03 -0.00 -0.02 0.18 0.01 0.01 43 1 -0.00 0.00 0.00 -0.02 0.01 0.02 -0.01 -0.06 -0.06 61 62 63 A A A Frequencies -- 898.1147 898.6535 910.6056 Red. masses -- 2.2061 1.7023 2.3031 Frc consts -- 1.0484 0.8100 1.1252 IR Inten -- 180.1569 83.6815 115.5662 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.06 0.01 -0.00 -0.03 0.01 -0.00 -0.02 2 9 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.02 -0.04 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 4 8 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 0.07 0.01 5 1 0.01 -0.12 0.02 -0.01 0.08 -0.01 0.05 -0.15 0.04 6 7 0.02 0.01 0.02 0.03 -0.00 -0.00 -0.00 0.00 0.02 7 7 0.02 0.01 0.01 0.03 -0.00 0.01 -0.00 0.02 -0.01 8 7 0.02 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 9 7 -0.00 0.06 -0.03 0.00 -0.04 0.02 -0.03 -0.06 0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.12 0.00 -0.02 -0.16 -0.02 -0.05 -0.00 0.01 0.01 12 6 0.01 -0.01 0.01 0.03 0.01 0.00 0.00 -0.02 0.01 13 6 0.06 0.02 -0.04 -0.03 -0.00 0.03 0.06 -0.00 -0.03 14 6 -0.08 0.03 0.04 0.05 -0.01 -0.02 -0.10 -0.02 0.01 15 6 0.03 -0.01 -0.02 -0.02 0.00 0.01 0.06 -0.06 0.06 16 6 -0.01 0.00 0.02 0.01 -0.00 -0.01 0.05 -0.03 0.07 17 6 -0.02 0.00 0.02 0.01 -0.00 -0.01 0.03 0.02 0.04 18 6 0.06 0.00 -0.06 -0.03 0.00 0.03 -0.03 0.06 -0.05 19 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 20 6 -0.03 -0.01 0.02 0.01 0.00 -0.01 -0.03 -0.06 -0.02 21 6 -0.05 -0.01 0.04 0.03 0.00 -0.03 -0.14 -0.01 -0.09 22 6 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.06 0.01 0.01 23 6 0.03 -0.07 -0.12 -0.02 0.04 0.07 0.01 0.06 0.05 24 6 0.03 -0.01 -0.10 -0.02 0.01 0.06 -0.01 0.01 0.07 25 6 0.01 -0.01 -0.03 -0.01 0.01 0.02 -0.01 0.01 0.03 26 6 -0.00 -0.04 0.02 0.00 0.02 -0.01 -0.00 0.02 -0.01 27 6 -0.01 -0.04 0.06 0.01 0.03 -0.03 0.01 0.03 -0.04 28 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.01 0.07 0.01 0.01 -0.04 -0.01 0.01 -0.04 -0.01 30 6 -0.00 0.05 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.65 0.05 0.19 0.84 0.06 0.23 -0.01 -0.01 -0.01 33 1 -0.10 -0.01 -0.01 -0.16 -0.00 -0.05 -0.02 -0.02 0.01 34 1 0.07 0.00 -0.04 -0.05 -0.00 0.02 0.07 -0.03 0.05 35 1 -0.34 0.01 0.34 0.19 -0.01 -0.19 -0.08 0.04 -0.02 36 1 0.21 -0.03 0.16 -0.11 0.02 -0.10 0.88 -0.04 0.03 37 1 -0.01 -0.13 -0.21 0.00 0.08 0.13 -0.22 0.07 0.02 38 1 0.01 -0.04 0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.01 39 1 -0.01 -0.00 0.10 0.01 0.00 -0.06 -0.01 0.00 -0.06 40 1 -0.02 0.06 0.07 0.01 -0.04 -0.04 0.01 -0.04 -0.04 41 1 -0.00 0.05 -0.01 0.00 -0.03 0.00 -0.00 -0.03 0.00 42 1 0.13 0.00 -0.04 -0.06 0.00 0.04 0.05 0.00 -0.08 43 1 0.03 -0.03 -0.07 -0.02 0.01 0.03 0.04 -0.01 -0.02 64 65 66 A A A Frequencies -- 920.3964 942.7985 971.6126 Red. masses -- 2.9363 4.6261 6.3181 Frc consts -- 1.4656 2.4227 3.5142 IR Inten -- 516.2067 627.7690 7.5360 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 0.02 0.01 -0.10 0.00 0.00 -0.01 2 9 -0.03 -0.02 -0.04 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 3 9 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.04 -0.14 0.00 -0.02 -0.05 -0.01 -0.01 -0.02 0.00 5 1 -0.08 -0.01 0.05 -0.02 -0.01 -0.04 0.01 -0.08 0.00 6 7 0.01 -0.01 -0.03 0.00 -0.01 -0.01 -0.09 0.37 0.24 7 7 -0.00 -0.08 0.05 -0.00 -0.03 0.02 0.06 -0.12 -0.19 8 7 -0.02 0.04 0.00 0.01 0.02 -0.00 -0.02 -0.17 0.04 9 7 -0.00 -0.05 0.05 0.02 0.19 -0.08 0.00 0.01 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.01 0.01 -0.00 0.00 0.01 0.06 0.10 -0.27 12 6 0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.02 -0.13 0.17 13 6 -0.01 0.20 -0.02 -0.02 0.09 -0.04 0.02 -0.01 0.06 14 6 -0.00 0.10 -0.13 -0.01 0.03 0.05 -0.03 0.04 -0.05 15 6 0.06 -0.05 0.06 0.03 -0.02 0.00 0.01 -0.01 0.01 16 6 0.05 -0.00 0.06 0.03 -0.10 0.05 0.01 -0.01 0.02 17 6 0.02 0.02 0.04 0.04 0.02 0.04 0.01 0.01 0.01 18 6 -0.00 0.05 -0.06 -0.04 0.09 -0.03 -0.01 0.02 -0.01 19 6 0.00 0.02 -0.00 0.00 0.03 -0.01 0.00 -0.00 0.00 20 6 -0.04 -0.05 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.00 21 6 0.06 0.01 0.02 0.01 -0.00 0.00 0.05 -0.01 0.01 22 6 -0.02 -0.02 -0.02 -0.01 0.02 0.03 -0.01 -0.00 -0.01 23 6 0.01 0.06 -0.06 -0.08 -0.21 0.33 -0.01 -0.01 0.02 24 6 -0.01 0.02 0.06 0.03 -0.03 -0.12 -0.00 0.00 0.00 25 6 -0.01 0.01 0.03 0.01 -0.02 -0.06 -0.00 0.00 0.00 26 6 0.00 0.02 -0.01 -0.00 -0.05 0.02 0.00 0.00 -0.00 27 6 0.00 0.03 -0.03 0.00 -0.06 0.06 0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 29 6 0.01 -0.04 -0.01 -0.01 0.08 0.01 0.00 -0.00 -0.00 30 6 0.00 -0.02 0.01 -0.00 0.03 -0.01 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 -0.06 0.09 0.04 -0.03 0.04 0.03 0.15 -0.18 -0.40 33 1 0.02 -0.04 -0.05 0.03 -0.02 -0.01 0.05 -0.43 -0.28 34 1 0.02 -0.00 0.09 0.02 -0.10 0.04 0.02 -0.01 0.03 35 1 -0.22 0.03 0.13 0.04 0.09 -0.11 -0.03 0.02 0.01 36 1 -0.27 0.02 0.02 -0.02 -0.00 -0.00 -0.18 0.00 -0.02 37 1 0.08 0.01 -0.11 -0.18 0.02 0.67 0.01 -0.01 0.03 38 1 0.01 0.03 -0.02 -0.01 -0.06 0.10 -0.00 0.00 0.00 39 1 0.02 0.01 -0.05 -0.06 -0.03 0.08 0.00 0.00 -0.00 40 1 0.02 -0.04 -0.04 -0.04 0.07 0.06 0.00 -0.00 -0.00 41 1 0.00 -0.02 0.01 0.00 0.04 -0.01 -0.00 -0.00 -0.00 42 1 0.46 0.03 0.37 0.21 -0.00 0.16 0.07 -0.01 -0.07 43 1 -0.41 -0.30 -0.16 -0.18 -0.16 -0.14 -0.08 0.03 0.16 67 68 69 A A A Frequencies -- 986.4406 991.3258 1002.6546 Red. masses -- 1.3433 2.6442 1.3671 Frc consts -- 0.7701 1.5310 0.8097 IR Inten -- 0.9077 210.9653 1.5548 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.01 0.02 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.01 -0.05 -0.01 -0.00 0.00 -0.00 5 1 0.00 -0.01 -0.00 -0.11 0.50 0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.01 0.05 0.02 -0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 -0.10 0.02 -0.00 -0.00 0.00 8 7 -0.00 -0.00 -0.00 0.03 0.02 -0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 10 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.01 0.01 -0.03 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.14 0.06 -0.06 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.22 -0.01 0.09 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.02 0.02 -0.01 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.03 0.00 -0.05 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.03 -0.02 -0.03 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.03 0.04 0.01 0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.15 0.02 -0.02 0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.00 0.04 -0.01 0.03 -0.00 0.00 0.00 23 6 -0.00 -0.00 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 24 6 0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 25 6 -0.03 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 26 6 0.11 0.01 0.02 0.00 0.00 0.00 0.05 0.01 0.01 27 6 -0.11 -0.01 -0.02 -0.00 -0.01 0.01 -0.05 -0.01 -0.01 28 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 -0.04 -0.00 -0.01 -0.00 0.01 0.00 0.11 0.01 0.02 30 6 0.05 0.01 0.01 0.00 0.00 0.00 -0.12 -0.02 -0.02 31 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.02 0.07 -0.01 -0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.04 -0.04 -0.03 0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 -0.12 0.00 -0.10 0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.09 -0.03 -0.06 0.00 0.00 -0.00 36 1 -0.00 0.00 -0.00 0.57 -0.02 0.16 -0.00 -0.00 -0.01 37 1 -0.00 0.00 0.01 -0.04 0.00 -0.07 -0.01 -0.00 -0.01 38 1 -0.59 -0.07 -0.12 -0.02 -0.00 -0.01 -0.26 -0.03 -0.06 39 1 0.64 0.07 0.14 0.02 -0.00 0.01 0.28 0.02 0.06 40 1 0.27 0.03 0.06 0.01 0.01 0.01 -0.59 -0.06 -0.13 41 1 -0.29 -0.03 -0.06 -0.01 0.00 -0.00 0.65 0.06 0.13 42 1 0.00 0.00 -0.00 0.08 -0.04 0.24 0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.20 -0.17 -0.21 -0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 1013.7419 1017.9582 1029.3764 Red. masses -- 3.8289 5.4999 4.1340 Frc consts -- 2.3184 3.3579 2.5809 IR Inten -- 566.2956 1435.7595 72.5712 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.01 0.01 0.01 -0.03 -0.00 -0.00 -0.00 2 9 -0.00 -0.01 -0.00 0.04 0.03 0.04 0.01 0.01 0.01 3 9 -0.02 -0.02 -0.02 0.05 0.04 0.04 0.01 0.00 0.00 4 8 0.00 0.11 -0.01 0.01 0.09 -0.00 0.00 0.00 -0.00 5 1 0.06 -0.10 -0.07 0.03 -0.10 0.12 -0.04 0.17 0.00 6 7 -0.00 0.04 0.01 -0.00 0.03 0.00 -0.01 -0.06 0.04 7 7 -0.00 -0.16 0.05 -0.00 -0.13 0.04 0.01 0.31 -0.09 8 7 0.03 0.05 -0.01 0.01 0.04 -0.01 0.01 -0.05 -0.02 9 7 0.02 -0.10 -0.03 0.01 0.00 -0.02 0.01 -0.04 -0.02 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 0.01 -0.03 0.01 -0.00 -0.02 -0.03 0.05 0.09 12 6 -0.01 0.02 0.01 -0.01 0.04 0.01 0.03 -0.28 -0.03 13 6 0.02 0.08 -0.08 0.03 0.05 -0.04 -0.05 0.12 0.00 14 6 -0.13 -0.16 0.26 -0.09 -0.10 0.02 0.00 -0.04 0.13 15 6 0.00 0.05 -0.08 0.08 -0.16 0.07 0.02 -0.02 -0.01 16 6 -0.01 -0.09 0.02 -0.05 0.32 -0.06 -0.02 0.04 -0.02 17 6 0.01 0.01 0.01 -0.09 -0.03 -0.09 -0.02 -0.01 -0.02 18 6 -0.01 0.05 -0.02 0.10 -0.24 0.09 0.02 -0.04 0.02 19 6 0.00 -0.02 0.00 -0.01 0.13 -0.02 -0.00 0.03 -0.01 20 6 0.03 0.07 0.04 -0.13 -0.16 -0.11 -0.02 -0.01 -0.01 21 6 0.09 -0.07 -0.05 0.02 0.01 0.02 0.03 -0.04 -0.03 22 6 -0.02 0.09 -0.01 -0.01 -0.00 -0.01 -0.01 0.05 -0.00 23 6 0.00 0.09 -0.04 -0.02 -0.06 0.09 -0.00 0.03 0.00 24 6 -0.00 -0.04 0.01 0.00 0.04 -0.01 -0.00 -0.02 0.00 25 6 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.01 -0.00 0.00 -0.03 0.01 -0.00 0.00 0.00 27 6 0.00 -0.01 0.00 -0.00 0.02 -0.01 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 0.01 0.01 0.00 -0.03 0.00 -0.00 0.01 0.00 30 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 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 -0.04 0.17 0.04 -0.03 0.13 0.03 0.03 -0.33 -0.07 33 1 -0.00 0.03 0.02 -0.01 0.05 0.02 0.08 -0.44 -0.24 34 1 0.07 -0.10 -0.00 -0.02 0.33 -0.26 -0.03 0.04 -0.10 35 1 -0.00 0.10 0.02 -0.08 -0.45 0.12 -0.01 -0.08 0.03 36 1 -0.28 -0.00 -0.61 -0.05 0.03 -0.16 -0.04 -0.01 -0.30 37 1 0.05 0.11 -0.01 -0.05 0.01 0.19 0.00 0.06 0.04 38 1 0.02 0.01 -0.01 -0.03 -0.04 0.07 -0.00 0.00 0.01 39 1 -0.01 -0.02 -0.01 0.00 0.05 0.02 0.00 -0.01 -0.00 40 1 0.01 0.02 0.01 -0.01 -0.03 0.01 0.00 0.01 0.01 41 1 -0.01 -0.02 -0.02 -0.00 0.04 0.02 -0.00 -0.01 -0.01 42 1 0.17 0.00 0.18 0.06 0.02 0.12 0.23 0.02 0.25 43 1 0.03 -0.20 -0.33 -0.01 -0.14 -0.18 -0.28 -0.15 -0.05 73 74 75 A A A Frequencies -- 1031.7158 1080.4997 1128.7428 Red. masses -- 2.9260 2.5799 3.0728 Frc consts -- 1.8350 1.7746 2.3066 IR Inten -- 13.0334 47.8712 85.3439 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.04 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.05 0.01 5 1 0.00 -0.02 0.01 -0.00 0.00 0.01 0.02 -0.11 0.08 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 