Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_opt_acetonitrile.com Output=isavuconazole_2113413_B3LYP_6311Gdp_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-20408.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= 20410. 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 24-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=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 = 0.02490 SCF Done: E(RB3LYP) = -1755.13122023 A.U. after 23 cycles NFock= 23 Conv=0.38D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93167 -24.69950 -24.69420 -19.16809 -14.41736 Alpha occ. eigenvalues -- -14.35967 -14.35457 -14.33415 -14.32277 -10.29725 Alpha occ. eigenvalues -- -10.28258 -10.26912 -10.26288 -10.26078 -10.25944 Alpha occ. eigenvalues -- -10.25240 -10.25098 -10.24592 -10.23812 -10.23437 Alpha occ. eigenvalues -- -10.23220 -10.22609 -10.22226 -10.21334 -10.21267 Alpha occ. eigenvalues -- -10.20938 -10.20503 -10.19722 -10.18912 -10.16309 Alpha occ. eigenvalues -- -8.01638 -5.97876 -5.97505 -5.97335 -1.23822 Alpha occ. eigenvalues -- -1.22979 -1.09878 -1.07868 -1.01217 -0.93630 Alpha occ. eigenvalues -- -0.92687 -0.89967 -0.88389 -0.86487 -0.84950 Alpha occ. eigenvalues -- -0.84662 -0.81981 -0.78736 -0.78408 -0.76164 Alpha occ. eigenvalues -- -0.75469 -0.73396 -0.68567 -0.67418 -0.64765 Alpha occ. eigenvalues -- -0.64596 -0.63275 -0.62560 -0.61697 -0.60822 Alpha occ. eigenvalues -- -0.59188 -0.57997 -0.56502 -0.55917 -0.55066 Alpha occ. eigenvalues -- -0.54213 -0.53030 -0.51796 -0.51366 -0.50633 Alpha occ. eigenvalues -- -0.49283 -0.48566 -0.48218 -0.47537 -0.47150 Alpha occ. eigenvalues -- -0.46369 -0.46029 -0.45477 -0.45016 -0.44802 Alpha occ. eigenvalues -- -0.44250 -0.44067 -0.43190 -0.42924 -0.42340 Alpha occ. eigenvalues -- -0.42245 -0.40310 -0.39993 -0.39507 -0.38873 Alpha occ. eigenvalues -- -0.38472 -0.37989 -0.37674 -0.36525 -0.35804 Alpha occ. eigenvalues -- -0.35127 -0.33681 -0.33328 -0.32745 -0.32151 Alpha occ. eigenvalues -- -0.31064 -0.30308 -0.28990 -0.28641 -0.27319 Alpha occ. eigenvalues -- -0.26933 -0.25173 -0.20183 Alpha virt. eigenvalues -- -0.16994 -0.09015 -0.04536 -0.03560 -0.02307 Alpha virt. eigenvalues -- -0.01990 -0.01640 -0.01416 -0.00596 -0.00394 Alpha virt. eigenvalues -- 0.00569 0.00578 0.00764 0.00903 0.01185 Alpha virt. eigenvalues -- 0.01388 0.02006 0.02186 0.02670 0.02925 Alpha virt. eigenvalues -- 0.03167 0.03485 0.03896 0.04138 0.04565 Alpha virt. eigenvalues -- 0.04711 0.05002 0.05246 0.05788 0.05938 Alpha virt. eigenvalues -- 0.06260 0.06487 0.06808 0.07122 0.07318 Alpha virt. eigenvalues -- 0.07686 0.07752 0.08112 0.08425 0.08666 Alpha virt. eigenvalues -- 0.08873 0.09382 0.09871 0.09963 0.10165 Alpha virt. eigenvalues -- 0.10410 0.10620 0.10726 0.10901 0.11393 Alpha virt. eigenvalues -- 0.11498 0.11733 0.12190 0.12284 0.12456 Alpha virt. eigenvalues -- 0.12649 0.12703 0.12898 0.12946 0.13068 Alpha virt. eigenvalues -- 0.13257 0.13459 0.13696 0.13947 0.14001 Alpha virt. eigenvalues -- 0.14299 0.14436 0.14681 0.14874 0.15016 Alpha virt. eigenvalues -- 0.15420 0.15654 0.15819 0.16000 0.16191 Alpha virt. eigenvalues -- 0.16603 0.16729 0.16928 0.17405 0.17527 Alpha virt. eigenvalues -- 0.17989 0.18228 0.18481 0.18734 0.18786 Alpha virt. eigenvalues -- 0.18883 0.19076 0.19322 0.19693 0.19883 Alpha virt. eigenvalues -- 0.20240 0.20391 0.20706 0.20739 0.21107 Alpha virt. eigenvalues -- 0.21157 0.21731 0.21848 0.22228 0.22515 Alpha virt. eigenvalues -- 0.22667 0.22862 0.23001 0.23360 0.23509 Alpha virt. eigenvalues -- 0.23834 0.23941 0.24214 0.24248 0.24558 Alpha virt. eigenvalues -- 0.24975 0.25054 0.25376 0.25680 0.25858 Alpha virt. eigenvalues -- 0.25919 0.26113 0.26443 0.26736 0.26970 Alpha virt. eigenvalues -- 0.27238 0.27465 0.27581 0.27891 0.28267 Alpha virt. eigenvalues -- 0.28383 0.28639 0.28944 0.29087 0.29331 Alpha virt. eigenvalues -- 0.29803 0.29867 0.30376 0.30391 0.30593 Alpha virt. eigenvalues -- 0.30930 0.30981 0.31351 0.31645 0.32110 Alpha virt. eigenvalues -- 0.32410 0.32684 0.33031 0.33397 0.33827 Alpha virt. eigenvalues -- 0.34096 0.34708 0.34913 0.35032 0.35280 Alpha virt. eigenvalues -- 0.35713 0.35937 0.36111 0.36656 0.36873 Alpha 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2.36851 2.38876 2.38909 Alpha virt. eigenvalues -- 2.41971 2.41998 2.42959 2.43550 2.44639 Alpha virt. eigenvalues -- 2.45460 2.46106 2.47997 2.50650 2.52167 Alpha virt. eigenvalues -- 2.56049 2.58064 2.58957 2.59399 2.59777 Alpha virt. eigenvalues -- 2.60950 2.61154 2.61755 2.62674 2.63197 Alpha virt. eigenvalues -- 2.64891 2.66231 2.66632 2.67005 2.67529 Alpha virt. eigenvalues -- 2.68371 2.69052 2.69738 2.71029 2.71465 Alpha virt. eigenvalues -- 2.71896 2.72761 2.73519 2.73712 2.76102 Alpha virt. eigenvalues -- 2.76638 2.76931 2.78228 2.78702 2.79042 Alpha virt. eigenvalues -- 2.79419 2.80066 2.81044 2.82141 2.82803 Alpha virt. eigenvalues -- 2.83738 2.84864 2.85528 2.86932 2.87391 Alpha virt. eigenvalues -- 2.88452 2.88984 2.89846 2.91006 2.92117 Alpha virt. eigenvalues -- 2.92378 2.93231 2.95311 2.96597 2.96821 Alpha virt. eigenvalues -- 2.97305 2.99089 2.99933 3.01695 3.02724 Alpha virt. eigenvalues -- 3.04588 3.05947 3.06603 3.07100 3.08132 Alpha virt. eigenvalues -- 3.09619 3.10439 3.11279 3.11761 3.12577 Alpha virt. eigenvalues -- 3.13488 3.14821 3.18459 3.19177 3.19326 Alpha virt. eigenvalues -- 3.19753 3.20950 3.23817 3.25871 3.26630 Alpha virt. eigenvalues -- 3.30723 3.33501 3.35413 3.38030 3.42045 Alpha virt. eigenvalues -- 3.43685 3.45460 3.46783 3.50571 3.51570 Alpha virt. eigenvalues -- 3.54442 3.56748 3.57206 3.60419 3.63141 Alpha virt. eigenvalues -- 3.66294 3.66766 3.67008 3.71832 3.74732 Alpha virt. eigenvalues -- 3.78036 3.80371 3.81102 3.82328 3.84294 Alpha virt. eigenvalues -- 3.85412 3.86756 3.89128 3.89557 3.92011 Alpha virt. eigenvalues -- 3.93442 3.95706 3.96099 3.96764 3.97613 Alpha virt. eigenvalues -- 3.98841 3.99914 4.00810 4.04119 4.05420 Alpha virt. eigenvalues -- 4.07898 4.10699 4.12452 4.13363 4.14300 Alpha virt. eigenvalues -- 4.17100 4.19341 4.24464 4.27488 4.42780 Alpha virt. eigenvalues -- 4.46633 4.55267 4.60306 4.64173 4.80316 Alpha virt. eigenvalues -- 4.81744 4.84095 4.86077 4.88045 5.07447 Alpha virt. eigenvalues -- 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0.130245 0.021064 23 C -5.363323 0.000032 0.001259 0.007360 0.025270 -0.000269 24 C 4.109112 -0.000032 -0.007267 -0.083658 0.052431 0.000730 25 C 0.433755 0.000001 -0.000336 -0.000337 0.007491 0.000010 26 C -0.483427 0.000000 0.000009 -0.002884 0.006939 0.000004 27 C -0.261894 0.000000 0.000006 -0.000102 0.000994 -0.000000 28 C -0.028301 -0.000000 -0.000006 0.000032 0.000012 0.000000 29 C 0.096103 -0.000000 -0.000070 0.000537 -0.001747 -0.000001 30 C 0.718352 -0.000002 -0.000009 0.004600 -0.006321 -0.000008 31 C -0.020598 -0.000000 -0.000000 0.000002 0.000005 0.000000 32 H 0.000170 -0.000100 -0.000048 -0.000184 0.000207 -0.070727 33 H 0.002474 -0.000088 -0.000085 -0.002655 -0.000119 -0.053210 34 H 0.013762 -0.022699 0.000677 0.011507 -0.034432 0.003092 35 H -0.000038 -0.003906 0.004461 -0.000357 -0.000508 -0.000216 36 H 0.023011 -0.000279 0.012842 0.022825 0.009508 -0.000860 37 H -0.237974 0.000000 -0.000008 -0.000440 -0.001680 0.000001 38 H 0.046196 0.000000 0.000004 0.000050 0.000304 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C -0.009090 1.531395 1.202143 23.148949 1.430683 -6.857792 23 C -0.035018 -0.103002 0.491596 1.430683 19.016645 -7.586752 24 C -0.029324 0.083585 0.744812 -6.857792 -7.586752 18.202782 25 C -0.011600 0.028288 -0.049823 -0.241167 -1.249083 1.086921 26 C -0.003165 -0.000283 0.165944 -1.613216 1.219453 -0.465297 27 C -0.000001 -0.001545 0.021715 0.600355 -0.321138 0.099214 28 C 0.000133 0.002296 -0.028819 -0.118412 -0.176390 -0.739472 29 C 0.004823 -0.009421 0.105686 -0.387612 0.228659 0.040211 30 C 0.014831 0.027589 -0.351438 -0.162816 -2.547704 0.359111 31 C -0.000009 -0.000009 -0.003004 0.041610 -0.008494 0.346146 32 H 0.005626 -0.004797 0.001099 0.000669 0.000033 0.000026 33 H -0.005131 0.013277 0.012211 0.001646 -0.002880 0.001942 34 H 0.060659 0.035928 0.028418 0.025269 0.000703 -0.004860 35 H -0.150471 0.190998 -0.002653 -0.004772 0.000050 -0.000467 36 H 0.140794 0.142814 0.256936 0.078392 -0.033881 -0.050934 37 H 0.000516 0.000158 0.009527 0.164238 0.641236 -0.260648 38 H -0.000197 -0.000011 0.000022 -0.070339 -0.057014 -0.001473 39 H 0.000007 -0.000006 0.000249 0.007257 0.013645 0.003935 40 H -0.000193 -0.000319 0.002042 0.004968 0.006105 0.002867 41 H 0.003367 0.004367 -0.004283 -0.026462 -0.003785 0.020448 42 H 0.011773 0.013236 0.169852 0.129398 0.000061 0.026441 43 H -0.029518 -0.116117 -0.135389 -0.089584 0.054027 -0.074156 25 26 27 28 29 30 1 S 0.433755 -0.483427 -0.261894 -0.028301 0.096103 0.718352 2 F 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000002 3 F -0.000336 0.000009 0.000006 -0.000006 -0.000070 -0.000009 4 O -0.000337 -0.002884 -0.000102 0.000032 0.000537 0.004600 5 H 0.007491 0.006939 0.000994 0.000012 -0.001747 -0.006321 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 -0.001509 -0.000536 0.000008 0.000004 0.000176 0.001707 9 N -0.431775 -0.231652 -0.054806 0.008665 0.176511 0.509631 10 N 0.042726 0.041887 -0.037010 0.931061 0.033431 0.006143 11 C 0.000018 0.000028 -0.000000 0.000001 0.000001 0.000006 12 C -0.000709 -0.000367 -0.000003 0.000001 0.000124 0.000848 13 C 0.003443 0.002109 -0.002041 -0.000136 -0.001436 -0.023730 14 C -0.229236 -0.164458 0.036867 -0.013197 0.060886 0.065229 15 C 0.021270 0.018511 0.004838 -0.000677 0.010197 0.006563 16 C -0.022353 -0.002089 0.001004 -0.000246 0.003894 -0.002818 17 C -0.006368 -0.000840 0.000070 -0.000106 0.000719 -0.001909 18 C 0.002289 0.000518 0.000026 0.000086 -0.000334 0.000605 19 C -0.011600 -0.003165 -0.000001 0.000133 0.004823 0.014831 20 C 0.028288 -0.000283 -0.001545 0.002296 -0.009421 0.027589 21 C -0.049823 0.165944 0.021715 -0.028819 0.105686 -0.351438 22 C -0.241167 -1.613216 0.600355 -0.118412 -0.387612 -0.162816 23 C -1.249083 1.219453 -0.321138 -0.176390 0.228659 -2.547704 24 C 1.086921 -0.465297 0.099214 -0.739472 0.040211 0.359111 25 C 9.794071 1.224294 -2.388412 0.561540 -1.946433 0.607141 26 C 1.224294 9.252764 -0.380660 0.695561 -0.721473 -0.854745 27 C -2.388412 -0.380660 11.277794 -1.085359 -1.998350 -0.450277 28 C 0.561540 0.695561 -1.085359 15.820378 0.261684 -0.118332 29 C -1.946433 -0.721473 -1.998350 0.261684 11.476356 -0.879372 30 C 0.607141 -0.854745 -0.450277 -0.118332 -0.879372 9.356641 31 C -2.044892 -1.630906 1.323865 -12.060002 -0.381400 -0.350703 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 0.000032 34 H -0.001120 -0.000381 -0.000068 0.000015 0.000086 0.000517 35 H 0.000030 0.000003 0.000001 0.000000 -0.000010 -0.000023 36 H 0.058506 0.007714 0.005537 -0.001009 -0.035523 -0.026488 37 H -0.086357 -0.003711 0.038237 0.001624 -0.001783 -0.070062 38 H -0.029182 0.500610 0.005819 -0.009837 -0.041147 0.008939 39 H 0.063264 -0.028833 0.275042 0.000047 0.072986 0.013985 40 H 0.051163 0.028995 0.058807 -0.034523 0.288162 -0.022002 41 H -0.094741 -0.016068 -0.038329 -0.037303 0.069090 0.434538 42 H 0.000407 0.001074 -0.000208 -0.000002 -0.000522 -0.001526 43 H -0.003650 -0.000805 0.000373 -0.000292 0.000225 -0.004253 31 32 33 34 35 36 1 S -0.020598 0.000170 0.002474 0.013762 -0.000038 0.023011 2 F -0.000000 -0.000100 -0.000088 -0.022699 -0.003906 -0.000279 3 F -0.000000 -0.000048 -0.000085 0.000677 0.004461 0.012842 4 O 0.000002 -0.000184 -0.002655 0.011507 -0.000357 0.022825 5 H 0.000005 0.000207 -0.000119 -0.034432 -0.000508 0.009508 6 N 0.000000 -0.070727 -0.053210 0.003092 -0.000216 -0.000860 7 N 0.000000 -0.075851 0.009409 0.001317 0.002269 -0.002576 8 N -0.000000 0.013746 -0.086195 0.015076 -0.000294 -0.002353 9 N -0.003668 -0.000000 -0.000333 0.001280 0.000062 -0.064863 10 N -0.752095 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 11 C 0.000000 0.438972 0.024892 0.010029 0.000384 0.001039 12 C 0.000000 0.019949 0.424133 -0.018405 0.000466 -0.002575 13 C 0.000086 0.010713 -0.008158 -0.069601 -0.003387 -0.030613 14 C -0.000473 -0.004676 0.011705 -0.073069 -0.016028 -0.202098 15 C -0.000245 0.001163 0.023330 -0.158826 -0.017140 -0.071564 16 C 0.000037 0.000629 -0.014829 0.438897 -0.096969 -0.043125 17 C 0.000002 -0.006601 -0.014680 0.046895 -0.272897 -0.027792 18 C 0.000000 -0.004168 0.001821 -0.071633 0.578891 0.011169 19 C -0.000009 0.005626 -0.005131 0.060659 -0.150471 0.140794 20 C -0.000009 -0.004797 0.013277 0.035928 0.190998 0.142814 21 C -0.003004 0.001099 0.012211 0.028418 -0.002653 0.256936 22 C 0.041610 0.000669 0.001646 0.025269 -0.004772 0.078392 23 C -0.008494 0.000033 -0.002880 0.000703 0.000050 -0.033881 24 C 0.346146 0.000026 0.001942 -0.004860 -0.000467 -0.050934 25 C -2.044892 0.000001 0.000212 -0.001120 0.000030 0.058506 26 C -1.630906 0.000000 -0.000008 -0.000381 0.000003 0.007714 27 C 1.323865 -0.000000 0.000001 -0.000068 0.000001 0.005537 28 C -12.060002 0.000000 -0.000001 0.000015 0.000000 -0.001009 29 C -0.381400 0.000000 -0.000010 0.000086 -0.000010 -0.035523 30 C -0.350703 0.000002 0.000032 0.000517 -0.000023 -0.026488 31 C 23.471206 0.000000 0.000000 0.000001 -0.000000 -0.000897 32 H 0.000000 0.471641 0.000377 -0.000446 -0.000228 0.000223 33 H 0.000000 0.000377 0.460555 -0.003425 0.000019 -0.000334 34 H 0.000001 -0.000446 -0.003425 0.559880 -0.001754 -0.007442 35 H -0.000000 -0.000228 0.000019 -0.001754 0.568718 -0.000045 36 H -0.000897 0.000223 -0.000334 -0.007442 -0.000045 0.568669 37 H 0.004283 -0.000000 -0.000228 0.000434 -0.000002 0.000585 38 H 0.036257 0.000000 0.000019 -0.000048 0.000000 -0.000241 39 H -0.128341 -0.000000 -0.000000 -0.000000 -0.000000 0.000015 40 H -0.092967 -0.000000 -0.000000 -0.000002 0.000000 0.000903 41 H 0.038145 0.000000 0.000006 0.000042 -0.000018 -0.010977 42 H 0.000016 -0.000860 0.002112 0.007306 -0.001063 -0.029726 43 H -0.000003 0.000572 -0.008782 -0.003251 0.000256 -0.000920 37 38 39 40 41 42 1 S -0.237974 0.046196 -0.001610 -0.001100 0.010822 -0.008954 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000037 3 F -0.000008 0.000004 -0.000000 0.000003 -0.000037 -0.026663 4 O -0.000440 0.000050 0.000001 -0.000002 0.000166 0.002468 5 H -0.001680 0.000304 0.000000 0.000003 0.000030 -0.003856 6 N 0.000001 0.000000 -0.000000 -0.000000 0.000002 0.008653 7 N 0.000025 -0.000004 0.000000 0.000000 -0.000008 0.010321 8 N 0.000219 -0.000042 0.000001 -0.000002 0.000114 -0.054733 9 N -0.009349 0.003756 -0.000087 -0.000710 0.010785 -0.006809 10 N 0.000011 -0.000487 0.001658 0.001576 -0.000680 -0.000000 11 C 0.000023 0.000000 -0.000000 -0.000000 0.000001 0.003093 12 C -0.000006 -0.000019 0.000000 -0.000000 0.000001 -0.014959 13 C -0.006053 0.001624 -0.000046 0.000087 -0.000513 0.274311 14 C 0.008542 -0.006424 0.000527 0.000879 -0.010445 -0.062743 15 C -0.007259 0.000015 0.000016 0.000315 -0.006375 -0.138925 16 C 0.005007 -0.000746 0.000014 0.000040 -0.001246 -0.009519 17 C 0.001023 -0.000122 0.000002 0.000019 -0.000859 0.013300 18 C -0.000095 0.000015 -0.000001 -0.000020 0.000283 -0.004736 19 C 0.000516 -0.000197 0.000007 -0.000193 0.003367 0.011773 20 C 0.000158 -0.000011 -0.000006 -0.000319 0.004367 0.013236 21 C 0.009527 0.000022 0.000249 0.002042 -0.004283 0.169852 22 C 0.164238 -0.070339 0.007257 0.004968 -0.026462 0.129398 23 C 0.641236 -0.057014 0.013645 0.006105 -0.003785 0.000061 24 C -0.260648 -0.001473 0.003935 0.002867 0.020448 0.026441 25 C -0.086357 -0.029182 0.063264 0.051163 -0.094741 0.000407 26 C -0.003711 0.500610 -0.028833 0.028995 -0.016068 0.001074 27 C 0.038237 0.005819 0.275042 0.058807 -0.038329 -0.000208 28 C 0.001624 -0.009837 0.000047 -0.034523 -0.037303 -0.000002 29 C -0.001783 -0.041147 0.072986 0.288162 0.069090 -0.000522 30 C -0.070062 0.008939 0.013985 -0.022002 0.434538 -0.001526 31 C 0.004283 0.036257 -0.128341 -0.092967 0.038145 0.000016 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000860 33 H -0.000228 0.000019 -0.000000 -0.000000 0.000006 0.002112 34 H 0.000434 -0.000048 -0.000000 -0.000002 0.000042 0.007306 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.001063 36 H 0.000585 -0.000241 0.000015 0.000903 -0.010977 -0.029726 37 H 0.436365 -0.032689 0.005094 -0.000466 0.002248 0.000105 38 H -0.032689 0.572412 -0.034560 0.003888 -0.007438 -0.000022 39 H 0.005094 -0.034560 0.491825 -0.003979 0.003661 -0.000001 40 H -0.000466 0.003888 -0.003979 0.491443 -0.027349 -0.000024 41 H 0.002248 -0.007438 0.003661 -0.027349 0.501743 0.000619 42 H 0.000105 -0.000022 -0.000001 -0.000024 0.000619 0.479522 43 H -0.000153 0.000235 -0.000006 0.000054 -0.000961 -0.035596 43 1 S -0.046078 2 F 0.000023 3 F 0.008791 4 O 0.002136 5 H 0.001890 6 N -0.000990 7 N -0.009806 8 N -0.000439 9 N 0.004244 10 N 0.000000 11 C -0.006142 12 C 0.003840 13 C 0.519597 14 C 0.122373 15 C -0.011631 16 C 0.050972 17 C 0.029631 18 C -0.006371 19 C -0.029518 20 C -0.116117 21 C -0.135389 22 C -0.089584 23 C 0.054027 24 C -0.074156 25 C -0.003650 26 C -0.000805 27 C 0.000373 28 C -0.000292 29 C 0.000225 30 C -0.004253 31 C -0.000003 32 H 0.000572 33 H -0.008782 34 H -0.003251 35 H 0.000256 36 H -0.000920 37 H -0.000153 38 H 0.000235 39 H -0.000006 40 H 0.000054 41 H -0.000961 42 H -0.035596 43 H 0.508122 Mulliken charges: 1 1 S -0.445640 2 F -0.179922 3 F -0.119462 4 O -0.171444 5 H 0.254875 6 N -0.223387 7 N -0.150786 8 N 0.140601 9 N 0.276429 10 N -0.240147 11 C -0.110625 12 C 0.016179 13 C -0.654531 14 C 0.786043 15 C 1.359805 16 C -0.076268 17 C -0.611873 18 C -0.002287 19 C -0.410122 20 C -0.995360 21 C -0.424883 22 C 0.192632 23 C 0.741597 24 C -0.977547 25 C 0.852239 26 C -0.560595 27 C -0.730372 28 C 2.169282 29 C -0.523909 30 C -0.262547 31 C -1.782953 32 H 0.202867 33 H 0.210981 34 H 0.209670 35 H 0.226634 36 H 0.305628 37 H 0.399462 38 H 0.111877 39 H 0.244240 40 H 0.241340 41 H 0.187398 42 H 0.247346 43 H 0.277533 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.445640 2 F -0.179922 3 F -0.119462 4 O 0.083431 6 N -0.223387 7 N -0.150786 8 N 0.140601 9 N 0.276429 10 N -0.240147 11 C 0.092242 12 C 0.227160 13 C -0.129651 14 C 0.786043 15 C 1.359805 16 C 0.133402 17 C -0.611873 18 C 0.224347 19 C -0.410122 20 C -0.995360 21 C -0.119254 22 C 0.192632 23 C 1.141059 24 C -0.977547 25 C 0.852239 26 C -0.448718 27 C -0.486132 28 C 2.169282 29 C -0.282569 30 C -0.075148 31 C -1.782953 Electronic spatial extent (au): = 102143.9674 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6587 Y= -12.2282 Z= 9.4467 Tot= 15.4662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.3134 YY= -371.2511 ZZ= -157.2222 XY= -11.6623 XZ= 45.7362 YZ= -30.3095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 50.6155 YY= -132.3222 ZZ= 81.7067 XY= -11.6623 XZ= 45.7362 YZ= -30.3095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1188.4593 YYY= -6463.7289 ZZZ= -5081.9583 XYY= -624.0401 XXY= -1450.2177 XXZ= -1166.9005 XZZ= 137.3015 YZZ= -2264.0637 YYZ= -2169.8407 XYZ= 215.4852 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8117.0232 YYYY= -91704.5024 ZZZZ= -113225.0524 XXXY= -8598.2758 XXXZ= -5526.7593 YYYX= -11721.1990 YYYZ= -40843.8587 ZZZX= -278.4827 ZZZY= -52711.5454 XXYY= -12998.6373 XXZZ= -12635.5967 YYZZ= -36786.6359 XXYZ= -9230.7448 YYXZ= -1156.5315 ZZXY= 276.7782 N-N= 2.787754872508D+03 E-N=-9.687507205704D+03 KE= 1.749266997769D+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 -0.002103974 0.001744414 0.006819780 2 9 -0.002952008 -0.004152185 -0.004634841 3 9 0.004245352 0.004202885 0.004121967 4 8 0.000768510 0.001636634 -0.000185915 5 1 0.000230099 -0.000348488 0.000313687 6 7 0.000388745 0.002024893 -0.002420953 7 7 0.000004778 -0.002354286 -0.000425599 8 7 -0.000406431 -0.002616613 -0.002133843 9 7 -0.000843000 -0.000506068 0.004486004 10 7 -0.000345437 0.000550748 0.001300745 11 6 0.001291877 0.002283482 -0.004282514 12 6 -0.001879695 0.000270744 0.006799535 13 6 0.001525935 0.000862684 0.004906676 14 6 -0.003895325 -0.005717576 -0.003362351 15 6 0.004106485 0.000331534 0.004119448 16 6 0.000276487 -0.001884294 -0.002217948 17 6 0.002162797 0.005127583 0.005396094 18 6 -0.002124754 -0.009213383 -0.000412254 19 6 0.004598611 0.020085088 0.004215080 20 6 -0.009779186 -0.012578209 -0.010499036 21 6 -0.000288786 -0.000692493 0.003855570 22 6 0.000791434 -0.003448204 -0.003134652 23 6 0.002671175 -0.005758830 -0.009907143 24 6 0.000069378 0.009741391 -0.001399565 25 6 -0.000403806 0.000303194 0.001087815 26 6 0.000648343 -0.002499247 -0.000673545 27 6 -0.000270226 -0.000898554 0.002087262 28 6 0.000468017 -0.001033988 -0.001464880 29 6 -0.000334579 0.002790263 -0.000062800 30 6 0.000012731 0.000722409 -0.000397207 31 6 0.000540749 -0.000723730 -0.002054336 32 1 0.000055533 -0.000059487 0.000102192 33 1 0.000201949 0.000710702 0.000252671 34 1 -0.000371855 0.000459383 0.001460713 35 1 0.000608257 -0.000253006 -0.000608792 36 1 0.000326159 0.000106975 0.000137637 37 1 0.000409095 0.000081716 -0.000328751 38 1 -0.000436272 0.000974109 0.000348938 39 1 0.000185852 0.000098666 -0.001052737 40 1 0.000196277 -0.000669450 -0.000552903 41 1 -0.000369098 0.000126704 0.001021673 42 1 0.000216533 -0.000286606 0.000182105 43 1 -0.000196728 0.000458498 -0.000803026 ------------------------------------------------------------------- Cartesian Forces: Max 0.020085088 RMS 0.003610840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012106309 RMS 0.001874440 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=-2.86004559D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04634264 RMS(Int)= 0.00101504 Iteration 2 RMS(Cart)= 0.00154765 RMS(Int)= 0.00003217 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00003216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38763 -0.00208 0.00000 -0.00769 -0.00770 3.37993 R2 3.22244 -0.00824 0.00000 -0.02327 -0.02328 3.19915 R3 2.56141 0.00680 0.00000 0.01255 0.01255 2.57397 R4 2.59435 0.00722 0.00000 0.01424 0.01424 2.60859 R5 1.82556 -0.00020 0.00000 -0.00037 -0.00037 1.82519 R6 2.69239 -0.00143 0.00000 -0.00341 -0.00341 2.68898 R7 2.57700 0.00022 0.00000 0.00086 0.00086 2.57786 R8 2.48990 0.00508 0.00000 0.00827 0.00827 2.49817 R9 2.57499 0.00163 0.00000 0.00268 0.00268 2.57767 R10 2.49371 0.00030 0.00000 0.00054 0.00055 2.49426 R11 2.55979 -0.00358 0.00000 -0.00689 -0.00689 2.55290 R12 2.73367 0.00181 0.00000 0.00465 0.00465 2.73832 R13 2.53329 0.00174 0.00000 0.00309 0.00310 2.53639 R14 2.54204 -0.00546 0.00000 -0.00965 -0.00963 2.53241 R15 2.18375 0.00145 0.00000 0.00111 0.00111 2.18486 R16 2.04061 -0.00010 0.00000 -0.00029 -0.00029 2.04033 R17 2.03882 -0.00049 0.00000 -0.00136 -0.00136 2.03746 R18 2.94403 0.00092 0.00000 0.00336 0.00336 2.94739 R19 2.05332 -0.00019 0.00000 -0.00054 -0.00054 2.05278 R20 2.06356 -0.00088 0.00000 -0.00253 -0.00253 2.06103 R21 2.97774 0.00002 0.00000 0.00009 0.00009 2.97783 R22 2.80067 0.00024 0.00000 0.00069 0.00069 2.80136 R23 2.64700 -0.00134 0.00000 -0.00337 -0.00343 2.64357 R24 2.63931 0.00176 0.00000 0.00394 0.00394 2.64325 R25 2.62107 -0.00099 0.00000 -0.00260 -0.00266 2.61842 R26 2.04515 -0.00055 0.00000 -0.00153 -0.00153 2.04362 R27 2.63921 0.00059 0.00000 0.00112 0.00112 2.64033 R28 2.59432 0.00805 0.00000 0.01628 0.01633 2.61065 R29 2.05420 -0.00014 0.00000 -0.00041 -0.00041 2.05379 R30 2.57028 0.00279 0.00000 0.00573 0.00579 