0.01 8 7 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.02 9 7 -0.00 -0.02 0.01 -0.01 -0.12 0.04 -0.00 0.01 0.01 10 7 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.00 13 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 0.03 0.01 14 6 -0.00 -0.00 -0.03 0.02 0.01 -0.09 -0.03 -0.10 -0.10 15 6 0.01 -0.02 0.01 0.00 -0.02 0.01 0.05 -0.08 0.07 16 6 0.00 0.03 -0.00 0.01 0.02 0.00 -0.05 -0.02 -0.05 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.02 0.02 18 6 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.09 -0.05 -0.09 19 6 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.11 -0.01 20 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.21 0.10 0.21 21 6 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.00 0.04 0.03 22 6 -0.00 -0.00 0.01 -0.02 0.05 0.08 0.00 -0.02 -0.00 23 6 -0.00 0.03 0.01 0.01 0.15 -0.04 0.00 0.00 -0.00 24 6 0.00 -0.01 -0.00 0.02 -0.12 -0.08 0.00 -0.00 -0.00 25 6 0.01 -0.01 -0.02 0.05 -0.08 -0.16 0.00 -0.00 -0.00 26 6 -0.01 0.20 -0.05 0.00 -0.03 0.01 0.00 -0.00 -0.00 27 6 0.00 -0.18 0.09 -0.01 -0.02 0.05 -0.00 0.00 0.00 28 6 0.01 -0.01 -0.03 -0.00 -0.01 0.02 -0.00 0.00 0.00 29 6 -0.02 0.20 -0.04 -0.02 0.08 0.05 -0.00 0.00 0.00 30 6 0.00 -0.18 0.09 0.00 0.06 -0.05 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 33 1 -0.00 0.01 0.00 -0.00 0.02 0.01 0.01 -0.07 -0.05 34 1 -0.00 0.03 -0.01 0.00 0.02 0.02 -0.28 -0.00 -0.41 35 1 -0.00 -0.04 0.00 0.00 -0.02 -0.01 -0.29 -0.56 -0.26 36 1 0.00 0.00 0.00 0.02 -0.02 0.04 -0.05 0.02 0.22 37 1 -0.01 0.05 0.04 -0.14 0.60 0.53 0.01 -0.02 -0.03 38 1 0.05 0.26 -0.36 -0.05 -0.09 0.28 0.00 -0.00 -0.01 39 1 0.07 -0.44 -0.10 -0.01 -0.02 0.06 -0.00 0.01 0.01 40 1 0.06 0.27 -0.35 -0.06 0.06 0.24 -0.00 0.00 0.00 41 1 0.06 -0.45 -0.12 -0.02 0.18 0.04 -0.00 0.01 0.01 42 1 -0.01 0.00 -0.00 -0.02 0.00 -0.02 -0.02 0.03 0.13 43 1 -0.00 0.00 0.01 -0.03 0.02 0.06 0.02 -0.02 -0.04 76 77 78 A A A Frequencies -- 1144.8760 1150.5536 1157.2809 Red. masses -- 1.4209 2.1818 2.0122 Frc consts -- 1.0973 1.7017 1.5878 IR Inten -- 5.8496 125.6345 79.7911 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.01 -0.00 0.01 -0.07 -0.01 -0.00 -0.00 0.00 5 1 -0.00 0.01 0.00 -0.06 0.19 0.03 -0.00 0.00 0.00 6 7 0.00 -0.00 -0.00 0.01 -0.00 -0.03 0.01 -0.12 0.00 7 7 0.00 0.00 -0.00 0.00 0.02 -0.02 0.01 -0.01 -0.03 8 7 0.00 -0.01 0.01 0.00 -0.09 0.07 0.01 -0.02 -0.05 9 7 0.00 0.03 -0.01 0.00 -0.03 -0.01 -0.00 -0.00 0.00 10 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.01 -0.02 -0.02 0.01 0.20 -0.10 12 6 -0.00 0.01 0.00 -0.01 0.12 0.01 -0.02 -0.10 0.08 13 6 -0.00 -0.00 -0.00 -0.02 -0.04 -0.03 -0.01 0.00 0.04 14 6 -0.01 0.01 0.02 -0.03 0.15 0.11 0.00 0.01 0.00 15 6 0.01 -0.00 0.00 0.04 -0.02 0.03 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.03 0.01 -0.02 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.03 0.03 0.03 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.00 -0.04 0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.03 0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.00 -0.01 0.02 -0.08 -0.05 0.00 -0.01 -0.00 22 6 0.01 -0.01 -0.02 -0.00 0.06 -0.01 0.00 0.01 -0.00 23 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 25 6 -0.01 -0.04 0.06 -0.00 0.01 0.01 -0.00 0.00 0.00 26 6 -0.02 0.06 0.05 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 0.02 0.02 -0.09 -0.00 -0.00 0.01 -0.00 -0.00 0.00 28 6 0.00 -0.05 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 29 6 -0.02 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.00 -0.00 30 6 0.02 0.00 -0.07 -0.00 -0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 -0.00 0.02 -0.05 -0.03 -0.07 0.69 0.09 33 1 -0.00 0.02 0.01 -0.05 0.22 0.14 -0.15 0.22 0.59 34 1 -0.02 0.00 -0.04 -0.23 0.03 -0.36 -0.02 0.00 -0.03 35 1 -0.01 -0.03 -0.01 -0.09 -0.26 -0.07 -0.01 -0.02 -0.01 36 1 -0.00 -0.00 0.00 0.01 -0.07 -0.23 -0.00 -0.01 -0.01 37 1 -0.00 0.00 0.01 -0.01 0.03 0.05 -0.00 0.01 0.01 38 1 -0.07 0.02 0.35 0.01 0.00 -0.05 0.00 -0.00 -0.00 39 1 0.10 -0.27 -0.34 -0.01 0.03 0.03 -0.00 0.00 0.00 40 1 -0.11 -0.04 0.52 0.02 0.00 -0.09 0.00 0.00 -0.01 41 1 0.13 -0.40 -0.41 -0.01 0.03 0.05 -0.00 0.00 0.00 42 1 0.03 -0.01 -0.03 0.36 -0.08 -0.44 -0.03 0.01 0.04 43 1 -0.01 0.01 0.01 -0.23 0.08 0.23 -0.02 0.03 0.07 79 80 81 A A A Frequencies -- 1176.3370 1203.3300 1221.1120 Red. masses -- 3.3763 1.5499 2.0253 Frc consts -- 2.7527 1.3223 1.7793 IR Inten -- 107.7900 5.1279 39.2149 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 0.01 2 9 -0.08 -0.07 -0.08 0.00 0.00 0.00 0.01 0.01 0.01 3 9 0.02 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 4 8 0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.02 -0.00 5 1 0.00 -0.01 0.05 -0.00 0.00 -0.00 0.03 -0.21 0.04 6 7 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.01 -0.01 0.03 7 7 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.03 0.00 8 7 0.00 0.05 -0.03 -0.00 -0.00 0.00 0.01 0.07 -0.03 9 7 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 10 7 0.00 -0.00 -0.00 0.01 -0.02 -0.06 -0.01 0.01 0.03 11 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.02 12 6 0.01 -0.05 -0.01 -0.00 0.00 0.00 0.01 -0.04 -0.02 13 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.03 0.01 14 6 0.02 -0.03 -0.01 -0.00 -0.00 0.01 -0.02 0.11 0.01 15 6 -0.06 0.07 -0.06 -0.00 0.00 -0.00 0.09 0.01 0.09 16 6 -0.01 0.04 -0.01 0.00 -0.00 0.00 -0.03 -0.04 -0.02 17 6 0.19 0.19 0.20 -0.00 0.00 -0.00 -0.03 -0.05 -0.03 18 6 0.09 -0.03 0.10 -0.00 -0.00 -0.00 0.02 -0.00 0.02 19 6 -0.03 -0.14 -0.02 0.00 0.00 0.00 -0.04 -0.00 -0.05 20 6 -0.07 0.04 -0.09 0.00 0.00 0.00 0.00 0.04 -0.00 21 6 -0.01 0.02 0.01 0.00 0.01 -0.01 0.00 -0.05 -0.02 22 6 -0.00 -0.02 0.00 0.00 -0.02 -0.01 0.01 0.05 -0.03 23 6 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.04 -0.04 24 6 -0.00 -0.00 0.00 -0.01 0.01 0.03 0.00 -0.00 -0.02 25 6 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 0.02 0.06 26 6 0.00 -0.00 -0.00 -0.00 -0.05 0.03 -0.01 0.03 0.05 27 6 -0.00 -0.00 0.00 0.01 -0.03 -0.01 0.01 -0.01 -0.05 28 6 -0.00 0.00 0.00 -0.04 0.05 0.17 0.02 -0.03 -0.09 29 6 -0.00 0.00 0.00 0.00 0.03 -0.02 0.01 -0.02 -0.04 30 6 0.00 0.00 -0.00 0.00 0.05 -0.03 -0.01 0.01 0.05 31 6 0.00 -0.00 -0.00 0.01 -0.01 -0.03 -0.00 0.00 0.01 32 1 -0.01 0.01 0.02 0.00 0.00 -0.00 -0.03 0.10 0.06 33 1 0.03 -0.10 -0.09 -0.00 0.00 0.00 0.06 -0.15 -0.19 34 1 -0.41 0.08 -0.58 0.00 -0.00 0.00 -0.25 -0.03 -0.35 35 1 -0.03 -0.39 -0.03 -0.00 -0.00 -0.00 0.17 0.36 0.14 36 1 0.01 0.02 0.04 0.00 0.01 -0.03 -0.04 -0.07 0.13 37 1 0.00 -0.01 -0.02 0.03 -0.08 -0.10 -0.07 0.19 0.26 38 1 0.00 -0.00 0.00 -0.06 -0.10 0.32 -0.05 0.00 0.24 39 1 -0.00 -0.00 0.00 0.14 -0.52 -0.41 0.04 -0.11 -0.14 40 1 -0.00 0.00 0.00 0.10 0.13 -0.52 0.04 0.00 -0.18 41 1 -0.00 0.01 0.00 -0.05 0.24 0.11 -0.06 0.15 0.18 42 1 -0.21 0.03 0.17 0.01 -0.00 -0.01 -0.24 0.02 0.09 43 1 0.15 -0.02 -0.11 -0.01 -0.00 0.00 0.18 0.03 -0.08 82 83 84 A A A Frequencies -- 1224.6703 1230.3485 1232.5075 Red. masses -- 1.9739 1.6494 2.5661 Frc consts -- 1.7442 1.4711 2.2967 IR Inten -- 147.4159 7.4829 339.6670 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 4 8 -0.01 0.00 0.00 -0.00 0.02 0.00 -0.00 0.02 0.00 5 1 0.02 -0.17 0.04 0.01 -0.06 0.03 0.01 -0.03 0.02 6 7 -0.00 -0.01 0.01 0.01 0.07 -0.07 -0.00 -0.08 0.02 7 7 0.00 -0.00 -0.00 -0.02 0.03 0.06 0.02 0.01 -0.09 8 7 -0.00 0.01 0.00 0.02 -0.06 -0.05 -0.04 -0.04 0.13 9 7 -0.00 0.00 0.01 -0.00 0.02 0.01 -0.01 0.08 0.05 10 7 0.01 -0.02 -0.05 -0.01 0.01 0.02 -0.01 0.01 0.03 11 6 -0.00 0.00 0.00 0.01 -0.02 -0.02 -0.00 0.03 -0.00 12 6 0.00 -0.00 -0.00 -0.01 -0.02 0.02 -0.00 0.09 0.01 13 6 0.00 -0.00 -0.00 -0.01 0.05 0.03 0.02 0.01 -0.07 14 6 -0.01 0.02 -0.02 -0.00 -0.08 -0.03 -0.00 -0.09 -0.01 15 6 0.08 0.00 0.08 0.03 0.00 0.04 0.02 -0.00 0.02 16 6 -0.02 -0.03 -0.01 -0.00 -0.02 0.00 0.00 -0.01 0.00 17 6 -0.02 -0.04 -0.02 0.00 -0.01 -0.00 0.00 -0.01 0.00 18 6 0.03 -0.00 0.03 0.02 -0.00 0.02 0.02 -0.00 0.02 19 6 -0.05 -0.01 -0.05 -0.03 -0.02 -0.03 -0.03 -0.01 -0.03 20 6 -0.01 0.05 -0.01 -0.01 0.05 -0.02 -0.01 0.04 -0.02 21 6 0.00 -0.00 -0.01 -0.00 0.03 0.01 0.01 0.08 -0.02 22 6 -0.00 -0.00 0.01 -0.00 -0.04 -0.00 0.00 -0.14 -0.02 23 6 -0.01 0.03 0.04 -0.00 0.01 0.00 -0.01 0.06 0.02 24 6 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.06 0.04 25 6 0.01 -0.01 -0.04 0.01 -0.02 -0.01 0.02 -0.07 -0.06 26 6 0.02 -0.05 -0.07 -0.01 0.02 0.02 -0.01 0.04 0.01 27 6 -0.02 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.01 -0.00 28 6 -0.04 0.06 0.15 0.01 -0.02 -0.06 0.02 -0.04 -0.09 29 6 -0.01 0.01 0.05 0.00 0.01 -0.01 0.00 0.03 -0.02 30 6 0.02 -0.01 -0.07 -0.00 0.00 0.02 -0.01 0.01 0.02 31 6 0.01 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.01 32 1 -0.01 0.05 0.02 0.09 -0.46 -0.20 -0.07 0.41 0.16 33 1 0.02 -0.04 -0.06 -0.15 0.32 0.53 0.09 -0.17 -0.39 34 1 -0.25 -0.02 -0.35 -0.13 -0.01 -0.19 -0.09 -0.00 -0.13 35 1 0.20 0.39 0.15 0.14 0.27 0.11 0.11 0.20 0.08 36 1 0.01 0.00 -0.04 0.02 0.04 -0.06 0.04 0.10 -0.16 37 1 0.05 -0.13 -0.18 0.02 -0.04 -0.07 0.06 -0.12 -0.23 38 1 0.08 0.00 -0.40 -0.03 -0.00 0.15 -0.04 0.01 0.18 39 1 -0.05 0.14 0.17 0.01 -0.03 -0.03 0.00 -0.01 -0.00 40 1 -0.03 0.00 0.16 -0.00 -0.00 0.02 -0.02 0.00 0.11 41 1 0.09 -0.27 -0.29 -0.04 0.13 0.12 -0.08 0.28 0.24 42 1 -0.04 0.01 0.01 0.14 0.01 0.00 0.22 -0.03 -0.13 43 1 -0.01 -0.00 0.00 -0.14 -0.03 0.07 -0.18 -0.04 0.04 85 86 87 A A A Frequencies -- 1246.8443 1251.7508 1287.4801 Red. masses -- 3.7155 2.2881 1.5869 Frc consts -- 3.4032 2.1124 1.5498 IR Inten -- 246.5546 98.2181 159.9542 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.00 -0.00 0.01 0.02 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 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.02 -0.04 -0.01 -0.00 0.01 -0.01 0.07 -0.04 0.01 5 1 0.03 -0.23 -0.03 0.01 -0.06 0.00 -0.15 0.92 0.00 6 7 -0.01 0.04 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.02 7 7 -0.01 -0.03 0.06 0.00 0.01 -0.00 -0.00 -0.02 0.01 8 7 0.03 0.08 -0.10 -0.00 -0.02 0.02 0.01 0.04 -0.05 9 7 -0.03 0.11 0.10 -0.02 0.09 0.07 -0.01 0.00 0.04 10 7 -0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 12 6 0.01 -0.08 -0.03 -0.00 0.01 0.01 0.01 -0.02 -0.02 13 6 -0.03 -0.05 0.05 -0.00 0.02 -0.01 0.03 -0.03 0.03 14 6 -0.00 0.20 0.12 0.00 -0.04 0.04 -0.14 -0.02 -0.03 15 6 0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.03 0.00 16 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.03 -0.00 0.03 17 6 -0.02 -0.02 -0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 18 6 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.01 -0.03 -0.02 19 6 0.03 0.05 0.03 -0.00 -0.00 -0.00 0.01 -0.00 0.01 20 6 0.01 -0.07 0.02 -0.00 0.00 -0.00 0.00 0.04 -0.00 21 6 0.05 0.01 -0.13 0.01 0.05 -0.05 0.02 0.02 0.00 22 6 0.02 -0.14 -0.09 0.02 -0.11 -0.09 0.00 -0.04 -0.03 23 6 -0.01 0.10 0.05 0.03 -0.03 -0.10 0.00 -0.01 -0.00 24 6 -0.02 -0.11 0.08 0.01 -0.12 -0.03 0.00 0.03 -0.00 25 6 0.03 -0.11 -0.09 -0.03 -0.01 0.15 0.00 -0.01 -0.01 26 6 0.01 0.03 -0.04 0.01 -0.00 -0.05 0.00 0.00 -0.01 27 6 -0.01 0.01 0.04 -0.00 0.04 -0.01 -0.00 0.00 0.01 28 6 0.01 -0.03 -0.01 -0.02 -0.01 0.08 -0.00 -0.01 0.01 29 6 -0.00 0.05 -0.00 0.01 -0.03 -0.03 -0.00 0.01 -0.00 30 6 0.00 0.02 -0.01 -0.01 0.05 0.01 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 32 1 0.03 -0.18 -0.06 0.01 -0.03 -0.02 -0.00 0.01 0.02 33 1 -0.02 0.00 0.11 -0.02 0.04 0.05 0.01 -0.03 -0.03 34 1 0.06 0.01 0.06 0.01 0.00 0.01 -0.05 -0.00 -0.05 35 1 -0.14 -0.32 -0.15 0.01 -0.00 0.00 0.05 0.18 0.07 36 1 0.04 0.03 -0.32 -0.02 0.04 0.07 0.03 0.04 -0.13 37 1 0.07 -0.12 -0.27 -0.15 0.50 0.58 -0.02 0.03 0.06 38 1 0.01 0.03 -0.05 0.08 0.07 -0.42 -0.01 -0.01 0.03 39 1 -0.03 0.07 0.09 -0.00 0.04 -0.00 -0.01 0.02 0.02 40 1 -0.05 0.01 0.20 0.04 0.01 -0.20 -0.00 0.00 0.01 41 1 -0.06 0.24 0.17 0.03 -0.08 -0.09 0.00 -0.01 -0.01 42 1 -0.29 0.02 0.10 0.09 -0.01 -0.01 -0.06 0.01 -0.07 43 1 0.25 0.07 -0.06 -0.05 -0.02 -0.01 0.07 0.02 0.03 88 89 90 A A A Frequencies -- 1307.4577 1313.1660 1313.9612 Red. masses -- 2.8866 3.9779 1.8615 Frc consts -- 2.9073 4.0415 1.8935 IR Inten -- 29.9072 1223.3810 161.5154 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 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 -0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 -0.01 5 1 0.01 -0.03 0.00 0.04 -0.28 0.02 -0.01 0.08 -0.01 6 7 0.01 0.17 -0.07 0.00 0.00 -0.01 0.01 0.03 -0.04 7 7 0.05 -0.01 -0.17 0.00 0.01 -0.01 0.01 0.01 -0.03 8 7 0.02 -0.03 -0.09 0.00 -0.02 0.02 -0.00 -0.03 0.03 9 7 0.00 0.00 -0.01 -0.06 -0.06 0.24 -0.02 -0.01 0.06 10 7 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.04 -0.17 0.21 0.00 -0.00 -0.00 -0.00 -0.03 0.02 12 6 -0.01 -0.05 0.06 -0.00 0.00 0.02 -0.01 0.00 0.03 13 6 -0.01 0.00 0.04 -0.03 0.01 -0.00 0.01 0.01 -0.02 14 6 0.01 0.01 -0.01 0.04 -0.00 0.05 -0.02 -0.04 0.06 15 6 0.00 0.00 0.00 -0.01 0.03 -0.00 -0.02 -0.03 -0.02 16 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.01 0.02 17 6 -0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.02 -0.00 18 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.00 19 6 0.00 0.00 0.00 0.02 -0.02 0.02 -0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 0.01 0.02 0.01 -0.01 0.02 -0.01 21 6 -0.00 0.01 0.02 0.00 0.02 -0.04 0.01 -0.05 -0.07 22 6 -0.01 -0.02 0.03 0.03 -0.11 -0.14 0.04 0.10 -0.13 23 6 0.00 -0.00 -0.01 0.01 -0.12 -0.06 -0.01 0.02 0.04 24 6 0.00 -0.01 -0.01 0.00 0.25 -0.01 -0.01 0.02 0.04 25 6 -0.00 0.01 0.01 0.02 0.14 -0.16 0.01 -0.07 -0.03 26 6 -0.00 -0.00 0.00 0.00 -0.04 0.00 0.01 0.01 -0.05 27 6 0.00 -0.00 -0.00 0.00 -0.07 0.02 -0.01 0.03 0.03 28 6 -0.00 0.00 -0.00 -0.00 0.06 -0.01 0.00 -0.05 0.02 29 6 0.00 -0.00 0.00 -0.01 -0.00 0.07 0.00 0.03 -0.03 30 6 -0.00 0.00 0.00 0.01 -0.07 -0.03 -0.00 0.02 0.01 31 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 32 1 -0.19 0.60 0.56 -0.00 0.02 0.01 -0.02 0.06 0.06 33 1 -0.06 0.07 0.23 0.00 -0.01 0.00 -0.03 0.04 0.09 34 1 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.03 0.00 0.03 35 1 -0.01 -0.02 -0.01 -0.03 0.00 0.01 0.03 0.07 0.04 36 1 0.05 0.04 -0.21 0.06 0.05 -0.23 -0.23 -0.16 0.88 37 1 -0.00 0.02 0.02 -0.08 0.14 0.32 0.01 -0.07 -0.07 38 1 0.00 0.00 -0.02 -0.10 -0.14 0.51 -0.01 -0.01 0.06 39 1 0.00 -0.01 -0.01 -0.06 0.15 0.21 -0.01 0.04 0.04 40 1 0.00 -0.00 -0.02 0.01 0.02 -0.04 -0.01 0.02 0.06 41 1 0.00 -0.01 -0.01 0.06 -0.23 -0.16 -0.01 0.05 0.03 42 1 0.01 0.00 0.02 0.10 -0.02 0.01 -0.02 0.01 0.06 43 1 -0.09 0.03 0.13 0.10 0.00 -0.10 0.02 -0.05 -0.08 91 92 93 A A A Frequencies -- 1326.9820 1339.9949 1352.7772 Red. masses -- 3.3840 6.9153 2.1180 Frc consts -- 3.5108 7.3159 2.2837 IR Inten -- 273.1900 3.5562 285.9751 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 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 4 8 0.01 -0.01 -0.00 -0.04 0.02 -0.01 0.01 -0.01 0.00 5 1 -0.02 0.12 -0.01 0.07 -0.49 0.01 -0.01 0.07 0.01 6 7 0.00 0.01 -0.01 -0.01 -0.01 0.04 0.03 0.02 -0.12 7 7 0.00 0.00 -0.01 -0.00 -0.02 0.01 -0.00 0.05 -0.00 8 7 -0.00 -0.00 0.01 0.01 0.02 -0.04 -0.03 -0.03 0.14 9 7 -0.01 0.04 0.02 0.01 -0.00 -0.03 0.00 -0.03 -0.00 10 7 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.00 -0.00 0.01 0.01 0.01 -0.04 -0.05 12 6 -0.00 -0.00 0.01 0.01 0.00 -0.03 -0.03 -0.03 0.11 13 6 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.00 -0.00 -0.06 14 6 -0.03 -0.01 0.03 0.09 0.08 0.03 -0.02 0.05 -0.03 15 6 -0.00 -0.02 -0.00 -0.07 -0.28 -0.05 0.01 0.01 0.01 16 6 0.01 0.01 0.01 0.15 -0.05 0.18 0.00 -0.01 0.01 17 6 -0.00 0.00 -0.00 -0.10 0.27 -0.13 -0.01 0.00 -0.01 18 6 0.00 -0.00 0.00 -0.08 -0.27 -0.08 -0.01 -0.01 -0.02 19 6 -0.00 0.01 -0.01 0.16 -0.03 0.19 0.02 -0.00 0.03 20 6 -0.01 0.00 -0.01 -0.06 0.32 -0.11 -0.00 0.01 -0.00 21 6 0.02 -0.00 -0.05 -0.01 -0.02 0.01 -0.01 0.00 0.03 22 6 0.01 0.01 -0.04 -0.01 0.00 0.03 -0.01 -0.01 0.02 23 6 0.00 0.04 -0.00 -0.00 0.01 0.00 0.00 -0.04 -0.01 24 6 -0.00 -0.10 0.01 0.00 -0.01 -0.00 0.00 0.08 -0.01 25 6 -0.01 0.12 -0.02 -0.00 -0.02 0.02 0.00 -0.08 0.03 26 6 -0.03 -0.05 0.14 -0.00 0.00 0.00 0.00 0.00 -0.02 27 6 0.02 -0.12 -0.05 -0.00 0.01 0.00 -0.01 0.04 0.04 28 6 -0.01 0.29 -0.09 -0.00 0.01 -0.00 -0.00 0.03 -0.00 29 6 -0.02 -0.06 0.12 0.00 -0.00 -0.01 0.01 0.01 -0.06 30 6 0.03 -0.13 -0.09 -0.00 0.00 -0.00 -0.00 0.00 0.00 31 6 0.00 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 32 1 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.01 -0.04 33 1 -0.01 0.02 0.04 0.01 -0.00 -0.04 -0.02 -0.06 0.09 34 1 0.01 0.01 0.00 -0.03 -0.04 -0.09 -0.05 -0.01 -0.06 35 1 0.02 0.02 0.01 0.12 0.25 0.14 -0.02 -0.01 -0.01 36 1 -0.10 -0.05 0.36 0.07 0.00 -0.17 0.07 0.03 -0.27 37 1 -0.01 0.06 0.02 0.00 -0.01 -0.01 -0.02 0.02 0.08 38 1 0.09 0.05 -0.43 0.02 0.02 -0.10 0.05 0.04 -0.24 39 1 0.08 -0.31 -0.20 0.02 -0.06 -0.05 0.06 -0.23 -0.17 40 1 -0.07 -0.11 0.36 -0.01 -0.02 0.07 -0.06 -0.07 0.32 41 1 -0.07 0.26 0.23 -0.02 0.05 0.04 -0.05 0.17 0.14 42 1 -0.05 0.01 0.03 0.02 -0.01 -0.05 -0.24 0.02 0.27 43 1 -0.01 -0.02 -0.01 -0.12 0.05 0.16 0.41 -0.08 -0.43 94 95 96 A A A Frequencies -- 1353.2247 1378.0407 1397.3093 Red. masses -- 2.0477 1.3527 2.8303 Frc consts -- 2.2093 1.5134 3.2559 IR Inten -- 590.2475 33.9727 0.1782 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 3 9 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 5 1 0.02 -0.11 0.00 0.01 -0.03 0.01 0.01 -0.02 -0.02 6 7 -0.02 -0.02 0.08 0.00 -0.00 -0.01 0.02 0.02 -0.10 7 7 -0.00 -0.03 0.01 -0.00 0.02 0.02 -0.05 0.08 0.14 8 7 0.02 0.01 -0.09 0.03 0.01 -0.02 0.00 0.12 -0.06 9 7 -0.01 -0.05 0.03 0.00 0.01 -0.01 -0.00 -0.00 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 -0.01 0.02 0.03 0.00 -0.02 -0.01 0.05 -0.14 -0.16 12 6 0.02 0.02 -0.07 -0.01 -0.00 0.03 -0.04 -0.07 0.18 13 6 -0.03 0.01 0.05 -0.12 0.00 0.08 0.03 -0.03 -0.00 14 6 0.03 -0.04 -0.00 -0.00 -0.00 -0.03 0.01 -0.02 0.02 15 6 -0.00 0.03 -0.00 -0.02 -0.03 -0.01 0.01 -0.03 0.01 16 6 -0.02 -0.00 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.02 17 6 0.01 -0.01 0.01 0.02 -0.00 0.02 -0.01 0.04 -0.01 18 6 0.01 0.02 0.01 -0.00 -0.02 -0.00 0.03 0.02 0.04 19 6 -0.02 -0.01 -0.02 -0.01 0.01 -0.02 -0.04 -0.02 -0.04 20 6 0.01 -0.02 0.01 0.01 -0.01 0.01 0.01 0.03 0.00 21 6 -0.01 -0.00 0.03 0.00 -0.01 0.01 -0.00 -0.00 -0.00 22 6 0.01 0.01 -0.03 0.00 0.01 -0.00 0.00 0.00 -0.01 23 6 0.00 -0.06 -0.01 -0.00 0.02 0.01 0.00 -0.00 -0.00 24 6 -0.00 0.13 -0.01 0.00 -0.03 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.11 0.03 -0.00 0.01 0.00 0.00 0.00 -0.00 26 6 0.01 -0.00 -0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 27 6 -0.02 0.05 0.07 0.00 -0.01 -0.01 -0.00 0.00 0.00 28 6 -0.00 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.02 0.01 -0.08 -0.00 -0.00 0.01 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 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.01 0.00 0.03 -0.02 0.08 0.02 -0.02 0.33 0.02 33 1 0.02 0.02 -0.09 0.03 -0.09 -0.09 0.09 -0.39 -0.28 34 1 0.03 -0.00 0.04 0.01 0.02 0.01 0.12 -0.02 0.16 35 1 -0.00 0.00 0.01 0.05 0.11 0.04 0.01 -0.08 -0.01 36 1 0.01 0.00 -0.04 -0.02 -0.01 0.03 -0.01 -0.01 0.03 37 1 -0.03 0.03 0.13 0.01 -0.01 -0.03 -0.00 0.00 0.00 38 1 0.06 0.05 -0.33 -0.00 0.00 0.00 -0.00 -0.00 0.00 39 1 0.09 -0.33 -0.24 -0.01 0.03 0.02 0.00 -0.01 -0.00 40 1 -0.10 -0.10 0.48 0.01 0.01 -0.05 -0.00 -0.00 0.01 41 1 -0.07 0.26 0.22 0.00 -0.01 -0.01 -0.00 -0.00 0.00 42 1 0.29 -0.04 -0.22 0.59 -0.13 -0.26 0.07 0.00 -0.36 43 1 -0.15 0.07 0.20 0.59 0.11 -0.36 -0.43 -0.01 0.36 97 98 99 A A A Frequencies -- 1403.4726 1409.2690 1441.5299 Red. masses -- 3.0060 3.0746 2.9149 Frc consts -- 3.4886 3.5978 3.5687 IR Inten -- 72.3103 255.5514 211.0330 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.02 0.01 -0.02 0.02 0.02 0.02 0.00 0.00 0.00 3 9 0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 8 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.01 -0.10 0.02 -0.00 -0.02 0.06 -0.00 0.01 -0.00 6 7 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 -0.01 0.01 0.02 -0.01 0.02 0.03 0.00 -0.00 -0.00 8 7 -0.01 0.02 -0.00 0.01 0.00 -0.04 -0.00 0.01 0.00 9 7 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.02 0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.01 -0.02 -0.03 0.01 -0.03 -0.03 -0.00 0.00 0.00 12 6 -0.01 -0.01 0.02 -0.01 0.01 0.03 0.00 -0.01 -0.00 13 6 0.03 -0.01 -0.02 -0.01 0.01 0.03 -0.00 -0.00 0.00 14 6 0.04 0.01 0.04 -0.00 -0.07 -0.01 -0.01 0.00 0.00 15 6 -0.13 -0.00 -0.14 0.03 0.20 0.02 -0.00 -0.01 -0.00 16 6 0.05 0.12 0.05 0.05 -0.04 0.07 0.01 0.00 0.01 17 6 0.11 -0.11 0.13 -0.06 -0.12 -0.07 -0.00 -0.01 -0.00 18 6 -0.11 -0.11 -0.12 -0.06 0.05 -0.07 0.00 0.01 0.00 19 6 0.02 0.11 0.01 0.17 -0.01 0.19 0.00 0.00 0.00 20 6 0.05 -0.12 0.08 -0.10 -0.05 -0.10 -0.00 0.00 -0.01 21 6 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.02 22 6 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 23 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.05 0.02 24 6 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.01 -0.10 -0.04 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.13 -0.03 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.08 -0.13 27 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 0.15 