2.57607 R31 2.61740 -0.00422 0.00000 -0.00871 -0.00871 2.60869 R32 2.04651 0.00012 0.00000 0.00035 0.00035 2.04685 R33 2.64155 0.00636 0.00000 0.01372 0.01372 2.65527 R34 2.04038 -0.00031 0.00000 -0.00087 -0.00087 2.03951 R35 2.78828 -0.00043 0.00000 -0.00122 -0.00122 2.78706 R36 2.65118 0.00031 0.00000 0.00068 0.00068 2.65186 R37 2.65174 0.00092 0.00000 0.00201 0.00201 2.65375 R38 2.62092 -0.00052 0.00000 -0.00106 -0.00106 2.61986 R39 2.04862 -0.00107 0.00000 -0.00299 -0.00299 2.04563 R40 2.65020 0.00046 0.00000 0.00104 0.00104 2.65124 R41 2.04793 -0.00089 0.00000 -0.00248 -0.00248 2.04545 R42 2.65071 0.00067 0.00000 0.00147 0.00147 2.65218 R43 2.70252 -0.00079 0.00000 -0.00191 -0.00191 2.70060 R44 2.62073 -0.00118 0.00000 -0.00246 -0.00246 2.61827 R45 2.04811 -0.00076 0.00000 -0.00212 -0.00212 2.04598 R46 2.04580 -0.00074 0.00000 -0.00205 -0.00205 2.04375 A1 1.54841 -0.00082 0.00000 -0.00366 -0.00372 1.54469 A2 1.91707 0.00069 0.00000 0.00421 0.00421 1.92128 A3 1.79240 0.00166 0.00000 0.00890 0.00889 1.80129 A4 1.78857 0.00263 0.00000 0.00980 0.00981 1.79838 A5 1.90663 -0.00009 0.00000 -0.00135 -0.00136 1.90527 A6 2.11008 0.00143 0.00000 0.00621 0.00620 2.11628 A7 2.26629 -0.00134 0.00000 -0.00476 -0.00477 2.26153 A8 1.97121 -0.00229 0.00000 -0.00893 -0.00893 1.96228 A9 2.00931 -0.00320 0.00000 -0.01306 -0.01305 1.99626 A10 2.15094 0.00158 0.00000 0.00640 0.00640 2.15733 A11 2.12291 0.00162 0.00000 0.00666 0.00666 2.12957 A12 1.92786 -0.00100 0.00000 -0.00428 -0.00429 1.92357 A13 2.21064 0.00105 0.00000 0.00552 0.00552 2.21616 A14 2.14468 -0.00005 0.00000 -0.00122 -0.00123 2.14346 A15 1.97745 -0.00160 0.00000 -0.00748 -0.00748 1.96997 A16 1.87540 0.00052 0.00000 0.00214 0.00215 1.87755 A17 1.90493 0.00021 0.00000 -0.00104 -0.00104 1.90389 A18 1.92341 0.00051 0.00000 0.00314 0.00314 1.92655 A19 1.87685 0.00069 0.00000 0.00368 0.00367 1.88051 A20 1.90503 -0.00032 0.00000 -0.00035 -0.00036 1.90467 A21 1.82617 0.00005 0.00000 0.00148 0.00148 1.82765 A22 1.94565 0.00027 0.00000 0.00907 0.00905 1.95471 A23 1.94158 0.00064 0.00000 0.00522 0.00520 1.94678 A24 1.93866 0.00057 0.00000 0.00143 0.00136 1.94003 A25 1.94179 -0.00155 0.00000 -0.01522 -0.01523 1.92656 A26 1.87138 0.00002 0.00000 -0.00194 -0.00199 1.86939 A27 2.09670 -0.00179 0.00000 -0.00644 -0.00644 2.09027 A28 2.12502 0.00303 0.00000 0.01261 0.01261 2.13763 A29 2.06004 -0.00122 0.00000 -0.00577 -0.00580 2.05424 A30 2.08645 -0.00123 0.00000 -0.00791 -0.00806 2.07839 A31 2.13706 -0.00026 0.00000 -0.00088 -0.00091 2.13615 A32 2.05723 0.00152 0.00000 0.01020 0.01018 2.06741 A33 2.06522 -0.00189 0.00000 -0.00621 -0.00628 2.05894 A34 2.08791 0.00011 0.00000 0.00166 0.00159 2.08951 A35 2.12863 0.00181 0.00000 0.00572 0.00562 2.13424 A36 2.03718 0.00449 0.00000 0.02059 0.02056 2.05774 A37 2.08838 -0.00248 0.00000 -0.01100 -0.01116 2.07721 A38 2.15529 -0.00196 0.00000 -0.00781 -0.00797 2.14732 A39 2.14444 -0.01211 0.00000 -0.04594 -0.04572 2.09872 A40 2.07028 -0.00321 0.00000 -0.01297 -0.01303 2.05725 A41 2.10592 -0.00505 0.00000 -0.02023 -0.02030 2.08562 A42 2.10567 0.00828 0.00000 0.03368 0.03376 2.13943 A43 2.24000 -0.00023 0.00000 -0.00101 -0.00102 2.23898 A44 2.04314 0.00014 0.00000 0.00070 0.00069 2.04383 A45 2.00005 0.00008 0.00000 0.00033 0.00032 2.00036 A46 1.95694 0.00229 0.00000 0.00903 0.00901 1.96595 A47 2.19389 -0.00037 0.00000 -0.00153 -0.00152 2.19237 A48 2.13142 -0.00192 0.00000 -0.00768 -0.00767 2.12374 A49 1.95083 0.00147 0.00000 0.00624 0.00622 1.95705 A50 2.09741 -0.00104 0.00000 -0.00497 -0.00496 2.09245 A51 2.23482 -0.00044 0.00000 -0.00130 -0.00128 2.23354 A52 1.99727 -0.00066 0.00000 -0.00265 -0.00267 1.99460 A53 2.09582 0.00163 0.00000 0.00655 0.00653 2.10236 A54 2.18998 -0.00097 0.00000 -0.00376 -0.00377 2.18620 A55 2.12461 -0.00188 0.00000 -0.00755 -0.00755 2.11706 A56 2.08679 0.00052 0.00000 0.00194 0.00194 2.08873 A57 2.07179 0.00136 0.00000 0.00561 0.00561 2.07740 A58 2.11030 -0.00082 0.00000 -0.00336 -0.00337 2.10693 A59 2.10506 0.00070 0.00000 0.00345 0.00345 2.10851 A60 2.06777 0.00013 0.00000 -0.00006 -0.00006 2.06771 A61 2.09387 -0.00083 0.00000 -0.00335 -0.00335 2.09052 A62 2.09918 -0.00020 0.00000 -0.00211 -0.00211 2.09707 A63 2.09013 0.00103 0.00000 0.00545 0.00545 2.09559 A64 2.08640 0.00184 0.00000 0.00760 0.00760 2.09400 A65 2.09661 -0.00071 0.00000 -0.00296 -0.00296 2.09365 A66 2.10017 -0.00113 0.00000 -0.00464 -0.00464 2.09553 A67 2.09609 -0.00121 0.00000 -0.00518 -0.00518 2.09091 A68 2.08920 0.00108 0.00000 0.00548 0.00548 2.09468 A69 2.09790 0.00014 0.00000 -0.00030 -0.00030 2.09759 A70 2.10791 -0.00034 0.00000 -0.00130 -0.00131 2.10660 A71 2.07803 0.00098 0.00000 0.00565 0.00565 2.08369 A72 2.09724 -0.00065 0.00000 -0.00435 -0.00435 2.09289 A73 3.13997 0.00013 0.00000 0.00676 0.00676 3.14673 A74 3.14122 0.00002 0.00000 0.00090 0.00090 3.14212 D1 -0.00665 -0.00017 0.00000 -0.01088 -0.01089 -0.01754 D2 3.08902 -0.00030 0.00000 -0.01537 -0.01540 3.07362 D3 -0.00192 0.00022 0.00000 0.01307 0.01303 0.01111 D4 3.12453 0.00024 0.00000 0.01133 0.01128 3.13582 D5 -2.82711 -0.00096 0.00000 -0.01787 -0.01788 -2.84499 D6 -0.73024 -0.00010 0.00000 -0.01046 -0.01047 -0.74072 D7 1.35762 0.00053 0.00000 -0.00331 -0.00329 1.35433 D8 0.00358 -0.00011 0.00000 -0.00395 -0.00394 -0.00036 D9 3.13782 -0.00008 0.00000 -0.00272 -0.00272 3.13510 D10 -0.00431 0.00006 0.00000 0.00242 0.00244 -0.00187 D11 3.13431 0.00023 0.00000 0.00854 0.00856 -3.14031 D12 -0.00145 -0.00006 0.00000 -0.00192 -0.00193 -0.00338 D13 -3.12404 -0.00013 0.00000 -0.00639 -0.00642 -3.13046 D14 -0.00134 0.00011 0.00000 0.00369 0.00367 0.00233 D15 -3.13572 0.00007 0.00000 0.00248 0.00248 -3.13324 D16 0.00384 -0.00001 0.00000 -0.00041 -0.00041 0.00343 D17 -3.13492 -0.00017 0.00000 -0.00626 -0.00624 -3.14116 D18 3.12419 0.00011 0.00000 0.00475 0.00473 3.12893 D19 -0.01456 -0.00006 0.00000 -0.00110 -0.00110 -0.01566 D20 1.77699 -0.00001 0.00000 -0.00153 -0.00153 1.77546 D21 -0.35188 -0.00000 0.00000 -0.00221 -0.00222 -0.35410 D22 -2.41554 -0.00003 0.00000 -0.00244 -0.00243 -2.41797 D23 -1.34123 -0.00012 0.00000 -0.00711 -0.00712 -1.34835 D24 2.81308 -0.00011 0.00000 -0.00780 -0.00780 2.80528 D25 0.74942 -0.00013 0.00000 -0.00802 -0.00801 0.74141 D26 0.01379 0.00008 0.00000 0.00554 0.00551 0.01930 D27 -3.08378 0.00016 0.00000 0.00968 0.00966 -3.07412 D28 -0.01566 0.00012 0.00000 0.00479 0.00476 -0.01090 D29 3.14153 -0.00002 0.00000 -0.00411 -0.00417 3.13736 D30 1.13690 0.00021 0.00000 0.01337 0.01336 1.15026 D31 -0.96463 -0.00044 0.00000 0.00089 0.00090 -0.96373 D32 -3.04798 0.00019 0.00000 0.01245 0.01245 -3.03553 D33 -3.04444 0.00016 0.00000 0.01328 0.01327 -3.03117 D34 1.13722 -0.00049 0.00000 0.00080 0.00080 1.13802 D35 -0.94613 0.00013 0.00000 0.01236 0.01236 -0.93377 D36 -0.96972 0.00046 0.00000 0.01681 0.01681 -0.95291 D37 -3.07125 -0.00019 0.00000 0.00433 0.00434 -3.06691 D38 1.12858 0.00044 0.00000 0.01589 0.01590 1.14448 D39 -0.07917 0.00059 0.00000 0.08193 0.08193 0.00276 D40 3.12088 0.00046 0.00000 0.07397 0.07394 -3.08836 D41 1.95008 0.00117 0.00000 0.09032 0.09035 2.04044 D42 -1.13305 0.00105 0.00000 0.08236 0.08237 -1.05068 D43 -2.20813 -0.00038 0.00000 0.07121 0.07122 -2.13691 D44 0.99193 -0.00050 0.00000 0.06325 0.06323 1.05516 D45 0.13922 -0.00049 0.00000 -0.01323 -0.01324 0.12598 D46 -2.99998 -0.00063 0.00000 -0.02116 -0.02116 -3.02115 D47 -1.88944 0.00002 0.00000 -0.00882 -0.00879 -1.89824 D48 1.25453 -0.00012 0.00000 -0.01674 -0.01672 1.23782 D49 2.27072 0.00024 0.00000 -0.00013 -0.00015 2.27057 D50 -0.86848 0.00010 0.00000 -0.00805 -0.00807 -0.87655 D51 -3.11096 -0.00022 0.00000 -0.01099 -0.01096 -3.12193 D52 -0.04621 0.00035 0.00000 0.01146 0.01145 -0.03476 D53 -0.02569 0.00003 0.00000 -0.00271 -0.00273 -0.02842 D54 3.03907 0.00061 0.00000 0.01974 0.01968 3.05875 D55 0.06885 -0.00009 0.00000 -0.00259 -0.00260 0.06625 D56 -3.12760 0.00019 0.00000 0.00664 0.00663 -3.12097 D57 -3.01546 -0.00018 0.00000 -0.01035 -0.01039 -3.02586 D58 0.07127 0.00009 0.00000 -0.00112 -0.00116 0.07011 D59 -3.13631 -0.00041 0.00000 -0.01711 -0.01703 3.12985 D60 -0.05230 0.00026 0.00000 0.00668 0.00670 -0.04560 D61 0.07863 -0.00089 0.00000 -0.03810 -0.03811 0.04052 D62 -3.12055 -0.00022 0.00000 -0.01431 -0.01438 -3.13493 D63 -3.11707 0.00062 0.00000 0.02042 0.02047 -3.09660 D64 0.09539 -0.00015 0.00000 -0.00610 -0.00607 0.08932 D65 0.08283 0.00001 0.00000 -0.00342 -0.00342 0.07942 D66 -2.98789 -0.00076 0.00000 -0.02995 -0.02995 -3.01785 D67 -0.03648 -0.00006 0.00000 -0.00140 -0.00141 -0.03789 D68 3.03126 0.00073 0.00000 0.02616 0.02620 3.05746 D69 3.04528 0.00043 0.00000 0.01351 0.01345 3.05873 D70 -0.04033 0.00008 0.00000 0.00381 0.00381 -0.03652 D71 0.05450 -0.00013 0.00000 -0.00473 -0.00474 0.04976 D72 -3.13732 -0.00017 0.00000 -0.00921 -0.00921 3.13666 D73 -3.08943 0.00001 0.00000 0.00303 0.00302 -3.08641 D74 0.00194 -0.00003 0.00000 -0.00146 -0.00145 0.00049 D75 0.01030 -0.00021 0.00000 -0.01317 -0.01318 -0.00289 D76 3.13531 -0.00003 0.00000 -0.00360 -0.00365 3.13167 D77 -3.11467 -0.00024 0.00000 -0.01123 -0.01123 -3.12590 D78 0.01034 -0.00005 0.00000 -0.00166 -0.00170 0.00865 D79 -3.00738 0.00005 0.00000 0.00243 0.00244 -3.00494 D80 0.13347 0.00004 0.00000 0.00195 0.00196 0.13542 D81 0.15165 -0.00012 0.00000 -0.00754 -0.00755 0.14410 D82 -2.99069 -0.00013 0.00000 -0.00803 -0.00804 -2.99872 D83 -3.13750 -0.00007 0.00000 -0.00294 -0.00294 -3.14043 D84 0.01625 -0.00012 0.00000 -0.00530 -0.00530 0.01095 D85 0.00484 -0.00006 0.00000 -0.00246 -0.00246 0.00238 D86 -3.12460 -0.00011 0.00000 -0.00481 -0.00481 -3.12942 D87 3.13639 0.00008 0.00000 0.00331 0.00331 3.13970 D88 -0.00378 0.00009 0.00000 0.00388 0.00388 0.00010 D89 -0.00592 0.00007 0.00000 0.00283 0.00283 -0.00309 D90 3.13709 0.00008 0.00000 0.00340 0.00340 3.14049 D91 -0.00059 0.00001 0.00000 0.00029 0.00029 -0.00030 D92 -3.13873 -0.00001 0.00000 -0.00035 -0.00035 -3.13908 D93 3.12910 0.00007 0.00000 0.00262 0.00262 3.13172 D94 -0.00904 0.00005 0.00000 0.00198 0.00198 -0.00706 D95 -0.00265 0.00004 0.00000 0.00154 0.00154 -0.00111 D96 3.14077 0.00001 0.00000 0.00028 0.00028 3.14105 D97 3.13550 0.00005 0.00000 0.00217 0.00217 3.13767 D98 -0.00426 0.00002 0.00000 0.00091 0.00091 -0.00335 D99 0.00157 -0.00003 0.00000 -0.00117 -0.00117 0.00041 D100 -3.14000 -0.00005 0.00000 -0.00193 -0.00193 3.14126 D101 3.14133 0.00000 0.00000 0.00010 0.00010 3.14143 D102 -0.00024 -0.00002 0.00000 -0.00067 -0.00067 -0.00091 D103 0.00276 -0.00003 0.00000 -0.00105 -0.00105 0.00171 D104 -3.14027 -0.00004 0.00000 -0.00162 -0.00162 3.14130 D105 -3.13885 -0.00001 0.00000 -0.00028 -0.00028 -3.13913 D106 0.00130 -0.00002 0.00000 -0.00085 -0.00085 0.00045 Item Value Threshold Converged? Maximum Force 0.012106 0.000450 NO RMS Force 0.001874 0.000300 NO Maximum Displacement 0.225002 0.001800 NO RMS Displacement 0.046753 0.001200 NO Predicted change in Energy=-1.507807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.091932 5.335278 7.711065 2 9 0 -0.398028 7.451126 1.413730 3 9 0 3.001222 10.184408 4.698310 4 8 0 2.639025 5.921758 5.023512 5 1 0 1.698706 5.733706 4.908182 6 7 0 5.283273 6.064625 1.683239 7 7 0 4.981591 8.121325 2.559797 8 7 0 4.761054 7.164426 3.506539 9 7 0 1.834511 7.724720 8.746968 10 7 0 0.006200 9.134728 16.003842 11 6 0 5.292112 7.414843 1.489000 12 6 0 4.945559 5.944761 2.955717 13 6 0 4.373442 7.518369 4.857184 14 6 0 2.848186 7.325922 5.120246 15 6 0 1.984972 8.124857 4.071574 16 6 0 1.140821 7.433457 3.196162 17 6 0 0.405926 8.148239 2.264004 18 6 0 0.436432 9.543677 2.200714 19 6 0 1.305175 10.210151 3.043113 20 6 0 2.067884 9.514278 3.933247 21 6 0 2.487150 7.838773 6.463451 22 6 0 2.133051 7.119076 7.586980 23 6 0 1.697662 5.502601 9.348908 24 6 0 1.598169 6.850122 9.734424 25 6 0 1.258177 7.325415 11.088560 26 6 0 1.166656 6.437378 12.171276 27 6 0 0.844841 6.897093 13.438996 28 6 0 0.607880 8.264486 13.644974 29 6 0 0.698393 9.161679 12.569525 30 6 0 1.021481 8.692354 11.306575 31 6 0 0.275223 8.742446 14.950045 32 1 0 5.536206 7.881399 0.546406 33 1 0 4.826857 5.028621 3.511654 34 1 0 1.075824 6.354026 3.185585 35 1 0 -0.246741 10.055944 1.528383 36 1 0 2.501829 8.912939 6.601887 37 1 0 1.539946 4.624691 9.956531 38 1 0 1.354341 5.379614 12.038158 39 1 0 0.779000 6.204363 14.268084 40 1 0 0.515348 10.216993 12.727706 41 1 0 1.091460 9.382065 10.476480 42 1 0 4.657574 8.554243 5.019195 43 1 0 4.914679 6.885023 5.561072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094586 0.000000 3 F 5.780792 5.460238 0.000000 4 O 2.804677 4.959152 4.290352 0.000000 5 H 2.858238 4.422332 4.642126 0.965849 0.000000 6 N 6.859394 5.854246 5.592049 4.262614 4.833103 7 N 6.530524 5.541023 3.570912 4.049148 4.689666 8 N 5.305471 5.574780 3.692914 2.889366 3.659171 9 N 2.617020 7.670429 4.878823 4.214504 4.326530 10 N 9.357149 14.692491 11.742531 11.739787 11.727966 11 C 7.299304 5.690753 4.818541 4.664863 5.237327 12 C 5.579246 5.762012 4.979124 3.097806 3.794564 13 C 4.256267 5.884627 3.002664 2.363268 3.215872 14 C 3.353644 4.928676 2.893508 1.422949 1.975203 15 C 4.586839 3.632732 2.380611 2.487492 2.549405 16 C 5.068660 2.354874 3.644897 2.805184 2.476166 17 C 6.358132 1.362085 4.099681 4.190326 3.806958 18 C 7.128483 2.386302 3.636849 5.092926 4.841445 19 C 6.795083 3.628775 2.370003 4.908305 4.865379 20 C 5.633518 4.084763 1.380404 3.797510 3.921672 21 C 2.824929 5.828740 2.980267 2.402382 2.733462 22 C 1.788581 6.680243 4.300511 2.874187 3.046943 23 C 1.692919 8.435385 6.726562 4.446449 4.446735 24 C 2.575371 8.577876 6.200682 4.913037 4.954705 25 C 4.007900 9.816372 7.214384 6.376661 6.397239 26 C 4.686602 10.917908 8.558684 7.316028 7.316472 27 C 6.066605 12.102013 9.584154 8.659720 8.652014 28 C 6.781883 12.299461 9.458170 9.162070 9.161128 29 C 6.339395 11.339307 8.264685 8.438332 8.452680 30 C 5.034234 10.070950 7.057958 7.054752 7.081784 31 C 8.204393 13.614427 10.705531 10.586780 10.579123 32 H 8.347340 6.012697 5.382220 5.681402 6.193874 33 H 5.020847 6.129375 5.596716 2.805354 3.497536 34 H 4.748715 2.552516 4.546132 2.451210 1.933939 35 H 8.122785 2.611726 4.540287 6.134743 5.821473 36 H 3.768016 6.120707 2.342997 3.384857 3.690686 37 H 2.419037 9.204560 7.790678 5.217761 5.171165 38 H 4.389731 10.965420 8.925896 7.151894 7.147064 39 H 6.743411 12.968201 10.599981 9.434070 9.416748 40 H 7.175196 11.682908 8.405465 9.072687 9.090938 41 H 5.002494 9.385123 6.138257 6.641050 6.684700 42 H 4.918375 6.306771 2.346040 3.317308 4.089334 43 H 3.871960 6.763563 3.910449 2.528923 3.477683 6 7 8 9 10 6 N 0.000000 7 N 2.255965 0.000000 8 N 2.192418 1.364043 0.000000 9 N 8.034061 6.952877 6.028323 0.000000 10 N 15.567681 14.370938 13.515669 7.615317 0.000000 11 C 1.364146 1.319904 2.101237 8.045442 15.542828 12 C 1.321975 2.212573 1.350937 6.810687 14.311769 13 C 3.607643 2.451813 1.449055 4.649642 12.080290 14 C 4.396991 3.426365 2.507826 3.786779 11.393038 15 C 4.563714 3.356368 2.991374 4.694898 12.137314 16 C 4.617634 3.953433 3.643460 5.601562 12.969902 17 C 5.335470 4.585294 4.634535 6.651996 13.781005 18 C 5.988609 4.776033 5.105719 6.936619 13.815885 19 C 5.904228 4.255917 4.629720 6.244320 13.069979 20 C 5.225070 3.509469 3.599590 5.140904 12.251280 21 C 5.815181 4.641183 3.790608 2.377688 9.942518 22 C 6.774210 5.864406 4.853705 1.342201 8.912346 23 C 8.481447 7.983353 6.802889 2.306268 7.767982 24 C 8.889239 8.033603 6.992080 1.340092 6.859985 25 C 10.307815 9.340079 8.353628 2.444311 5.385263 26 C 11.273171 10.477115 9.408823 3.718758 4.828138 27 C 12.593272 11.703351 10.679976 4.866163 3.505533 28 C 13.030034 11.917676 11.011214 5.078034 2.585266 29 C 12.211637 10.937220 10.130742 4.238815 3.503483 30 C 10.847876 9.618455 8.784050 2.854631 4.826055 31 C 14.431196 13.268532 12.392201 6.476520 1.156177 32 H 2.158016 2.102119 3.142817 8.998684 16.464632 33 H 2.150517 3.239566 2.136824 6.605421 14.005484 34 H 4.476988 4.332432 3.786909 5.777837 13.159944 35 H 6.821705 5.669393 6.111627 7.866015 14.506947 36 H 6.327908 4.807740 4.212193 2.541368 9.730062 37 H 9.194197 8.875981 7.643833 3.340657 7.698233 38 H 11.096400 10.512528 9.358406 4.069645 5.625390 39 H 13.367360 12.586521 11.514744 5.823084 3.492437 40 H 12.726174 11.301572 10.600665 4.878308 3.487634 41 H 10.290665 8.910469 8.183148 2.508013 5.638324 42 H 4.209311 2.518143 2.056800 4.749114 11.942978 43 H 3.980767 3.246625 2.079128 4.510261 11.756095 11 12 13 14 15 11 C 0.000000 12 C 2.105350 0.000000 13 C 3.492755 2.533601 0.000000 14 C 4.377971 3.315383 1.559693 0.000000 15 C 4.255700 3.842269 2.586465 1.575801 0.000000 16 C 4.488649 4.092684 3.635388 2.574638 1.398918 17 C 5.001331 5.093333 4.781475 3.846942 2.400259 18 C 5.349401 5.818457 5.163212 4.388469 2.812675 19 C 5.111231 5.608350 4.466634 3.874809 2.422459 20 C 4.558247 4.688073 3.186364 2.608973 1.398749 21 C 5.726490 4.683509 2.498169 1.482418 2.460712 22 C 6.874046 5.544170 3.553952 2.576622 3.659454 23 C 8.851830 7.184513 5.603454 4.746555 5.899918 24 C 9.052687 7.614169 5.651209 4.804120 5.817426 25 C 10.413078 9.035825 6.969373 6.176480 7.099678 26 C 11.492861 9.972427 8.059029 7.303018 8.313988 27 C 12.761219 11.296990 9.299705 8.567315 9.516087 28 C 13.054947 11.766767 9.589651 8.864020 9.672945 29 C 12.121540 10.991464 8.699808 7.967645 8.657105 30 C 10.782166 9.627278 7.362644 6.593531 7.320902 31 C 14.426762 13.172054 10.961734 10.259222 11.029316 32 H 1.079694 3.147095 4.479578 5.334231 5.009725 33 H 3.162538 1.078179 2.866161 3.432244 4.239870 34 H 4.666992 3.898100 3.876110 2.797993 2.178846 35 H 6.136437 6.774886 6.234284 5.471113 3.895826 36 H 6.014282 5.298722 2.914061 2.198601 2.700130 37 H 9.672786 7.896340 6.511943 5.691906 6.861628 38 H 11.442593 9.782994 8.078095 7.340108 8.449883 39 H 13.606559 12.058079 10.159314 9.445759 10.445645 40 H 12.529088 11.548615 9.171291 8.466042 9.025822 41 H 10.113864 9.123103 6.769140 6.000254 6.588001 42 H 3.763396 3.339202 1.086284 2.189261 2.867953 43 H 4.123705 2.770004 1.090652 2.158497 3.512688 16 17 18 19 20 16 C 0.000000 17 C 1.385606 0.000000 18 C 2.437234 1.397205 0.000000 19 C 2.785762 2.380576 1.381499 0.000000 20 C 2.394276 2.722965 2.379952 1.363196 0.000000 21 C 3.556974 4.697086 5.028227 4.326570 3.063500 22 C 4.512498 5.690010 6.145655 5.557594 4.369326 23 C 6.472600 7.672278 8.307687 7.878967 6.749815 24 C 6.580146 7.675528 8.084655 7.493283 6.400939 25 C 7.894010 8.903716 9.197269 8.547112 7.526304 26 C 9.030255 10.082648 10.468735 9.878075 8.839946 27 C 10.261138 11.253376 11.552930 10.920744 9.935027 28 C 10.495347 11.383355 11.516805 10.801448 9.900063 29 C 9.541616 10.359361 10.379151 9.603124 8.751293 30 C 8.208402 9.079816 9.164264 8.406485 7.492429 31 C 11.858182 12.700623 12.775500 12.041179 11.188352 32 H 5.151822 5.416744 5.613163 5.436751 5.115295 33 H 4.412440 5.552772 6.432738 6.282518 5.283066 34 H 1.081437 2.125388 3.398921 3.865566 3.395641 35 H 3.403565 2.146265 1.086818 2.174081 3.381458 36 H 3.954766 4.877992 4.902451 3.972357 2.769758 37 H 7.331511 8.536766 9.250236 8.890885 7.776036 38 H 9.079909 10.202885 10.721813 10.210158 9.126564 39 H 11.145808 12.166174 12.525565 11.929928 10.928203 40 H 9.949353 10.666808 10.548799 9.716749 8.958052 41 H 7.536746 8.332890 8.303221 7.482402 6.617007 42 H 4.116693 5.082561 5.171156 4.229127 2.967734 43 H 4.487269 5.726712 6.197995 5.515897 4.203218 21 22 23 24 25 21 C 0.000000 22 C 1.380460 0.000000 23 C 3.795636 2.430420 0.000000 24 C 3.530862 2.229338 1.405110 0.000000 25 C 4.813060 3.615113 2.557770 1.474850 0.000000 26 C 6.023859 4.734384 3.020188 2.508945 1.403303 27 C 7.227875 5.996237 4.404627 3.780683 2.424636 28 C 7.435534 6.351173 5.222242 4.274751 2.799999 29 C 6.498759 5.572811 4.975918 3.767053 2.424558 30 C 5.131534 4.188816 3.803183 2.489587 1.404306 31 C 8.816549 7.765409 6.625154 5.703839 4.229095 32 H 6.656574 7.856990 9.893287 10.049445 11.390683 33 H 4.699392 5.313650 6.640034 7.243283 8.684482 34 H 3.865323 4.590786 6.252852 6.588342 7.964538 35 H 6.061757 7.141093 9.256038 9.001116 10.055722 36 H 1.083149 2.079507 4.452326 3.858057 4.919058 37 H 4.840365 3.491203 1.079262 2.237245 2.941903 38 H 6.197425 4.842014 2.713865 2.743909 2.167285 39 H 8.154837 6.878030 5.053188 4.652109 3.405252 40 H 6.984614 6.216198 5.919428 4.633363 3.405850 41 H 4.520410 3.815133 4.085234 2.686659 2.152265 42 H 2.703426 3.876396 6.067949 5.873446 7.064213 43 H 2.759859 3.449136 5.158293 5.330790 6.642068 26 27 28 29 30 26 C 0.000000 27 C 1.386369 0.000000 28 C 2.412952 1.402975 0.000000 29 C 2.792792 2.430180 1.403474 0.000000 30 C 2.419441 2.793095 2.412933 1.385530 0.000000 31 C 3.718811 2.452154 1.429097 2.453917 3.719447 32 H 12.502630 13.754877 14.000272 13.023016 11.697078 33 H 9.506351 10.858165 11.443546 10.778284 9.416189 34 H 8.986537 10.270381 10.642728 9.802230 8.451107 35 H 11.329734 12.370635 12.278089 11.117545 9.953934 36 H 6.239325 7.318149 7.322063 6.239147 4.937021 37 H 2.886222 4.215987 5.265118 5.302849 4.317095 38 H 1.082502 2.127130 3.385490 3.875130 3.408849 39 H 2.145036 1.082403 2.159086 3.411351 3.875491 40 H 3.875474 3.411192 2.159219 1.082688 2.144833 41 H 3.398406 3.874585 3.394435 2.141006 1.081507 42 H 8.235283 9.390215 9.533522 8.547022 7.264392 43 H 7.612020 8.867097 9.262877 8.489914 7.171767 31 32 33 34 35 31 C 0.000000 32 H 15.358521 0.000000 33 H 12.858719 4.175430 0.000000 34 H 12.031128 5.403068 3.991650 0.000000 35 H 13.495879 6.255830 7.412741 4.266110 0.000000 36 H 8.641677 6.851304 5.481169 4.500295 5.882308 37 H 6.594742 10.729710 7.245921 7.003694 10.184520 38 H 4.577360 12.482279 9.213187 8.910393 11.614082 39 H 2.675953 14.619436 11.552848 11.087484 13.348663 40 H 2.677823 13.380885 11.421205 10.309643 11.226378 41 H 4.592183 10.982447 9.022996 7.894708 9.072670 42 H 10.856436 4.607662 3.838143 4.586068 6.204287 43 H 10.636136 5.150334 2.766597 4.545515 7.277196 36 37 38 39 40 36 H 0.000000 37 H 5.528826 0.000000 38 H 6.584387 2.222055 0.000000 39 H 8.311143 4.654449 2.446181 0.000000 40 H 6.570565 6.324797 4.957783 4.306213 0.000000 41 H 4.149902 4.806672 4.304365 4.956983 2.469216 42 H 2.698298 7.038343 8.381853 10.300836 8.907520 43 H 3.319274 5.984812 7.542871 9.663291 9.045262 41 42 43 41 H 0.000000 42 H 6.571485 0.000000 43 H 6.709207 1.773705 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): 0.3084247 0.0577891 0.0547212 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 2788.6617614979 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.62D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-20410.chk" B after Tr= -0.040126 0.008764 -0.004665 Rot= 0.999999 -0.000031 -0.000325 0.001091 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= 38042163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2326 2145. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2043 742. Error on total polarization charges = 0.02512 SCF Done: E(RB3LYP) = -1755.13294933 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 -0.000202484 0.001945881 0.004594102 2 9 -0.002278539 -0.001713504 -0.002049427 3 9 0.002894335 0.002191900 0.004144242 4 8 0.000396809 0.002061817 0.000186592 5 1 0.000288345 -0.000151863 0.000044248 6 7 0.000764404 -0.001408750 -0.001640348 7 7 0.000094303 0.001762146 0.001221593 8 7 0.000411194 -0.000019969 -0.003254638 9 7 -0.000939966 -0.002171565 0.003975313 10 7 -0.000024871 -0.000159507 0.000142032 11 6 -0.000975993 -0.001893495 0.002649150 12 6 -0.000100127 0.001250610 0.000456583 13 6 0.001007396 0.000722134 0.001992176 14 6 -0.001419519 -0.002238218 -0.003500416 15 6 0.003675878 0.000447618 0.003685695 16 6 -0.000845636 -0.000684743 -0.000882127 17 6 0.002106432 0.004364234 0.001811010 18 6 -0.001389935 -0.007860806 -0.000482351 19 6 0.002568102 0.011136110 0.001285060 20 6 -0.006769026 -0.008682262 -0.004743134 21 6 -0.000373884 0.000033253 0.001418144 22 6 0.000527173 -0.000717214 -0.004620245 23 6 0.000378192 -0.004223662 -0.005216301 24 6 0.000551392 0.006595747 0.000239819 25 6 -0.000212288 -0.000321178 0.000431814 26 6 0.000195767 -0.000391099 -0.000669646 27 6 -0.000182392 0.000518002 0.000740603 28 6 0.000176097 -0.000945238 -0.000429156 29 6 -0.000144920 0.000420926 0.000318655 30 6 0.000278475 -0.000555910 -0.000570761 31 6 -0.000018597 0.000501961 0.000049192 32 1 -0.000108321 -0.000096366 0.000233220 33 1 0.000057571 -0.000045382 -0.000262520 34 1 -0.000551064 0.000252268 -0.000166718 35 1 -0.000021080 -0.000042234 -0.000367146 36 1 0.000441938 0.000646218 -0.000457049 37 1 -0.000005867 0.000041205 0.000246046 38 1 -0.000120417 0.000163069 0.000079726 39 1 0.000000023 0.000073264 -0.000050190 40 1 0.000012529 -0.000126201 0.000010547 41 1 -0.000056312 0.000088662 -0.000007417 42 1 -0.000030517 -0.000530041 -0.000169590 43 1 -0.000054597 -0.000237818 -0.000416381 ------------------------------------------------------------------- Cartesian Forces: Max 0.011136110 RMS 0.002275663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006413738 RMS 0.001118842 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= -1.73D-03 DEPred=-1.51D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 5.0454D-01 7.0003D-01 Trust test= 1.15D+00 RLast= 2.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00350 0.01003 0.01076 0.01089 Eigenvalues --- 0.01300 0.01366 0.01469 0.01507 0.01608 Eigenvalues --- 0.01690 0.01695 0.01755 0.01774 0.01899 Eigenvalues --- 0.01963 0.02022 0.02055 0.02059 0.02115 Eigenvalues --- 0.02121 0.02156 0.02157 0.02163 0.02172 Eigenvalues --- 0.02183 0.02189 0.02192 0.02218 0.02246 Eigenvalues --- 0.02284 0.02286 0.02383 0.02417 0.02460 Eigenvalues --- 0.02488 0.02528 0.04214 0.05379 0.05504 Eigenvalues --- 0.06790 0.07414 0.09470 0.12102 0.12885 Eigenvalues --- 0.15986 0.15989 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16065 Eigenvalues --- 0.16163 0.17177 0.18385 0.22001 0.22039 Eigenvalues --- 0.22071 0.22968 0.23489 0.23513 0.23703 Eigenvalues --- 0.23826 0.24069 0.24363 0.24971 0.24976 Eigenvalues --- 0.24986 0.24989 0.24997 0.24999 0.24999 Eigenvalues --- 0.25000 0.25541 0.26490 0.26973 0.29641 Eigenvalues --- 0.33355 0.34366 0.34591 0.35089 0.35163 Eigenvalues --- 0.35229 0.35507 0.35538 0.35554 0.35655 Eigenvalues --- 0.35719 0.35724 0.36015 0.36039 0.36129 Eigenvalues --- 0.38631 0.40990 0.41434 0.41466 0.42183 Eigenvalues --- 0.42461 0.42640 0.43921 0.45154 0.45202 Eigenvalues --- 0.46010 0.46400 0.46579 0.46875 0.47425 Eigenvalues --- 0.47963 0.48761 0.50051 0.50584 0.51999 Eigenvalues --- 0.52737 0.53359 0.54008 0.54197 0.55153 Eigenvalues --- 0.59092 0.62484 1.30737 RFO step: Lambda=-3.33565828D-03 EMin= 2.29999917D-03 Quartic linear search produced a step of 0.25994. Iteration 1 RMS(Cart)= 0.10077001 RMS(Int)= 0.00559885 Iteration 2 RMS(Cart)= 0.01003153 RMS(Int)= 0.00017020 Iteration 3 RMS(Cart)= 0.00009264 RMS(Int)= 0.00016187 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37993 -0.00107 -0.00200 -0.01308 -0.01510 3.36482 R2 3.19915 -0.00362 -0.00605 -0.03781 -0.04388 3.15528 R3 2.57397 0.00350 0.00326 0.02161 0.02488 2.59884 R4 2.60859 0.00532 0.00370 0.02874 0.03244 2.64103 R5 1.82519 -0.00026 -0.00009 -0.00101 -0.00110 1.82409 R6 2.68898 -0.00200 -0.00089 -0.00990 -0.01078 2.67820 R7 2.57786 -0.00023 0.00022 0.00035 0.00057 2.57843 R8 2.49817 -0.00050 0.00215 0.00748 0.00963 2.50780 R9 2.57767 -0.00168 0.00070 -0.00159 -0.00089 2.57678 R10 2.49426 0.00034 0.00014 0.00128 0.00142 2.49568 R11 2.55290 -0.00012 -0.00179 -0.00741 -0.00920 2.54370 R12 2.73832 0.00070 0.00121 0.00720 0.00840 2.74672 R13 2.53639 0.00273 0.00081 0.00976 0.01056 2.54695 R14 2.53241 -0.00253 -0.00250 -0.01588 -0.01836 2.51405 R15 2.18486 0.00008 0.00029 0.00123 0.00152 2.18638 R16 2.04033 -0.00027 -0.00007 -0.00129 -0.00137 2.03896 R17 2.03746 -0.00010 -0.00035 -0.00177 -0.00212 2.03534 R18 2.94739 0.00085 0.00087 0.00762 0.00850 2.95589 R19 2.05278 -0.00054 -0.00014 -0.00259 -0.00273 2.05005 R20 2.06103 -0.00016 -0.00066 -0.00319 -0.00385 2.05718 R21 2.97783 -0.00146 0.00002 -0.00748 -0.00745 2.97038 R22 2.80136 0.00063 0.00018 0.00316 0.00334 2.80470 R23 2.64357 0.00095 -0.00089 -0.00106 -0.00213 2.64145 R24 2.64325 -0.00121 0.00102 0.00069 0.00191 2.64516 R25 2.61842 -0.00026 -0.00069 -0.00387 -0.00491 2.61351 R26 2.04362 -0.00022 -0.00040 -0.00237 -0.00277 2.04085 R27 2.64033 -0.00218 0.00029 -0.00527 -0.00514 2.63519 R28 2.61065 0.00496 0.00425 0.03024 0.03465 2.64530 R29 2.05379 0.00022 -0.00011 0.00041 0.00031 2.05409 R30 2.57607 0.00259 0.00150 0.01287 0.01471 2.59078 R31 2.60869 -0.00104 -0.00226 -0.01185 -0.01412 2.59457 R32 2.04685 0.00059 0.00009 0.00256 0.00265 2.04950 R33 2.65527 0.00362 0.00357 0.02449 0.02808 2.68335 R34 2.03951 0.00011 -0.00023 -0.00050 -0.00072 2.03879 R35 2.78706 -0.00017 -0.00032 -0.00189 -0.00221 2.78485 R36 2.65186 -0.00001 0.00018 0.00069 0.00086 2.65272 R37 2.65375 -0.00039 0.00052 0.00089 0.00141 2.65517 R38 2.61986 0.00055 -0.00028 0.00047 0.00019 2.62005 R39 2.04563 -0.00019 -0.00078 -0.00378 -0.00456 2.04107 R40 2.65124 -0.00047 0.00027 -0.00030 -0.00002 2.65121 R41 2.04545 -0.00009 -0.00064 -0.00287 -0.00351 2.04193 R42 2.65218 0.00005 0.00038 0.00164 0.00202 2.65420 R43 2.70060 0.00030 -0.00050 -0.00099 -0.00149 2.69911 R44 2.61827 0.00030 -0.00064 -0.00171 -0.00235 2.61592 R45 2.04598 -0.00012 -0.00055 -0.00264 -0.00319 2.04279 R46 2.04375 0.00006 -0.00053 -0.00188 -0.00241 2.04134 A1 1.54469 0.00131 -0.00097 0.00272 0.00166 1.54635 A2 1.92128 0.00037 0.00109 0.00734 0.00843 1.92972 A3 1.80129 -0.00207 0.00231 -0.00215 0.00016 1.80145 A4 1.79838 -0.00201 0.00255 -0.00137 0.00119 1.79957 A5 1.90527 0.00111 -0.00035 0.00404 0.00367 1.90894 A6 2.11628 -0.00004 0.00161 0.00637 0.00795 2.12423 A7 2.26153 -0.00107 -0.00124 -0.01024 -0.01151 2.25001 A8 1.96228 0.00082 -0.00232 -0.00383 -0.00615 1.95613 A9 1.99626 0.00234 -0.00339 0.00045 -0.00295 1.99331 A10 2.15733 -0.00114 0.00166 -0.00018 0.00148 2.15881 A11 2.12957 -0.00119 0.00173 -0.00030 0.00142 2.13100 A12 1.92357 0.00063 -0.00112 -0.00094 -0.00207 1.92150 A13 2.21616 -0.00057 0.00143 0.00176 0.00318 2.21934 A14 2.14346 -0.00006 -0.00032 -0.00083 -0.00117 2.14229 A15 1.96997 -0.00018 -0.00194 -0.00928 -0.01125 1.95872 A16 1.87755 0.00017 0.00056 0.00652 0.00713 1.88468 A17 1.90389 -0.00035 -0.00027 -0.00944 -0.00975 1.89414 A18 1.92655 0.00023 0.00081 0.00867 0.00950 1.93604 A19 1.88051 0.00006 0.00095 0.00142 0.00225 1.88277 A20 1.90467 0.00007 -0.00009 0.00213 0.00202 1.90668 A21 1.82765 -0.00124 0.00038 -0.00336 -0.00310 1.82455 A22 1.95471 0.00048 0.00235 0.01827 0.02058 1.97529 A23 1.94678 0.00133 0.00135 0.01546 0.01685 1.96362 A24 1.94003 0.00193 0.00035 0.01545 0.01532 1.95535 A25 1.92656 -0.00041 -0.00396 -0.02358 -0.02750 1.89906 A26 1.86939 -0.00198 -0.00052 -0.02165 -0.02220 1.84719 A27 2.09027 0.00191 -0.00167 0.00427 0.00224 2.09251 A28 2.13763 -0.00092 0.00328 0.00864 0.01156 2.14919 A29 2.05424 -0.00096 -0.00151 -0.01090 -0.01275 2.04149 A30 2.07839 -0.00064 -0.00210 -0.01378 -0.01648 2.06191 A31 2.13615 0.00083 -0.00024 0.00591 0.00582 2.14197 A32 2.06741 -0.00020 0.00265 0.00868 0.01150 2.07891 A33 2.05894 -0.00043 -0.00163 -0.00832 -0.00979 2.04915 A34 2.08951 -0.00063 0.00041 -0.00136 -0.00079 2.08872 A35 2.13424 0.00106 0.00146 0.01011 0.01100 2.14524 A36 2.05774 0.00253 0.00534 0.03628 0.04159 2.09933 A37 2.07721 -0.00143 -0.00290 -0.02080 -0.02382 2.05339 A38 2.14732 -0.00111 -0.00207 -0.01493 -0.01713 2.13019 A39 2.09872 -0.00641 -0.01188 -0.07882 -0.08985 2.00886 A40 2.05725 -0.00304 -0.00339 -0.02945 -0.03355 2.02369 A41 2.08562 -0.00138 -0.00528 -0.02800 -0.03399 2.05163 A42 2.13943 0.00446 0.00878 0.05953 0.06840 2.20783 A43 2.23898 0.00111 -0.00027 0.00561 0.00534 2.24431 A44 2.04383 -0.00120 0.00018 -0.00798 -0.00781 2.03602 A45 2.00036 0.00010 0.00008 0.00234 0.00242 2.00278 A46 1.96595 -0.00130 0.00234 0.00267 0.00494 1.97090 A47 2.19237 0.00083 -0.00040 0.00247 0.00206 2.19443 A48 2.12374 0.00046 -0.00199 -0.00574 -0.00774 2.11600 A49 1.95705 0.00006 0.00162 0.00622 0.00775 1.96479 A50 2.09245 0.00020 -0.00129 -0.00295 -0.00431 2.08815 A51 2.23354 -0.00025 -0.00033 -0.00290 -0.00330 2.23023 A52 1.99460 -0.00088 -0.00069 -0.00736 -0.00804 1.98656 A53 2.10236 0.00114 0.00170 0.01264 0.01432 2.11668 A54 2.18620 -0.00026 -0.00098 -0.00530 -0.00629 2.17991 A55 2.11706 0.00019 -0.00196 -0.00671 -0.00867 2.10839 A56 2.08873 -0.00037 0.00050 0.00002 0.00052 2.08925 A57 2.07740 0.00018 0.00146 0.00670 0.00815 2.08555 A58 2.10693 -0.00011 -0.00088 -0.00402 -0.00490 2.10203 A59 2.10851 0.00013 0.00090 0.00441 0.00531 2.11381 A60 2.06771 -0.00002 -0.00002 -0.00037 -0.00039 2.06732 A61 2.09052 -0.00010 -0.00087 -0.00394 -0.00481 2.08571 A62 2.09707 0.00008 -0.00055 -0.00163 -0.00218 2.09489 A63 2.09559 0.00003 0.00142 0.00558 0.00699 2.10258 A64 2.09400 0.00018 0.00198 0.00873 0.01070 2.10471 A65 2.09365 0.00004 -0.00077 -0.00281 -0.00358 2.09007 A66 2.09553 -0.00022 -0.00121 -0.00592 -0.00713 2.08840 A67 2.09091 -0.00007 -0.00135 -0.00569 -0.00703 2.08388 A68 2.09468 0.00000 0.00142 0.00552 0.00694 2.10162 A69 2.09759 0.00006 -0.00008 0.00017 0.00009 2.09769 A70 2.10660 -0.00007 -0.00034 -0.00177 -0.00211 2.10449 A71 2.08369 0.00011 0.00147 0.00658 0.00805 2.09173 A72 2.09289 -0.00004 -0.00113 -0.00481 -0.00594 2.08695 A73 3.14673 -0.00043 0.00176 -0.02304 -0.02128 3.12545 A74 3.14212 -0.00004 0.00023 -0.00170 -0.00147 3.14065 D1 -0.01754 0.00040 -0.00283 0.02037 0.01759 0.00005 D2 3.07362 0.00023 -0.00400 0.00684 0.00282 3.07644 D3 0.01111 -0.00040 0.00339 -0.01937 -0.01600 -0.00489 D4 3.13582 -0.00008 0.00293 0.00225 0.00517 3.14099 D5 -2.84499 -0.00080 -0.00465 -0.02523 -0.02985 -2.87484 D6 -0.74072 0.00102 -0.00272 0.00126 -0.00166 -0.74237 D7 1.35433 -0.00025 -0.00086 -0.00311 -0.00380 1.35053 D8 -0.00036 0.00017 -0.00102 0.00491 0.00390 0.00354 D9 3.13510 0.00003 -0.00071 -0.00148 -0.00218 3.13292 D10 -0.00187 -0.00007 0.00063 -0.00067 -0.00004 -0.00192 D11 -3.14031 -0.00004 0.00222 0.00592 0.00814 -3.13218 D12 -0.00338 0.00014 -0.00050 0.00606 0.00558 0.00220 D13 -3.13046 0.00005 -0.00167 -0.00462 -0.00639 -3.13685 D14 0.00233 -0.00019 0.00095 -0.00686 -0.00593 -0.00360 D15 -3.13324 -0.00005 0.00064 -0.00060 0.00005 -3.13319 D16 0.00343 -0.00004 -0.00011 -0.00346 -0.00357 -0.00014 D17 -3.14116 -0.00007 -0.00162 -0.00972 -0.01132 3.13071 D18 3.12893 0.00008 0.00123 0.00858 0.00975 3.13868 D19 -0.01566 0.00005 -0.00029 0.00233 0.00201 -0.01365 D20 1.77546 0.00027 -0.00040 0.01085 0.01041 1.78586 D21 -0.35410 -0.00003 -0.00058 0.00131 0.00073 -0.35337 D22 -2.41797 -0.00001 -0.00063 0.00026 -0.00033 -2.41829 D23 -1.34835 0.00014 -0.00185 -0.00241 -0.00431 -1.35265 D24 2.80528 -0.00016 -0.00203 -0.01195 -0.01399 2.79129 D25 0.74141 -0.00015 -0.00208 -0.01301 -0.01504 0.72637 D26 0.01930 -0.00027 0.00143 -0.01566 -0.01419 0.00511 D27 -3.07412 -0.00012 0.00251 -0.00300 -0.00047 -3.07459 D28 -0.01090 -0.00005 0.00124 0.00072 0.00198 -0.00892 D29 3.13736 0.00010 -0.00108 0.00448 0.00341 3.14077 D30 1.15026 -0.00028 0.00347 -0.02185 -0.01843 1.13184 D31 -0.96373 -0.00115 0.00023 -0.05008 -0.04990 -1.01363 D32 -3.03553 0.00036 0.00324 -0.01771 -0.01436 -3.04989 D33 -3.03117 -0.00002 0.00345 -0.01366 -0.01029 -3.04146 D34 1.13802 -0.00089 0.00021 -0.04190 -0.04176 1.09626 D35 -0.93377 0.00062 0.00321 -0.00953 -0.00623 -0.94000 D36 -0.95291 0.00023 0.00437 -0.00526 -0.00094 -0.95385 D37 -3.06691 -0.00063 0.00113 -0.03350 -0.03241 -3.09932 D38 1.14448 0.00087 0.00413 -0.00113 0.00312 1.14761 D39 0.00276 -0.00032 0.02130 -0.14568 -0.12446 -0.12170 D40 -3.08836 -0.00083 0.01922 -0.19349 -0.17455 3.02027 D41 2.04044 -0.00032 0.02349 -0.12825 -0.10449 1.93594 D42 -1.05068 -0.00083 0.02141 -0.17606 -0.15458 -1.20527 D43 -2.13691 -0.00094 0.01851 -0.16170 -0.14307 -2.27998 D44 1.05516 -0.00146 0.01644 -0.20950 -0.19316 0.86200 D45 0.12598 -0.00039 -0.00344 -0.01630 -0.01980 0.10618 D46 -3.02115 -0.00038 -0.00550 -0.02218 -0.02772 -3.04887 D47 -1.89824 0.00059 -0.00229 -0.00689 -0.00887 -1.90711 D48 1.23782 0.00060 -0.00434 -0.01278 -0.01680 1.22102 D49 2.27057 -0.00028 -0.00004 0.00152 0.00120 2.27178 D50 -0.87655 -0.00028 -0.00210 -0.00436 -0.00672 -0.88328 D51 -3.12193 0.00001 -0.00285 -0.01725 -0.02019 3.14107 D52 -0.03476 -0.00001 0.00298 0.00059 0.00346 -0.03129 D53 -0.02842 0.00050 -0.00071 0.02883 0.02754 -0.00088 D54 3.05875 0.00048 0.00512 0.04668 0.05119 3.10994 D55 0.06625 -0.00076 -0.00068 -0.03535 -0.03621 0.03004 D56 -3.12097 0.00017 0.00172 0.01693 0.01832 -3.10265 D57 -3.02586 -0.00134 -0.00270 -0.08263 -0.08532 -3.11118 D58 0.07011 -0.00041 -0.00030 -0.03034 -0.03079 0.03932 D59 3.12985 0.00002 -0.00443 -0.01697 -0.02159 3.10825 D60 -0.04560 -0.00005 0.00174 -0.00246 -0.00112 -0.04673 D61 0.04052 0.00001 -0.00990 -0.03406 -0.04422 -0.00370 D62 -3.13493 -0.00007 -0.00374 -0.01955 -0.02376 3.12450 D63 -3.09660 -0.00030 0.00532 -0.00413 0.00086 -3.09574 D64 0.08932 -0.00021 -0.00158 -0.01721 -0.01890 0.07042 D65 0.07942 -0.00023 -0.00089 -0.01876 -0.01989 0.05953 D66 -3.01785 -0.00014 -0.00779 -0.03184 -0.03965 -3.05749 D67 -0.03789 0.00026 -0.00037 0.01664 0.01632 -0.02157 D68 3.05746 0.00016 0.00681 0.03019 0.03688 3.09434 D69 3.05873 0.00094 0.00350 0.06101 0.06434 3.12307 D70 -0.03652 0.00004 0.00099 0.00789 0.00897 -0.02755 D71 0.04976 0.00034 -0.00123 0.01298 0.01172 0.06148 D72 3.13666 0.00010 -0.00239 -0.00144 -0.00383 3.13283 D73 -3.08641 0.00034 0.00079 0.01876 0.01954 -3.06686 D74 0.00049 0.00010 -0.00038 0.00435 0.00400 0.00449 D75 -0.00289 0.00036 -0.00343 0.01540 0.01197 0.00908 D76 3.13167 0.00021 -0.00095 0.01151 0.01056 -3.14095 D77 -3.12590 -0.00000 -0.00292 -0.00838 -0.01132 -3.13722 D78 0.00865 -0.00015 -0.00044 -0.01228 -0.01272 -0.00407 D79 -3.00494 -0.00013 0.00064 -0.00795 -0.00732 -3.01226 D80 0.13542 -0.00013 0.00051 -0.00839 -0.00787 0.12755 D81 0.14410 0.00004 -0.00196 -0.00376 -0.00573 0.13837 D82 -2.99872 0.00004 -0.00209 -0.00419 -0.00628 -3.00501 D83 -3.14043 -0.00003 -0.00076 -0.00396 -0.00472 3.13803 D84 0.01095 -0.00004 -0.00138 -0.00681 -0.00819 0.00276 D85 0.00238 -0.00003 -0.00064 -0.00352 -0.00416 -0.00178 D86 -3.12942 -0.00004 -0.00125 -0.00637 -0.00763 -3.13704 D87 3.13970 0.00001 0.00086 0.00353 0.00439 -3.13909 D88 0.00010 0.00003 0.00101 0.00491 0.00593 0.00603 D89 -0.00309 0.00001 0.00074 0.00309 0.00383 0.00074 D90 3.14049 0.00003 0.00088 0.00448 0.00537 -3.13732 D91 -0.00030 0.00002 0.00008 0.00125 0.00133 0.00102 D92 -3.13908 0.00001 -0.00009 0.00006 -0.00003 -3.13912 D93 3.13172 0.00003 0.00068 0.00406 0.00474 3.13646 D94 -0.00706 0.00002 0.00051 0.00287 0.00338 -0.00368 D95 -0.00111 0.00000 0.00040 0.00149 0.00188 0.00077 D96 3.14105 0.00000 0.00007 0.00052 0.00060 -3.14154 D97 3.13767 0.00001 0.00056 0.00267 0.00323 3.14090 D98 -0.00335 0.00002 0.00024 0.00171 0.00195 -0.00141 D99 0.00041 -0.00002 -0.00030 -0.00191 -0.00221 -0.00180 D100 3.14126 -0.00001 -0.00050 -0.00219 -0.00268 3.13857 D101 3.14143 -0.00002 0.00003 -0.00094 -0.00092 3.14051 D102 -0.00091 -0.00001 -0.00017 -0.00122 -0.00140 -0.00230 D103 0.00171 0.00001 -0.00027 -0.00041 -0.00068 0.00103 D104 3.14130 -0.00001 -0.00042 -0.00179 -0.00220 3.13910 D105 -3.13913 0.00000 -0.00007 -0.00014 -0.00021 -3.13934 D106 0.00045 -0.00001 -0.00022 -0.00151 -0.00173 -0.00127 Item Value Threshold Converged? Maximum Force 0.006414 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.678805 0.001800 NO RMS Displacement 0.105736 0.001200 NO Predicted change in Energy=-2.128438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.083791 5.338856 7.711001 2 9 0 -0.216827 7.522150 1.226714 3 9 0 2.642014 10.159255 5.053360 4 8 0 2.645465 5.893021 4.988769 5 1 0 1.709693 5.681587 4.882175 6 7 0 5.333940 5.994797 1.728373 7 7 0 5.001491 8.068482 2.548720 8 7 0 4.768693 7.133038 3.513124 9 7 0 1.836999 7.742996 8.718856 10 7 0 0.064973 9.117008 15.998854 11 6 0 5.333975 7.339772 1.498686 12 6 0 4.972906 5.904563 3.002199 13 6 0 4.362160 7.506732 4.857651 14 6 0 2.830481 7.294246 5.093227 15 6 0 1.957957 8.111224 4.072450 16 6 0 1.223500 7.440233 3.090527 17 6 0 0.467813 8.194753 2.211692 18 6 0 0.366178 9.582823 2.298397 19 6 0 1.100298 10.285599 3.261053 20 6 0 1.869905 9.508130 4.087393 21 6 0 2.476172 7.815503 6.436937 22 6 0 2.122397 7.112792 7.562167 23 6 0 1.685523 5.523644 9.321943 24 6 0 1.597803 6.887067 9.708843 25 6 0 1.265291 7.359038 11.064724 26 6 0 1.166524 6.457005 12.135763 27 6 0 0.857374 6.909831 13.409212 28 6 0 0.641770 8.279702 13.621981 29 6 0 0.735639 9.191777 12.558002 30 6 0 1.046119 8.728307 11.291097 31 6 0 0.323048 8.752036 14.931709 32 1 0 5.592331 7.785008 0.550429 33 1 0 4.858492 5.005309 3.583835 34 1 0 1.246057 6.366566 2.976209 35 1 0 -0.314011 10.082578 1.613477 36 1 0 2.507428 8.892012 6.564996 37 1 0 1.531891 4.650770 9.937142 38 1 0 1.333867 5.399664 11.992182 39 1 0 0.785283 6.209957 14.229308 40 1 0 0.566212 10.246333 12.724636 41 1 0 1.116762 9.426990 10.470276 42 1 0 4.638150 8.544026 5.014898 43 1 0 4.899473 6.880822 5.568012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.218420 0.000000 3 F 5.532713 5.456236 0.000000 4 O 2.834276 4.999983 4.266724 0.000000 5 H 2.873964 4.523444 4.576902 0.965265 0.000000 6 N 6.839997 5.778882 5.970319 4.227107 4.814533 7 N 6.527861 5.410824 4.026373 4.029557 4.688092 8 N 5.296221 5.498590 4.006629 2.867624 3.652190 9 N 2.618505 7.771690 4.463431 4.241412 4.357262 10 N 9.329446 14.860656 11.292974 11.759039 11.751075 11 C 7.291105 5.560452 5.275589 4.637009 5.228096 12 C 5.553361 5.718589 5.267135 3.059996 3.772610 13 C 4.246441 5.843891 3.167505 2.359724 3.219835 14 C 3.351692 4.928280 2.871478 1.417242 1.975190 15 C 4.576124 3.629725 2.371613 2.496545 2.573019 16 C 5.148268 2.356916 3.641149 2.831815 2.557190 17 C 6.403899 1.375248 4.081849 4.213347 3.871659 18 C 7.089269 2.394739 3.619603 5.103714 4.868325 19 C 6.726036 3.675596 2.367533 4.966618 4.918976 20 C 5.528031 4.059809 1.397572 3.805652 3.911492 21 C 2.812647 5.872369 2.726713 2.412838 2.749249 22 C 1.780588 6.765908 3.980584 2.895483 3.066110 23 C 1.669700 8.552525 6.373740 4.453574 4.442642 24 C 2.573814 8.697282 5.785422 4.936073 4.976185 25 C 3.999817 9.950363 6.772967 6.400884 6.421467 26 C 4.655122 11.047875 8.126756 7.320169 7.315111 27 C 6.036694 12.245084 9.141332 8.668046 8.657100 28 C 6.757787 12.448040 8.997498 9.178420 9.180134 29 C 6.336872 11.493169 7.803200 8.474817 8.496384 30 C 5.038078 10.214775 6.595745 7.093383 7.127209 31 C 8.178547 13.770655 10.244005 10.603284 10.599224 32 H 8.340701 5.854295 5.883689 5.653538 6.185732 33 H 4.984347 6.135907 5.799606 2.767555 3.472459 34 H 4.916933 2.556587 4.543978 2.496594 2.077705 35 H 8.089014 2.591298 4.536161 6.140317 5.843671 36 H 3.757355 6.147791 1.977135 3.390795 3.711481 37 H 2.394527 9.336722 7.444938 5.222033 5.162062 38 H 4.346791 11.081736 8.515410 7.142232 7.125512 39 H 6.703228 13.107002 10.160828 9.431240 9.407582 40 H 7.177947 11.842150 7.947642 9.116921 9.145963 41 H 5.026091 9.531543 5.674997 6.698715 6.753257 42 H 4.905796 6.242225 2.568074 3.316520 4.097198 43 H 3.859809 6.740526 4.013616 2.528206 3.476095 6 7 8 9 10 6 N 0.000000 7 N 2.254698 0.000000 8 N 2.190989 1.363571 0.000000 9 N 8.009472 6.941940 6.005541 0.000000 10 N 15.529225 14.365748 13.489053 7.617503 0.000000 11 C 1.364447 1.320657 2.102438 8.032576 15.529836 12 C 1.327072 2.211109 1.346067 6.774505 14.259054 13 C 3.608695 2.460786 1.453502 4.619650 12.049282 14 C 4.390685 3.433255 2.505869 3.785970 11.397508 15 C 4.622901 3.403920 3.028189 4.662544 12.117512 16 C 4.565136 3.868005 3.583483 5.669755 13.068230 17 C 5.362144 4.547941 4.617200 6.664978 13.823844 18 C 6.154472 4.882829 5.182582 6.838902 13.711682 19 C 6.219632 4.543384 4.843481 6.065902 12.833124 20 C 5.468823 3.774511 3.791282 4.956534 12.053782 21 C 5.801067 4.643217 3.777577 2.370855 9.946760 22 C 6.752560 5.859793 4.837152 1.347790 8.912214 23 C 8.437726 7.959170 6.770410 2.304817 7.753682 24 C 8.856791 8.015496 6.964335 1.330377 6.847368 25 C 10.275335 9.326565 8.327758 2.444866 5.373719 26 C 11.220283 10.450609 9.369234 3.711949 4.817935 27 C 12.542684 11.681886 10.643344 4.863462 3.493677 28 C 12.988270 11.902474 10.978858 5.075161 2.585208 29 C 12.192043 10.938236 10.115026 4.248647 3.506400 30 C 10.830659 9.618185 8.769224 2.865790 4.824595 31 C 14.388866 13.254942 12.359975 6.473774 1.156981 32 H 2.158512 2.103001 3.143407 8.990410 16.461462 33 H 2.155893 3.236501 2.130796 6.556889 13.928984 34 H 4.290232 4.145183 3.644821 5.934792 13.362229 35 H 6.972984 5.760714 6.175947 7.783759 14.422726 36 H 6.306818 4.798857 4.185837 2.531565 9.747506 37 H 9.145811 8.849161 7.609635 3.337540 7.670951 38 H 11.031796 10.476307 9.311124 4.056970 5.610897 39 H 13.304508 12.556538 11.469796 5.815616 3.478661 40 H 12.717098 11.312117 10.592705 4.891612 3.499589 41 H 10.294921 8.926797 8.185400 2.534176 5.636268 42 H 4.217101 2.537753 2.064764 4.712473 11.911740 43 H 3.964421 3.246085 2.074435 4.477712 11.712189 11 12 13 14 15 11 C 0.000000 12 C 2.109679 0.000000 13 C 3.500706 2.526392 0.000000 14 C 4.380671 3.300545 1.564189 0.000000 15 C 4.314730 3.886477 2.600412 1.571858 0.000000 16 C 4.409087 4.052669 3.602546 2.571868 1.397794 17 C 4.991883 5.115245 4.758194 3.833582 2.385356 18 C 5.509068 5.936908 5.179558 4.372808 2.801184 19 C 5.450492 5.852997 4.572852 3.911341 2.474238 20 C 4.837661 4.877700 3.287891 2.614515 1.399758 21 C 5.725354 4.656479 2.479201 1.484184 2.438606 22 C 6.865242 5.511672 3.533572 2.574874 3.633460 23 C 8.821160 7.133803 5.570181 4.725251 5.858922 24 C 9.031644 7.572034 5.617803 4.794705 5.779031 25 C 10.395366 8.992564 6.938312 6.173556 7.066645 26 C 11.458374 9.910385 8.017789 7.284713 8.269210 27 C 12.731277 11.236284 9.261156 8.555497 9.477856 28 C 13.033592 11.712378 9.552605 8.860092 9.641280 29 C 12.119533 10.957809 8.676776 7.981971 8.640964 30 C 10.779844 9.596823 7.340136 6.607123 7.302130 31 C 14.406595 13.116496 10.924827 10.257100 11.000322 32 H 1.078969 3.151339 4.488086 5.339070 5.071461 33 H 3.166014 1.077055 2.850626 3.410326 4.277680 34 H 4.454354 3.755465 3.814433 2.802276 2.179994 35 H 6.279801 6.880105 6.247098 5.456307 3.885180 36 H 6.005524 5.262790 2.876467 2.196207 2.669145 37 H 9.638159 7.842577 6.478284 5.669022 6.822821 38 H 11.396417 9.711710 8.031925 7.309232 8.394296 39 H 13.565980 11.986552 10.114525 9.424781 10.399603 40 H 12.538006 11.523701 9.154457 8.490002 9.019754 41 H 10.130686 9.113150 6.761772 6.033083 6.585669 42 H 3.781289 3.336133 1.084840 2.199035 2.873841 43 H 4.118111 2.746247 1.088614 2.162653 3.521805 16 17 18 19 20 16 C 0.000000 17 C 1.383009 0.000000 18 C 2.439911 1.394485 0.000000 19 C 2.853132 2.423393 