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.12 -0.06 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.10 -0.13 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.06 0.18 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 32 1 -0.00 0.04 -0.00 -0.01 0.09 0.02 0.00 -0.00 -0.00 33 1 0.01 -0.05 -0.03 0.03 -0.08 -0.10 -0.00 0.00 0.01 34 1 -0.22 0.16 -0.29 -0.44 -0.02 -0.58 -0.02 0.01 -0.02 35 1 0.18 0.70 0.21 -0.20 -0.26 -0.18 -0.00 -0.02 -0.01 36 1 0.00 0.00 -0.03 -0.04 -0.01 0.18 -0.02 -0.00 0.06 37 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.03 -0.04 -0.12 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.06 -0.19 0.40 39 1 0.00 -0.01 -0.00 -0.01 0.02 0.01 0.09 -0.43 -0.20 40 1 -0.00 -0.00 0.02 0.00 0.01 -0.02 -0.04 -0.20 0.27 41 1 0.00 -0.00 0.00 -0.00 0.01 0.00 0.09 -0.45 -0.22 42 1 -0.11 0.01 0.04 0.14 0.01 -0.20 0.03 -0.01 -0.02 43 1 -0.19 0.02 0.17 -0.07 -0.07 0.00 0.02 0.01 -0.01 100 101 102 A A A Frequencies -- 1456.9422 1471.4788 1482.0114 Red. masses -- 2.2953 4.7737 1.3881 Frc consts -- 2.8706 6.0900 1.7963 IR Inten -- 46.9570 132.7275 9.8405 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 1 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.03 0.00 6 7 0.01 0.03 -0.05 -0.00 0.00 -0.00 -0.01 -0.01 0.03 7 7 0.02 -0.06 -0.05 0.00 -0.00 -0.00 -0.01 0.04 0.05 8 7 -0.06 0.18 0.13 0.00 0.00 0.00 0.01 -0.09 -0.07 9 7 0.00 -0.00 -0.00 0.05 0.08 -0.22 0.00 0.01 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.01 0.04 0.03 -0.00 0.00 0.00 0.01 -0.05 -0.04 12 6 0.02 -0.14 -0.04 0.00 -0.00 -0.00 -0.01 0.07 0.01 13 6 -0.02 -0.08 -0.09 -0.01 0.00 0.02 -0.01 -0.00 -0.06 14 6 -0.00 -0.03 -0.01 -0.01 -0.00 0.01 -0.02 0.00 0.00 15 6 0.00 0.02 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 17 6 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 18 6 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 0.01 -0.00 0.03 0.04 -0.07 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.01 -0.03 -0.02 0.11 0.00 0.00 -0.00 23 6 0.00 -0.01 -0.00 0.04 -0.14 -0.16 0.00 -0.00 -0.01 24 6 -0.00 0.01 0.01 -0.10 0.01 0.39 -0.00 -0.00 0.02 25 6 0.00 -0.00 -0.00 0.02 0.00 -0.09 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.03 0.02 -0.12 0.00 0.00 -0.01 27 6 0.00 -0.00 -0.00 -0.00 -0.06 0.04 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.02 0.06 0.05 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.01 0.03 -0.05 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.01 -0.06 -0.01 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 32 1 0.03 -0.17 -0.05 -0.00 -0.00 0.00 -0.02 0.14 0.03 33 1 -0.07 0.02 0.25 -0.00 0.00 0.01 0.03 -0.00 -0.12 34 1 -0.03 -0.00 -0.04 0.02 -0.01 0.03 -0.01 0.00 -0.02 35 1 -0.02 -0.04 -0.02 0.01 0.00 0.00 -0.01 -0.02 -0.01 36 1 -0.01 -0.00 0.06 -0.05 0.02 0.15 0.00 -0.00 -0.01 37 1 -0.00 0.01 0.01 -0.11 0.29 0.42 -0.00 0.01 0.02 38 1 0.00 0.00 -0.00 -0.07 -0.07 0.37 -0.00 -0.00 0.02 39 1 -0.00 0.01 0.01 -0.06 0.13 0.21 -0.00 0.01 0.01 40 1 -0.00 0.00 0.00 -0.07 -0.04 0.32 -0.00 -0.00 0.01 41 1 -0.00 0.01 0.01 -0.03 0.08 0.12 -0.00 0.00 0.00 42 1 0.50 -0.23 0.11 -0.00 0.02 -0.12 0.15 -0.15 0.72 43 1 0.04 0.54 0.42 0.00 -0.09 -0.07 0.16 0.52 0.28 103 104 105 A A A Frequencies -- 1539.7105 1541.5050 1544.7829 Red. masses -- 3.5201 2.8688 6.2937 Frc consts -- 4.9167 4.0165 8.8489 IR Inten -- 90.5386 45.1901 1350.8286 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 0.02 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 0.00 -0.01 5 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.02 6 7 0.04 -0.06 -0.14 -0.02 0.03 0.07 -0.01 0.01 0.03 7 7 0.02 -0.10 -0.06 -0.01 0.05 0.03 -0.00 0.02 0.01 8 7 0.02 -0.01 -0.10 -0.01 0.01 0.06 -0.01 0.00 0.03 9 7 -0.00 0.01 0.01 -0.01 0.00 0.02 -0.00 -0.02 0.01 10 7 0.00 -0.00 -0.01 0.01 -0.01 -0.02 -0.00 0.00 0.01 11 6 -0.05 0.18 0.14 0.03 -0.09 -0.07 0.01 -0.04 -0.03 12 6 -0.06 0.07 0.22 0.03 -0.04 -0.12 0.02 -0.02 -0.05 13 6 0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 14 6 0.00 0.01 -0.00 0.01 0.00 -0.02 0.01 0.04 0.03 15 6 -0.02 -0.05 -0.02 -0.01 -0.01 -0.01 -0.14 -0.29 -0.13 16 6 0.02 0.03 0.02 0.00 0.01 0.00 0.14 0.15 0.16 17 6 -0.00 -0.05 0.00 0.00 -0.02 0.00 -0.04 -0.31 -0.02 18 6 0.01 0.05 0.01 0.00 0.01 0.00 0.09 0.32 0.09 19 6 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.06 -0.09 -0.06 20 6 0.00 0.03 -0.00 -0.00 0.01 -0.00 0.02 0.18 -0.01 21 6 -0.02 -0.03 0.07 -0.02 -0.02 0.07 0.02 0.01 -0.05 22 6 0.02 0.02 -0.06 0.02 0.02 -0.06 -0.02 -0.02 0.05 23 6 -0.00 0.02 0.01 -0.01 0.03 0.03 0.01 -0.03 -0.03 24 6 0.01 -0.04 -0.03 0.02 -0.05 -0.08 -0.00 0.06 0.01 25 6 -0.02 0.04 0.07 -0.04 0.08 0.13 0.01 -0.01 -0.03 26 6 0.01 0.03 -0.06 0.01 0.04 -0.09 -0.01 -0.01 0.03 27 6 0.01 -0.06 -0.03 0.02 -0.10 -0.05 -0.00 0.03 0.00 28 6 -0.02 0.02 0.07 -0.03 0.03 0.13 0.01 -0.02 -0.02 29 6 0.01 0.03 -0.07 0.02 0.06 -0.12 -0.00 -0.00 0.01 30 6 0.01 -0.06 -0.02 0.02 -0.11 -0.03 -0.00 0.01 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.07 -0.48 -0.13 -0.04 0.24 0.06 -0.01 0.10 0.03 33 1 0.11 -0.32 -0.34 -0.06 0.17 0.18 -0.02 0.07 0.08 34 1 -0.04 0.03 -0.06 -0.01 0.01 -0.01 -0.25 0.20 -0.37 35 1 -0.03 -0.06 -0.04 -0.01 -0.01 -0.01 -0.15 -0.37 -0.23 36 1 0.03 -0.01 -0.11 0.03 -0.01 -0.11 -0.00 0.00 0.03 37 1 0.01 -0.02 -0.04 0.02 -0.05 -0.08 -0.01 0.02 0.04 38 1 -0.05 -0.02 0.26 -0.08 -0.04 0.42 0.02 0.01 -0.11 39 1 -0.05 0.16 0.16 -0.09 0.26 0.26 0.02 -0.05 -0.06 40 1 -0.05 -0.02 0.24 -0.09 -0.03 0.41 0.01 0.01 -0.07 41 1 -0.05 0.15 0.17 -0.09 0.26 0.29 0.01 -0.03 -0.04 42 1 0.00 -0.02 0.08 -0.03 0.02 -0.05 -0.07 0.03 -0.05 43 1 -0.06 0.09 0.15 0.02 -0.06 -0.08 0.03 -0.08 -0.08 106 107 108 A A A Frequencies -- 1564.7621 1594.0629 1607.7586 Red. masses -- 6.4117 6.2999 7.4255 Frc consts -- 9.2495 9.4318 11.3088 IR Inten -- 316.3719 13.4051 9.3458 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 -0.01 0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 4 8 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 0.00 -0.02 0.02 0.00 0.00 0.00 -0.00 -0.03 0.04 6 7 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.01 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 0.01 0.07 -0.05 0.00 0.04 -0.01 0.00 0.01 -0.00 10 7 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.01 -0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.02 -0.00 -0.02 0.00 0.00 -0.00 0.01 -0.00 -0.00 14 6 0.04 -0.00 -0.07 0.01 -0.00 -0.02 0.02 -0.01 -0.03 15 6 -0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.11 0.13 -0.12 16 6 -0.02 0.03 -0.02 -0.03 0.01 -0.03 0.25 -0.11 0.30 17 6 0.03 -0.06 0.03 0.02 -0.02 0.02 -0.19 0.23 -0.24 18 6 -0.01 0.03 -0.01 -0.01 0.00 -0.01 0.11 -0.03 0.11 19 6 0.02 -0.02 0.03 0.02 -0.01 0.02 -0.18 0.06 -0.20 20 6 -0.01 0.05 -0.02 -0.01 0.02 -0.01 0.11 -0.26 0.15 21 6 -0.12 -0.13 0.38 -0.03 -0.03 0.09 -0.03 -0.02 0.08 22 6 0.11 0.13 -0.37 0.03 0.03 -0.10 0.02 0.02 -0.06 23 6 -0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 -0.00 24 6 -0.05 -0.09 0.19 -0.02 -0.09 0.09 -0.01 -0.02 0.03 25 6 0.02 -0.11 -0.05 0.00 0.32 -0.16 0.00 0.02 -0.02 26 6 0.01 0.03 -0.05 -0.01 -0.18 0.16 0.00 -0.01 0.01 27 6 -0.00 -0.03 0.04 -0.04 0.26 0.05 -0.00 0.02 0.01 28 6 0.01 0.10 -0.10 0.02 -0.30 0.06 0.00 -0.02 -0.00 29 6 -0.02 -0.07 0.12 0.01 0.14 -0.11 -0.00 0.01 0.00 30 6 -0.01 0.10 0.01 0.03 -0.21 -0.02 0.00 -0.02 -0.00 31 6 -0.00 -0.01 0.01 -0.00 0.02 -0.01 -0.00 0.00 -0.00 32 1 -0.01 0.05 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.02 0.04 0.06 -0.00 0.00 0.01 -0.00 0.00 0.01 34 1 0.01 0.03 0.01 0.03 0.01 0.04 -0.36 -0.08 -0.45 35 1 -0.03 0.01 -0.02 -0.00 0.02 -0.00 0.02 -0.21 0.07 36 1 0.17 -0.05 -0.55 0.04 -0.01 -0.13 0.03 0.00 -0.13 37 1 -0.03 0.08 0.12 -0.02 0.08 0.08 -0.01 0.02 0.02 38 1 -0.00 0.02 0.01 0.10 -0.11 -0.40 0.01 -0.01 -0.02 39 1 0.01 -0.08 0.00 0.10 -0.22 -0.36 0.01 -0.03 -0.03 40 1 0.06 -0.01 -0.26 -0.05 0.10 0.20 -0.00 0.01 0.00 41 1 0.06 -0.14 -0.20 -0.05 0.06 0.23 -0.00 0.01 0.01 42 1 -0.05 0.02 -0.03 -0.01 0.00 -0.00 -0.03 0.01 -0.02 43 1 -0.05 -0.05 -0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 109 110 111 A A A Frequencies -- 1644.6698 2322.5548 3099.0996 Red. masses -- 5.6117 12.6818 1.0644 Frc consts -- 8.9434 40.3053 6.0231 IR Inten -- 4.5241 300.7211 11.8628 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.01 0.14 -0.19 -0.53 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 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 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.06 0.02 0.29 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.15 -0.23 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.10 -0.00 0.00 0.00 29 6 0.06 -0.02 -0.28 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.16 0.24 -0.00 0.00 0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.19 0.26 0.73 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 -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 0.01 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.01 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.06 0.14 -0.38 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.07 0.32 0.14 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.06 -0.15 0.34 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 1 0.07 -0.34 -0.15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.10 0.40 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.45 -0.53 0.59 112 113 114 A A A Frequencies -- 3125.7660 3178.4730 3198.9970 Red. masses -- 1.0883 1.1027 1.0895 Frc consts -- 6.2651 6.5637 6.5688 IR Inten -- 221.0432 0.5798 4.8508 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.05 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.05 -0.01 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 -0.04 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 -0.03 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.61 -0.47 0.63 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.05 -0.01 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 0.62 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.43 0.50 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.33 0.05 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.11 0.13 42 1 -0.00 -0.00 -0.00 0.23 0.87 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.20 0.23 -0.26 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3200.3096 3203.8334 3205.9103 Red. masses -- 1.0900 1.0887 1.0910 Frc consts -- 6.5773 6.5839 6.6067 IR Inten -- 0.4300 28.3030 4.1647 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.09 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 -0.08 -0.01 -0.00 -0.01 -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 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.02 0.02 -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 0.01 -0.07 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.00 0.02 -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 0.00 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 -0.07 -0.00 0.04 0.99 0.02 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 0.02 0.99 0.11 0.00 0.07 0.01 37 1 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 0.03 -0.24 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 0.03 0.19 -0.22 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.12 0.82 0.13 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.04 -0.26 0.30 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.01 0.05 0.01 0.00 0.01 0.00 43 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3212.0898 3215.8703 3248.2531 Red. masses -- 1.0954 1.0948 1.0976 Frc consts -- 6.6588 6.6708 6.8234 IR Inten -- 12.5916 3.6501 3.2058 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.04 -0.08 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 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 0.01 -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 0.01 -0.06 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 -0.01 -0.04 0.05 -0.00 -0.01 0.01 -0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.01 0.04 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.01 0.01 0.01 0.05 -0.06 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 -0.21 -0.41 0.88 33 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.08 0.05 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 -0.01 -0.07 0.04 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.10 0.70 0.10 -0.01 0.10 0.01 -0.00 0.00 0.00 39 1 0.06 0.44 -0.51 0.01 0.07 -0.08 0.00 0.00 -0.00 40 1 -0.01 0.05 0.01 0.06 -0.41 -0.07 0.00 -0.00 -0.00 41 1 0.01 0.09 -0.11 -0.08 -0.58 0.67 -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 -0.00 121 122 123 A A A Frequencies -- 3251.1944 3268.9459 3790.8557 Red. masses -- 1.0940 1.1006 1.0664 Frc consts -- 6.8133 6.9293 9.0293 IR Inten -- 70.1515 3.4468 74.9346 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.01 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.96 0.22 0.16 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 -0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 26 6 0.00 -0.01 -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 -0.02 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.08 0.83 -0.53 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.14 0.80 -0.57 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.10 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5880.35301******************** X -0.20430 0.69870 0.68562 Y 0.01467 -0.69813 0.71582 Z 0.97880 0.15630 0.13238 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01473 0.00278 0.00263 Rotational constants (GHZ): 0.30691 0.05801 0.05476 Zero-point vibrational energy 791267.4 (Joules/Mol) 189.11744 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.50 30.72 39.91 40.92 60.06 (Kelvin) 63.01 82.99 89.07 120.78 148.77 179.36 199.06 214.94 236.24 247.79 268.64 316.79 338.43 389.68 407.04 415.81 443.27 492.24 514.97 544.45 556.49 571.53 583.63 636.04 643.85 660.81 668.52 697.28 770.74 778.98 799.18 806.67 828.20 835.69 846.75 873.65 908.07 931.86 946.01 951.09 965.33 990.47 1030.20 1052.44 1074.44 1078.17 1132.10 1161.59 1196.90 1213.16 1220.45 1223.11 1251.88 1256.76 1269.33 1292.19 1292.96 1310.16 1324.25 1356.48 1397.93 1419.27 1426.30 1442.60 1458.55 1464.61 1481.04 1484.41 1554.60 1624.01 1647.22 1655.39 1665.07 1692.49 1731.32 1756.91 1762.03 1770.20 1773.30 1793.93 1800.99 1852.40 1881.14 1889.35 1890.50 1909.23 1927.95 1946.34 1946.99 1982.69 2010.42 2019.28 2027.62 2074.04 2096.21 2117.13 2132.28 2215.30 2217.88 2222.60 2251.34 2293.50 2313.21 2366.31 3341.64 4458.91 4497.28 4573.11 4602.64 4604.53 4609.60 4612.59 4621.48 4626.92 4673.51 4677.74 4703.28 5454.20 Zero-point correction= 0.301378 (Hartree/Particle) Thermal correction to Energy= 0.326614 Thermal correction to Enthalpy= 0.327558 Thermal correction to Gibbs Free Energy= 0.241991 Sum of electronic and zero-point Energies= -1754.833738 Sum of electronic and thermal Energies= -1754.808502 Sum of electronic and thermal Enthalpies= -1754.807558 Sum of electronic and thermal Free Energies= -1754.893125 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 204.954 96.261 180.092 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.042 Vibrational 203.176 90.299 99.046 Vibration 1 0.593 1.986 7.407 Vibration 2 0.593 1.985 6.504 Vibration 3 0.593 1.984 5.985 Vibration 4 0.593 1.984 5.935 Vibration 5 0.594 1.980 5.174 Vibration 6 0.595 1.980 5.080 Vibration 7 0.596 1.974 4.535 Vibration 8 0.597 1.972 4.395 Vibration 9 0.601 1.960 3.796 Vibration 10 0.605 1.946 3.389 Vibration 11 0.610 1.928 3.027 Vibration 12 0.614 1.915 2.827 Vibration 13 0.618 1.903 2.680 Vibration 14 0.623 1.886 2.501 Vibration 15 0.626 1.877 2.411 Vibration 16 0.632 1.858 2.260 Vibration 17 0.647 1.810 1.958 Vibration 18 0.655 1.787 1.839 Vibration 19 0.675 1.727 1.591 Vibration 20 0.682 1.705 1.516 Vibration 21 0.686 1.694 1.480 Vibration 22 0.698 1.658 1.373 Vibration 23 0.721 1.591 1.202 Vibration 24 0.733 1.559 1.131 Vibration 25 0.749 1.516 1.046 Vibration 26 0.755 1.498 1.013 Vibration 27 0.764 1.476 0.973 Vibration 28 0.771 1.458 0.942 Vibration 29 0.802 1.378 0.820 Vibration 30 0.807 1.366 0.803 Vibration 31 0.817 1.340 0.768 Vibration 32 0.822 1.328 0.753 Vibration 33 0.841 1.284 0.698 Vibration 34 0.891 1.171 0.575 Vibration 35 0.897 1.158 0.562 Vibration 36 0.911 1.128 0.533 Vibration 37 0.916 1.116 0.523 Vibration 38 0.932 1.084 0.494 Vibration 39 0.938 1.073 0.484 Vibration 40 0.946 1.056 0.470 Vibration 41 0.966 1.017 0.437 Q Log10(Q) Ln(Q) Total Bot 0.492036-111 -111.308003 -256.296148 Total V=0 0.207039D+28 27.316052 62.897534 Vib (Bot) 0.521212-127 -127.282985 -293.079904 Vib (Bot) 1 0.152836D+02 1.184225 2.726778 Vib (Bot) 2 0.969990D+01 0.986767 2.272116 Vib (Bot) 3 0.746522D+01 0.873042 2.010254 Vib (Bot) 4 0.728083D+01 0.862181 1.985245 Vib (Bot) 5 0.495550D+01 0.695087 1.600498 Vib (Bot) 6 0.472287D+01 0.674206 1.552417 Vib (Bot) 7 0.358085D+01 0.553987 1.275601 Vib (Bot) 8 0.333485D+01 0.523077 1.204429 Vib (Bot) 9 0.245165D+01 0.389458 0.896760 Vib (Bot) 10 0.198345D+01 0.297421 0.684837 Vib (Bot) 11 0.163752D+01 0.214187 0.493184 Vib (Bot) 12 0.147036D+01 0.167423 0.385505 Vib (Bot) 13 0.135756D+01 0.132759 0.305688 Vib (Bot) 14 0.122962D+01 0.089770 0.206703 Vib (Bot) 15 0.116930D+01 0.067925 0.156402 Vib (Bot) 16 0.107318D+01 0.030675 0.070631 Vib (Bot) 17 0.898288D+00 -0.046584 -0.107264 Vib (Bot) 18 0.835409D+00 -0.078101 -0.179834 Vib (Bot) 19 0.713250D+00 -0.146759 -0.337924 Vib (Bot) 20 0.678555D+00 -0.168415 -0.387790 Vib (Bot) 21 0.662056D+00 -0.179105 -0.412405 Vib (Bot) 22 0.614439D+00 -0.211521 -0.487046 Vib (Bot) 23 0.542011D+00 -0.265992 -0.612469 Vib (Bot) 24 0.512798D+00 -0.290054 -0.667874 Vib (Bot) 25 0.478332D+00 -0.320271 -0.737451 Vib (Bot) 26 0.465237D+00 -0.332326 -0.765209 Vib (Bot) 27 0.449599D+00 -0.347175 -0.799400 Vib (Bot) 28 0.437572D+00 -0.358951 -0.826515 Vib (Bot) 29 0.390400D+00 -0.408490 -0.940584 Vib (Bot) 30 0.383994D+00 -0.415676 -0.957129 Vib (Bot) 31 0.370551D+00 -0.431152 -0.992765 Vib (Bot) 32 0.364651D+00 -0.438123 -1.008815 Vib (Bot) 33 0.343723D+00 -0.463792 -1.067921 Vib (Bot) 34 0.296959D+00 -0.527303 -1.214160 Vib (Bot) 35 0.292234D+00 -0.534269 -1.230201 Vib (Bot) 36 0.281044D+00 -0.551226 -1.269245 Vib (Bot) 37 0.277034D+00 -0.557468 -1.283617 Vib (Bot) 38 0.265882D+00 -0.575311 -1.324702 Vib (Bot) 39 0.262133D+00 -0.581479 -1.338904 Vib (Bot) 40 0.256711D+00 -0.590555 -1.359804 Vib (Bot) 41 0.244081D+00 -0.612467 -1.410257 Vib (V=0) 0.219316D+12 11.341070 26.113778 Vib (V=0) 1 0.157917D+02 1.198430 2.759487 Vib (V=0) 2 0.102128D+02 1.009144 2.323640 Vib (V=0) 3 0.798194D+01 0.902109 2.077182 Vib (V=0) 4 0.779798D+01 0.891982 2.053865 Vib (V=0) 5 0.548066D+01 0.738833 1.701225 Vib (V=0) 6 0.524927D+01 0.720099 1.658088 Vib (V=0) 7 0.411559D+01 0.614432 1.414783 Vib (V=0) 8 0.387213D+01 0.587950 1.353804 Vib (V=0) 9 0.300211D+01 0.477427 1.099317 Vib (V=0) 10 0.254550D+01 0.405773 0.934327 Vib (V=0) 11 0.221216D+01 0.344816 0.793968 Vib (V=0) 12 0.205304D+01 0.312398 0.719324 Vib (V=0) 13 0.194671D+01 0.289301 0.666140 Vib (V=0) 14 0.182739D+01 0.261831 0.602888 Vib (V=0) 15 0.177171D+01 0.248393 0.571947 Vib (V=0) 16 0.168394D+01 0.226328 0.521139 Vib (V=0) 17 0.152807D+01 0.184142 0.424004 Vib (V=0) 18 0.147361D+01 0.168381 0.387712 Vib (V=0) 19 0.137105D+01 0.137053 0.315576 Vib (V=0) 20 0.134287D+01 0.128035 0.294812 Vib (V=0) 21 0.132965D+01 0.123737 0.284915 Vib (V=0) 22 0.129217D+01 0.111320 0.256324 Vib (V=0) 23 0.123741D+01 0.092514 0.213022 Vib (V=0) 24 0.121621D+01 0.085010 0.195742 Vib (V=0) 25 0.119195D+01 0.076260 0.175595 Vib (V=0) 26 0.118297D+01 0.072973 0.168027 Vib (V=0) 27 0.117241D+01 0.069081 0.159064 Vib (V=0) 28 0.116443D+01 0.066114 0.152233 Vib (V=0) 29 0.113436D+01 0.054751 0.126068 Vib (V=0) 30 0.113044D+01 0.053246 0.122605 Vib (V=0) 31 0.112234D+01 0.050125 0.115416 Vib (V=0) 32 0.111885D+01 0.048770 0.112298 Vib (V=0) 33 0.110675D+01 0.044049 0.101428 Vib (V=0) 34 0.108154D+01 0.034041 0.078383 Vib (V=0) 35 0.107914D+01 0.033077 0.076162 Vib (V=0) 36 0.107357D+01 0.030831 0.070992 Vib (V=0) 37 0.107162D+01 0.030040 0.069170 Vib (V=0) 38 0.106630D+01 0.027879 0.064193 Vib (V=0) 39 0.106455D+01 0.027165 0.062550 Vib (V=0) 40 0.106205D+01 0.026145 0.060201 Vib (V=0) 41 0.105639D+01 0.023826 0.054862 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277959D+08 7.443980 17.140398 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006147 -0.000010279 0.000010389 2 9 -0.000000604 0.000002914 0.000001904 3 9 0.000014952 0.000011738 0.000017965 4 8 -0.000003133 -0.000017088 -0.000004708 5 1 -0.000003323 0.000002058 0.000002423 6 7 0.000006183 0.000002282 0.000006065 7 7 0.000008347 -0.000004642 -0.000001610 8 7 -0.000006672 -0.000002377 0.000009804 9 7 0.000000874 -0.000012995 -0.000010298 10 7 -0.000000314 -0.000001596 0.000008812 11 6 -0.000008988 0.000007325 -0.000012743 12 6 -0.000005384 -0.000003605 -0.000013754 13 6 -0.000012466 -0.000005583 0.000003179 14 6 0.000022094 0.000017612 -0.000013239 