1.399833 0.000000 20 C 2.384906 2.684972 2.338222 1.370982 0.000000 21 C 3.592836 4.693616 4.970213 4.252134 2.958531 22 C 4.572832 5.704022 6.073931 5.441596 4.227937 23 C 6.535848 7.692418 8.218747 7.730012 6.581081 24 C 6.651931 7.693775 7.981147 7.305581 6.208438 25 C 7.974720 8.928077 9.088571 8.336022 7.325797 26 C 9.098696 10.099265 10.353023 9.665558 8.635993 27 C 10.338792 11.277731 11.438373 10.697661 9.729989 28 C 10.580862 11.411931 11.401651 10.563271 9.691528 29 C 9.640487 10.397688 10.273701 9.368174 8.552068 30 C 8.303007 9.113435 9.058762 8.179834 7.292468 31 C 11.947603 12.733041 12.660673 11.796615 10.980147 32 H 5.065338 5.402626 5.796569 5.811953 5.416246 33 H 4.402882 5.597623 6.541167 6.489196 5.427763 34 H 1.079972 2.128948 3.402636 3.932074 3.390183 35 H 3.395233 2.129083 1.086980 2.180824 3.349588 36 H 3.978450 4.857721 4.823489 3.852031 2.631455 37 H 7.399482 8.565900 9.167032 8.746870 7.611029 38 H 9.133211 10.208846 10.602109 10.007973 8.924826 39 H 11.215081 12.184551 12.405584 11.705242 10.719738 40 H 10.055957 10.711706 10.449245 9.478723 8.766214 41 H 7.643251 8.375186 8.207757 7.260191 6.427675 42 H 4.072026 5.037030 5.168001 4.315721 3.074564 43 H 4.468070 5.712347 6.208218 5.598955 4.274724 21 22 23 24 25 21 C 0.000000 22 C 1.372990 0.000000 23 C 3.768421 2.411029 0.000000 24 C 3.512675 2.221343 1.419968 0.000000 25 C 4.805310 3.614301 2.565648 1.473681 0.000000 26 C 6.003109 4.718213 3.009669 2.502179 1.403760 27 C 7.214802 5.985767 4.394669 3.773789 2.421736 28 C 7.430031 6.346281 5.213023 4.262169 2.788541 29 C 6.510839 5.586022 4.982927 3.764668 2.422673 30 C 5.142094 4.203948 3.815268 2.489587 1.405055 31 C 8.813296 7.761116 6.614252 5.690469 4.216851 32 H 6.660507 7.852183 9.864905 10.031903 11.377835 33 H 4.659702 5.268285 6.577407 7.189494 8.626404 34 H 3.948321 4.728196 6.416539 6.761878 8.149199 35 H 6.015856 7.081146 9.176190 8.910739 9.961824 36 H 1.084550 2.075625 4.429693 3.838097 4.913295 37 H 4.812342 3.471420 1.078880 2.248887 2.945714 38 H 6.164566 4.814729 2.696147 2.737822 2.168877 39 H 8.133752 6.859574 5.036238 4.642550 3.400791 40 H 7.006571 6.236335 5.927476 4.630751 3.403012 41 H 4.551122 3.850183 4.108317 2.694882 2.156816 42 H 2.688325 3.855648 6.032524 5.832867 7.027145 43 H 2.738804 3.426750 5.124783 5.295993 6.606801 26 27 28 29 30 26 C 0.000000 27 C 1.386469 0.000000 28 C 2.409655 1.402962 0.000000 29 C 2.800523 2.438577 1.404544 0.000000 30 C 2.426267 2.798016 2.407855 1.384288 0.000000 31 C 3.714287 2.448922 1.428310 2.449099 3.711799 32 H 12.472823 13.730770 13.986359 13.028748 11.701273 33 H 9.427276 10.778413 11.369555 10.726608 9.369994 34 H 9.160346 10.454365 10.833176 10.002655 8.646106 35 H 11.227434 12.271016 12.180642 11.030772 9.866120 36 H 6.225811 7.314028 7.325069 6.256614 4.949570 37 H 2.868783 4.196856 5.247810 5.303176 4.323827 38 H 1.080088 2.125000 3.380808 3.880484 3.413823 39 H 2.142266 1.080545 2.161778 3.418622 3.878557 40 H 3.881515 3.418431 2.163002 1.081000 2.142370 41 H 3.405457 3.878236 3.387496 2.135224 1.080229 42 H 8.192348 9.350367 9.493303 8.517488 7.233762 43 H 7.566365 8.821781 9.216904 8.458013 7.142495 31 32 33 34 35 31 C 0.000000 32 H 15.346716 0.000000 33 H 12.782115 4.179329 0.000000 34 H 12.226053 5.175566 3.907929 0.000000 35 H 13.399682 6.426023 7.511042 4.254362 0.000000 36 H 8.648294 6.849606 5.433349 4.565996 5.821985 37 H 6.574753 10.696775 7.180284 7.174973 10.109169 38 H 4.571758 12.439376 9.125722 9.068096 11.504899 39 H 2.677534 14.584245 11.461601 11.263617 13.242538 40 H 2.676420 13.398929 11.377444 10.514114 11.147172 41 H 4.581476 11.005916 8.998604 8.095921 8.995543 42 H 10.816955 4.627964 3.823481 4.517065 6.201670 43 H 10.588858 5.145264 2.730602 4.508808 7.284916 36 37 38 39 40 36 H 0.000000 37 H 5.505558 0.000000 38 H 6.559579 2.196189 0.000000 39 H 8.300655 4.627221 2.441773 0.000000 40 H 6.598762 6.325582 4.961450 4.313277 0.000000 41 H 4.179876 4.823779 4.310764 4.958780 2.461009 42 H 2.657796 7.002483 8.335934 10.256598 8.883613 43 H 3.280357 5.950045 7.495154 9.612214 9.017820 41 42 43 41 H 0.000000 42 H 6.552935 0.000000 43 H 6.695078 1.772138 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): 0.3083949 0.0584589 0.0548508 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 2789.8930884114 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.16D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.23D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-20410.chk" B after Tr= 0.022370 0.004067 -0.000555 Rot= 0.999999 -0.000510 -0.000061 -0.001323 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= 38106288. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 956 292. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1968 1859. Error on total polarization charges = 0.02577 SCF Done: E(RB3LYP) = -1755.13165159 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 -0.000009994 -0.000236301 -0.002642982 2 9 -0.000201182 0.001991078 0.002268920 3 9 0.005645659 0.005051293 -0.001951872 4 8 -0.000689872 0.001423760 0.000349887 5 1 -0.001238414 0.000255098 -0.001119798 6 7 -0.000374273 -0.002023538 0.001306060 7 7 -0.001211389 0.003310995 0.001282098 8 7 0.000516196 0.003390400 0.000157729 9 7 -0.001084654 -0.002778308 0.002105654 10 7 0.000437074 0.000059731 -0.002021893 11 6 -0.001007806 -0.003557179 0.005371169 12 6 0.002229838 0.000248892 -0.005742691 13 6 -0.000862042 -0.000841814 -0.003759928 14 6 -0.000174214 0.005045120 -0.001206655 15 6 0.000725956 -0.000255611 0.002552082 16 6 0.000137908 -0.000894807 -0.000118733 17 6 -0.000085979 0.002118230 -0.002304767 18 6 0.000287835 -0.002037105 -0.002114093 19 6 -0.001234379 -0.004485202 -0.001524638 20 6 -0.002209501 -0.001391459 0.000667043 21 6 -0.000298462 -0.002361392 0.004906934 22 6 0.002437421 0.002513269 -0.004459692 23 6 -0.000291319 -0.000881299 0.004148088 24 6 -0.000609023 0.000791963 0.000952206 25 6 0.000121491 -0.001135203 -0.000717423 26 6 -0.000453578 0.002729035 -0.000119315 27 6 0.000044517 0.001878714 -0.001459187 28 6 -0.000273466 0.001077684 0.000717588 29 6 0.000317058 -0.003123104 0.000234726 30 6 0.000332118 -0.001392488 -0.000293298 31 6 -0.000752246 -0.000460674 0.003714428 32 1 -0.000100344 0.000114427 -0.000166992 33 1 -0.000179523 -0.000939068 -0.000505021 34 1 0.000921376 -0.000950493 -0.000340720 35 1 -0.000457597 0.000522825 -0.000414180 36 1 -0.000326268 -0.003016563 0.000377301 37 1 -0.000402896 -0.000037459 0.000964224 38 1 0.000345690 -0.001112771 -0.000304828 39 1 -0.000209836 -0.000110612 0.001267162 40 1 -0.000221138 0.000709372 0.000718685 41 1 0.000349659 -0.000022804 -0.001319470 42 1 -0.000245592 0.001260849 -0.000406283 43 1 0.000355191 -0.000447478 0.000952473 ------------------------------------------------------------------- Cartesian Forces: Max 0.005742691 RMS 0.001891798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011203999 RMS 0.002186435 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= 1.30D-03 DEPred=-2.13D-03 R=-6.10D-01 Trust test=-6.10D-01 RLast= 4.54D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00650 0.01004 0.01075 0.01089 Eigenvalues --- 0.01363 0.01388 0.01478 0.01510 0.01608 Eigenvalues --- 0.01690 0.01714 0.01758 0.01772 0.01908 Eigenvalues --- 0.01973 0.02046 0.02055 0.02083 0.02114 Eigenvalues --- 0.02121 0.02155 0.02156 0.02162 0.02175 Eigenvalues --- 0.02188 0.02191 0.02207 0.02214 0.02265 Eigenvalues --- 0.02283 0.02325 0.02413 0.02437 0.02482 Eigenvalues --- 0.02519 0.03064 0.04329 0.05431 0.06559 Eigenvalues --- 0.06876 0.07287 0.09370 0.10392 0.12808 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16057 Eigenvalues --- 0.16118 0.17033 0.19370 0.22002 0.22058 Eigenvalues --- 0.22141 0.22974 0.23498 0.23519 0.23709 Eigenvalues --- 0.23808 0.24068 0.24474 0.24961 0.24997 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25536 0.26464 0.26973 0.27883 0.31496 Eigenvalues --- 0.33307 0.34572 0.34717 0.35089 0.35171 Eigenvalues --- 0.35257 0.35512 0.35540 0.35568 0.35704 Eigenvalues --- 0.35723 0.36001 0.36034 0.36117 0.36171 Eigenvalues --- 0.38645 0.40978 0.41063 0.41403 0.42228 Eigenvalues --- 0.42367 0.42990 0.43985 0.45154 0.45237 Eigenvalues --- 0.45959 0.46368 0.46498 0.46691 0.47425 Eigenvalues --- 0.47960 0.48589 0.50140 0.50487 0.51930 Eigenvalues --- 0.52750 0.53501 0.54020 0.54226 0.55066 Eigenvalues --- 0.59035 0.62489 1.30775 RFO step: Lambda=-1.15420029D-03 EMin= 2.29625520D-03 Quartic linear search produced a step of -0.61099. Iteration 1 RMS(Cart)= 0.08666068 RMS(Int)= 0.00390720 Iteration 2 RMS(Cart)= 0.00626800 RMS(Int)= 0.00008343 Iteration 3 RMS(Cart)= 0.00003087 RMS(Int)= 0.00008170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36482 0.00167 0.00923 -0.00562 0.00363 3.36845 R2 3.15528 0.00465 0.02681 -0.01724 0.00956 3.16484 R3 2.59884 -0.00250 -0.01520 0.01137 -0.00383 2.59501 R4 2.64103 0.00412 -0.01982 0.02224 0.00242 2.64345 R5 1.82409 0.00127 0.00067 0.00016 0.00083 1.82492 R6 2.67820 -0.00135 0.00659 -0.00877 -0.00218 2.67602 R7 2.57843 -0.00072 -0.00035 -0.00090 -0.00123 2.57720 R8 2.50780 -0.00481 -0.00589 -0.00095 -0.00684 2.50096 R9 2.57678 -0.00255 0.00055 -0.00497 -0.00443 2.57235 R10 2.49568 0.00015 -0.00087 0.00096 0.00010 2.49578 R11 2.54370 0.00343 0.00562 -0.00031 0.00530 2.54899 R12 2.74672 -0.00175 -0.00513 0.00235 -0.00278 2.74394 R13 2.54695 0.00243 -0.00645 0.00920 0.00276 2.54971 R14 2.51405 0.00119 0.01122 -0.00857 0.00264 2.51669 R15 2.18638 -0.00194 -0.00093 -0.00008 -0.00101 2.18537 R16 2.03896 0.00017 0.00084 -0.00090 -0.00007 2.03889 R17 2.03534 0.00053 0.00130 -0.00031 0.00099 2.03633 R18 2.95589 -0.00056 -0.00519 0.00456 -0.00063 2.95526 R19 2.05005 0.00108 0.00167 -0.00100 0.00067 2.05072 R20 2.05718 0.00105 0.00235 -0.00036 0.00200 2.05918 R21 2.97038 -0.00001 0.00455 -0.00740 -0.00285 2.96753 R22 2.80470 0.00385 -0.00204 0.00701 0.00497 2.80967 R23 2.64145 0.00257 0.00130 0.00331 0.00472 2.64616 R24 2.64516 0.00210 -0.00117 0.00034 -0.00086 2.64430 R25 2.61351 0.00124 0.00300 -0.00145 0.00169 2.61520 R26 2.04085 0.00100 0.00169 -0.00027 0.00142 2.04227 R27 2.63519 -0.00469 0.00314 -0.01013 -0.00696 2.62824 R28 2.64530 -0.00119 -0.02117 0.01828 -0.00300 2.64231 R29 2.05409 0.00079 -0.00019 0.00153 0.00134 2.05544 R30 2.59078 0.00114 -0.00899 0.01007 0.00094 2.59172 R31 2.59457 0.00196 0.00862 -0.00451 0.00412 2.59869 R32 2.04950 -0.00296 -0.00162 -0.00095 -0.00257 2.04694 R33 2.68335 -0.00040 -0.01716 0.01495 -0.00222 2.68114 R34 2.03879 0.00064 0.00044 0.00074 0.00118 2.03997 R35 2.78485 0.00010 0.00135 -0.00098 0.00037 2.78523 R36 2.65272 -0.00051 -0.00053 -0.00018 -0.00071 2.65201 R37 2.65517 -0.00156 -0.00086 -0.00172 -0.00258 2.65258 R38 2.62005 0.00133 -0.00012 0.00220 0.00208 2.62213 R39 2.04107 0.00118 0.00279 -0.00053 0.00225 2.04332 R40 2.65121 -0.00125 0.00002 -0.00203 -0.00201 2.64920 R41 2.04193 0.00104 0.00215 -0.00011 0.00204 2.04397 R42 2.65420 -0.00071 -0.00124 0.00005 -0.00118 2.65302 R43 2.69911 0.00149 0.00091 0.00165 0.00256 2.70167 R44 2.61592 0.00174 0.00143 0.00129 0.00273 2.61865 R45 2.04279 0.00084 0.00195 -0.00033 0.00162 2.04441 R46 2.04134 0.00101 0.00148 0.00055 0.00202 2.04336 A1 1.54635 0.00230 -0.00101 0.00844 0.00744 1.55379 A2 1.92972 -0.00088 -0.00515 0.00250 -0.00265 1.92707 A3 1.80145 -0.00234 -0.00010 -0.01215 -0.01224 1.78921 A4 1.79957 -0.00344 -0.00073 -0.01271 -0.01343 1.78614 A5 1.90894 0.00073 -0.00224 0.00625 0.00400 1.91294 A6 2.12423 -0.00224 -0.00486 -0.00130 -0.00614 2.11809 A7 2.25001 0.00151 0.00704 -0.00492 0.00214 2.25215 A8 1.95613 0.00357 0.00375 0.00733 0.01107 1.96721 A9 1.99331 0.00405 0.00180 0.01514 0.01696 2.01027 A10 2.15881 -0.00197 -0.00090 -0.00732 -0.00822 2.15059 A11 2.13100 -0.00208 -0.00087 -0.00786 -0.00873 2.12226 A12 1.92150 0.00100 0.00126 0.00344 0.00469 1.92619 A13 2.21934 -0.00138 -0.00194 -0.00468 -0.00661 2.21273 A14 2.14229 0.00039 0.00071 0.00123 0.00195 2.14424 A15 1.95872 0.00143 0.00687 -0.00208 0.00480 1.96353 A16 1.88468 -0.00084 -0.00436 0.00090 -0.00348 1.88121 A17 1.89414 0.00015 0.00595 -0.00538 0.00059 1.89474 A18 1.93604 -0.00091 -0.00580 0.00241 -0.00339 1.93265 A19 1.88277 -0.00020 -0.00138 0.00079 -0.00052 1.88224 A20 1.90668 0.00039 -0.00123 0.00333 0.00211 1.90879 A21 1.82455 0.00444 0.00189 -0.00258 -0.00061 1.82394 A22 1.97529 -0.00397 -0.01257 -0.00436 -0.01686 1.95843 A23 1.96362 -0.00503 -0.01029 -0.00376 -0.01398 1.94965 A24 1.95535 -0.00421 -0.00936 0.00886 -0.00047 1.95488 A25 1.89906 -0.00037 0.01680 -0.00674 0.00992 1.90898 A26 1.84719 0.00872 0.01356 0.00827 0.02174 1.86894 A27 2.09251 -0.00931 -0.00137 -0.00713 -0.00844 2.08407 A28 2.14919 0.01120 -0.00706 0.01715 0.01014 2.15933 A29 2.04149 -0.00189 0.00779 -0.01002 -0.00193 2.03956 A30 2.06191 0.00217 0.01007 -0.00521 0.00524 2.06715 A31 2.14197 -0.00146 -0.00356 0.00394 0.00027 2.14224 A32 2.07891 -0.00071 -0.00703 0.00161 -0.00554 2.07336 A33 2.04915 0.00125 0.00598 -0.00170 0.00414 2.05329 A34 2.08872 -0.00140 0.00048 -0.00388 -0.00353 2.08519 A35 2.14524 0.00015 -0.00672 0.00551 -0.00098 2.14426 A36 2.09933 -0.00177 -0.02541 0.01897 -0.00643 2.09290 A37 2.05339 0.00108 0.01456 -0.01086 0.00374 2.05713 A38 2.13019 0.00070 0.01047 -0.00798 0.00254 2.13273 A39 2.00886 0.00504 0.05490 -0.04029 0.01434 2.02320 A40 2.02369 0.00605 0.02050 -0.01237 0.00793 2.03163 A41 2.05163 -0.00231 0.02077 -0.01942 0.00116 2.05279 A42 2.20783 -0.00371 -0.04179 0.03198 -0.01015 2.19767 A43 2.24431 -0.00286 -0.00326 0.00109 -0.00217 2.24215 A44 2.03602 0.00222 0.00477 -0.00387 0.00091 2.03693 A45 2.00278 0.00064 -0.00148 0.00274 0.00127 2.00405 A46 1.97090 -0.00395 -0.00302 -0.00915 -0.01213 1.95876 A47 2.19443 0.00092 -0.00126 0.00489 0.00364 2.19807 A48 2.11600 0.00305 0.00473 0.00399 0.00873 2.12473 A49 1.96479 -0.00163 -0.00473 -0.00075 -0.00547 1.95932 A50 2.08815 0.00165 0.00263 0.00346 0.00615 2.09430 A51 2.23023 -0.00001 0.00202 -0.00279 -0.00072 2.22952 A52 1.98656 -0.00029 0.00491 -0.00597 -0.00109 1.98547 A53 2.11668 -0.00048 -0.00875 0.00755 -0.00120 2.11549 A54 2.17991 0.00077 0.00384 -0.00166 0.00218 2.18209 A55 2.10839 0.00263 0.00530 0.00223 0.00753 2.11592 A56 2.08925 -0.00128 -0.00032 -0.00315 -0.00347 2.08579 A57 2.08555 -0.00134 -0.00498 0.00091 -0.00407 2.08148 A58 2.10203 0.00083 0.00299 -0.00049 0.00250 2.10454 A59 2.11381 -0.00060 -0.00324 0.00108 -0.00216 2.11166 A60 2.06732 -0.00024 0.00024 -0.00059 -0.00035 2.06697 A61 2.08571 0.00087 0.00294 -0.00040 0.00254 2.08825 A62 2.09489 0.00034 0.00133 0.00085 0.00218 2.09708 A63 2.10258 -0.00121 -0.00427 -0.00045 -0.00472 2.09786 A64 2.10471 -0.00200 -0.00654 0.00058 -0.00596 2.09875 A65 2.09007 0.00051 0.00219 -0.00004 0.00214 2.09222 A66 2.08840 0.00148 0.00435 -0.00054 0.00382 2.09222 A67 2.08388 0.00142 0.00430 0.00002 0.00432 2.08820 A68 2.10162 -0.00133 -0.00424 -0.00066 -0.00490 2.09672 A69 2.09769 -0.00009 -0.00006 0.00063 0.00058 2.09826 A70 2.10449 0.00021 0.00129 -0.00063 0.00066 2.10515 A71 2.09173 -0.00104 -0.00492 0.00058 -0.00434 2.08740 A72 2.08695 0.00082 0.00363 0.00005 0.00368 2.09063 A73 3.12545 0.00156 0.01300 0.00389 0.01689 3.14234 A74 3.14065 0.00007 0.00090 -0.00087 0.00003 3.14068 D1 0.00005 -0.00034 -0.01075 0.02247 0.01168 0.01173 D2 3.07644 0.00020 -0.00172 0.01794 0.01620 3.09264 D3 -0.00489 0.00033 0.00977 -0.02268 -0.01295 -0.01784 D4 3.14099 -0.00003 -0.00316 -0.00416 -0.00735 3.13364 D5 -2.87484 0.00196 0.01824 0.00383 0.02205 -2.85279 D6 -0.74237 -0.00254 0.00101 0.01050 0.01155 -0.73082 D7 1.35053 0.00230 0.00232 0.01540 0.01770 1.36823 D8 0.00354 -0.00012 -0.00238 0.00576 0.00338 0.00693 D9 3.13292 0.00015 0.00133 0.00215 0.00348 3.13640 D10 -0.00192 0.00004 0.00003 -0.00173 -0.00168 -0.00360 D11 -3.13218 -0.00020 -0.00497 -0.00136 -0.00630 -3.13848 D12 0.00220 -0.00013 -0.00341 0.00565 0.00220 0.00441 D13 -3.13685 -0.00001 0.00391 -0.00180 0.00215 -3.13470 D14 -0.00360 0.00015 0.00362 -0.00714 -0.00352 -0.00712 D15 -3.13319 -0.00011 -0.00003 -0.00359 -0.00362 -3.13681 D16 -0.00014 0.00006 0.00218 -0.00249 -0.00031 -0.00045 D17 3.13071 0.00027 0.00691 -0.00289 0.00403 3.13474 D18 3.13868 -0.00007 -0.00596 0.00567 -0.00027 3.13841 D19 -0.01365 0.00014 -0.00123 0.00527 0.00407 -0.00958 D20 1.78586 -0.00074 -0.00636 0.00056 -0.00578 1.78008 D21 -0.35337 0.00006 -0.00044 -0.00175 -0.00219 -0.35557 D22 -2.41829 -0.00002 0.00020 -0.00326 -0.00309 -2.42139 D23 -1.35265 -0.00060 0.00263 -0.00850 -0.00584 -1.35850 D24 2.79129 0.00020 0.00855 -0.01081 -0.00225 2.78904 D25 0.72637 0.00012 0.00919 -0.01232 -0.00315 0.72322 D26 0.00511 0.00026 0.00867 -0.01558 -0.00695 -0.00184 D27 -3.07459 -0.00018 0.00029 -0.01136 -0.01108 -3.08567 D28 -0.00892 -0.00002 -0.00121 -0.00177 -0.00300 -0.01192 D29 3.14077 0.00000 -0.00208 0.00779 0.00567 -3.13675 D30 1.13184 0.00043 0.01126 -0.02843 -0.01715 1.11469 D31 -1.01363 0.00480 0.03049 -0.02650 0.00401 -1.00962 D32 -3.04989 -0.00321 0.00878 -0.03761 -0.02889 -3.07878 D33 -3.04146 -0.00030 0.00629 -0.02702 -0.02070 -3.06215 D34 1.09626 0.00406 0.02552 -0.02508 0.00047 1.09673 D35 -0.94000 -0.00394 0.00380 -0.03620 -0.03244 -0.97243 D36 -0.95385 -0.00048 0.00057 -0.02104 -0.02044 -0.97430 D37 -3.09932 0.00388 0.01980 -0.01910 0.00072 -3.09860 D38 1.14761 -0.00412 -0.00191 -0.03022 -0.03218 1.11543 D39 -0.12170 0.00144 0.07605 0.03611 0.11213 -0.00957 D40 3.02027 0.00314 0.10665 0.02856 0.13534 -3.12757 D41 1.93594 0.00148 0.06384 0.03600 0.09967 2.03561 D42 -1.20527 0.00319 0.09445 0.02845 0.12287 -1.08239 D43 -2.27998 0.00410 0.08741 0.03774 0.12513 -2.15484 D44 0.86200 0.00581 0.11802 0.03019 0.14834 1.01034 D45 0.10618 0.00157 0.01210 -0.00478 0.00735 0.11354 D46 -3.04887 0.00152 0.01694 -0.00840 0.00857 -3.04030 D47 -1.90711 -0.00075 0.00542 0.00471 0.01006 -1.89705 D48 1.22102 -0.00080 0.01026 0.00110 0.01128 1.23230 D49 2.27178 -0.00049 -0.00074 -0.00684 -0.00753 2.26425 D50 -0.88328 -0.00053 0.00411 -0.01045 -0.00631 -0.88959 D51 3.14107 0.00049 0.01233 0.00092 0.01322 -3.12889 D52 -0.03129 0.00076 -0.00212 0.01397 0.01184 -0.01946 D53 -0.00088 -0.00111 -0.01683 0.00802 -0.00841 -0.00929 D54 3.10994 -0.00084 -0.03128 0.02107 -0.00979 3.10014 D55 0.03004 0.00375 0.02212 0.01680 0.03900 0.06904 D56 -3.10265 -0.00120 -0.01119 -0.01045 -0.02154 -3.12418 D57 -3.11118 0.00541 0.05213 0.00945 0.06166 -3.04952 D58 0.03932 0.00046 0.01881 -0.01779 0.00112 0.04044 D59 3.10825 0.00124 0.01319 0.01339 0.02673 3.13498 D60 -0.04673 0.00065 0.00069 0.00703 0.00793 -0.03880 D61 -0.00370 0.00099 0.02702 0.00077 0.02796 0.02425 D62 3.12450 0.00041 0.01452 -0.00560 0.00916 3.13366 D63 -3.09574 -0.00033 -0.00053 -0.01919 -0.01951 -3.11525 D64 0.07042 -0.00056 0.01155 -0.02507 -0.01343 0.05699 D65 0.05953 0.00025 0.01215 -0.01271 -0.00043 0.05909 D66 -3.05749 0.00002 0.02422 -0.01858 0.00564 -3.05185 D67 -0.02157 -0.00079 -0.00997 0.00345 -0.00654 -0.02811 D68 3.09434 -0.00055 -0.02253 0.00957 -0.01287 3.08147 D69 3.12307 -0.00465 -0.03931 -0.01585 -0.05499 3.06808 D70 -0.02755 0.00041 -0.00548 0.01182 0.00623 -0.02132 D71 0.06148 -0.00013 -0.00716 0.01304 0.00588 0.06736 D72 3.13283 0.00021 0.00234 0.00772 0.01007 -3.14028 D73 -3.06686 -0.00009 -0.01194 0.01663 0.00468 -3.06218 D74 0.00449 0.00024 -0.00245 0.01132 0.00887 0.01336 D75 0.00908 -0.00028 -0.00731 0.01947 0.01214 0.02122 D76 -3.14095 -0.00031 -0.00645 0.00955 0.00307 -3.13788 D77 -3.13722 0.00013 0.00691 -0.00088 0.00602 -3.13119 D78 -0.00407 0.00010 0.00777 -0.01080 -0.00305 -0.00712 D79 -3.01226 -0.00003 0.00447 -0.01196 -0.00748 -3.01974 D80 0.12755 -0.00007 0.00481 -0.01290 -0.00809 0.11946 D81 0.13837 0.00000 0.00350 -0.00127 0.00223 0.14060 D82 -3.00501 -0.00003 0.00384 -0.00222 0.00161 -3.00339 D83 3.13803 0.00001 0.00288 -0.00264 0.00024 3.13827 D84 0.00276 0.00006 0.00500 -0.00360 0.00140 0.00416 D85 -0.00178 0.00004 0.00254 -0.00169 0.00085 -0.00093 D86 -3.13704 0.00010 0.00466 -0.00265 0.00201 -3.13503 D87 -3.13909 -0.00003 -0.00268 0.00168 -0.00101 -3.14010 D88 0.00603 -0.00004 -0.00362 0.00278 -0.00084 0.00519 D89 0.00074 -0.00006 -0.00234 0.00074 -0.00159 -0.00086 D90 -3.13732 -0.00007 -0.00328 0.00185 -0.00143 -3.13876 D91 0.00102 0.00000 -0.00081 0.00123 0.00042 0.00145 D92 -3.13912 0.00002 0.00002 0.00052 0.00054 -3.13858 D93 3.13646 -0.00005 -0.00289 0.00218 -0.00071 3.13574 D94 -0.00368 -0.00003 -0.00206 0.00146 -0.00060 -0.00428 D95 0.00077 -0.00003 -0.00115 0.00017 -0.00098 -0.00021 D96 -3.14154 -0.00000 -0.00036 0.00043 0.00006 -3.14147 D97 3.14090 -0.00005 -0.00198 0.00089 -0.00108 3.13982 D98 -0.00141 -0.00001 -0.00119 0.00115 -0.00004 -0.00145 D99 -0.00180 0.00002 0.00135 -0.00110 0.00024 -0.00155 D100 3.13857 0.00004 0.00164 -0.00064 0.00100 3.13957 D101 3.14051 -0.00001 0.00056 -0.00136 -0.00080 3.13971 D102 -0.00230 0.00001 0.00085 -0.00090 -0.00004 -0.00235 D103 0.00103 0.00003 0.00042 0.00064 0.00105 0.00208 D104 3.13910 0.00003 0.00135 -0.00047 0.00088 3.13997 D105 -3.13934 0.00001 0.00013 0.00017 0.00030 -3.13904 D106 -0.00127 0.00001 0.00106 -0.00093 0.00012 -0.00115 Item Value Threshold Converged? Maximum Force 0.011204 0.000450 NO RMS Force 0.002186 0.000300 NO Maximum Displacement 0.569757 0.001800 NO RMS Displacement 0.088448 0.001200 NO Predicted change in Energy=-1.558522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.127881 5.358954 7.708354 2 9 0 -0.420950 7.462628 1.413217 3 9 0 2.904016 10.221389 4.751857 4 8 0 2.649801 5.948799 4.996767 5 1 0 1.712784 5.746619 4.879691 6 7 0 5.336216 5.977748 1.743320 7 7 0 4.999358 8.075011 2.533816 8 7 0 4.775794 7.152473 3.509461 9 7 0 1.855487 7.741711 8.740712 10 7 0 0.005432 9.092023 16.006171 11 6 0 5.325377 7.319725 1.500601 12 6 0 4.982290 5.913821 3.016966 13 6 0 4.374707 7.549604 4.847296 14 6 0 2.844319 7.347807 5.097975 15 6 0 1.968930 8.144984 4.066372 16 6 0 1.135671 7.444556 3.185526 17 6 0 0.384488 8.166326 2.274504 18 6 0 0.387869 9.556303 2.226696 19 6 0 1.227762 10.281259 3.077647 20 6 0 1.985514 9.539095 3.947108 21 6 0 2.495015 7.855092 6.451218 22 6 0 2.150691 7.136071 7.571727 23 6 0 1.704673 5.516937 9.321041 24 6 0 1.613956 6.874758 9.722382 25 6 0 1.266228 7.334468 11.078873 26 6 0 1.153612 6.431003 12.146843 27 6 0 0.829342 6.879126 13.419394 28 6 0 0.610872 8.246471 13.638377 29 6 0 0.719438 9.158922 12.576948 30 6 0 1.045836 8.701283 11.310347 31 6 0 0.276649 8.713522 14.947611 32 1 0 5.574027 7.749157 0.542551 33 1 0 4.870586 5.022130 3.611598 34 1 0 1.077746 6.365510 3.169164 35 1 0 -0.296895 10.042879 1.535746 36 1 0 2.520869 8.929020 6.590194 37 1 0 1.545125 4.637080 9.925798 38 1 0 1.323335 5.373084 12.001349 39 1 0 0.747093 6.177071 14.238091 40 1 0 0.548611 10.213479 12.747667 41 1 0 1.128575 9.401893 10.490890 42 1 0 4.652016 8.590175 4.981311 43 1 0 4.914853 6.936034 5.567823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.109904 0.000000 3 F 5.743390 5.460099 0.000000 4 O 2.823654 4.956109 4.287147 0.000000 5 H 2.885120 4.417460 4.632380 0.965704 0.000000 6 N 6.801320 5.954729 5.742419 4.219310 4.797865 7 N 6.511390 5.568707 3.730563 4.013393 4.661128 8 N 5.278149 5.612182 3.803333 2.860202 3.638130 9 N 2.611033 7.678035 4.812398 4.226416 4.348360 10 N 9.343145 14.689827 11.676336 11.750724 11.743309 11 C 7.252916 5.748768 4.985309 4.611000 5.190736 12 C 5.519479 5.845154 5.087652 3.059630 3.766613 13 C 