15 6 0.000000440 -0.000012526 0.000008757 16 6 -0.000001540 0.000015269 -0.000002976 17 6 -0.000003469 -0.000009800 -0.000006747 18 6 0.000003118 0.000025909 0.000008281 19 6 0.000012427 -0.000013777 0.000014737 20 6 -0.000027004 0.000010675 -0.000035732 21 6 -0.000008223 -0.000003253 0.000012563 22 6 0.000001416 0.000024335 -0.000000618 23 6 0.000002011 0.000004110 -0.000008905 24 6 0.000000245 -0.000005194 -0.000000151 25 6 -0.000001347 -0.000005757 0.000006602 26 6 0.000001238 -0.000005692 -0.000005772 27 6 -0.000000441 -0.000004579 0.000006530 28 6 -0.000000428 -0.000003030 0.000005142 29 6 0.000001799 0.000003187 -0.000001325 30 6 0.000002547 -0.000000331 0.000002109 31 6 0.000008159 -0.000008167 -0.000010789 32 1 -0.000001145 0.000001202 0.000000236 33 1 -0.000003746 0.000004432 0.000000556 34 1 -0.000000468 0.000005112 0.000004140 35 1 0.000000798 0.000000349 0.000002123 36 1 0.000001054 -0.000000040 -0.000003681 37 1 -0.000000912 -0.000000023 -0.000001739 38 1 -0.000001535 0.000000669 0.000000764 39 1 0.000000534 -0.000002346 -0.000002983 40 1 0.000003827 -0.000004436 0.000000825 41 1 0.000001897 -0.000001826 0.000002159 42 1 0.000002967 -0.000002316 -0.000000355 43 1 0.000000364 0.000002083 0.000002061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035732 RMS 0.000008537 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023703 RMS 0.000003932 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 --- 0.00151 0.00234 0.00265 0.00489 0.00565 Eigenvalues --- 0.00807 0.00888 0.01238 0.01474 0.01551 Eigenvalues --- 0.01570 0.01687 0.01720 0.01791 0.01904 Eigenvalues --- 0.02041 0.02251 0.02293 0.02296 0.02332 Eigenvalues --- 0.02430 0.02518 0.02652 0.02764 0.02771 Eigenvalues --- 0.02827 0.02887 0.03162 0.03330 0.03567 Eigenvalues --- 0.03639 0.04223 0.04295 0.04721 0.05131 Eigenvalues --- 0.05770 0.05802 0.06292 0.06429 0.06979 Eigenvalues --- 0.07239 0.08301 0.08357 0.09830 0.10826 Eigenvalues --- 0.10958 0.11065 0.11278 0.11604 0.11700 Eigenvalues --- 0.11764 0.11977 0.11985 0.12562 0.12755 Eigenvalues --- 0.13065 0.15137 0.15849 0.15927 0.16043 Eigenvalues --- 0.17245 0.17487 0.17593 0.17761 0.19070 Eigenvalues --- 0.19223 0.19402 0.19538 0.20276 0.20780 Eigenvalues --- 0.21506 0.22400 0.23318 0.23372 0.23902 Eigenvalues --- 0.25330 0.26142 0.26579 0.26630 0.27529 Eigenvalues --- 0.29047 0.29156 0.30726 0.32973 0.33118 Eigenvalues --- 0.33708 0.34293 0.34859 0.35211 0.35354 Eigenvalues --- 0.35736 0.35830 0.36095 0.36319 0.36389 Eigenvalues --- 0.36497 0.36604 0.36796 0.36887 0.37307 Eigenvalues --- 0.37375 0.37606 0.37793 0.38381 0.41237 Eigenvalues --- 0.41564 0.41581 0.42057 0.42957 0.44033 Eigenvalues --- 0.45221 0.45327 0.46075 0.46268 0.48164 Eigenvalues --- 0.50640 0.50723 0.51375 0.51772 0.52360 Eigenvalues --- 0.54797 0.59527 1.21703 Angle between quadratic step and forces= 76.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042908 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37627 0.00001 0.00000 0.00009 0.00009 3.37637 R2 3.16960 -0.00001 0.00000 -0.00004 -0.00004 3.16955 R3 2.59039 -0.00000 0.00000 -0.00001 -0.00001 2.59038 R4 2.64791 0.00002 0.00000 0.00011 0.00011 2.64802 R5 1.82477 0.00000 0.00000 0.00001 0.00001 1.82478 R6 2.68052 0.00002 0.00000 0.00007 0.00007 2.68060 R7 2.57675 0.00000 0.00000 0.00001 0.00001 2.57676 R8 2.49982 0.00000 0.00000 -0.00001 -0.00001 2.49981 R9 2.57475 0.00001 0.00000 0.00001 0.00001 2.57476 R10 2.49547 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R11 2.55076 0.00000 0.00000 0.00001 0.00001 2.55077 R12 2.74056 0.00000 0.00000 0.00002 0.00002 2.74058 R13 2.54969 -0.00001 0.00000 -0.00004 -0.00004 2.54966 R14 2.51394 0.00000 0.00000 0.00001 0.00001 2.51394 R15 2.18472 0.00001 0.00000 0.00001 0.00001 2.18473 R16 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R17 2.03722 -0.00000 0.00000 -0.00001 -0.00001 2.03722 R18 2.95422 -0.00001 0.00000 -0.00010 -0.00010 2.95413 R19 2.05157 -0.00000 0.00000 -0.00000 -0.00000 2.05157 R20 2.06014 0.00000 0.00000 0.00000 0.00000 2.06015 R21 2.95431 0.00000 0.00000 -0.00001 -0.00001 2.95430 R22 2.81423 0.00001 0.00000 0.00004 0.00004 2.81428 R23 2.64695 -0.00001 0.00000 -0.00002 -0.00002 2.64694 R24 2.64102 0.00001 0.00000 0.00002 0.00002 2.64105 R25 2.61717 -0.00000 0.00000 -0.00000 -0.00000 2.61717 R26 2.04352 -0.00000 0.00000 -0.00001 -0.00001 2.04351 R27 2.62817 0.00001 0.00000 0.00003 0.00003 2.62820 R28 2.63893 -0.00000 0.00000 -0.00001 -0.00001 2.63892 R29 2.05566 -0.00000 0.00000 -0.00001 -0.00001 2.05566 R30 2.58698 -0.00002 0.00000 -0.00008 -0.00008 2.58690 R31 2.59617 -0.00000 0.00000 -0.00001 -0.00001 2.59616 R32 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R33 2.68160 -0.00001 0.00000 -0.00001 -0.00001 2.68159 R34 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R35 2.78487 0.00001 0.00000 0.00001 0.00001 2.78489 R36 2.65124 -0.00000 0.00000 -0.00000 -0.00000 2.65123 R37 2.65329 0.00000 0.00000 0.00001 0.00001 2.65330 R38 2.62166 0.00000 0.00000 0.00001 0.00001 2.62167 R39 2.04478 -0.00000 0.00000 -0.00001 -0.00001 2.04477 R40 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R41 2.04504 -0.00000 0.00000 -0.00001 -0.00001 2.04503 R42 2.65270 0.00000 0.00000 0.00001 0.00001 2.65271 R43 2.70201 -0.00001 0.00000 -0.00002 -0.00002 2.70199 R44 2.61829 -0.00000 0.00000 -0.00001 -0.00001 2.61828 R45 2.04547 -0.00000 0.00000 -0.00001 -0.00001 2.04547 R46 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04391 A1 1.55096 0.00000 0.00000 -0.00000 -0.00000 1.55095 A2 1.92554 -0.00000 0.00000 -0.00003 -0.00003 1.92550 A3 1.79591 0.00000 0.00000 0.00001 0.00001 1.79592 A4 1.79288 0.00001 0.00000 0.00002 0.00002 1.79290 A5 1.90884 -0.00001 0.00000 -0.00002 -0.00002 1.90882 A6 2.11811 -0.00000 0.00000 -0.00003 -0.00003 2.11807 A7 2.25621 0.00001 0.00000 0.00005 0.00005 2.25626 A8 1.96704 0.00001 0.00000 0.00004 0.00004 1.96708 A9 2.00247 -0.00001 0.00000 -0.00002 -0.00002 2.00246 A10 2.15459 0.00000 0.00000 0.00001 0.00001 2.15460 A11 2.12610 0.00000 0.00000 0.00001 0.00001 2.12610 A12 1.92466 0.00000 0.00000 0.00001 0.00001 1.92467 A13 2.21318 0.00000 0.00000 0.00005 0.00005 2.21323 A14 2.14533 -0.00001 0.00000 -0.00005 -0.00005 2.14528 A15 1.96477 -0.00000 0.00000 0.00000 0.00000 1.96477 A16 1.87986 -0.00000 0.00000 -0.00007 -0.00007 1.87979 A17 1.89904 0.00000 0.00000 0.00006 0.00006 1.89910 A18 1.92868 0.00000 0.00000 0.00002 0.00002 1.92870 A19 1.88128 -0.00000 0.00000 0.00003 0.00003 1.88130 A20 1.90972 -0.00000 0.00000 -0.00004 -0.00004 1.90968 A21 1.82714 -0.00000 0.00000 -0.00001 -0.00001 1.82713 A22 1.96221 0.00000 0.00000 -0.00003 -0.00003 1.96218 A23 1.94542 -0.00000 0.00000 0.00001 0.00001 1.94543 A24 1.95299 0.00000 0.00000 0.00003 0.00003 1.95302 A25 1.90905 0.00000 0.00000 0.00006 0.00006 1.90911 A26 1.86789 -0.00001 0.00000 -0.00006 -0.00006 1.86784 A27 2.09663 -0.00000 0.00000 0.00001 0.00001 2.09664 A28 2.14584 0.00001 0.00000 0.00003 0.00003 2.14587 A29 2.04029 -0.00001 0.00000 -0.00004 -0.00004 2.04025 A30 2.06679 0.00001 0.00000 0.00004 0.00004 2.06683 A31 2.14633 -0.00001 0.00000 -0.00008 -0.00008 2.14625 A32 2.06920 0.00000 0.00000 0.00004 0.00004 2.06924 A33 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 A34 2.08386 0.00001 0.00000 0.00003 0.00003 2.08389 A35 2.14519 -0.00001 0.00000 -0.00003 -0.00003 2.14516 A36 2.08684 -0.00000 0.00000 -0.00002 -0.00002 2.08682 A37 2.06214 -0.00000 0.00000 -0.00003 -0.00003 2.06211 A38 2.13379 0.00001 0.00000 0.00005 0.00005 2.13384 A39 2.03212 0.00000 0.00000 0.00003 0.00003 2.03214 A40 2.02660 -0.00000 0.00000 -0.00003 -0.00003 2.02657 A41 2.06252 -0.00000 0.00000 0.00001 0.00001 2.06253 A42 2.19353 0.00000 0.00000 0.00002 0.00002 2.19355 A43 2.23760 0.00000 0.00000 0.00003 0.00003 2.23763 A44 2.03732 -0.00001 0.00000 -0.00006 -0.00006 2.03726 A45 2.00824 0.00000 0.00000 0.00003 0.00003 2.00827 A46 1.95941 -0.00001 0.00000 -0.00004 -0.00004 1.95938 A47 2.19520 0.00000 0.00000 -0.00002 -0.00002 2.19518 A48 2.12747 0.00001 0.00000 0.00006 0.00006 2.12752 A49 1.95967 0.00000 0.00000 0.00002 0.00002 1.95969 A50 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A51 2.22698 -0.00000 0.00000 -0.00002 -0.00002 2.22696 A52 1.98764 -0.00000 0.00000 -0.00002 -0.00002 1.98762 A53 2.11406 0.00000 0.00000 0.00002 0.00002 2.11408 A54 2.18144 -0.00000 0.00000 -0.00000 -0.00000 2.18144 A55 2.11825 0.00000 0.00000 0.00002 0.00002 2.11827 A56 2.08510 -0.00000 0.00000 -0.00002 -0.00002 2.08508 A57 2.07984 0.00000 0.00000 -0.00000 -0.00000 2.07984 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10528 A59 2.11132 0.00000 0.00000 0.00002 0.00002 2.11134 A60 2.06656 -0.00000 0.00000 -0.00002 -0.00002 2.06654 A61 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A62 2.09714 -0.00000 0.00000 -0.00001 -0.00001 2.09713 A63 2.09628 0.00000 0.00000 0.00001 0.00001 2.09629 A64 2.09617 0.00000 0.00000 0.00000 0.00000 2.09617 A65 2.09332 -0.00000 0.00000 -0.00001 -0.00001 2.09332 A66 2.09369 0.00000 0.00000 0.00000 0.00000 2.09370 A67 2.08979 -0.00000 0.00000 -0.00001 -0.00001 2.08979 A68 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 A69 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A70 2.10552 0.00000 0.00000 0.00001 0.00001 2.10553 A71 2.08517 -0.00000 0.00000 -0.00000 -0.00000 2.08517 A72 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A73 3.14244 -0.00000 0.00000 -0.00001 -0.00001 3.14244 A74 3.14156 -0.00000 0.00000 -0.00004 -0.00004 3.14152 D1 -0.00817 -0.00000 0.00000 -0.00003 -0.00003 -0.00820 D2 3.08338 -0.00000 0.00000 -0.00006 -0.00006 3.08332 D3 0.00303 0.00000 0.00000 0.00003 0.00003 0.00307 D4 3.13910 0.00000 0.00000 0.00006 0.00006 3.13917 D5 -2.81374 -0.00000 0.00000 -0.00060 -0.00060 -2.81433 D6 -0.68990 0.00000 0.00000 -0.00058 -0.00058 -0.69048 D7 1.40746 -0.00001 0.00000 -0.00066 -0.00066 1.40680 D8 0.00191 0.00001 0.00000 0.00007 0.00007 0.00199 D9 3.13587 0.00000 0.00000 0.00001 0.00001 3.13588 D10 -0.00215 -0.00000 0.00000 -0.00005 -0.00005 -0.00220 D11 -3.14047 -0.00000 0.00000 -0.00002 -0.00002 -3.14050 D12 -0.00053 0.00000 0.00000 0.00003 0.00003 -0.00050 D13 -3.13448 0.00000 0.00000 -0.00004 -0.00004 -3.13452 D14 -0.00087 -0.00000 0.00000 -0.00006 -0.00006 -0.00094 D15 -3.13497 0.00000 0.00000 -0.00000 -0.00000 -3.13497 D16 0.00178 0.00000 0.00000 0.00001 0.00001 0.00180 D17 3.14026 -0.00000 0.00000 -0.00001 -0.00001 3.14025 D18 3.13494 0.00000 0.00000 0.00010 0.00010 3.13503 D19 -0.00977 -0.00000 0.00000 0.00007 0.00007 -0.00970 D20 1.75626 0.00000 0.00000 0.00047 0.00047 1.75673 D21 -0.37426 0.00000 0.00000 0.00049 0.00049 -0.37376 D22 -2.44278 0.00000 0.00000 0.00055 0.00055 -2.44223 D23 -1.37601 0.00000 0.00000 0.00038 0.00038 -1.37563 D24 2.77666 -0.00000 0.00000 0.00040 0.00040 2.77706 D25 0.70813 0.00000 0.00000 0.00046 0.00046 0.70859 D26 0.01132 0.00000 0.00000 0.00002 0.00002 0.01134 D27 -3.08245 0.00000 0.00000 0.00005 0.00005 -3.08240 D28 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D29 3.14149 -0.00000 0.00000 -0.00002 -0.00002 3.14148 D30 1.14406 0.00000 0.00000 0.00019 0.00019 1.14425 D31 -0.98582 0.00000 0.00000 0.00022 0.00022 -0.98561 D32 -3.05256 0.00000 0.00000 0.00023 0.00023 -3.05233 D33 -3.03646 0.00000 0.00000 0.00013 0.00013 -3.03634 D34 1.11684 -0.00000 0.00000 0.00015 0.00015 1.11699 D35 -0.94989 0.00000 0.00000 0.00016 0.00016 -0.94973 D36 -0.95038 -0.00000 0.00000 0.00010 0.00010 -0.95028 D37 -3.08026 -0.00000 0.00000 0.00012 0.00012 -3.08014 D38 1.13619 0.00000 0.00000 0.00013 0.00013 1.13632 D39 -0.02443 -0.00000 0.00000 0.00002 0.00002 -0.02440 D40 -3.13375 -0.00000 0.00000 0.00004 0.00004 -3.13371 D41 2.02607 -0.00000 0.00000 0.00001 0.00001 2.02608 D42 -1.08326 -0.00000 0.00000 0.00003 0.00003 -1.08323 D43 -2.16607 0.00000 0.00000 0.00007 0.00007 -2.16600 D44 1.00778 0.00000 0.00000 0.00009 0.00009 1.00787 D45 0.11266 0.00000 0.00000 0.00024 0.00024 0.11291 D46 -3.03688 0.00000 0.00000 0.00027 0.00027 -3.03661 D47 -1.89944 0.00000 0.00000 0.00022 0.00022 -1.89922 D48 1.23421 0.00000 0.00000 0.00024 0.00024 1.23445 D49 2.26473 -0.00000 0.00000 0.00018 0.00018 2.26491 D50 -0.88481 -0.00000 0.00000 0.00020 0.00020 -0.88461 D51 -3.12551 -0.00000 0.00000 0.00002 0.00002 -3.12549 D52 -0.02937 0.00000 0.00000 0.00010 0.00010 -0.02927 D53 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01427 D54 3.08187 0.00000 0.00000 0.00008 0.00008 3.08194 D55 0.04907 -0.00000 0.00000 -0.00008 -0.00008 0.04900 D56 -3.12846 0.00000 0.00000 -0.00001 -0.00001 -3.12847 D57 -3.06123 -0.00000 0.00000 -0.00006 -0.00006 -3.06129 D58 0.04442 0.00000 0.00000 0.00001 0.00001 0.04443 D59 3.13649 0.00000 0.00000 0.00002 0.00002 3.13652 D60 -0.03418 -0.00000 0.00000 -0.00002 -0.00002 -0.03420 D61 0.03831 -0.00000 0.00000 -0.00004 -0.00004 0.03826 D62 -3.13236 -0.00000 0.00000 -0.00009 -0.00009 -3.13245 D63 -3.11515 -0.00000 0.00000 -0.00001 -0.00001 -3.11517 D64 0.05697 -0.00000 0.00000 -0.00001 -0.00001 0.05696 D65 0.05599 0.00000 0.00000 0.00004 0.00004 0.05603 D66 -3.05507 0.00000 0.00000 0.00004 0.00004 -3.05503 D67 -0.02642 -0.00000 0.00000 -0.00003 -0.00003 -0.02645 D68 3.08334 -0.00000 0.00000 -0.00003 -0.00003 3.08331 D69 3.08138 0.00000 0.00000 0.00007 0.00007 3.08145 D70 -0.02360 -0.00000 0.00000 0.00001 0.00001 -0.02360 D71 0.05528 0.00000 0.00000 0.00007 0.00007 0.05535 D72 -3.14087 0.00000 0.00000 0.00004 0.00004 -3.14082 D73 -3.07847 -0.00000 0.00000 0.00005 0.00005 -3.07842 D74 0.00856 -0.00000 0.00000 0.00002 0.00002 0.00858 D75 0.00271 -0.00000 0.00000 -0.00002 -0.00002 0.00269 D76 3.13486 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D77 -3.13285 -0.00000 0.00000 -0.00006 -0.00006 -3.13291 D78 -0.00070 -0.00000 0.00000 -0.00004 -0.00004 -0.00075 D79 -3.03896 -0.00000 0.00000 -0.00069 -0.00069 -3.03965 D80 0.10094 -0.00000 0.00000 -0.00067 -0.00067 0.10027 D81 0.11272 -0.00000 0.00000 -0.00070 -0.00070 0.11202 D82 -3.03056 -0.00000 0.00000 -0.00069 -0.00069 -3.03125 D83 3.14107 0.00000 0.00000 0.00003 0.00003 3.14110 D84 0.00667 -0.00000 0.00000 -0.00001 -0.00001 0.00666 D85 0.00116 0.00000 0.00000 0.00002 0.00002 0.00117 D86 -3.13325 0.00000 0.00000 -0.00002 -0.00002 -3.13327 D87 3.14079 -0.00000 0.00000 -0.00002 -0.00002 3.14076 D88 0.00193 0.00000 0.00000 -0.00003 -0.00003 0.00191 D89 -0.00246 -0.00000 0.00000 -0.00001 -0.00001 -0.00246 D90 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D91 0.00059 -0.00000 0.00000 -0.00001 -0.00001 0.00058 D92 -3.13930 -0.00000 0.00000 -0.00002 -0.00002 -3.13933 D93 3.13517 0.00000 0.00000 0.00003 0.00003 3.13520 D94 -0.00472 -0.00000 0.00000 0.00001 0.00001 -0.00470 D95 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D96 3.14061 0.00000 0.00000 -0.00001 -0.00001 3.14061 D97 3.13882 0.00000 0.00000 0.00001 0.00001 3.13882 D98 -0.00268 0.00000 0.00000 0.00001 0.00001 -0.00267 D99 -0.00020 -0.00000 0.00000 0.00001 0.00001 -0.00019 D100 3.14115 0.00000 0.00000 0.00002 0.00002 3.14117 D101 3.14129 -0.00000 0.00000 0.00001 0.00001 3.14131 D102 -0.00054 0.00000 0.00000 0.00002 0.00002 -0.00052 D103 0.00198 0.00000 0.00000 -0.00001 -0.00001 0.00198 D104 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13937 -0.00000 0.00000 -0.00002 -0.00002 -3.13939 D106 -0.00053 -0.00000 0.00000 -0.00001 -0.00001 -0.00054 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001896 0.001800 NO RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-1.536292D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7867 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6773 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3708 -DE/DX = 0.0 ! ! R4 R(3,20) 1.4013 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9656 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4185 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3636 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3228 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3625 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3205 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3498 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4503 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3492 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3303 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1561 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0795 -DE/DX = 0.0 ! ! R17 R(12,33) 1.078 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5633 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0856 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0902 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5633 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4893 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4007 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3976 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3849 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3908 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3965 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0878 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3689 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3738 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0835 -DE/DX = 0.0 ! ! R33 R(23,24) 1.419 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0797 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4737 -DE/DX = 0.0 ! ! R36 R(25,26) 1.403 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4041 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3873 -DE/DX = 0.0 ! ! R39 R(26,38) 1.082 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4019 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0822 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4038 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3855 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0824 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0816 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8629 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.3232 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8989 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7257 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3675 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.3566 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2742 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.7052 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7324 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.4494 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8167 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2754 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8088 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9155 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.573 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.704 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8103 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.5061 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7908 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4165 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.6867 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.4248 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.4647 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.8999 -DE/DX = 0.0 ! ! A25 A(13,14,21) 109.3841 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.0191 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1285 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.9494 -DE/DX = 0.0 ! ! A29 A(16,15,20) 116.8978 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.4208 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.9708 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5588 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.6722 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.3982 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.9088 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.5659 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.15 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.2599 -DE/DX = 0.0 ! ! A39 A(18,19,20) 116.4333 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.1141 -DE/DX = 0.0 ! ! A41 A(3,20,19) 118.174 -DE/DX = 0.0 ! ! A42 A(15,20,19) 125.6813 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2066 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7265 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0655 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2639 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7745 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.898 -DE/DX = 0.0 ! ! A49 A(1,23,24) 112.2821 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.1219 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.5951 -DE/DX = 0.0 ! ! A52 A(9,24,23) 113.8824 -DE/DX = 0.0 ! ! A53 A(9,24,25) 121.128 -DE/DX = 0.0 ! ! A54 A(23,24,25) 124.9874 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.3677 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4663 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1659 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6239 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.9707 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4042 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7345 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.1569 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.1086 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1018 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9382 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.96 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.736 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0311 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2329 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6378 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.4715 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.8905 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0484 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.996 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4697 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6613 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1756 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.8611 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -161.2494 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.5617 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 80.6035 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1139 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6728 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1259 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.9372 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0288 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.5949 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0538 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6208 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1029 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.9229 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.6242 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.5558 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.6534 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.415 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.9296 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.8177 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.1138 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 40.5993 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6498 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6086 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5239 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9933 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.5607 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.471 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.8857 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.9693 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.9989 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.4158 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.4471 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.4788 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.1065 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.3981 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.5484 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 116.0858 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0644 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.1029 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.7468 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.4691 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.985 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -108.8172 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.7287 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.7696 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.6845 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -179.0774 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.6771 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.8179 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 176.5824 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.8073 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.2483 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -175.3987 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.5456 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7093 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -1.9595 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.1924 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.4764 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.486 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.2634 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.2104 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -175.0403 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.5155 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.6605 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 176.554 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.3521 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.1716 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.956 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.3807 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4918 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.154 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6137 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.5026 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0429 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -174.159 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 5.7451 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.4181 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.6777 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9717 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3814 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0673 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.523 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9525 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.1092 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1412 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) -179.9846 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) 0.0331 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8702 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6337 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2695 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.062 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9435 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8414 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1531 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) -0.0109 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9759 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9836 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0296 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1132 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9559 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8736 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0309 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.799528D+01 0.203220D+02 0.677868D+02 x 0.399893D+00 0.101643D+01 0.339043D+01 y -0.588421D+01 -0.149562D+02 -0.498884D+02 z 0.539822D+01 0.137209D+02 0.457680D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.797492D+03 0.118176D+03 0.131489D+03 aniso 0.120234D+04 0.178169D+03 0.198240D+03 xx 0.307678D+03 0.455931D+02 0.507292D+02 yx -0.759295D+02 -0.112516D+02 -0.125191D+02 yy 0.700860D+03 0.103857D+03 0.115556D+03 zx 0.242565D+02 0.359444D+01 0.399935D+01 zy -0.423009D+03 -0.626835D+02 -0.697448D+02 zz 0.138394D+04 0.205078D+03 0.228180D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.47344863 17.65484348 2.59050800 9 -0.57732689 11.46313758 -8.63683738 9 5.44837509 19.79723662 -7.77090897 8 4.76409231 14.67122613 -1.59063156 1 3.01041197 14.16683757 -1.59081221 7 10.14578956 10.31657463 -5.68313687 7 9.46200347 14.09544361 -7.55407078 7 8.96130290 14.23423987 -5.03229349 7 2.97780289 22.13571027 0.56566576 7 -1.12206738 33.91026291 7.75697058 6 10.16064279 11.71757688 -7.84568947 6 9.38057111 11.95808035 -3.96005467 6 8.09924232 16.56437553 -3.87558186 6 5.18121246 16.59005281 -3.41527251 6 3.66819376 16.12191559 -5.90917807 6 2.16181280 13.96030469 -6.16338856 6 0.87915197 13.59377661 -8.41505639 6 0.96232514 15.31214143 -10.40190493 6 2.49058659 17.45469104 -10.20736384 6 3.78746043 17.74646688 -7.98802641 6 4.41083043 19.11743288 -2.44637344 6 3.62553801 19.74871099 -0.05369667 6 2.57265552 20.10015297 4.39477127 6 2.40228900 22.38424787 3.00018485 6 1.64479111 24.84727258 4.05622710 6 1.25897698 25.17301907 6.65893822 6 0.54722445 27.50522429 7.62191880 6 0.20850844 29.55675820 5.98027025 6 0.59071922 29.25159517 3.37304576 6 1.30417349 26.91568119 2.42969271 6 -0.52718423 31.96354999 6.96361259 1 10.70863817 10.97293304 -9.66412405 1 9.11339110 11.60490928 -1.97154607 1 2.01679580 12.52873798 -4.71233030 1 -0.22279576 14.95517290 -12.04318607 1 4.48240117 20.67398692 -3.77472983 1 2.18797853 19.82155679 6.37908709 1 1.52008538 23.62049262 7.96377777 1 0.25734958 27.74147616 9.63247440 1 0.32783272 30.83685528 2.10742200 1 1.59863240 26.67491753 0.42147819 1 8.64623292 18.11175044 -5.10658658 1 9.02653849 16.78173689 -2.04881675 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.799528D+01 0.203220D+02 0.677868D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.799528D+01 0.203220D+02 0.677868D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.797492D+03 0.118176D+03 0.131489D+03 aniso 0.120234D+04 0.178169D+03 0.198240D+03 xx 0.305735D+03 0.453052D+02 0.504089D+02 yx -0.598356D+02 -0.886672D+01 -0.986556D+01 yy 0.647858D+03 0.960027D+02 0.106817D+03 zx 0.745633D+01 0.110491D+01 0.122938D+01 zy 0.374758D+03 0.555334D+02 0.617892D+02 zz 0.143888D+04 0.213220D+03 0.237240D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\26-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,2.1091790766,5.3 533134636,7.709355669\F,-0.4003531406,7.4616233339,1.3938006807\F,2.90 33768493,10.1787065234,4.7894419336\O,2.6457812129,5.9283118086,5.0193 48181\H,1.7132895706,5.7273801163,4.8692632596\N,5.3304463045,6.025425 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