4.246507 5.899050 3.051307 2.358012 3.215220 14 C 3.359002 4.924694 2.894967 1.416088 1.972770 15 C 4.588165 3.635432 2.378179 2.480413 2.545438 16 C 5.078404 2.358914 3.645715 2.794722 2.467032 17 C 6.359834 1.373221 4.087614 4.178491 3.795571 18 C 7.119969 2.387344 3.626262 5.079736 4.827782 19 C 6.817826 3.665141 2.369893 4.947264 4.903628 20 C 5.625017 4.064897 1.398854 3.799116 3.914967 21 C 2.818844 5.834238 2.941848 2.402778 2.743581 22 C 1.782508 6.681857 4.247158 2.879087 3.060946 23 C 1.674761 8.416511 6.666913 4.447372 4.447292 24 C 2.572565 8.574885 6.129462 4.925628 4.973340 25 C 4.000688 9.812640 7.144774 6.389552 6.414868 26 C 4.668905 10.897440 8.492158 7.320839 7.320693 27 C 6.050877 12.085197 9.518465 8.667193 8.659651 28 C 6.767884 12.293640 9.387707 9.171366 9.174859 29 C 6.334563 11.349307 8.193489 8.455196 8.478108 30 C 5.031535 10.081612 6.984078 7.071787 7.108319 31 C 8.190668 13.609967 10.636264 10.596926 10.593772 32 H 8.302874 6.064644 5.564094 5.624271 6.142487 33 H 4.941587 6.228103 5.674494 2.776561 3.479175 34 H 4.766569 2.555995 4.550603 2.446454 1.926708 35 H 8.119100 2.586135 4.541043 6.117448 5.803329 36 H 3.761661 6.132348 2.279583 3.381915 3.702229 37 H 2.403698 9.182222 7.733094 5.218837 5.169369 38 H 4.367757 10.932394 8.863393 7.152281 7.142072 39 H 6.724088 12.941961 10.535533 9.437928 9.417934 40 H 7.173227 11.703716 8.335524 9.092796 9.122125 41 H 5.008641 9.410947 6.063024 6.665087 6.722193 42 H 4.924308 6.303780 2.401877 3.314509 4.090871 43 H 3.851788 6.782982 3.937362 2.535981 3.484463 6 7 8 9 10 6 N 0.000000 7 N 2.266467 0.000000 8 N 2.193925 1.361228 0.000000 9 N 8.011900 6.965671 6.020081 0.000000 10 N 15.541714 14.404095 13.516137 7.617935 0.000000 11 C 1.363794 1.320711 2.089386 8.039739 15.551668 12 C 1.323452 2.214604 1.348870 6.773429 14.268479 13 C 3.609696 2.453250 1.452029 4.641342 12.082636 14 C 4.397764 3.427526 2.508412 3.795060 11.405713 15 C 4.629482 3.396634 3.028815 4.693074 12.137174 16 C 4.677186 3.968663 3.666163 5.609503 12.975381 17 C 5.439820 4.623052 4.672964 6.644997 13.768053 18 C 6.125834 4.853286 5.165053 6.919469 13.792597 19 C 6.097543 4.403206 4.750189 6.238080 13.040517 20 C 5.363495 3.636508 3.697724 5.121145 12.228719 21 C 5.810435 4.654691 3.788082 2.379838 9.951137 22 C 6.742374 5.863195 4.836676 1.349248 8.920074 23 C 8.415599 7.966500 6.773568 2.304158 7.769145 24 C 8.850157 8.035984 6.976728 1.331774 6.854897 25 C 10.274145 9.354286 8.345428 2.445418 5.381159 26 C 11.221983 10.483454 9.393886 3.716492 4.826360 27 C 12.548112 11.718148 10.670332 4.866939 3.502449 28 C 12.998784 11.941503 11.006287 5.078482 2.586109 29 C 12.198443 10.970738 10.134061 4.244503 3.503405 30 C 10.832960 9.646246 8.784374 2.859954 4.825544 31 C 14.402673 13.297142 12.389934 6.477866 1.156447 32 H 2.153205 2.097989 3.129818 9.002079 16.490484 33 H 2.149531 3.240105 2.134896 6.541769 13.923332 34 H 4.507545 4.324941 3.796140 5.791455 13.167098 35 H 6.949843 5.737503 6.162968 7.863819 14.504782 36 H 6.334696 4.829746 4.210905 2.545027 9.747544 37 H 9.117166 8.853954 7.611426 3.337587 7.693380 38 H 11.031590 10.509412 9.337979 4.065136 5.621919 39 H 13.312366 12.596586 11.501536 5.822183 3.488999 40 H 12.726281 11.344820 10.610527 4.886026 3.488632 41 H 10.293153 8.947548 8.191609 2.519470 5.637002 42 H 4.216337 2.525129 2.061225 4.761676 11.974561 43 H 3.965184 3.241852 2.074376 4.480632 11.734982 11 12 13 14 15 11 C 0.000000 12 C 2.096101 0.000000 13 C 3.486687 2.528843 0.000000 14 C 4.370073 3.310262 1.563857 0.000000 15 C 4.304645 3.893544 2.598478 1.570351 0.000000 16 C 4.517542 4.143433 3.641960 2.566379 1.400289 17 C 5.072282 5.173472 4.787636 3.833110 2.392009 18 C 5.468864 5.916156 5.175835 4.376739 2.806418 19 C 5.296055 5.759746 4.527346 3.911537 2.467910 20 C 4.697412 4.794626 3.236766 2.619882 1.399301 21 C 5.727668 4.663599 2.489806 1.486815 2.459328 22 C 6.853534 5.500699 3.541155 2.577867 3.652184 23 C 8.804477 7.116294 5.592424 4.741852 5.881157 24 C 9.031629 7.565161 5.643015 4.808607 5.807747 25 C 10.402894 8.990088 6.967171 6.185603 7.094074 26 C 11.468910 9.913672 8.056680 7.306542 8.300390 27 C 12.746218 11.242299 9.300538 8.574719 9.506843 28 C 13.054157 11.720278 9.588284 8.873238 9.668397 29 C 12.136012 10.958825 8.700484 7.983125 8.661362 30 C 10.791399 9.594049 7.360623 6.607571 7.323711 31 C 14.431022 13.127135 10.961986 10.270026 11.026713 32 H 1.078934 3.137091 4.473144 5.325812 5.056750 33 H 3.153108 1.077580 2.856741 3.424011 4.287033 34 H 4.662295 3.933529 3.884348 2.793922 2.183053 35 H 6.247138 6.863885 6.245530 5.460780 3.891020 36 H 6.029846 5.283746 2.894339 2.198083 2.699819 37 H 9.616175 7.821517 6.502346 5.687162 6.842358 38 H 11.404887 9.715939 8.076421 7.339583 8.429951 39 H 13.583445 11.996659 10.160239 9.450433 10.432134 40 H 12.557380 11.525237 9.173390 8.485289 9.036639 41 H 10.137744 9.103697 6.768936 6.020513 6.600034 42 H 3.766006 3.336255 1.085195 2.196556 2.869540 43 H 4.105854 2.748879 1.089671 2.162736 3.520565 16 17 18 19 20 16 C 0.000000 17 C 1.383904 0.000000 18 C 2.436809 1.390803 0.000000 19 C 2.840247 2.414351 1.398248 0.000000 20 C 2.385233 2.691726 2.347889 1.371481 0.000000 21 C 3.561054 4.690004 5.018045 4.344330 3.060396 22 C 4.512670 5.678157 6.126534 5.562442 4.351972 23 C 6.456316 7.643025 8.269231 7.868048 6.718316 24 C 6.579051 7.658370 8.054767 7.477024 6.371070 25 C 7.895194 8.887428 9.168921 8.526704 7.499321 26 C 9.018470 10.053157 10.428958 9.852932 8.808402 27 C 10.254053 11.227794 11.516886 10.894263 9.906380 28 C 10.496694 11.366411 11.488771 10.772647 9.873257 29 C 9.555685 10.355568 10.363183 9.578870 8.730499 30 C 8.221931 9.075793 9.147497 8.384913 7.470087 31 C 11.861486 12.685374 12.749287 12.010764 11.163013 32 H 5.174660 5.486803 5.744419 5.632785 5.260447 33 H 4.472055 5.639049 6.524679 6.419791 5.370212 34 H 1.080724 2.126961 3.397843 3.919690 3.391295 35 H 3.394893 2.128731 1.087690 2.181481 3.358252 36 H 3.964110 4.875552 4.897273 3.979781 2.764904 37 H 7.313059 8.505584 9.209461 8.880014 7.743928 38 H 9.057866 10.163422 10.673249 10.184879 9.092025 39 H 11.131788 12.133261 12.482862 11.900878 10.896844 40 H 9.972267 10.672624 10.542701 9.694076 8.942556 41 H 7.563040 8.342020 8.298759 7.465876 6.601080 42 H 4.111201 5.071317 5.167617 4.267227 3.013347 43 H 4.496238 5.734438 6.206651 5.566520 4.240715 21 22 23 24 25 21 C 0.000000 22 C 1.375169 0.000000 23 C 3.785167 2.425000 0.000000 24 C 3.526731 2.231969 1.418796 0.000000 25 C 4.816239 3.622390 2.566248 1.473878 0.000000 26 C 6.022253 4.735290 3.020653 2.507358 1.403385 27 C 7.230660 6.000600 4.406616 3.779357 2.424096 28 C 7.440324 6.356751 5.223615 4.268817 2.795050 29 C 6.509778 5.585039 4.983541 3.763791 2.423189 30 C 5.140748 4.200938 3.812016 2.486079 1.403687 31 C 8.823080 7.772005 6.626893 5.698462 4.224712 32 H 6.663624 7.842475 9.849700 10.035737 11.390486 33 H 4.661808 5.248732 6.547180 7.167952 8.608048 34 H 3.872904 4.596470 6.241690 6.594810 7.971067 35 H 6.061604 7.132550 9.225033 8.983838 10.042416 36 H 1.083192 2.077283 4.445898 3.853970 4.925948 37 H 4.830175 3.486161 1.079507 2.247958 2.946738 38 H 6.191699 4.838821 2.711118 2.744663 2.168236 39 H 8.155143 6.879693 5.052734 4.650790 3.404368 40 H 6.999696 6.231168 5.927542 4.629726 3.404196 41 H 4.536375 3.834082 4.097965 2.685631 2.153815 42 H 2.711757 3.883464 6.079874 5.886443 7.086651 43 H 2.735082 3.419977 5.138651 5.306603 6.621396 26 27 28 29 30 26 C 0.000000 27 C 1.387571 0.000000 28 C 2.411466 1.401897 0.000000 29 C 2.795540 2.432954 1.403918 0.000000 30 C 2.421882 2.795569 2.411591 1.385730 0.000000 31 C 3.717965 2.450699 1.429663 2.452445 3.717726 32 H 12.487481 13.750712 14.013596 13.053014 11.719918 33 H 9.415477 10.769074 11.361243 10.710863 9.350701 34 H 8.978238 10.266096 10.647084 9.820282 8.469694 35 H 11.302433 12.349042 12.268855 11.123059 9.957190 36 H 6.243863 7.328117 7.334224 6.256136 4.950498 37 H 2.881750 4.212402 5.261537 5.306356 4.322501 38 H 1.081280 2.126745 3.382872 3.876671 3.410484 39 H 2.145474 1.081624 2.158849 3.413444 3.877187 40 H 3.877388 3.412907 2.160176 1.081857 2.144727 41 H 3.401322 3.876858 3.392593 2.139641 1.081300 42 H 8.261095 9.420285 9.560009 8.572184 7.285161 43 H 7.595097 8.851091 9.239878 8.465848 7.145767 31 32 33 34 35 31 C 0.000000 32 H 15.378490 0.000000 33 H 12.776377 4.165400 0.000000 34 H 12.036891 5.387961 4.047969 0.000000 35 H 13.489784 6.380855 7.497996 4.252145 0.000000 36 H 8.656176 6.876615 5.445823 4.511943 5.893039 37 H 6.591283 10.675317 7.146753 6.989851 10.149318 38 H 4.575428 12.450628 9.115595 8.891159 11.574151 39 H 2.675504 14.606113 11.456850 11.075467 13.318556 40 H 2.676488 13.427305 11.362100 10.336081 11.245050 41 H 4.589335 11.021027 8.972716 7.926530 9.090514 42 H 10.885136 4.610857 3.828163 4.583495 6.202741 43 H 10.613804 5.133131 2.737116 4.560971 7.285084 36 37 38 39 40 36 H 0.000000 37 H 5.522597 0.000000 38 H 6.584783 2.213324 0.000000 39 H 8.319245 4.648042 2.445703 0.000000 40 H 6.591973 6.328681 4.958488 4.307360 0.000000 41 H 4.168636 4.816252 4.307054 4.958479 2.467401 42 H 2.691674 7.051785 8.408966 10.332447 8.932487 43 H 3.278475 5.969272 7.532070 9.649860 9.019749 41 42 43 41 H 0.000000 42 H 6.590067 0.000000 43 H 6.682287 1.774615 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): 0.3034606 0.0580912 0.0547186 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 2786.0499303305 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20410.chk" B after Tr= 0.022166 -0.002108 0.001886 Rot= 0.999999 -0.000132 -0.000327 -0.001141 Ang= -0.14 deg. B after Tr= -0.002446 -0.005423 0.002326 Rot= 1.000000 0.000380 -0.000243 0.000281 Ang= 0.06 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= 38063532. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1144. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2127 389. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1144. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2988 1322. Error on total polarization charges = 0.02554 SCF Done: E(RB3LYP) = -1755.13372153 A.U. after 17 cycles NFock= 17 Conv=0.17D-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 -0.001246749 -0.001535802 -0.002700257 2 9 0.000866038 0.001158624 0.000981001 3 9 0.000618367 -0.001300245 0.002051641 4 8 -0.000373799 -0.001138652 0.000942527 5 1 0.000138100 0.000066029 0.000012901 6 7 -0.001078084 0.002180660 0.001657742 7 7 -0.000593878 -0.002413019 -0.001210379 8 7 -0.000738922 0.000669178 0.003659381 9 7 -0.000658043 -0.000123065 0.000867333 10 7 0.000230969 -0.000264860 -0.000742102 11 6 0.001620328 0.001370737 -0.003298420 12 6 0.000448828 -0.001047191 -0.000103935 13 6 0.000076376 -0.000677886 -0.001080166 14 6 0.000311819 0.002062752 -0.001694209 15 6 0.000001227 -0.000295522 0.001057856 16 6 -0.000418336 0.000154825 0.000525477 17 6 -0.000653918 -0.000568285 -0.000656765 18 6 -0.000453334 0.001396454 -0.000454576 19 6 -0.000751341 -0.004701810 -0.000337919 20 6 0.001390656 0.001217027 -0.000688513 21 6 0.000138811 0.000523758 0.000445606 22 6 0.001331137 0.001384732 0.000328812 23 6 0.001374770 0.000356202 0.002152153 24 6 -0.000982265 0.000254724 -0.001333867 25 6 0.000181174 -0.000641661 -0.000395831 26 6 -0.000202300 0.000973993 0.000201986 27 6 0.000117403 0.000285618 -0.001011651 28 6 -0.000082836 0.000411162 0.000466696 29 6 0.000194720 -0.001062204 -0.000248277 30 6 -0.000085546 0.000232225 0.000417320 31 6 -0.000345689 0.000308752 0.001006710 32 1 0.000151601 0.000208825 -0.000494282 33 1 -0.000185779 -0.000229122 0.000126271 34 1 0.000076914 -0.000181690 -0.000895849 35 1 -0.000005475 0.000312108 -0.000032630 36 1 -0.000274037 0.000691998 -0.000361028 37 1 -0.000055682 0.000006819 0.000269955 38 1 0.000183199 -0.000492704 -0.000120930 39 1 -0.000049050 -0.000127545 0.000360798 40 1 -0.000077555 0.000309519 0.000212938 41 1 0.000144338 -0.000058624 -0.000330512 42 1 -0.000222072 0.000451174 -0.000103902 43 1 -0.000062088 -0.000128005 0.000550895 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701810 RMS 0.001026426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005173377 RMS 0.000850680 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= -7.72D-04 DEPred=-1.56D-03 R= 4.95D-01 Trust test= 4.95D-01 RLast= 2.35D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00740 0.00998 0.01067 0.01089 Eigenvalues --- 0.01361 0.01396 0.01508 0.01516 0.01616 Eigenvalues --- 0.01691 0.01709 0.01757 0.01772 0.01909 Eigenvalues --- 0.01984 0.02051 0.02055 0.02112 0.02114 Eigenvalues --- 0.02121 0.02156 0.02157 0.02166 0.02184 Eigenvalues --- 0.02189 0.02192 0.02205 0.02214 0.02277 Eigenvalues --- 0.02288 0.02328 0.02425 0.02440 0.02481 Eigenvalues --- 0.02521 0.03084 0.04311 0.05442 0.06618 Eigenvalues --- 0.06859 0.07414 0.09460 0.11719 0.12831 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16020 0.16055 Eigenvalues --- 0.16225 0.17111 0.19056 0.22002 0.22068 Eigenvalues --- 0.22149 0.22978 0.23500 0.23593 0.23703 Eigenvalues --- 0.23791 0.24090 0.24730 0.24970 0.24985 Eigenvalues --- 0.24993 0.24997 0.25000 0.25000 0.25100 Eigenvalues --- 0.25721 0.26565 0.26972 0.28030 0.33230 Eigenvalues --- 0.34330 0.34602 0.35022 0.35164 0.35174 Eigenvalues --- 0.35238 0.35516 0.35542 0.35573 0.35701 Eigenvalues --- 0.35731 0.36015 0.36035 0.36131 0.37808 Eigenvalues --- 0.38661 0.40694 0.41007 0.41423 0.42171 Eigenvalues --- 0.42204 0.43424 0.44535 0.45161 0.45261 Eigenvalues --- 0.45845 0.46334 0.46439 0.47017 0.47888 Eigenvalues --- 0.48084 0.48740 0.50087 0.50794 0.51983 Eigenvalues --- 0.52783 0.53528 0.54158 0.54382 0.55050 Eigenvalues --- 0.59104 0.62589 1.30780 RFO step: Lambda=-3.48292279D-04 EMin= 2.37415030D-03 Quartic linear search produced a step of -0.28280. Iteration 1 RMS(Cart)= 0.03395961 RMS(Int)= 0.00027035 Iteration 2 RMS(Cart)= 0.00056001 RMS(Int)= 0.00003427 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36845 0.00117 0.00325 0.00038 0.00361 3.37207 R2 3.16484 0.00177 0.00970 -0.00373 0.00596 3.17080 R3 2.59501 -0.00171 -0.00595 0.00257 -0.00338 2.59163 R4 2.64345 0.00095 -0.00986 0.00950 -0.00036 2.64309 R5 1.82492 -0.00015 0.00008 -0.00011 -0.00003 1.82488 R6 2.67602 0.00103 0.00367 -0.00183 0.00184 2.67786 R7 2.57720 -0.00033 0.00019 -0.00071 -0.00052 2.57668 R8 2.50096 0.00075 -0.00079 0.00053 -0.00025 2.50071 R9 2.57235 0.00185 0.00150 0.00037 0.00187 2.57422 R10 2.49578 -0.00005 -0.00043 0.00032 -0.00011 2.49567 R11 2.54899 0.00015 0.00110 -0.00010 0.00100 2.54999 R12 2.74394 -0.00062 -0.00159 0.00002 -0.00157 2.74237 R13 2.54971 0.00002 -0.00377 0.00337 -0.00039 2.54932 R14 2.51669 -0.00090 0.00445 -0.00434 0.00012 2.51681 R15 2.18537 -0.00082 -0.00014 -0.00037 -0.00051 2.18486 R16 2.03889 0.00056 0.00041 0.00057 0.00097 2.03986 R17 2.03633 0.00028 0.00032 0.00031 0.00063 2.03696 R18 2.95526 -0.00046 -0.00223 0.00073 -0.00150 2.95376 R19 2.05072 0.00036 0.00058 0.00024 0.00082 2.05154 R20 2.05918 0.00041 0.00052 0.00050 0.00102 2.06020 R21 2.96753 -0.00283 0.00291 -0.00907 -0.00615 2.96138 R22 2.80967 0.00007 -0.00235 0.00269 0.00034 2.81001 R23 2.64616 0.00083 -0.00073 0.00223 0.00153 2.64770 R24 2.64430 -0.00291 -0.00030 -0.00356 -0.00388 2.64042 R25 2.61520 0.00069 0.00091 0.00045 0.00141 2.61661 R26 2.04227 0.00019 0.00038 0.00019 0.00057 2.04284 R27 2.62824 -0.00025 0.00342 -0.00380 -0.00036 2.62787 R28 2.64231 -0.00130 -0.00895 0.00547 -0.00352 2.63878 R29 2.05544 0.00016 -0.00047 0.00081 0.00035 2.05578 R30 2.59172 -0.00113 -0.00443 0.00237 -0.00211 2.58961 R31 2.59869 -0.00061 0.00283 -0.00258 0.00025 2.59894 R32 2.04694 0.00063 -0.00002 0.00067 0.00065 2.04759 R33 2.68114 -0.00013 -0.00731 0.00559 -0.00172 2.67942 R34 2.03997 0.00015 -0.00013 0.00050 0.00037 2.04034 R35 2.78523 -0.00025 0.00052 -0.00080 -0.00028 2.78495 R36 2.65201 -0.00036 -0.00004 -0.00052 -0.00056 2.65145 R37 2.65258 0.00005 0.00033 -0.00051 -0.00017 2.65241 R38 2.62213 -0.00009 -0.00064 0.00065 0.00000 2.62213 R39 2.04332 0.00053 0.00065 0.00060 0.00125 2.04457 R40 2.64920 -0.00002 0.00058 -0.00075 -0.00017 2.64903 R41 2.04397 0.00036 0.00042 0.00049 0.00091 2.04488 R42 2.65302 -0.00022 -0.00024 -0.00023 -0.00047 2.65255 R43 2.70167 0.00028 -0.00030 0.00095 0.00065 2.70232 R44 2.61865 0.00009 -0.00011 0.00053 0.00043 2.61908 R45 2.04441 0.00035 0.00044 0.00040 0.00085 2.04526 R46 2.04336 0.00022 0.00011 0.00052 0.00063 2.04399 A1 1.55379 -0.00081 -0.00257 0.00155 -0.00122 1.55258 A2 1.92707 -0.00006 -0.00164 0.00076 -0.00088 1.92619 A3 1.78921 0.00254 0.00342 0.00179 0.00521 1.79442 A4 1.78614 0.00259 0.00346 0.00213 0.00558 1.79172 A5 1.91294 -0.00159 -0.00217 -0.00118 -0.00335 1.90959 A6 2.11809 0.00038 -0.00051 0.00039 -0.00011 2.11798 A7 2.25215 0.00121 0.00265 0.00078 0.00344 2.25558 A8 1.96721 -0.00017 -0.00139 0.00170 0.00020 1.96740 A9 2.01027 -0.00290 -0.00396 -0.00232 -0.00630 2.00397 A10 2.15059 0.00144 0.00191 0.00124 0.00314 2.15373 A11 2.12226 0.00147 0.00207 0.00116 0.00322 2.12549 A12 1.92619 -0.00063 -0.00074 -0.00036 -0.00111 1.92508 A13 2.21273 0.00034 0.00097 -0.00073 0.00024 2.21297 A14 2.14424 0.00030 -0.00022 0.00111 0.00089 2.14513 A15 1.96353 0.00024 0.00182 -0.00036 0.00146 1.96498 A16 1.88121 -0.00027 -0.00103 -0.00296 -0.00400 1.87720 A17 1.89474 0.00045 0.00259 0.00315 0.00573 1.90047 A18 1.93265 -0.00041 -0.00173 -0.00316 -0.00489 1.92776 A19 1.88224 -0.00013 -0.00049 0.00174 0.00125 1.88350 A20 1.90879 0.00014 -0.00117 0.00181 0.00065 1.90944 A21 1.82394 0.00035 0.00105 0.00357 0.00464 1.82858 A22 1.95843 0.00097 -0.00105 0.00453 0.00349 1.96192 A23 1.94965 -0.00013 -0.00081 -0.00033 -0.00112 1.94852 A24 1.95488 -0.00077 -0.00420 -0.00086 -0.00506 1.94982 A25 1.90898 0.00034 0.00497 -0.00417 0.00079 1.90977 A26 1.86894 -0.00074 0.00013 -0.00284 -0.00274 1.86619 A27 2.08407 0.00441 0.00175 0.00740 0.00914 2.09321 A28 2.15933 -0.00517 -0.00614 -0.00534 -0.01149 2.14784 A29 2.03956 0.00077 0.00415 -0.00212 0.00209 2.04166 A30 2.06715 -0.00060 0.00318 -0.00308 0.00022 2.06737 A31 2.14224 0.00092 -0.00172 0.00403 0.00226 2.14449 A32 2.07336 -0.00032 -0.00168 -0.00102 -0.00275 2.07061 A33 2.05329 0.00042 0.00160 -0.00014 0.00141 2.05470 A34 2.08519 -0.00040 0.00122 -0.00265 -0.00147 2.08371 A35 2.14426 -0.00002 -0.00283 0.00277 0.00003 2.14429 A36 2.09290 -0.00134 -0.00994 0.00407 -0.00587 2.08703 A37 2.05713 0.00094 0.00568 -0.00157 0.00412 2.06125 A38 2.13273 0.00040 0.00413 -0.00242 0.00172 2.13445 A39 2.02320 0.00225 0.02136 -0.01088 0.01037 2.03356 A40 2.03163 -0.00226 0.00724 -0.00960 -0.00235 2.02928 A41 2.05279 0.00334 0.00928 0.00057 0.00987 2.06266 A42 2.19767 -0.00105 -0.01647 0.00943 -0.00711 2.19057 A43 2.24215 -0.00078 -0.00090 -0.00172 -0.00263 2.23952 A44 2.03693 0.00003 0.00195 -0.00158 0.00037 2.03730 A45 2.00405 0.00075 -0.00104 0.00336 0.00231 2.00636 A46 1.95876 0.00045 0.00203 -0.00188 0.00003 1.95879 A47 2.19807 -0.00084 -0.00161 0.00005 -0.00154 2.19653 A48 2.12473 0.00042 -0.00028 0.00247 0.00221 2.12695 A49 1.95932 -0.00007 -0.00064 0.00001 -0.00082 1.95850 A50 2.09430 0.00027 -0.00052 0.00202 0.00147 2.09576 A51 2.22952 -0.00019 0.00114 -0.00184 -0.00074 2.22877 A52 1.98547 0.00062 0.00258 -0.00078 0.00171 1.98719 A53 2.11549 -0.00049 -0.00371 0.00181 -0.00188 2.11361 A54 2.18209 -0.00013 0.00116 -0.00091 0.00028 2.18237 A55 2.11592 0.00039 0.00032 0.00156 0.00188 2.11780 A56 2.08579 -0.00008 0.00083 -0.00126 -0.00043 2.08536 A57 2.08148 -0.00031 -0.00116 -0.00030 -0.00145 2.08003 A58 2.10454 0.00016 0.00068 0.00009 0.00077 2.10530 A59 2.11166 -0.00015 -0.00089 0.00003 -0.00086 2.11080 A60 2.06697 -0.00001 0.00021 -0.00012 0.00009 2.06706 A61 2.08825 0.00034 0.00064 0.00059 0.00124 2.08949 A62 2.09708 -0.00003 -0.00000 0.00038 0.00038 2.09746 A63 2.09786 -0.00032 -0.00064 -0.00098 -0.00162 2.09624 A64 2.09875 -0.00057 -0.00134 -0.00100 -0.00234 2.09641 A65 2.09222 0.00023 0.00041 0.00048 0.00089 2.09311 A66 2.09222 0.00034 0.00094 0.00051 0.00145 2.09367 A67 2.08820 0.00033 0.00077 0.00075 0.00151 2.08971 A68 2.09672 -0.00033 -0.00058 -0.00114 -0.00172 2.09500 A69 2.09826 0.00000 -0.00019 0.00040 0.00021 2.09847 A70 2.10515 0.00005 0.00041 -0.00013 0.00028 2.10543 A71 2.08740 -0.00031 -0.00105 -0.00078 -0.00183 2.08557 A72 2.09063 0.00026 0.00064 0.00091 0.00155 2.09218 A73 3.14234 0.00000 0.00124 0.00284 0.00408 3.14642 A74 3.14068 0.00006 0.00041 0.00192 0.00233 3.14300 D1 0.01173 -0.00091 -0.00828 -0.02619 -0.03446 -0.02273 D2 3.09264 -0.00039 -0.00538 -0.01399 -0.01939 3.07326 D3 -0.01784 0.00096 0.00819 0.02740 0.03559 0.01775 D4 3.13364 0.00024 0.00062 0.00807 0.00864 -3.14090 D5 -2.85279 0.00024 0.00221 0.00180 0.00399 -2.84880 D6 -0.73082 0.00007 -0.00280 0.00554 0.00276 -0.72806 D7 1.36823 -0.00030 -0.00393 0.00482 0.00088 1.36911 D8 0.00693 -0.00035 -0.00206 -0.00654 -0.00860 -0.00167 D9 3.13640 -0.00000 -0.00037 0.00123 0.00086 3.13726 D10 -0.00360 0.00013 0.00049 0.00222 0.00272 -0.00088 D11 -3.13848 0.00002 -0.00052 -0.00011 -0.00062 -3.13910 D12 0.00441 -0.00028 -0.00220 -0.00595 -0.00816 -0.00375 D13 -3.13470 -0.00018 0.00120 -0.00476 -0.00355 -3.13826 D14 -0.00712 0.00040 0.00267 0.00784 0.01051 0.00339 D15 -3.13681 0.00006 0.00101 0.00020 0.00122 -3.13559 D16 -0.00045 0.00009 0.00110 0.00238 0.00348 0.00302 D17 3.13474 0.00020 0.00206 0.00460 0.00666 3.14140 D18 3.13841 -0.00002 -0.00268 0.00107 -0.00161 3.13680 D19 -0.00958 0.00008 -0.00172 0.00329 0.00158 -0.00801 D20 1.78008 -0.00045 -0.00131 -0.01225 -0.01355 1.76653 D21 -0.35557 0.00009 0.00041 -0.00599 -0.00558 -0.36115 D22 -2.42139 -0.00017 0.00097 -0.00822 -0.00725 -2.42864 D23 -1.35850 -0.00032 0.00287 -0.01081 -0.00794 -1.36643 D24 2.78904 0.00022 0.00459 -0.00455 0.00004 2.78908 D25 0.72322 -0.00004 0.00514 -0.00677 -0.00163 0.72159 D26 -0.00184 0.00060 0.00598 0.01743 0.02340 0.02156 D27 -3.08567 0.00016 0.00327 0.00590 0.00916 -3.07652 D28 -0.01192 0.00012 0.00029 0.00352 0.00379 -0.00813 D29 -3.13675 -0.00015 -0.00257 -0.00409 -0.00669 3.13975 D30 1.11469 0.00074 0.01006 0.02868 0.03874 1.15343 D31 -1.00962 -0.00023 0.01298 0.02140 0.03438 -0.97524 D32 -3.07878 0.00095 0.01223 0.02818 0.04040 -3.03838 D33 -3.06215 0.00028 0.00876 0.02241 0.03118 -3.03097 D34 1.09673 -0.00069 0.01168 0.01513 0.02682 1.12355 D35 -0.97243 0.00049 0.01093 0.02191 0.03284 -0.93960 D36 -0.97430 0.00013 0.00605 0.02384 0.02989 -0.94440 D37 -3.09860 -0.00084 0.00896 0.01656 0.02553 -3.07307 D38 1.11543 0.00034 0.00822 0.02335 0.03155 1.14697 D39 -0.00957 -0.00053 0.00349 -0.00656 -0.00308 -0.01265 D40 -3.12757 -0.00046 0.01109 -0.00344 0.00767 -3.11991 D41 2.03561 0.00005 0.00137 0.00040 0.00174 2.03735 D42 -1.08239 0.00012 0.00897 0.00351 0.01248 -1.06991 D43 -2.15484 -0.00047 0.00507 -0.00705 -0.00199 -2.15683 D44 1.01034 -0.00040 0.01267 -0.00393 0.00876 1.01910 D45 0.11354 -0.00017 0.00352 -0.00775 -0.00423 0.10931 D46 -3.04030 0.00001 0.00542 -0.00222 0.00320 -3.03710 D47 -1.89705 -0.00073 -0.00034 -0.00939 -0.00973 -1.90678 D48 1.23230 -0.00055 0.00156 -0.00385 -0.00230 1.23000 D49 2.26425 0.00046 0.00179 -0.00424 -0.00244 2.26181 D50 -0.88959 0.00064 0.00369 0.00129 0.00498 -0.88460 D51 -3.12889 0.00004 0.00197 0.00207 0.00412 -3.12478 D52 -0.01946 -0.00026 -0.00433 -0.00059 -0.00488 -0.02434 D53 -0.00929 -0.00011 -0.00541 -0.00089 -0.00618 -0.01547 D54 3.10014 -0.00041 -0.01171 -0.00355 -0.01517 3.08497 D55 0.06904 -0.00077 -0.00079 -0.01306 -0.01379 0.05525 D56 -3.12418 0.00012 0.00091 -0.00367 -0.00267 -3.12685 D57 -3.04952 -0.00075 0.00669 -0.01014 -0.00344 -3.05295 D58 0.04044 0.00014 0.00839 -0.00074 0.00769 0.04813 D59 3.13498 -0.00003 -0.00145 0.00432 0.00291 3.13789 D60 -0.03880 0.00001 -0.00192 0.00341 0.00157 -0.03723 D61 0.02425 0.00023 0.00460 0.00678 0.01142 0.03568 D62 3.13366 0.00027 0.00413 0.00587 0.01008 -3.13945 D63 -3.11525 0.00004 0.00527 -0.00479 0.00054 -3.11471 D64 0.05699 0.00004 0.00914 -0.00755 0.00162 0.05861 D65 0.05909 -0.00002 0.00575 -0.00391 0.00185 0.06094 D66 -3.05185 -0.00001 0.00962 -0.00667 0.00293 -3.04892 D67 -0.02811 0.00004 -0.00277 0.00207 -0.00072 -0.02883 D68 3.08147 0.00004 -0.00679 0.00497 -0.00182 3.07965 D69 3.06808 0.00064 -0.00264 0.00938 0.00681 3.07489 D70 -0.02132 -0.00011 -0.00430 0.00015 -0.00417 -0.02549 D71 0.06736 -0.00042 -0.00498 -0.00547 -0.01044 0.05692 D72 -3.14028 0.00014 -0.00177 0.00766 0.00590 -3.13438 D73 -3.06218 -0.00060 -0.00685 -0.01089 -0.01775 -3.07993 D74 0.01336 -0.00004 -0.00364 0.00224 -0.00140 0.01195 D75 0.02122 -0.00084 -0.00682 -0.02421 -0.03103 -0.00981 D76 -3.13788 -0.00057 -0.00386 -0.01623 -0.02009 3.12521 D77 -3.13119 -0.00004 0.00150 -0.00302 -0.00154 -3.13274 D78 -0.00712 0.00023 0.00446 0.00496 0.00939 0.00228 D79 -3.01974 0.00012 0.00418 0.00049 0.00468 -3.01505 D80 0.11946 0.00011 0.00452 -0.00023 0.00429 0.12375 D81 0.14060 -0.00018 0.00099 -0.00802 -0.00704 0.13356 D82 -3.00339 -0.00019 0.00132 -0.00875 -0.00743 -3.01082 D83 3.13827 0.00004 0.00127 0.00007 0.00134 3.13961 D84 0.00416 0.00005 0.00192 0.00000 0.00193 0.00609 D85 -0.00093 0.00005 0.00094 0.00080 0.00173 0.00080 D86 -3.13503 0.00006 0.00159 0.00073 0.00231 -3.13272 D87 -3.14010 -0.00003 -0.00096 -0.00013 -0.00108 -3.14118 D88 0.00519 -0.00004 -0.00144 0.00002 -0.00141 0.00377 D89 -0.00086 -0.00004 -0.00063 -0.00083 -0.00146 -0.00232 D90 -3.13876 -0.00005 -0.00111 -0.00068 -0.00179 -3.14055 D91 0.00145 -0.00002 -0.00049 -0.00025 -0.00075 0.00070 D92 -3.13858 -0.00001 -0.00014 -0.00010 -0.00024 -3.13882 D93 3.13574 -0.00004 -0.00114 -0.00019 -0.00132 3.13442 D94 -0.00428 -0.00002 -0.00078 -0.00003 -0.00082 -0.00510 D95 -0.00021 -0.00001 -0.00026 -0.00026 -0.00052 -0.00072 D96 -3.14147 -0.00001 -0.00019 -0.00012 -0.00030 3.14141 D97 3.13982 -0.00002 -0.00061 -0.00041 -0.00102 3.13880 D98 -0.00145 -0.00002 -0.00054 -0.00027 -0.00081 -0.00226 D99 -0.00155 0.00002 0.00055 0.00022 0.00078 -0.00077 D100 3.13957 0.00002 0.00048 0.00026 0.00074 3.14031 D101 3.13971 0.00002 0.00049 0.00008 0.00057 3.14028 D102 -0.00235 0.00002 0.00041 0.00012 0.00052 -0.00182 D103 0.00208 0.00000 -0.00010 0.00033 0.00022 0.00231 D104 3.13997 0.00001 0.00038 0.00017 0.00055 3.14052 D105 -3.13904 0.00001 -0.00003 0.00029 0.00027 -3.13878 D106 -0.00115 0.00002 0.00045 0.00014 0.00059 -0.00056 Item Value Threshold Converged? Maximum Force 0.005173 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.202093 0.001800 NO RMS Displacement 0.033881 0.001200 NO Predicted change in Energy=-3.160082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.093414 5.344201 7.712821 2 9 0 -0.415206 7.470284 1.412604 3 9 0 2.944774 10.168787 4.767908 4 8 0 2.644509 5.918062 5.015627 5 1 0 1.706591 5.720379 4.898220 6 7 0 5.315006 6.047348 1.692917 7 7 0 4.975994 8.112925 2.549361 8 7 0 4.766871 7.161161 3.501228 9 7 0 1.842869 7.731904 8.743183 10 7 0 0.004726 9.127718 16.001821 11 6 0 5.303140 7.395610 1.489851 12 6 0 4.972659 5.939391 2.966618 13 6 0 4.375062 7.517776 4.852262 14 6 0 2.845807 7.317816 5.106358 15 6 0 1.977345 8.114463 4.073442 16 6 0 1.137247 7.426149 3.188262 17 6 0 0.398771 8.159345 2.274842 18 6 0 0.422527 9.548940 2.227307 19 6 0 1.273736 10.253366 3.081189 20 6 0 2.021116 9.505847 3.953274 21 6 0 2.496934 7.835710 6.455886 22 6 0 2.143814 7.122786 7.577715 23 6 0 1.707603 5.509215 9.337419 24 6 0 1.604254 6.868179 9.728493 25 6 0 1.259608 7.334965 11.083193 26 6 0 1.154591 6.440071 12.158735 27 6 0 0.831465 6.896128 13.428759 28 6 0 0.606868 8.263633 13.639811 29 6 0 0.709410 9.167415 12.570722 30 6 0 1.034437 8.702307 11.306244 31 6 0 0.273374 8.738448 14.946813 32 1 0 5.542601 7.856101 0.543375 33 1 0 4.866200 5.027522 3.531468 34 1 0 1.068983 6.347577 3.163065 35 1 0 -0.253702 10.049703 1.537800 36 1 0 2.524358 8.910893 6.587342 37 1 0 1.553497 4.632692 9.948739 38 1 0 1.330234 5.381438 12.020735 39 1 0 0.754914 6.199869 14.253569 40 1 0 0.534566 10.222812 12.734897 41 1 0 1.113087 9.396595 10.480590 42 1 0 4.653551 8.555005 5.010984 43 1 0 4.917395 6.885463 5.555550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.106767 0.000000 3 F 5.716113 5.461634 0.000000 4 O 2.812095 4.975241 4.268511 0.000000 5 H 2.865854 4.440013 4.619352 0.965687 0.000000 6 N 6.863841 5.910893 5.662140 4.264818 4.837514 7 N 6.529657 5.547093 3.643402 4.041747 4.682992 8 N 5.309071 5.595697 3.737691 2.888446 3.659611 9 N 2.612574 7.674942 4.791180 4.222242 4.341491 10 N 9.348002 14.689067 11.658839 11.745927 11.738665 11 C 7.296298 5.719355 4.898780 4.656454 5.230539 12 C 5.583077 5.812718 5.024416 3.101480 3.800823 13 C 4.255954 5.897471 3.013419 2.362327 3.217684 14 C 3.354832 4.929631 2.872695 1.417061 1.973053 15 C 4.575248 3.635839 2.374542 2.481329 2.546607 16 C 5.071528 2.359029 3.644790 2.808100 2.481484 17 C 6.353618 1.371429 4.090887 4.192683 3.813275 18 C 7.110735 2.384606 3.633261 5.088733 4.841537 19 C 6.798808 3.658175 2.375824 4.941248 4.902749 20 C 5.608807 4.066225 1.398664 3.793338 3.914284 21 C 2.819633 5.835134 2.914288 2.402811 2.743281 22 C 1.784421 6.684155 4.220743 2.875126 3.055749 23 C 1.677915 8.435331 6.642487 4.441040 4.444219 24 C 2.573852 8.578738 6.107242 4.918938 4.965828 25 C 4.002221 9.815477 7.124125 6.382861 6.407852 26 C 4.674235 10.908938 8.469498 7.315487 7.316949 27 C 6.055818 12.094289 9.496668 8.661670 8.655537 28 C 6.772157 12.295472 9.370490 9.166801 9.170221 29 C 6.334953 11.342337 8.178233 8.448808 8.470166 30 C 5.031003 10.074892 6.967768 7.065141 7.099750 31 C 8.195371 13.610922 10.620375 10.592701 10.589480 32 H 8.343110 6.033231 5.472102 5.670623 6.183927 33 H 5.027161 6.192731 5.626123 2.816328 3.511579 34 H 4.770377 2.554878 4.549258 2.469565 1.952098 35 H 8.110585 2.587501 4.547309 6.129059 5.820501 36 H 3.764798 6.123259 2.251530 3.382567 3.701521 37 H 2.407714 9.208329 7.708762 5.213260 5.168582 38 H 4.375152 10.951816 8.839058 7.147504 7.140500 39 H 6.730908 12.956601 10.513113 9.433427 9.415845 40 H 7.173012 11.690714 8.323758 9.086796 9.113674 41 H 5.004346 9.395462 6.048644 6.656671 6.710415 42 H 4.915637 6.310092 2.362901 3.315078 4.090525 43 H 3.873523 6.778101 3.910477 2.528516 3.478328 6 7 8 9 10 6 N 0.000000 7 N 2.261644 0.000000 8 N 2.193403 1.362218 0.000000 9 N 8.037395 6.951625 6.029398 0.000000 10 N 15.570244 14.377483 13.520733 7.616751 0.000000 11 C 1.363521 1.320653 2.094800 8.043469 15.545760 12 C 1.323318 2.213225 1.349399 6.810095 14.309518 13 C 3.609309 2.453299 1.451200 4.647271 12.083229 14 C 4.400297 3.421715 2.508281 3.795241 11.404324 15 C 4.591279 3.363737 3.002944 4.687315 12.132771 16 C 4.646593 3.951688 3.652717 5.607899 12.975563 17 C 5.382243 4.585683 4.645503 6.641352 13.766734 18 C 6.040122 4.785386 5.118368 6.911992 13.787285 19 C 5.995812 4.309414 4.684033 6.224136 13.031508 20 C 5.283951 3.555631 3.638828 5.110957 12.221960 21 C 5.815982 4.635033 3.786507 2.381241 9.950139 22 C 6.770810 5.855422 4.847644 1.349040 8.919698 23 C 8.470027 7.971162 6.793319 2.304725 7.772233 24 C 8.888977 8.028572 6.990480 1.331838 6.857015 25 C 10.309291 9.340398 8.355675 2.444053 5.383456 26 C 11.269279 10.475765 9.408559 3.715986 4.828555 27 C 12.591765 11.705512 10.682394 4.865807 3.504874 28 C 13.030993 11.920993 11.014170 5.078130 2.586176 29 C 12.217732 10.942731 10.136260 4.242107 3.502942 30 C 10.853024 9.621136 8.787746 2.857363 4.825943 31 C 14.433497 13.274139 12.396805 6.477767 1.156177 32 H 2.155187 2.100233 3.135856 8.996683 16.469627 33 H 2.149823 3.239799 2.136163 6.604255 13.998402 34 H 4.503353 4.331030 3.801401 5.801119 13.179358 35 H 6.859550 5.667812 6.115954 7.854002 14.495680 36 H 6.320048 4.790884 4.196967 2.549921 9.748230 37 H 9.181982 8.864328 7.634745 3.337995 7.696996 38 H 11.089890 10.509972 9.357344 4.065689 5.625001 39 H 13.363670 12.588319 11.516628 5.821952 3.491629 40 H 12.736265 11.310308 10.608806 4.883652 3.486080 41 H 10.300329 8.914834 8.188944 2.514431 5.637797 42 H 4.211346 2.521705 2.057913 4.744127 11.947304 43 H 3.972463 3.247656 2.078197 4.508901 11.759533 11 12 13 14 15 11 C 0.000000 12 C 2.100151 0.000000 13 C 3.490280 2.530627 0.000000 14 C 4.373061 3.316933 1.563065 0.000000 15 C 4.272306 3.863664 2.590684 1.567095 0.000000 16 C 4.498911 4.119462 3.641530 2.570993 1.401101 17 C 5.025170 5.131004 4.781798 3.835836 2.393506 18 C 5.385262 5.854838 5.161254 4.374829 2.807739 19 C 5.189915 5.683797 4.498708 3.897457 2.460598 20 C 4.614459 4.733361 3.209621 2.607144 1.397250 21 C 5.721012 4.679768 2.489992 1.486994 2.454325 22 C 6.864245 5.537599 3.544373 2.576516 3.645691 23 C 8.835762 7.171663 5.591627 4.740087 5.879586 24 C 9.046278 7.611291 5.645971 4.807053 5.802759 25 C 10.410861 9.034000 6.968786 6.183759 7.089384 26 C 11.486888 9.966110 8.057136 7.305250 8.297739 27 C 12.758639 11.292530 9.300529 8.573083 9.503648 28 C 13.054883 11.763473 9.590444 8.872837 9.665189 29 C 12.125483 10.992463 8.702467 7.981349 8.655641 30 C 10.783823 9.627703 7.363204 6.605790 7.317654 31 C 14.428846 13.169779 10.964208 10.269867 11.023751 32 H 1.079449 3.141770 4.477065 5.327594 5.023860 33 H 3.157048 1.077911 2.861307 3.436235 4.262443 34 H 4.671842 3.929873 3.892674 2.806217 2.185359 35 H 6.158328 6.800812 6.230712 5.459374 3.892584 36 H 6.000176 5.285229 2.894198 2.198758 2.693179 37 H 9.656413 7.883409 6.500694 5.685825 6.842623 38 H 11.434176 9.775255 8.076009 7.338605 8.428976 39 H 13.602523 12.052073 10.160065 9.449503 10.430483 40 H 12.537281 11.552647 9.176196 8.483835 9.030369 41 H 10.118985 9.127340 6.771154 6.017143 6.591081 42 H 3.763580 3.335071 1.085629 2.192641 2.869694 43 H 4.115696 2.756932 1.090211 2.163373 3.514396 16 17 18 19 20 16 C 0.000000 17 C 1.384651 0.000000 18 C 2.437314 1.390610 0.000000 19 C 2.832534 2.408461 1.396384 0.000000 20 C 2.385709 2.694847 2.352935 1.370363 0.000000 21 C 3.562843 4.689153 5.011905 4.327800 3.046116 22 C 4.513591 5.678036 6.121757 5.547641 4.339425 23 C 6.466226 7.656123 8.277952 7.863564 6.712703 24 C 6.580580 7.660104 8.052996 7.466953 6.362721 25 C 7.896405 8.888626 9.166738 8.517589 7.491886 26 C 9.024524 10.060741 10.432365 9.846688 8.802241 27 C 10.258762 11.233557 11.518557 10.887555 9.900036 28 C 10.498455 11.367352 11.486133 10.765141 9.867735 29 C 9.552256 10.349774 10.354423 9.568123 8.723274 30 C 8.218319 9.070011 9.138835 8.373445 7.462263 31 C 11.863049 12.685816 12.746175 12.003697 11.158020 32 H 5.156300 5.435892 5.649468 5.514580 5.172033 33 H 4.447054 5.598691 6.472270 6.357515 5.322388 34 H 1.081024 2.126177 3.397392 3.912009 3.391998 35 H 3.397323 2.131292 1.087874 2.180962 3.362304 36 H 3.960086 4.866271 4.882079 3.957195 2.746914 37 H 7.326712 8.524046 9.223291 8.878822 7.740278 38 H 9.068112 10.176778 10.681911 10.181078 9.086913 39 H 11.139611 12.143157 12.488303 11.896305 10.891686 40 H 9.966082 10.662508 10.529772 9.682014 8.935367 41 H 7.553892 8.329185 8.283523 7.450570 6.591077 42 H 4.118376 5.074068 5.161233 4.246374 2.992084 43 H 4.492873 5.727458 6.194768 5.544501 4.221627 21 22 23 24 25 21 C 0.000000 22 C 1.375302 0.000000 23 C 3.786669 2.427025 0.000000 24 C 3.527457 2.231993 1.417886 0.000000 25 C 4.815983 3.621493 2.565499 1.473731 0.000000 26 C 6.022639 4.736075 3.021943 2.508297 1.403088 27 C 7.230322 6.000696 4.407970 3.780206 2.424369 28 C 7.440716 6.357102 5.225803 4.270888 2.797283 29 C 6.508448 5.582843 4.983278 3.763708 2.423496 30 C 5.139636 4.198516 3.811202 2.485562 1.403595 31 C 8.823548 7.772549 6.629499 5.700879 4.227291 32 H 6.650886 7.846747 9.876755 10.042557 11.388739 33 H 4.695909 5.307884 6.627053 7.240955 8.681034 34 H 3.885390 4.609267 6.263652 6.607751 7.983714 35 H 6.054364 7.127096 9.235627 8.981177 10.038647 36 H 1.083536 2.079178 4.449880 3.858251 4.929079 37 H 4.832124 3.488667 1.079700 2.246883 2.945443 38 H 6.192914 4.840933 2.712732 2.745880 2.168003 39 H 8.155640 6.880977 5.055011 4.652347 3.405061 40 H 6.998223 6.228673 5.927636 4.629932 3.404919 41 H 4.533171 3.828745 4.095365 2.683242 2.152886 42 H 2.693719 3.864989 6.055864 5.865022 7.062511 43 H 2.751765 3.440672 5.147753 5.328289 6.643516 26 27 28 29 30 26 C 0.000000 27 C 1.387573 0.000000 28 C 2.412253 1.401805 0.000000 29 C 2.793980 2.431023 1.403670 0.000000 30 C 2.420514 2.794378 2.412631 1.385955 0.000000 31 C 3.719201 2.451550 1.430008 2.453559 3.719445 32 H 12.497054 13.753162 14.001578 13.028290 11.699528 33 H 9.497425 10.850214 11.436474 10.776165 9.414542 34 H 8.996553 10.283082 10.660536 9.827755 8.476869 35 H 11.305618 12.349798 12.263331 11.109967 9.944710 36 H 6.246731 7.330085 7.337100 6.257849 4.952919 37 H 2.882678 4.213670 5.263445 5.305751 4.321344 38 H 1.081942 2.127343 3.384038 3.875762 3.409716 39 H 2.146105 1.082104 2.158179 3.411800 3.876474 40 H 3.876276 3.411219 2.159277 1.082306 2.145427 41 H 3.399843 3.875996 3.394193 2.141058 1.081631 42 H 8.234441 9.392505 9.535051 8.548738 7.262918 43 H 7.613089 8.870308 9.264734 8.492767 7.172780 31 32 33 34 35 31 C 0.000000 32 H 15.362367 0.000000 33 H 12.852048 4.169781 0.000000 34 H 12.050144 5.399229 4.036970 0.000000 35 H 13.483280 6.276775 7.443817 4.254024 0.000000 36 H 8.658951 6.837537 5.468378 4.518227 5.874723 37 H 6.593686 10.712805 7.232652 7.015764 10.166310 38 H 4.576943 12.473884 9.203041 8.914033 11.584190 39 H 2.675230 14.616239 11.542985 11.095933 13.324012 40 H 2.676589 13.390853 11.421786 10.340358 11.226144 41 H 4.591887 10.988264 9.025794 7.927460 9.070179 42 H 10.860033 4.608514 3.831099 4.597463 6.195019 43 H 10.639376 5.143434 2.747994 4.563286 7.272893 36 37 38 39 40 36 H 0.000000 37 H 5.526714 0.000000 38 H 6.588228 2.214415 0.000000 39 H 8.321756 4.650305 2.446705 0.000000 40 H 6.593394 6.328534 4.958025 4.305692 0.000000 41 H 4.169529 4.813689 4.305890 4.958096 2.469660 42 H 2.673018 7.026827 8.381680 10.303951 8.911030 43 H 3.300544 5.974186 7.545093 9.667048 9.049316 41 42 43 41 H 0.000000 42 H 6.569608 0.000000 43 H 6.710780 1.775820 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): 0.3069026 0.0579594 0.0547674 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 2788.3415874580 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.46D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-20410.chk" B after Tr= -0.019432 0.003792 0.000504 Rot= 1.000000 0.000011 0.000153 0.000739 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= 38063532. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2883 1382. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3496 2682. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.02547 SCF Done: E(RB3LYP) = -1755.13399506 A.U. after 16 cycles NFock= 16 Conv=0.21D-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 0.001486421 -0.000867202 -0.000178677 2 9 0.000479823 0.000357715 0.000438469 3 9 0.000006403 0.000016410 0.000740427 4 8 -0.000156443 -0.000562585 0.000074814 5 1 0.000007180 0.000072434 -0.000418512 6 7 0.000124423 0.000352205 0.000770227 7 7 0.000660092 -0.000350982 -0.000068111 8 7 -0.000413386 -0.000107706 0.000903491 9 7 0.000373502 -0.000036744 0.000404534 10 7 0.000012079 -0.000235910 -0.000129649 11 6 -0.000530357 0.000229155 -0.000752491 12 6 0.000185030 -0.000355298 -0.000453492 13 6 0.000044051 0.000100793 -0.000682970 14 6 0.000617094 0.001110505 -0.000696441 15 6 -0.000187136 -0.000856308 0.000019005 16 6 -0.000028450 0.000141452 0.000427913 17 6 -0.000332076 -0.000508803 -0.000101453 18 6 0.000085000 0.001015888 -0.000050998 19 6 0.000049989 -0.001823215 0.000186706 20 6 -0.000329027 0.000857157 -0.000725535 21 6 -0.000634517 0.000288479 0.000649937 22 6 -0.001060338 0.000796504 -0.000054774 23 6 -0.001350664 0.000182584 0.000167692 24 6 0.000830130 0.000060400 -0.000578972 25 6 0.000160895 -0.000328008 -0.000027677 26 6 -0.000126082 0.000200532 0.000167664 27 6 0.000098277 -0.000121829 -0.000397945 28 6 -0.000078896 0.000014851 0.000241505 29 6 0.000054717 -0.000193980 -0.000231382 30 6 -0.000143566 0.000373803 0.000314328 31 6 0.000033226 0.000386415 0.000011016 32 1 0.000046828 0.000049433 -0.000034171 33 1 -0.000028215 -0.000088447 0.000071124 34 1 0.000041608 -0.000160783 -0.000129024 35 1 0.000095197 0.000101534 0.000094966 36 1 0.000084367 0.000130392 -0.000062320 37 1 -0.000041656 0.000067775 0.000047464 38 1 0.000022524 -0.000110258 -0.000006817 39 1 0.000001043 -0.000055092 0.000032387 40 1 -0.000003263 0.000074853 0.000017149 41 1 0.000034444 -0.000038354 -0.000007740 42 1 -0.000029733 -0.000068408 0.000054733 43 1 -0.000160538 -0.000111356 -0.000046401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823215 RMS 0.000440373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001101902 RMS 0.000268943 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= -2.74D-04 DEPred=-3.16D-04 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 4.2426D-01 4.0763D-01 Trust test= 8.66D-01 RLast= 1.36D-01 DXMaxT set to 4.08D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00709 0.01008 0.01055 0.01088 Eigenvalues --- 0.01335 0.01376 0.01510 0.01609 0.01661 Eigenvalues --- 0.01691 0.01745 0.01758 0.01773 0.01970 Eigenvalues --- 0.02049 0.02055 0.02098 0.02114 0.02115 Eigenvalues --- 0.02121 0.02153 0.02156 0.02157 0.02188 Eigenvalues --- 0.02192 0.02192 0.02213 0.02259 0.02281 Eigenvalues --- 0.02297 0.02384 0.02440 0.02479 0.02493 Eigenvalues --- 0.02821 0.03411 0.04802 0.05443 0.06736 Eigenvalues --- 0.06860 0.07478 0.09443 0.12054 0.12847 Eigenvalues --- 0.15940 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16019 0.16043 Eigenvalues --- 0.16183 0.17338 0.19550 0.21984 0.22006 Eigenvalues --- 0.22205 0.22930 0.23224 0.23558 0.23674 Eigenvalues --- 0.23755 0.23919 0.24493 0.24888 0.24983 Eigenvalues --- 0.24987 0.24995 0.25000 0.25000 0.25022 Eigenvalues --- 0.25449 0.26464 0.26966 0.27710 0.31980 Eigenvalues --- 0.33482 0.34596 0.34887 0.35097 0.35168 Eigenvalues --- 0.35246 0.35501 0.35536 0.35552 0.35694 Eigenvalues --- 0.35718 0.36012 0.36032 0.36124 0.36436 Eigenvalues --- 0.38666 0.40841 0.41004 0.41430 0.42041 Eigenvalues --- 0.42194 0.43262 0.44009 0.45138 0.45238 Eigenvalues --- 0.45555 0.46001 0.46426 0.46648 0.47554 Eigenvalues --- 0.47994 0.48639 0.49728 0.50532 0.52115 Eigenvalues --- 0.52741 0.53464 0.53970 0.54235 0.54892 Eigenvalues --- 0.58952 0.62463 1.30698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.45556632D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.72221 0.27779 Iteration 1 RMS(Cart)= 0.00999619 RMS(Int)= 0.00004258 Iteration 2 RMS(Cart)= 0.00009164 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37207 0.00068 -0.00100 0.00382 0.00281 3.37488 R2 3.17080 0.00036 -0.00166 0.00359 0.00194 3.17274 R3 2.59163 -0.00074 0.00094 -0.00254 -0.00160 2.59002 R4 2.64309 0.00044 0.00010 0.00108 0.00118 2.64427 R5 1.82488 0.00003 0.00001 0.00008 0.00009 1.82498 R6 2.67786 0.00053 -0.00051 0.00178 0.00127 2.67913 R7 2.57668 -0.00000 0.00014 -0.00031 -0.00017 2.57652 R8 2.50071 -0.00023 0.00007 -0.00023 -0.00016 2.50055 R9 2.57422 0.00029 -0.00052 0.00153 0.00101 2.57523 R10 2.49567 -0.00006 0.00003 -0.00011 -0.00008 2.49559 R11 2.54999 0.00023 -0.00028 0.00073 0.00045 2.55045 R12 2.74237 -0.00033 0.00043 -0.00143 -0.00099 2.74138 R13 2.54932 -0.00023 0.00011 -0.00036 -0.00025 2.54907 R14 2.51681 -0.00055 -0.00003 -0.00097 -0.00100 2.51581 R15 2.18486 -0.00020 0.00014 -0.00038 -0.00024 2.18462 R16 2.03986 0.00006 -0.00027 0.00068 0.00041 2.04027 R17 2.03696 0.00012 -0.00017 0.00056 0.00038 2.03734 R18 2.95376 -0.00010 0.00042 -0.00106 -0.00064 2.95312 R19 2.05154 -0.00006 -0.00023 0.00043 0.00020 2.05174 R20 2.06020 -0.00004 -0.00028 0.00045 0.00017 2.06037 R21 2.96138 -0.00097 0.00171 -0.00593 -0.00422 2.95716 R22 2.81001 0.00062 -0.00009 0.00178 0.00169 2.81170 R23 2.64770 -0.00031 -0.00043 0.00034 -0.00009 2.64761 R24 2.64042 -0.00022 0.00108 -0.00212 -0.00104 2.63938 R25 2.61661 0.00006 -0.00039 0.00090 0.00051 2.61712 R26 2.04284 0.00016 -0.00016 0.00066 0.00050 2.04334 R27 2.62787 0.00034 0.00010 0.00025 0.00035 2.62822 R28 2.63878 -0.00079 0.00098 -0.00263 -0.00165 2.63714 R29 2.05578 -0.00007 -0.00010 0.00007 -0.00002 2.05576 R30 2.58961 -0.00110 0.00059 -0.00250 -0.00191 2.58770 R31 2.59894 -0.00035 -0.00007 -0.00062 -0.00069 2.59826 R32 2.04759 0.00012 -0.00018 0.00033 0.00015 2.04773 R33 2.67942 -0.00014 0.00048 -0.00078 -0.00030 2.67912 R34 2.04034 -0.00002 -0.00010 0.00016 0.00006 2.04040 R35 2.78495 -0.00004 0.00008 -0.00026 -0.00018 2.78476 R36 2.65145 -0.00010 0.00016 -0.00047 -0.00031 2.65114 R37 2.65241 0.00027 0.00005 0.00035 0.00040 2.65281 R38 2.62213 -0.00024 -0.00000 -0.00036 -0.00037 2.62177 R39 2.04457 0.00011 -0.00035 0.00088 0.00053 2.04510 R40 2.64903 0.00017 0.00005 0.00016 0.00021 2.64923 R41 2.04488 0.00006 -0.00025 0.00059 0.00034 2.04522 R42 2.65255 -0.00002 0.00013 -0.00027 -0.00014 2.65242 R43 2.70232 -0.00007 -0.00018 0.00024 0.00006 2.70238 R44 2.61908 -0.00024 -0.00012 -0.00015 -0.00026 2.61881 R45 2.04526 0.00008 -0.00024 0.00060 0.00036 2.04563 R46 2.04399 -0.00001 -0.00017 0.00030 0.00012 2.04411 A1 1.55258 -0.00044 0.00034 -0.00158 -0.00126 1.55132 A2 1.92619 -0.00011 0.00024 -0.00098 -0.00074 1.92545 A3 1.79442 0.00049 -0.00145 0.00451 0.00307 1.79748 A4 1.79172 0.00035 -0.00155 0.00454 0.00299 1.79471 A5 1.90959 -0.00025 0.00093 -0.00251 -0.00158 1.90802 A6 2.11798 0.00014 0.00003 0.00031 0.00034 2.11832 A7 2.25558 0.00011 -0.00096 0.00220 0.00124 2.25683 A8 1.96740 -0.00019 -0.00005 -0.00056 -0.00063 1.96677 A9 2.00397 -0.00046 0.00175 -0.00535 -0.00360 2.00036 A10 2.15373 0.00025 -0.00087 0.00275 0.00187 2.15560 A11 2.12549 0.00021 -0.00089 0.00259 0.00169 2.12718 A12 1.92508 -0.00014 0.00031 -0.00119 -0.00088 1.92420 A13 2.21297 0.00009 -0.00007 0.00055 0.00048 2.21345 A14 2.14513 0.00005 -0.00025 0.00065 0.00040 2.14553 A15 1.96498 0.00013 -0.00040 0.00105 0.00065 1.96563 A16 1.87720 0.00012 0.00111 -0.00036 0.00075 1.87796 A17 1.90047 -0.00013 -0.00159 0.00167 0.00008 1.90055 A18 1.92776 -0.00000 0.00136 -0.00195 -0.00060 1.92717 A19 1.88350 -0.00018 -0.00035 -0.00105 -0.00139 1.88211 A20 1.90944 0.00007 -0.00018 0.00071 0.00053 1.90997 A21 1.82858 -0.00043 -0.00129 0.00156 0.00027 1.82885 A22 1.96192 -0.00009 -0.00097 -0.00041 -0.00138 1.96053 A23 1.94852 0.00048 0.00031 0.00050 0.00081 1.94933 A24 1.94982 0.00058 0.00141 -0.00121 0.00020 1.95002 A25 1.90977 0.00015 -0.00022 0.00166 0.00145 1.91122 A26 1.86619 -0.00064 0.00076 -0.00196 -0.00120 1.86500 A27 2.09321 0.00068 -0.00254 0.00531 0.00277 2.09598 A28 2.14784 -0.00091 0.00319 -0.00688 -0.00369 2.14416 A29 2.04166 0.00024 -0.00058 0.00147 0.00089 2.04255 A30 2.06737 -0.00030 -0.00006 -0.00053 -0.00059 2.06678 A31 2.14449 0.00021 -0.00063 0.00136 0.00073 2.14522 A32 2.07061 0.00009 0.00077 -0.00107 -0.00031 2.07030 A33 2.05470 -0.00003 -0.00039 0.00042 0.00002 2.05473 A34 2.08371 0.00001 0.00041 -0.00096 -0.00056 2.08316 A35 2.14429 0.00003 -0.00001 0.00061 0.00060 2.14489 A36 2.08703 -0.00042 0.00163 -0.00405 -0.00241 2.08462 A37 2.06125 0.00036 -0.00114 0.00333 0.00219 2.06343 A38 2.13445 0.00006 -0.00048 0.00069 0.00021 2.13466 A39 2.03356 0.00068 -0.00288 0.00648 0.00360 2.03717 A40 2.02928 -0.00025 0.00065 -0.00146 -0.00081 2.02847 A41 2.06266 0.00049 -0.00274 0.00581 0.00307 2.06573 A42 2.19057 -0.00023 0.00197 -0.00400 -0.00203 2.18854 A43 2.23952 0.00015 0.00073 -0.00153 -0.00080 2.23872 A44 2.03730 -0.00018 -0.00010 0.00006 -0.00004 2.03726 A45 2.00636 0.00002 -0.00064 0.00147 0.00083 2.00719 A46 1.95879 0.00026 -0.00001 0.00085 0.00083 1.95962 A47 2.19653 -0.00011 0.00043 -0.00148 -0.00104 2.19549 A48 2.12695 -0.00016 -0.00062 0.00049 -0.00012 2.12683 A49 1.95850 0.00004 0.00023 -0.00016 0.00006 1.95857 A50 2.09576 0.00007 -0.00041 0.00116 0.00075 2.09651 A51 2.22877 -0.00010 0.00021 -0.00088 -0.00067 2.22810 A52 1.98719 0.00036 -0.00048 0.00177 0.00128 1.98847 A53 2.11361 -0.00017 0.00052 -0.00137 -0.00085 2.11276 A54 2.18237 -0.00018 -0.00008 -0.00041 -0.00048 2.18189 A55 2.11780 0.00002 -0.00052 0.00103 0.00050 2.11830 A56 2.08536 0.00001 0.00012 -0.00021 -0.00009 2.08526 A57 2.08003 -0.00003 0.00040 -0.00081 -0.00041 2.07962 A58 2.10530 -0.00001 -0.00021 0.00032 0.00011 2.10541 A59 2.11080 0.00001 0.00024 -0.00035 -0.00011 2.11068 A60 2.06706 -0.00000 -0.00002 0.00003 0.00000 2.06706 A61 2.08949 0.00008 -0.00034 0.00087 0.00053 2.09001 A62 2.09746 -0.00006 -0.00011 -0.00002 -0.00012 2.09734 A63 2.09624 -0.00002 0.00045 -0.00085 -0.00040 2.09583 A64 2.09641 -0.00007 0.00065 -0.00139 -0.00074 2.09567 A65 2.09311 0.00010 -0.00025 0.00069 0.00045 2.09355 A66 2.09367 -0.00003 -0.00040 0.00070 0.00029 2.09397 A67 2.08971 0.00001 -0.00042 0.00080 0.00038 2.09010 A68 2.09500 -0.00001 0.00048 -0.00091 -0.00043 2.09457 A69 2.09847 -0.00000 -0.00006 0.00011 0.00005 2.09852 A70 2.10543 0.00002 -0.00008 0.00021 0.00013 2.10556 A71 2.08557 -0.00005 0.00051 -0.00116 -0.00065 2.08492 A72 2.09218 0.00003 -0.00043 0.00096 0.00053 2.09270 A73 3.14642 -0.00037 -0.00113 -0.00930 -0.01043 3.13599 A74 3.14300 -0.00008 -0.00065 -0.00196 -0.00261 3.14040 D1 -0.02273 0.00071 0.00957 0.01109 0.02066 -0.00207 D2 3.07326 0.00033 0.00539 0.00769 0.01308 3.08634 D3 0.01775 -0.00072 -0.00989 -0.01061 -0.02048 -0.00273 D4 -3.14090 -0.00019 -0.00240 -0.00374 -0.00611 3.13617 D5 -2.84880 0.00017 -0.00111 0.01580 0.01469 -2.83411 D6 -0.72806 0.00055 -0.00077 0.01509 0.01432 -0.71374 D7 1.36911 -0.00000 -0.00024 0.01263 0.01239 1.38150 D8 -0.00167 0.00026 0.00239 0.00253 0.00490 0.00323 D9 3.13726 -0.00006 -0.00024 -0.00146 -0.00170 3.13556 D10 -0.00088 -0.00011 -0.00076 -0.00094 -0.00171 -0.00259 D11 -3.13910 -0.00011 0.00017 -0.00305 -0.00287 3.14121 D12 -0.00375 0.00022 0.00227 0.00217 0.00445 0.00070 D13 -3.13826 0.00017 0.00099 0.00297 0.00397 -3.13428 D14 0.00339 -0.00030 -0.00292 -0.00295 -0.00586 -0.00247 D15 -3.13559 0.00001 -0.00034 0.00096 0.00062 -3.13497 D16 0.00302 -0.00007 -0.00097 -0.00079 -0.00175 0.00128 D17 3.14140 -0.00007 -0.00185 0.00122 -0.00064 3.14077 D18 3.13680 -0.00002 0.00045 -0.00168 -0.00123 3.13558 D19 -0.00801 -0.00002 -0.00044 0.00032 -0.00011 -0.00812 D20 1.76653 0.00016 0.00376 -0.00525 -0.00148 1.76505 D21 -0.36115 0.00000 0.00155 -0.00322 -0.00167 -0.36281 D22 -2.42864 -0.00007 0.00201 -0.00478 -0.00276 -2.43140 D23 -1.36643 0.00011 0.00220 -0.00426 -0.00205 -1.36849 D24 2.78908 -0.00005 -0.00001 -0.00222 -0.00223 2.78684 D25 0.72159 -0.00013 0.00045 -0.00378 -0.00333 0.71826 D26 0.02156 -0.00051 -0.00650 -0.00844 -0.01495 0.00660 D27 -3.07652 -0.00014 -0.00254 -0.00514 -0.00768 -3.08420 D28 -0.00813 -0.00003 -0.00105 0.00036 -0.00070 -0.00883 D29 3.13975 0.00013 0.00186 0.00264 0.00451 -3.13893 D30 1.15343 -0.00038 -0.01076 0.00063 -0.01013 1.14330 D31 -0.97524 -0.00032 -0.00955 0.00082 -0.00873 -0.98397 D32 -3.03838 0.00002 -0.01122 0.00293 -0.00830 -3.04668 D33 -3.03097 -0.00014 -0.00866 -0.00049 -0.00915 -3.04012 D34 1.12355 -0.00008 -0.00745 -0.00030 -0.00775 1.11580 D35 -0.93960 0.00026 -0.00912 0.00181 -0.00731 -0.94691 D36 -0.94440 -0.00017 -0.00830 -0.00140 -0.00970 -0.95411 D37 -3.07307 -0.00011 -0.00709 -0.00121 -0.00830 -3.08137 D38 1.14697 0.00023 -0.00876 0.00090 -0.00787 1.13910 D39 -0.01265 -0.00006 0.00085 -0.00068 0.00017 -0.01247 D40 -3.11991 -0.00020 -0.00213 0.00313 0.00100 -3.11890 D41 2.03735 -0.00028 -0.00048 0.00021 -0.00027 2.03707 D42 -1.06991 -0.00042 -0.00347 0.00402 0.00055 -1.06936 D43 -2.15683 -0.00017 0.00055 0.00030 0.00085 -2.15598 D44 1.01910 -0.00030 -0.00243 0.00411 0.00168 1.02077 D45 0.10931 0.00017 0.00117 0.00728 0.00846 0.11777 D46 -3.03710 0.00010 -0.00089 0.00763 0.00674 -3.03036 D47 -1.90678 0.00032 0.00270 0.00408 0.00678 -1.90000 D48 1.23000 0.00025 0.00064 0.00442 0.00506 1.23506 D49 2.26181 -0.00008 0.00068 0.00576 0.00644 2.26824 D50 -0.88460 -0.00015 -0.00138 0.00610 0.00472 -0.87989 D51 -3.12478 -0.00000 -0.00114 0.00190 0.00074 -3.12403 D52 -0.02434 -0.00011 0.00136 -0.00525 -0.00390 -0.02824 D53 -0.01547 0.00010 0.00172 -0.00185 -0.00013 -0.01560 D54 3.08497 -0.00001 0.00422 -0.00900 -0.00477 3.08020 D55 0.05525 -0.00035 0.00383 -0.01224 -0.00842 0.04683 D56 -3.12685 0.00005 0.00074 -0.00146 -0.00073 -3.12758 D57 -3.05295 -0.00049 0.00095 -0.00861 -0.00765 -3.06061 D58 0.04813 -0.00009 -0.00214 0.00217 0.00004 0.04817 D59 3.13789 -0.00009 -0.00081 -0.00063 -0.00144 3.13645 D60 -0.03723 -0.00002 -0.00044 0.00134 0.00090 -0.03633 D61 0.03568 0.00001 -0.00317 0.00615 0.00298 0.03866 D62 -3.13945 0.00008 -0.00280 0.00812 0.00532 -3.13413 D63 -3.11471 -0.00002 -0.00015 0.00080 0.00065 -3.11406 D64 0.05861 0.00005 -0.00045 0.00180 0.00135 0.05996 D65 0.06094 -0.00009 -0.00051 -0.00123 -0.00174 0.05920 D66 -3.04892 -0.00002 -0.00081 -0.00023 -0.00104 -3.04996 D67 -0.02883 0.00010 0.00020 0.00139 0.00159 -0.02725 D68 3.07965 0.00003 0.00050 0.00039 0.00089 3.08054 D69 3.07489 0.00039 -0.00189 0.00889 0.00699 3.08188 D70 -0.02549 -0.00000 0.00116 -0.00192 -0.00076 -0.02625 D71 0.05692 0.00029 0.00290 0.00212 0.00503 0.06194 D72 -3.13438 -0.00012 -0.00164 -0.00157 -0.00321 -3.13760 D73 -3.07993 0.00036 0.00493 0.00179 0.00672 -3.07321 D74 0.01195 -0.00005 0.00039 -0.00191 -0.00152 0.01044 D75 -0.00981 0.00060 0.00862 0.00839 0.01702 0.00721 D76 3.12521 0.00042 0.00558 0.00600 0.01158 3.13679 D77 -3.13274 0.00002 0.00043 0.00085 0.00130 -3.13144 D78 0.00228 -0.00015 -0.00261 -0.00154 -0.00414 -0.00186 D79 -3.01505 -0.00014 -0.00130 -0.00493 -0.00623 -3.02129 D80 0.12375 -0.00011 -0.00119 -0.00399 -0.00518 0.11856 D81 0.13356 0.00004 0.00195 -0.00239 -0.00043 0.13313 D82 -3.01082 0.00007 0.00206 -0.00145 0.00062 -3.01021 D83 3.13961 0.00002 -0.00037 0.00153 0.00116 3.14077 D84 0.00609 0.00002 -0.00053 0.00183 0.00129 0.00738 D85 0.00080 -0.00001 -0.00048 0.00059 0.00011 0.00091 D86 -3.13272 -0.00001 -0.00064 0.00088 0.00024 -3.13248 D87 -3.14118 -0.00002 0.00030 -0.00138 -0.00107 3.14093 D88 0.00377 -0.00003 0.00039 -0.00188 -0.00149 0.00228 D89 -0.00232 0.00001 0.00041 -0.00045 -0.00004 -0.00237 D90 -3.14055 -0.00000 0.00050 -0.00096 -0.00046 -3.14101 D91 0.00070 0.00000 0.00021 -0.00027 -0.00006 0.00064 D92 -3.13882 0.00000 0.00007 -0.00009 -0.00002 -3.13884 D93 3.13442 0.00000 0.00037 -0.00056 -0.00019 3.13423 D94 -0.00510 0.00000 0.00023 -0.00037 -0.00015 -0.00525 D95 -0.00072 0.00000 0.00014 -0.00019 -0.00005 -0.00077 D96 3.14141 -0.00000 0.00008 -0.00025 -0.00017 3.14124 D97 3.13880 0.00000 0.00028 -0.00038 -0.00009 3.13870 D98 -0.00226 0.00000 0.00022 -0.00044 -0.00021 -0.00247 D99 -0.00077 -0.00000 -0.00022 0.00033 0.00012 -0.00066 D100 3.14031 0.00000 -0.00020 0.00043 0.00023 3.14054 D101 3.14028 0.00000 -0.00016 0.00039 0.00023 3.14051 D102 -0.00182 0.00001 -0.00015 0.00049 0.00034 -0.00148 D103 0.00231 -0.00000 -0.00006 -0.00001 -0.00007 0.00224 D104 3.14052 0.00001 -0.00015 0.00050 0.00035 3.14087 D105 -3.13878 -0.00001 -0.00007 -0.00010 -0.00018 -3.13895 D106 -0.00056 0.00000 -0.00016 0.00040 0.00024 -0.00032 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.058875 0.001800 NO RMS Displacement 0.010012 0.001200 NO Predicted change in Energy=-7.308787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.124569 5.345880 7.716897 2 9 0 -0.419243 7.477760 1.415168 3 9 0 2.938809 10.167430 4.780170 4 8 0 2.645553 5.921764 5.013456 5 1 0 1.709066 5.724312 4.884413 6 7 0 5.318524 6.033182 1.701454 7 7 0 4.971003 8.101772 2.539854 8 7 0 4.766486 7.157808 3.501208 9 7 0 1.851871 7.734243 8.744948 10 7 0 -0.012107 9.113927 16.000972 11 6 0 5.296697 7.378938 1.483708 12 6 0 4.978949 5.932663 2.976419 13 6 0 4.373470 7.524873 4.848522 14 6 0 2.845323 7.322354 5.105152 15 6 0 1.974749 8.115809 4.074950 16 6 0 1.133491 7.428937 3.189824 17 6 0 0.394327 8.164397 2.278376 18 6 0 0.419187 9.554196 2.232006 19 6 0 1.271404 10.253884 3.087352 20 6 0 2.019650 9.506837 3.957511 21 6 0 2.495370 7.840474 6.455299 22 6 0 2.151528 7.126231 7.578723 23 6 0 1.715070 5.510604 9.336780 24 6 0 1.613839 6.869333 9.728644 25 6 0 1.265062 7.335113 11.082526 26 6 0 1.152841 6.439594 12.156603 27 6 0 0.824550 6.895011 13.425320 28 6 0 0.601801 8.262770 13.637407 29 6 0 0.711709 9.167145 12.569646 30 6 0 1.041780 8.702859 11.306327 31 6 0 0.262752 8.736869 14.943272 32 1 0 5.532795 7.832776 0.532938 33 1 0 4.878078 5.024466 3.548552 34 1 0 1.067481 6.350081 3.159790 35 1 0 -0.256182 10.058199 1.544037 36 1 0 2.515543 8.916133 6.584796 37 1 0 1.559468 4.634343 9.948151 38 1 0 1.327034 5.380465 12.018375 39 1 0 0.742471 6.197873 14.249090 40 1 0 0.538534 10.222931 12.734353 41 1 0 1.126473 9.397608 10.481574 42 1 0 4.648320 8.564418 4.998941 43 1 0 4.916901 6.899737 5.557494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.122337 0.000000 3 F 5.703920 5.462058 0.000000 4 O 2.812767 4.976120 4.262171 0.000000 5 H 2.887701 4.431697 4.611338 0.965737 0.000000 6 N 6.845385 5.923743 5.677460 4.257529 4.822325 7 N 6.519119 5.541575 3.662755 4.034707 4.667924 8 N 5.294795 5.598724 3.746195 2.883238 3.649108 9 N 2.614486 7.677852 4.777164 4.223629 4.354762 10 N 9.348233 14.682931 11.650071 11.746428 11.748609 11 C 7.283432 5.717205 4.919552 4.648769 5.212839 12 C 5.564525 5.827976 5.034774 3.097479 3.791568 13 C 4.246545 5.895781 3.007662 2.362808 3.215954 14 C 3.353677 4.929251 2.865103 1.417733 1.973206 15 C 4.578071 3.634934 2.374004 2.478831 2.538716 16 C 5.080920 2.358553 3.645233 2.807763 2.471571 17 C 6.365163 1.370581 4.092127 4.192623 3.804469 18 C 7.120554 2.383647 3.635614 5.087998 4.833949 19 C 6.800668 3.655318 2.377677 4.936135 4.892648 20 C 5.608704 4.065570 1.399287 3.789396 3.906803 21 C 2.819951 5.833476 2.901279 2.404768 2.750291 22 C 1.785909 6.687439 4.207208 2.876699 3.069276 23 C 1.678941 8.436642 6.629197 4.441393 4.457496 24 C 2.574661 8.580063 6.092649 4.918873 4.978625 25 C 4.002906 9.814022 7.109369 6.382548 6.419378 26 C 4.674554 10.905396 8.455661 7.315797 7.328422 27 C 6.056067 12.088439 9.482480 8.661565 8.666025 28 C 6.773441 12.289910 9.356280 9.166775 9.180670 29 C 6.336198 11.338230 8.163117 8.447973 8.480013 30 C 5.032469 10.073256 6.952295 7.064474 7.110414 31 C 8.196686 13.603678 10.606433 10.592629 10.599432 32 H 8.331262 6.027530 5.497123 5.662436 6.164565 33 H 5.006019 6.215431 5.632737 2.816959 3.509552 34 H 4.784672 2.554548 4.549688 2.471810 1.943590 35 H 8.122692 2.588795 4.548896 6.129194 5.814025 36 H 3.765797 6.116121 2.236419 3.384118 3.705325 37 H 2.409173 9.209349 7.695820 5.214234 5.181877 38 H 4.374925 10.948795 8.826350 7.148453 7.152453 39 H 6.730946 12.949797 10.499606 9.433710 9.426332 40 H 7.174677 11.686627 8.308635 9.085803 9.123008 41 H 5.005611 9.395465 6.031849 6.655029 6.720173 42 H 4.910764 6.301146 2.353707 3.315857 4.088831 43 H 3.856762 6.779926 3.898063 2.532080 3.482078 6 7 8 9 10 6 N 0.000000 7 N 2.258927 0.000000 8 N 2.192862 1.362753 0.000000 9 N 8.032566 6.954658 6.026946 0.000000 10 N 15.568649 14.389495 13.524255 7.617599 0.000000 11 C 1.363433 1.320610 2.097696 8.044793 15.554567 12 C 1.323235 2.212620 1.349639 6.804428 14.306295 13 C 3.608644 2.453530 1.450674 4.645905 12.088652 14 C 4.400437 3.421515 2.508103 3.795355 11.405855 15 C 4.599092 3.366638 3.006783 4.687171 12.131522 16 C 4.655951 3.949894 3.656381 5.609696 12.972166 17 C 5.396539 4.584567 4.650195 6.642743 13.761411 18 C 6.056610 4.787831 5.123725 6.912541 13.782753 19 C 6.009511 4.314901 4.687490 6.220444 13.027221 20 C 5.295153 3.562926 3.642974 5.107817 12.219958 21 C 5.816833 4.639800 3.788226 2.380729 9.951332 22 C 6.765125 5.855880 4.844083 1.348908 8.920007 23 C 8.459088 7.969533 6.788101 2.305114 7.770363 24 C 8.880294 8.029206 6.985940 1.331310 6.857405 25 C 10.301946 9.343394 8.352712 2.442932 5.383907 26 C 11.261805 10.479650 9.406920 3.715393 4.825798 27 C 12.585213 11.710795 10.681570 4.864728 3.501081 28 C 13.026340 11.927763 11.013995 5.077220 2.586076 29 C 12.213193 10.948668 10.134852 4.240459 3.507241 30 C 10.847641 9.625547 8.785244 2.855718 4.829011 31 C 14.429709 13.282159 12.397495 6.476864 1.156049 32 H 2.156358 2.101352 3.139018 8.999779 16.481728 33 H 2.150179 3.239740 2.136783 6.595708 13.989295 34 H 4.505389 4.323219 3.801530 5.807338 13.179542 35 H 6.877709 5.669454 6.121272 7.854793 14.489796 36 H 6.325752 4.801461 4.203209 2.550212 9.751539 37 H 9.170347 8.862533 7.629935 3.338050 7.692410 38 H 11.081376 10.513153 9.355796 4.065839 5.620776 39 H 13.357042 12.594107 11.516560 5.821235 3.484516 40 H 12.732917 11.316974 10.607617 4.881984 3.493408 41 H 10.294813 8.917989 8.184860 2.511743 5.642747 42 H 4.210671 2.522950 2.058086 4.747830 11.961030 43 H 3.972564 3.248687 2.077869 4.500075 11.758571 11 12 13 14 15 11 C 0.000000 12 C 2.102585 0.000000 13 C 3.492223 2.531109 0.000000 14 C 4.373477 3.318901 1.562724 0.000000 15 C 4.277015 3.872740 2.588722 1.564860 0.000000 16 C 4.499513 4.131818 3.641146 2.571032 1.401056 17 C 5.028089 5.146519 4.779982 3.834981 2.393277 18 C 5.392754 5.870356 5.157583 4.372896 2.808055 19 C 5.199998 5.694835 4.491329 3.891350 2.457928 20 C 4.624575 4.742859 3.203521 2.602073 1.396699 21 C 5.725135 4.680867 2.491705 1.487889 2.452125 22 C 6.863321 5.531738 3.542590 2.576504 3.645126 23 C 8.831164 7.161370 5.591853 4.739892 5.877191 24 C 9.044452 7.602227 5.644544 4.806085 5.800707 25 C 10.411211 9.026007 6.968573 6.182749 7.086555 26 C 11.487585 9.958508 8.059673 7.305253 8.294477 27 C 12.760736 11.285596 9.303387 8.572709 9.499617 28 C 13.058929 11.757784 9.592418 8.872269 9.661634 29 C 12.129214 10.986411 8.701799 7.979614 8.652193 30 C 10.786146 9.620949 7.361457 6.604024 7.314907 31 C 14.434142 13.164788 10.966809 10.269329 11.019848 32 H 1.079663 3.144483 4.479186 5.328056 5.028484 33 H 3.159488 1.078115 2.862969 3.440260 4.273502 34 H 4.664126 3.937949 3.893779 2.808998 2.185967 35 H 6.165756 6.817504 6.226639 5.457629 3.893000 36 H 6.009899 5.290543 2.898645 2.199599 2.689294 37 H 9.651242 7.872962 6.502306 5.686252 6.840142 38 H 11.433780 9.767209 8.079978 7.339536 8.426128 39 H 13.604811 12.045381 10.164436 9.449765 10.426414 40 H 12.542146 11.547336 9.174561 8.481706 9.027067 41 H 10.120643 9.120021 6.766196 6.013904 6.588430 42 H 3.765982 3.335573 1.085736 2.191986 2.864086 43 H 4.119419 2.756997 1.090299 2.162095 3.511840 16 17 18 19 20 16 C 0.000000 17 C 1.384920 0.000000 18 C 2.438109 1.390794 0.000000 19 C 2.830168 2.406172 1.395512 0.000000 20 C 2.385853 2.695054 2.353952 1.369353 0.000000 21 C 3.561938 4.686789 5.008351 4.320383 3.040069 22 C 4.515580 5.679721 6.122369 5.543396 4.335649 23 C 6.465547 7.655589 8.276941 7.858173 6.708143 24 C 6.580277 7.659693 8.052034 7.461849 6.358230 25 C 7.894355 8.885885 9.163598 8.511290 7.486763 26 C 9.021214 10.056325 10.427685 9.839420 8.796843 27 C 10.254067 11.227234 11.511987 10.879121 9.893902 28 C 10.494282 11.361352 11.479734 10.757163 9.861967 29 C 9.548839 10.344877 10.349018 9.560761 8.717510 30 C 8.216380 9.067141 9.135409 8.367195 7.457058 31 C 11.858010 12.678510 12.738476 11.995063 11.151972 32 H 5.155192 5.436946 5.656775 5.526867 5.183856 33 H 4.464538 5.619301 6.491029 6.369271 5.331933 34 H 1.081291 2.126446 3.398150 3.909797 3.392359 35 H 3.398945 2.132815 1.087862 2.180283 3.362777 36 H 3.955712 4.859004 4.873255 3.945830 2.738150 37 H 7.325721 8.523161 9.221934 8.873149 7.735679 38 H 9.065153 10.172895 10.677885 10.174304 9.082081 39 H 11.134441 12.136162 12.481174 11.887615 10.885634 40 H 9.962851 10.657665 10.524293 9.674848 8.929695 41 H 7.552836 8.327623 8.281313 7.445048 6.585826 42 H 4.112936 5.065367 5.149868 4.232260 2.980374 43 H 4.494452 5.727622 6.191482 5.535481 4.213191 21 22 23 24 25 21 C 0.000000 22 C 1.374938 0.000000 23 C 3.786832 2.427243 0.000000 24 C 3.526329 2.230978 1.417727 0.000000 25 C 4.814590 3.620233 2.564951 1.473633 0.000000 26 C 6.022435 4.735592 3.021677 2.508423 1.402922 27 C 7.229573 5.999752 4.407468 3.780086 2.424134 28 C 7.439531 6.356180 5.225819 4.271337 2.797835 29 C 6.505901 5.581014 4.982816 3.763652 2.423647 30 C 5.137033 4.196704 3.810896 2.485589 1.403805 31 C 8.822346 7.771628 6.629538 5.701357 4.227872 32 H 6.655852 7.846991 9.872949 10.042282 11.391006 33 H 4.696422 5.300357 6.613965 7.228577 8.669126 34 H 3.888511 4.615684 6.267320 6.611957 7.986180 35 H 6.050606 7.128179 9.235436 8.980736 10.035544 36 H 1.083614 2.079459 4.451045 3.858269 4.928783 37 H 4.832722 3.489158 1.079731 2.246401 2.944086 38 H 6.193906 4.841280 2.712648 2.746244 2.168019 39 H 8.155610 6.880485 5.054610 4.652373 3.404930 40 H 6.995129 6.226702 5.927375 4.630031 3.405270 41 H 4.528735 3.825759 4.094606 2.682649 2.152727 42 H 2.698197 3.867510 6.061896 5.869538 7.068779 43 H 2.748609 3.432777 5.144357 5.320680 6.637127 26 27 28 29 30 26 C 0.000000 27 C 1.387379 0.000000 28 C 2.412549 1.401914 0.000000 29 C 2.793695 2.430535 1.403598 0.000000 30 C 2.420262 2.793856 2.412715 1.385815 0.000000 31 C 3.719577 2.451986 1.430037 2.453731 3.719598 32 H 12.499382 13.757197 14.008094 13.034790 11.704366 33 H 9.485702 10.838846 11.426205 10.765713 9.403767 34 H 8.997664 10.282853 10.660943 9.828928 8.479522 35 H 11.300717 12.342553 12.255990 11.103821 9.941024 36 H 6.247819 7.330563 7.336799 6.255818 4.950790 37 H 2.881240 4.212058 5.262435 5.304453 4.320355 38 H 1.082223 2.127401 3.384511 3.875754 3.409792 39 H 2.146004 1.082283 2.158180 3.411459 3.876131 40 H 3.876184 3.410908 2.159107 1.082498 2.145491 41 H 3.399450 3.875537 3.394469 2.141305 1.081696 42 H 8.244112 9.402766 9.544025 8.554284 7.267009 43 H 7.611053 8.868486 9.260828 8.484990 7.163581 31 32 33 34 35 31 C 0.000000 32 H 15.370376 0.000000 33 H 12.842228 4.172431 0.000000 34 H 12.049680 5.388670 4.053275 0.000000 35 H 13.474223 6.283875 7.464393 4.255923 0.000000 36 H 8.658598 6.848537 5.472241 4.517984 5.864812 37 H 6.592680 10.708106 7.219435 7.019092 10.165821 38 H 4.577463 12.474675 9.191004 8.915271 11.580134 39 H 2.675541 14.620292 11.531767 11.095106 13.316073 40 H 2.676520 13.398881 11.412039 10.341713 11.219709 41 H 4.592312 10.992713 9.014750 7.930916 9.067948 42 H 10.869805 4.611158 3.832451 4.594363 6.182384 43 H 10.636211 5.147431 2.748453 4.568275 7.269422 36 37 38 39 40 36 H 0.000000 37 H 5.528106 0.000000 38 H 6.590697 2.212815 0.000000 39 H 8.323108 4.648676 2.446623 0.000000 40 H 6.590397 6.327523 4.958209 4.305474 0.000000 41 H 4.164879 4.812558 4.305743 4.957815 2.470190 42 H 2.680928 7.034286 8.392911 10.316078 8.915021 43 H 3.299655 5.973460 7.545748 9.667592 9.039968 41 42 43 41 H 0.000000 42 H 6.569390 0.000000 43 H 6.697259 1.776311 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): 0.3066615 0.0580256 0.0547602 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 2788.5701433767 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.40D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-20410.chk" B after Tr= 0.014584 -0.004931 0.002726 Rot= 1.000000 0.000032 -0.000006 -0.000421 Ang= 0.05 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= 38106288. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2138. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3309 3289. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1957. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 947 579. Error on total polarization charges = 0.02548 SCF Done: E(RB3LYP) = -1755.13404502 A.U. after 15 cycles NFock= 15 Conv=0.29D-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 -0.000574119 -0.000153598 -0.000139937 2 9 0.000117800 0.000017676 0.000176282 3 9 -0.000040536 0.000327070 0.000029464 4 8 0.000070759 -0.000372262 0.000431009 5 1 0.000130776 0.000046448 -0.000045437 6 7 -0.000077874 -0.000681244 -0.000037347 7 7 -0.000278602 0.000732534 0.000171158 8 7 0.000195751 0.000056139 -0.000390178 9 7 -0.000192812 -0.000170673 -0.000202885 10 7 0.000010975 0.000275631 0.000008222 11 6 -0.000035434 -0.000397047 0.001126377 12 6 0.000128464 0.000067656 -0.000683346 13 6 0.000221192 0.000126307 -0.000158167 14 6 0.000079213 0.000525175 -0.000731200 15 6 -0.000066639 -0.000687991 -0.000137322 16 6 0.000115260 0.000291110 0.000134054 17 6 -0.000146768 -0.000332794 -0.000172329 18 6 0.000197880 0.000457086 0.000091723 19 6 0.000334979 -0.000346313 0.000236022 20 6 -0.000886186 0.000500057 -0.000321980 21 6 0.000015977 -0.000029336 0.000439532 22 6 0.000388484 0.000330461 0.000110877 23 6 0.000489264 0.000086986 0.000071775 24 6 -0.000181015 -0.000090258 -0.000169186 25 6 -0.000015244 -0.000071368 0.000077779 26 6 -0.000028542 -0.000069289 0.000079011 27 6 0.000010167 -0.000163364 0.000089600 28 6 0.000011404 0.000321804 -0.000044400 29 6 0.000036772 0.000064677 -0.000145490 30 6 -0.000030759 0.000222639 0.000117666 31 6 -0.000007140 -0.000604277 -0.000035301 32 1 -0.000055829 -0.000045588 0.000148290 33 1 0.000042969 0.000033647 -0.000057513 34 1 -0.000065589 0.000013858 -0.000064885 35 1 0.000060794 -0.000042543 0.000090113 36 1 -0.000026971 -0.000043688 -0.000054228 37 1 0.000019668 0.000060053 -0.000005722 38 1 -0.000017030 0.000069710 0.000043324 39 1 0.000011279 0.000005713 -0.000058923 40 1 0.000020752 -0.000034441 -0.000037358 41 1 -0.000010409 -0.000027570 0.000064402 42 1 0.000049829 -0.000200980 0.000082440 43 1 -0.000022910 -0.000067812 -0.000125987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126377 RMS 0.000267276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000885663 RMS 0.000187048 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= -5.00D-05 DEPred=-7.31D-05 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 6.8554D-01 1.9367D-01 Trust test= 6.84D-01 RLast= 6.46D-02 DXMaxT set to 4.08D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00759 0.01012 0.01019 0.01087 Eigenvalues --- 0.01236 0.01442 0.01510 0.01605 0.01642 Eigenvalues --- 0.01690 0.01755 0.01770 0.01810 0.01971 Eigenvalues --- 0.02048 0.02055 0.02103 0.02115 0.02121 Eigenvalues --- 0.02128 0.02150 0.02156 0.02157 0.02185 Eigenvalues --- 0.02189 0.02192 0.02217 0.02252 0.02288 Eigenvalues --- 0.02297 0.02399 0.02441 0.02479 0.02494 Eigenvalues --- 0.02935 0.03962 0.04757 0.05444 0.06832 Eigenvalues --- 0.06946 0.07650 0.09448 0.11862 0.12848 Eigenvalues --- 0.15728 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16021 0.16043 Eigenvalues --- 0.16133 0.17391 0.19304 0.21358 0.22004 Eigenvalues --- 0.22116 0.22962 0.23088 0.23574 0.23661 Eigenvalues --- 0.23745 0.23999 0.24460 0.24898 0.24987 Eigenvalues --- 0.24990 0.24998 0.25000 0.25015 0.25331 Eigenvalues --- 0.25816 0.26276 0.26964 0.28960 0.31900 Eigenvalues --- 0.33349 0.34591 0.34946 0.35150 0.35193 Eigenvalues --- 0.35348 0.35512 0.35536 0.35552 0.35697 Eigenvalues --- 0.35711 0.36022 0.36035 0.36130 0.36753 Eigenvalues --- 0.38753 0.40909 0.41005 0.41436 0.41860 Eigenvalues --- 0.42191 0.43217 0.43756 0.45112 0.45186 Eigenvalues --- 0.45470 0.46001 0.46434 0.46605 0.47724 Eigenvalues --- 0.48086 0.48663 0.49646 0.50808 0.52539 Eigenvalues --- 0.52784 0.53403 0.53765 0.54235 0.54945 Eigenvalues --- 0.59398 0.63617 1.30699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.43477933D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99859 0.05797 -0.05656 Iteration 1 RMS(Cart)= 0.01089511 RMS(Int)= 0.00004040 Iteration 2 RMS(Cart)= 0.00006152 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37488 0.00011 0.00020 0.00103 0.00123 3.37611 R2 3.17274 -0.00007 0.00033 -0.00006 0.00027 3.17301 R3 2.59002 -0.00019 -0.00019 -0.00041 -0.00060 2.58942 R4 2.64427 0.00014 -0.00002 0.00116 0.00114 2.64541 R5 1.82498 -0.00013 -0.00000 -0.00008 -0.00009 1.82489 R6 2.67913 0.00027 0.00010 0.00067 0.00077 2.67989 R7 2.57652 0.00012 -0.00003 0.00009 0.00006 2.57658 R8 2.50055 -0.00074 -0.00001 -0.00072 -0.00074 2.49982 R9 2.57523 -0.00052 0.00010 -0.00032 -0.00022 2.57501 R10 2.49559 -0.00006 -0.00001 -0.00008 -0.00008 2.49551 R11 2.55045 0.00033 0.00006 0.00045 0.00050 2.55095 R12 2.74138 -0.00022 -0.00009 -0.00063 -0.00072 2.74066 R13 2.54907 -0.00015 -0.00002 -0.00011 -0.00013 2.54894 R14 2.51581 0.00001 0.00001 -0.00057 -0.00057 2.51525 R15 2.18462 0.00010 -0.00003 -0.00001 -0.00004 2.18458 R16 2.04027 -0.00016 0.00005 -0.00018 -0.00013 2.04014 R17 2.03734 -0.00006 0.00003 -0.00001 0.00002 2.03736 R18 2.95312 0.00012 -0.00008 0.00015 0.00007 2.95319 R19 2.05174 -0.00017 0.00005 -0.00021 -0.00017 2.05158 R20 2.06037 -0.00005 0.00006 -0.00010 -0.00004 2.06032 R21 2.95716 0.00026 -0.00034 -0.00054 -0.00088 2.95628 R22 2.81170 0.00021 0.00002 0.00123 0.00125 2.81295 R23 2.64761 -0.00021 0.00009 -0.00038 -0.00029 2.64732 R24 2.63938 0.00063 -0.00022 0.00095 0.00073 2.64011 R25 2.61712 -0.00008 0.00008 -0.00001 0.00007 2.61719 R26 2.04334 -0.00001 0.00003 0.00016 0.00019 2.04354 R27 2.62822 0.00023 -0.00002 0.00031 0.00029 2.62851 R28 2.63714 -0.00031 -0.00020 -0.00048 -0.00067 2.63646 R29 2.05576 -0.00012 0.00002 -0.00021 -0.00019 2.05557 R30 2.58770 -0.00063 -0.00012 -0.00120 -0.00131 2.58639 R31 2.59826 -0.00017 0.00002 -0.00066 -0.00065 2.59761 R32 2.04773 -0.00005 0.00004 -0.00024 -0.00021 2.04753 R33 2.67912 -0.00011 -0.00010 0.00017 0.00007 2.67919 R34 2.04040 -0.00006 0.00002 -0.00009 -0.00007 2.04033 R35 2.78476 0.00015 -0.00002 0.00020 0.00018 2.78494 R36 2.65114 0.00007 -0.00003 0.00002 -0.00001 2.65113 R37 2.65281 0.00015 -0.00001 0.00038 0.00037 2.65317 R38 2.62177 -0.00011 0.00000 -0.00027 -0.00027 2.62150 R39 2.04510 -0.00008 0.00007 -0.00003 0.00004 2.04515 R40 2.64923 0.00006 -0.00001 0.00015 0.00014 2.64937 R41 2.04522 -0.00005 0.00005 -0.00003 0.00002 2.04524 R42 2.65242 0.00008 -0.00003 0.00010 0.00008 2.65249 R43 2.70238 -0.00013 0.00004 -0.00021 -0.00018 2.70220 R44 2.61881 -0.00016 0.00002 -0.00034 -0.00031 2.61850 R45 2.04563 -0.00004 0.00005 0.00000 0.00005 2.04568 R46 2.04411 -0.00007 0.00004 -0.00011 -0.00008 2.04403 A1 1.55132 -0.00006 -0.00007 -0.00057 -0.00064 1.55068 A2 1.92545 -0.00003 -0.00005 -0.00034 -0.00039 1.92506 A3 1.79748 -0.00064 0.00029 -0.00084 -0.00055 1.79693 A4 1.79471 -0.00082 0.00031 -0.00123 -0.00092 1.79379 A5 1.90802 0.00038 -0.00019 0.00057 0.00038 1.90840 A6 2.11832 -0.00027 -0.00001 -0.00058 -0.00058 2.11774 A7 2.25683 -0.00011 0.00019 0.00001 0.00020 2.25703 A8 1.96677 0.00001 0.00001 -0.00030 -0.00029 1.96648 A9 2.00036 0.00089 -0.00035 0.00134 0.00099 2.00136 A10 2.15560 -0.00042 0.00018 -0.00053 -0.00035 2.15525 A11 2.12718 -0.00047 0.00018 -0.00081 -0.00063 2.12655 A12 1.92420 0.00019 -0.00006 0.00016 0.00010 1.92430 A13 2.21345 -0.00013 0.00001 -0.00020 -0.00019 2.21326 A14 2.14553 -0.00006 0.00005 0.00004 0.00009 2.14562 A15 1.96563 -0.00011 0.00008 -0.00025 -0.00017 1.96546 A16 1.87796 0.00011 -0.00023 0.00152 0.00129 1.87925 A17 1.90055 -0.00009 0.00032 -0.00144 -0.00111 1.89944 A18 1.92717 0.00010 -0.00028 0.00100 0.00072 1.92789 A19 1.88211 0.00001 0.00007 -0.00098 -0.00091 1.88120 A20 1.90997 -0.00003 0.00004 0.00012 0.00016 1.91013 A21 1.82885 -0.00038 0.00026 -0.00191 -0.00165 1.82719 A22 1.96053 0.00018 0.00020 -0.00050 -0.00030 1.96023 A23 1.94933 -0.00008 -0.00006 -0.00219 -0.00225 1.94708 A24 1.95002 0.00040 -0.00029 0.00255 0.00226 1.95228 A25 1.91122 0.00013 0.00004 0.00092 0.00096 1.91218 A26 1.86500 -0.00022 -0.00015 0.00115 0.00099 1.86599 A27 2.09598 -0.00002 0.00051 -0.00055 -0.00004 2.09594 A28 2.14416 0.00030 -0.00064 0.00128 0.00064 2.14479 A29 2.04255 -0.00027 0.00012 -0.00067 -0.00055 2.04199 A30 2.06678 0.00009 0.00001 0.00011 0.00012 2.06690 A31 2.14522 0.00005 0.00013 0.00013 0.00026 2.14548 A32 2.07030 -0.00014 -0.00016 -0.00028 -0.00044 2.06986 A33 2.05473 -0.00011 0.00008 -0.00042 -0.00035 2.05438 A34 2.08316 0.00014 -0.00008 0.00018 0.00009 2.08325 A35 2.14489 -0.00003 0.00000 0.00028 0.00028 2.14517 A36 2.08462 -0.00001 -0.00033 -0.00032 -0.00065 2.08396 A37 2.06343 0.00001 0.00023 0.00047 0.00070 2.06413 A38 2.13466 -0.00000 0.00010 -0.00016 -0.00006 2.13459 A39 2.03717 0.00006 0.00058 0.00015 0.00073 2.03790 A40 2.02847 0.00029 -0.00013 0.00070 0.00056 2.02903 A41 2.06573 -0.00046 0.00055 -0.00141 -0.00086 2.06487 A42 2.18854 0.00017 -0.00040 0.00065 0.00025 2.18879 A43 2.23872 -0.00023 -0.00015 -0.00122 -0.00137 2.23735 A44 2.03726 0.00008 0.00002 0.00047 0.00049 2.03775 A45 2.00719 0.00016 0.00013 0.00075 0.00088 2.00807 A46 1.95962 0.00000 0.00000 0.00033 0.00032 1.95994 A47 2.19549 -0.00017 -0.00009 -0.00065 -0.00074 2.19475 A48 2.12683 0.00017 0.00013 0.00040 0.00052 2.12736 A49 1.95857 0.00007 -0.00005 0.00029 0.00024 1.95880 A50 2.09651 -0.00000 0.00008 0.00022 0.00030 2.09681 A51 2.22810 -0.00006 -0.00004 -0.00051 -0.00055 2.22755 A52 1.98847 -0.00002 0.00010 0.00025 0.00035 1.98882 A53 2.11276 0.00012 -0.00010 0.00023 0.00013 2.11289 A54 2.18189 -0.00010 0.00002 -0.00047 -0.00046 2.18143 A55 2.11830 -0.00006 0.00011 -0.00008 0.00002 2.11833 A56 2.08526 0.00005 -0.00002 0.00009 0.00007 2.08533 A57 2.07962 0.00000 -0.00008 -0.00001 -0.00009 2.07952 A58 2.10541 0.00002 0.00004 0.00003 0.00007 2.10549 A59 2.11068 0.00003 -0.00005 0.00016 0.00011 2.11080 A60 2.06706 -0.00004 0.00000 -0.00019 -0.00018 2.06687 A61 2.09001 -0.00005 0.00007 -0.00005 0.00002 2.09003 A62 2.09734 -0.00001 0.00002 -0.00012 -0.00010 2.09723 A63 2.09583 0.00006 -0.00009 0.00018 0.00009 2.09592 A64 2.09567 0.00008 -0.00013 0.00010 -0.00003 2.09563 A65 2.09355 -0.00015 0.00005 -0.00032 -0.00027 2.09328 A66 2.09397 0.00007 0.00008 0.00022 0.00031 2.09427 A67 2.09010 -0.00003 0.00009 -0.00005 0.00003 2.09013 A68 2.09457 0.00005 -0.00010 0.00014 0.00005 2.09462 A69 2.09852 -0.00002 0.00001 -0.00009 -0.00008 2.09844 A70 2.10556 -0.00001 0.00002 -0.00001 0.00001 2.10557 A71 2.08492 0.00003 -0.00010 -0.00001 -0.00011 2.08481 A72 2.09270 -0.00002 0.00009 0.00002 0.00010 2.09281 A73 3.13599 0.00056 0.00025 0.02017 0.02042 3.15640 A74 3.14040 0.00008 0.00014 0.00209 0.00223 3.14262 D1 -0.00207 -0.00029 -0.00198 -0.00407 -0.00605 -0.00812 D2 3.08634 -0.00013 -0.00112 -0.00254 -0.00365 3.08268 D3 -0.00273 0.00027 0.00204 0.00383 0.00587 0.00314 D4 3.13617 0.00008 0.00050 0.00156 0.00205 3.13822 D5 -2.83411 -0.00012 0.00021 0.00611 0.00631 -2.82779 D6 -0.71374 0.00022 0.00014 0.00770 0.00784 -0.70590 D7 1.38150 0.00000 0.00003 0.00728 0.00731 1.38881 D8 0.00323 -0.00009 -0.00049 -0.00058 -0.00107 0.00217 D9 3.13556 0.00002 0.00005 0.00002 0.00007 3.13563 D10 -0.00259 0.00004 0.00016 0.00030 0.00046 -0.00213 D11 3.14121 0.00005 -0.00003 0.00047 0.00044 -3.14153 D12 0.00070 -0.00007 -0.00047 -0.00037 -0.00084 -0.00014 D13 -3.13428 -0.00006 -0.00021 -0.00024 -0.00045 -3.13473 D14 -0.00247 0.00010 0.00060 0.00059 0.00120 -0.00128 D15 -3.13497 -0.00001 0.00007 0.00001 0.00008 -3.13489 D16 0.00128 0.00002 0.00020 0.00004 0.00024 0.00152 D17 3.14077 0.00001 0.00038 -0.00012 0.00025 3.14102 D18 3.13558 0.00000 -0.00009 -0.00011 -0.00020 3.13537 D19 -0.00812 -0.00001 0.00009 -0.00028 -0.00019 -0.00831 D20 1.76505 0.00008 -0.00076 0.00033 -0.00043 1.76462 D21 -0.36281 -0.00006 -0.00031 -0.00181 -0.00212 -0.36494 D22 -2.43140 -0.00004 -0.00041 -0.00202 -0.00243 -2.43382 D23 -1.36849 0.00009 -0.00045 0.00050 0.00005 -1.36843 D24 2.78684 -0.00005 0.00001 -0.00165 -0.00164 2.78520 D25 0.71826 -0.00003 -0.00009 -0.00186 -0.00194 0.71631 D26 0.00660 0.00022 0.00134 0.00316 0.00450 0.01111 D27 -3.08420 0.00008 0.00053 0.00173 0.00226 -3.08194 D28 -0.00883 -0.00001 0.00022 -0.00023 -0.00002 -0.00884 D29 -3.13893 -0.00007 -0.00038 -0.00123 -0.00161 -3.14054 D30 1.14330 0.00003 0.00221 -0.00611 -0.00390 1.13939 D31 -0.98397 -0.00016 0.00196 -0.00571 -0.00375 -0.98772 D32 -3.04668 -0.00022 0.00230 -0.00929 -0.00700 -3.05367 D33 -3.04012 0.00017 0.00178 -0.00364 -0.00186 -3.04199 D34 1.11580 -0.00002 0.00153 -0.00324 -0.00171 1.11409 D35 -0.94691 -0.00007 0.00187 -0.00682 -0.00495 -0.95186 D36 -0.95411 0.00020 0.00170 -0.00351 -0.00181 -0.95591 D37 -3.08137 0.00001 0.00146 -0.00311 -0.00165 -3.08303 D38 1.13910 -0.00004 0.00180 -0.00669 -0.00490 1.13421 D39 -0.01247 -0.00014 -0.00017 -0.01299 -0.01317 -0.02564 D40 -3.11890 -0.00023 0.00043 -0.01521 -0.01478 -3.13368 D41 2.03707 -0.00024 0.00010 -0.01404 -0.01395 2.02313 D42 -1.06936 -0.00033 0.00071 -0.01626 -0.01556 -1.08492 D43 -2.15598 0.00001 -0.00011 -0.01073 -0.01084 -2.16682 D44 1.02077 -0.00008 0.00049 -0.01295 -0.01245 1.00832 D45 0.11777 -0.00024 -0.00025 -0.00302 -0.00328 0.11449 D46 -3.03036 -0.00020 0.00017 -0.00293 -0.00276 -3.03312 D47 -1.90000 0.00020 -0.00056 0.00004 -0.00052 -1.90052 D48 1.23506 0.00023 -0.00014 0.00013 -0.00001 1.23505 D49 2.26824 -0.00022 -0.00015 -0.00424 -0.00439 2.26385 D50 -0.87989 -0.00019 0.00028 -0.00415 -0.00387 -0.88376 D51 -3.12403 0.00000 0.00023 -0.00010 0.00014 -3.12390 D52 -0.02824 -0.00003 -0.00027 -0.00116 -0.00143 -0.02966 D53 -0.01560 0.00010 -0.00035 0.00203 0.00168 -0.01392 D54 3.08020 0.00007 -0.00085 0.00097 0.00012 3.08031 D55 0.04683 -0.00002 -0.00077 0.00081 0.00005 0.04688 D56 -3.12758 -0.00003 -0.00015 -0.00152 -0.00167 -3.12925 D57 -3.06061 -0.00011 -0.00018 -0.00134 -0.00152 -3.06213 D58 0.04817 -0.00012 0.00043 -0.00368 -0.00324 0.04492 D59 3.13645 -0.00001 0.00017 -0.00045 -0.00029 3.13616 D60 -0.03633 -0.00001 0.00009 0.00074 0.00083 -0.03550 D61 0.03866 0.00002 0.00064 0.00055 0.00119 0.03984 D62 -3.13413 0.00002 0.00056 0.00174 0.00230 -3.13182 D63 -3.11406 -0.00006 0.00003 -0.00096 -0.00093 -3.11500 D64 0.05996 0.00000 0.00009 -0.00029 -0.00020 0.05975 D65 0.05920 -0.00005 0.00011 -0.00216 -0.00206 0.05715 D66 -3.04996 0.00000 0.00017 -0.00149 -0.00132 -3.05129 D67 -0.02725 0.00003 -0.00004 0.00068 0.00063 -0.02661 D68 3.08054 -0.00003 -0.00010 -0.00001 -0.00011 3.08043 D69 3.08188 0.00006 0.00038 -0.00005 0.00033 3.08221 D70 -0.02625 0.00006 -0.00023 0.00229 0.00205 -0.02420 D71 0.06194 -0.00017 -0.00060 -0.00292 -0.00352 0.05843 D72 -3.13760 -0.00000 0.00034 -0.00126 -0.00092 -3.13852 D73 -3.07321 -0.00020 -0.00101 -0.00301 -0.00402 -3.07723 D74 0.01044 -0.00003 -0.00008 -0.00135 -0.00143 0.00901 D75 0.00721 -0.00022 -0.00178 -0.00298 -0.00476 0.00246 D76 3.13679 -0.00016 -0.00115 -0.00193 -0.00308 3.13370 D77 -3.13144 -0.00001 -0.00009 -0.00050 -0.00059 -3.13203 D78 -0.00186 0.00005 0.00054 0.00055 0.00108 -0.00078 D79 -3.02129 0.00001 0.00027 -0.00220 -0.00192 -3.02321 D80 0.11856 0.00000 0.00025 -0.00197 -0.00172 0.11685 D81 0.13313 -0.00006 -0.00040 -0.00331 -0.00371 0.12942 D82 -3.01021 -0.00006 -0.00042 -0.00308 -0.00350 -3.01371 D83 3.14077 0.00000 0.00007 0.00032 0.00039 3.14117 D84 0.00738 -0.00000 0.00011 0.00024 0.00035 0.00773 D85 0.00091 0.00000 0.00010 0.00009 0.00019 0.00110 D86 -3.13248 0.00000 0.00013 0.00001 0.00014 -3.13233 D87 3.14093 0.00000 -0.00006 -0.00022 -0.00027 3.14065 D88 0.00228 0.00000 -0.00008 -0.00032 -0.00039 0.00189 D89 -0.00237 -0.00000 -0.00008 0.00001 -0.00007 -0.00244 D90 -3.14101 -0.00000 -0.00010 -0.00009 -0.00019 -3.14120 D91 0.00064 -0.00000 -0.00004 -0.00004 -0.00008 0.00055 D92 -3.13884 -0.00001 -0.00001 -0.00015 -0.00016 -3.13900 D93 3.13423 0.00000 -0.00007 0.00004 -0.00004 3.13419 D94 -0.00525 -0.00000 -0.00005 -0.00007 -0.00012 -0.00536 D95 -0.00077 -0.00000 -0.00003 -0.00011 -0.00014 -0.00092 D96 3.14124 -0.00001 -0.00002 -0.00032 -0.00034 3.14090 D97 3.13870 -0.00000 -0.00006 -0.00000 -0.00006 3.13864 D98 -0.00247 -0.00001 -0.00005 -0.00021 -0.00026 -0.00273 D99 -0.00066 0.00001 0.00004 0.00021 0.00026 -0.00040 D100 3.14054 0.00000 0.00004 0.00010 0.00014 3.14067 D101 3.14051 0.00001 0.00003 0.00042 0.00045 3.14096 D102 -0.00148 0.00001 0.00003 0.00030 0.00033 -0.00115 D103 0.00224 -0.00000 0.00001 -0.00016 -0.00015 0.00209 D104 3.14087 -0.00000 0.00003 -0.00006 -0.00003 3.14084 D105 -3.13895 0.00000 0.00002 -0.00004 -0.00003 -3.13898 D106 -0.00032 0.00000 0.00003 0.00006 0.00009 -0.00023 Item Value Threshold Converged? Maximum Force 0.000886 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.055569 0.001800 NO RMS Displacement 0.010898 0.001200 NO Predicted change in Energy=-2.720924D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.114438 5.352411 7.709447 2 9 0 -0.399852 7.472163 1.398117 3 9 0 2.909403 10.180683 4.795940 4 8 0 2.645579 5.929764 5.016794 5 1 0 1.709973 5.732052 4.882213 6 7 0 5.318961 6.018239 1.712125 7 7 0 4.971425 8.093058 2.536934 8 7 0 4.766580 7.155178 3.503993 9 7 0 1.849155 7.739347 8.744754 10 7 0 -0.003437 9.122711 15.999172 11 6 0 5.298128 7.362719 1.486333 12 6 0 4.978881 5.926319 2.987200 13 6 0 4.372993 7.531330 4.848222 14 6 0 2.844535 7.331103 5.105014 15 6 0 1.972376 8.120898 4.074046 16 6 0 1.142756 7.430299 3.181116 17 6 0 0.401660 8.162849 2.268837 18 6 0 0.413934 9.553141 2.227995 19 6 0 1.253507 10.256377 3.092307 20 6 0 2.002614 9.513318 3.964045 21 6 0 2.494032 7.849386 6.455685 22 6 0 2.148269 7.133750 7.577212 23 6 0 1.712900 5.514346 9.331751 24 6 0 1.611793 6.872332 9.726352 25 6 0 1.265559 7.334819 11.082119 26 6 0 1.151850 6.436246 12.153479 27 6 0 0.825595 6.888383 13.423737 28 6 0 0.606451 8.256084 13.640384 29 6 0 0.718124 9.163621 12.575440 30 6 0 1.045998 8.702603 11.310535 31 6 0 0.269113 8.726391 14.947960 32 1 0 5.534884 7.810334 0.532859 33 1 0 4.877447 5.021846 3.565126 34 1 0 1.088041 6.350910 3.144552 35 1 0 -0.261288 10.054198 1.537891 36 1 0 2.515214 8.924808 6.586070 37 1 0 1.558027 4.637251 9.942047 38 1 0 1.323257 5.377077 12.011940 39 1 0 0.742243 6.188720 14.245252 40 1 0 0.547877 10.219366 12.743607 41 1 0 1.132029 9.399685 10.487946 42 1 0 4.649238 8.571111 4.993736 43 1 0 4.914737 6.908775 5.560713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.116733 0.000000 3 F 5.694971 5.461909 0.000000 4 O 2.804608 4.974783 4.264820 0.000000 5 H 2.881140 4.429252 4.608296 0.965692 0.000000 6 N 6.832288 5.909088 5.713302 4.251545 4.812084 7 N 6.513709 5.525670 3.703136 4.029777 4.659587 8 N 5.288636 5.588132 3.777818 2.879037 3.642475 9 N 2.615282 7.687815 4.762077 4.219783 4.355207 10 N 9.349872 14.699397 11.623956 11.739882 11.748154 11 C 7.273539 5.699714 4.959881 4.642578 5.202493 12 C 5.552838 5.817696 5.064967 3.092501 3.783460 13 C 4.246807 5.889548 3.027193 2.361650 3.214068 14 C 3.351319 4.928188 2.867026 1.418139 1.973281 15 C 4.571743 3.634408 2.375261 2.478517 2.535463 16 C 5.076176 2.358066 3.646000 2.807098 2.469719 17 C 6.358648 1.370264 4.092270 4.192029 3.801340 18 C 7.112255 2.383572 3.635315 5.087879 4.829629 19 C 6.790291 3.654548 2.376991 4.935696 4.886884 20 C 5.599436 4.064745 1.399889 3.789927 3.902133 21 C 2.819733 5.839166 2.891752 2.403814 2.752029 22 C 1.786561 6.692433 4.195068 2.872741 3.069182 23 C 1.679085 8.440339 6.616638 4.434108 4.454862 24 C 2.575018 8.588714 6.077658 4.912950 4.977505 25 C 4.003181 9.827124 7.093463 6.377053 6.419128 26 C 4.674473 10.915984 8.440567 7.308900 7.326574 27 C 6.055860 12.101986 9.466804 8.654940 8.664690 28 C 6.773578 12.308545 9.339800 9.161666 9.181179 29 C 6.336632 11.359729 8.145964 8.444291 8.482050 30 C 5.033208 10.092596 6.935195 7.061053 7.112549 31 C 8.196648 13.624201 10.590071 10.587576 10.600066 32 H 8.321313 6.007006 5.539455 5.655997 6.153542 33 H 4.991882 6.208854 5.657004 2.812986 3.503142 34 H 4.784219 2.553639 4.551000 2.471554 1.946600 35 H 8.114122 2.589526 4.547985 6.128915 5.809588 36 H 3.766247 6.125573 2.221975 3.383772 3.707456 37 H 2.409471 9.212424 7.683636 5.206868 5.179150 38 H 4.374702 10.954986 8.812556 7.140452 7.149025 39 H 6.730460 12.961500 10.484362 9.426250 9.423988 40 H 7.175244 11.711766 8.291182 9.083208 9.126224 41 H 5.006557 9.417377 6.013979 6.653172 6.723823 42 H 4.915315 6.295194 2.378417 3.315403 4.088028 43 H 3.857590 6.774177 3.913006 2.530492 3.480740 6 7 8 9 10 6 N 0.000000 7 N 2.259638 0.000000 8 N 2.192840 1.362638 0.000000 9 N 8.028676 6.957780 6.026458 0.000000 10 N 15.559093 14.388929 13.518644 7.613959 0.000000 11 C 1.363467 1.320565 2.096799 8.044995 15.550777 12 C 1.322846 2.213042 1.349905 6.799388 14.295168 13 C 3.608241 2.452694 1.450294 4.647149 12.084259 14 C 4.399783 3.420419 2.507683 3.795412 11.401907 15 C 4.604289 3.370131 3.010839 4.687886 12.129142 16 C 4.646777 3.938645 3.648567 5.616813 12.980007 17 C 5.393433 4.578154 4.646884 6.649218 13.769805 18 C 6.068027 4.795624 5.130685 6.915046 13.784223 19 C 6.032796 4.337200 4.704105 6.216139 13.017383 20 C 5.318353 3.587147 3.662237 5.101539 12.207419 21 C 5.816759 4.642570 3.789312 2.380717 9.946701 22 C 6.759948 5.856183 4.842223 1.348841 8.917131 23 C 8.444897 7.964752 6.780860 2.305160 7.773069 24 C 8.871324 8.029011 6.982151 1.331011 6.857219 25 C 10.293699 9.344975 8.349696 2.442847 5.383708 26 C 11.249951 10.479127 9.401954 3.715335 4.831267 27 C 12.574154 11.711602 10.677259 4.864637 3.508900 28 C 13.019180 11.931730 11.012043 5.077255 2.585901 29 C 12.209535 10.954829 10.134840 4.240512 3.499181 30 C 10.844053 9.631022 8.785177 2.855897 4.822979 31 C 14.422981 13.287077 12.395979 6.476925 1.156027 32 H 2.156130 2.100889 3.138018 9.001381 16.480357 33 H 2.149732 3.240116 2.137086 6.586647 13.973032 34 H 4.479196 4.299412 3.782551 5.819735 13.195282 35 H 6.889013 5.676746 6.127751 7.858205 14.493544 36 H 6.329651 4.808356 4.207070 2.551248 9.746243 37 H 9.153325 8.856047 7.621241 3.337853 7.697160 38 H 11.066296 10.510062 9.348972 4.065881 5.629202 39 H 13.343713 12.593538 11.511037 5.821098 3.498653 40 H 12.732097 11.325419 10.609296 4.882073 3.479268 41 H 10.294640 8.925627 8.186780 2.511914 5.633792 42 H 4.211253 2.523532 2.058633 4.754201 11.961240 43 H 3.970904 3.247918 2.076719 4.497306 11.749527 11 12 13 14 15 11 C 0.000000 12 C 2.101849 0.000000 13 C 3.490931 2.531119 0.000000 14 C 4.372181 3.318733 1.562759 0.000000 15 C 4.281557 3.877691 2.590348 1.564395 0.000000 16 C 4.488204 4.124974 3.636466 2.570463 1.400900 17 C 5.022740 5.144809 4.777397 3.834493 2.393258 18 C 5.404014 5.879539 5.160180 4.372930 2.808553 19 C 5.226028 5.713043 4.498923 3.890962 2.457815 20 C 4.650220 4.762243 3.213836 2.602442 1.397086 21 C 5.726627 4.680069 2.493109 1.488550 2.453171 22 C 6.860965 5.526161 3.543283 2.575946 3.643840 23 C 8.821617 7.147704 5.589844 4.737775 5.874087 24 C 9.040323 7.592653 5.643992 4.804881 5.799783 25 C 10.408722 9.016670 6.968230 6.182149 7.087355 26 C 11.482072 9.946198 8.058644 7.303890 8.293886 27 C 12.756573 11.273715 9.302519 8.571655 9.500048 28 C 13.058748 11.748884 9.592404 8.872269 9.664308 29 C 12.132105 10.980370 8.702433 7.980414 8.656449 30 C 10.788458 9.615259 7.362218 6.604864 7.318696 31 C 14.434888 13.156067 10.966983 10.269528 11.023145 32 H 1.079595 3.143636 4.477744 5.326560 5.032685 33 H 3.158803 1.078127 2.863271 3.440444 4.278149 34 H 4.636624 3.917100 3.884172 2.808819 2.186062 35 H 6.176878 6.826365 6.228942 5.457632 3.893454 36 H 6.015983 5.292680 2.900559 2.200426 2.692807 37 H 9.639275 7.857088 6.499752 5.684086 6.836732 38 H 11.425006 9.752496 8.078400 7.337447 8.423779 39 H 13.598690 12.031695 10.163126 9.448208 10.425928 40 H 12.547969 11.543462 9.175737 8.483207 9.032942 41 H 10.125939 9.117222 6.767650 6.015618 6.593905 42 H 3.766052 3.336132 1.085647 2.192476 2.866027 43 H 4.117478 2.755413 1.090277 2.161425 3.512394 16 17 18 19 20 16 C 0.000000 17 C 1.384956 0.000000 18 C 2.438459 1.390947 0.000000 19 C 2.829641 2.405536 1.395155 0.000000 20 C 2.385646 2.694541 2.353585 1.368658 0.000000 21 C 3.567126 4.691052 5.010285 4.317964 3.036187 22 C 4.519365 5.682299 6.121723 5.537668 4.328803 23 C 6.467322 7.656283 8.274209 7.850385 6.699849 24 C 6.585699 7.664488 8.052761 7.455915 6.350726 25 C 7.902535 8.894149 9.167428 8.507217 7.480380 26 C 9.027266 10.062310 10.429515 9.834051 8.789709 27 C 10.261850 11.235469 11.515861 10.874968 9.887438 28 C 10.505515 11.373773 11.487474 10.755546 9.857050 29 C 9.562325 10.359911 10.359241 9.560887 8.713686 30 C 8.228947 9.080682 9.144148 8.366393 7.452736 31 C 11.870204 12.692332 12.747627 11.994432 11.147675 32 H 5.142808 5.430273 5.668773 5.555546 5.210578 33 H 4.460496 5.619513 6.499501 6.384106 5.347628 34 H 1.081393 2.126292 3.398351 3.909320 3.392468 35 H 3.399467 2.133304 1.087762 2.179837 3.362146 36 H 3.963700 4.866846 4.878832 3.946056 2.735712 37 H 7.326920 8.523214 9.218543 8.864888 7.727237 38 H 9.068173 10.175358 10.676702 10.167216 9.074063 39 H 11.140783 12.142804 12.483653 11.882567 10.878635 40 H 9.978678 10.675741 10.537547 9.677131 8.927231 41 H 7.567587 8.343677 8.292527 7.446083 6.582713 42 H 4.108827 5.062970 5.152816 4.241054 2.992095 43 H 4.490246 5.725121 6.193296 5.541125 4.220598 21 22 23 24 25 21 C 0.000000 22 C 1.374594 0.000000 23 C 3.786071 2.427020 0.000000 24 C 3.525654 2.230459 1.417765 0.000000 25 C 4.814335 3.619942 2.564766 1.473729 0.000000 26 C 6.021899 4.735143 3.021063 2.508519 1.402916 27 C 7.229174 5.999294 4.406772 3.780083 2.424056 28 C 7.439642 6.356012 5.225483 4.271432 2.797834 29 C 6.506340 5.581037 4.982801 3.763769 2.423677 30 C 5.137543 4.196903 3.811210 2.485890 1.403999 31 C 8.822592 7.771465 6.628993 5.701361 4.227778 32 H 6.657941 7.845370 9.864057 10.039462 11.390353 33 H 4.693717 5.292011 6.596278 7.214534 8.654523 34 H 3.896902 4.624435 6.274689 6.623163 8.000285 35 H 6.052907 7.128000 9.233197 8.982405 10.040846 36 H 1.083504 2.079639 4.451260 3.858781 4.929925 37 H 4.832042 3.489031 1.079695 2.246108 2.943157 38 H 6.193141 4.840801 2.711840 2.746444 2.168098 39 H 8.154994 6.879880 5.053657 4.652301 3.404822 40 H 6.995876 6.226870 5.927499 4.630160 3.405323 41 H 4.529637 3.826170 4.095126 2.682856 2.152800 42 H 2.702424 3.872363 6.065003 5.874484 7.074327 43 H 2.746914 3.430777 5.139740 5.316325 6.632039 26 27 28 29 30 26 C 0.000000 27 C 1.387237 0.000000 28 C 2.412501 1.401986 0.000000 29 C 2.793697 2.430610 1.403638 0.000000 30 C 2.420358 2.793849 2.412629 1.385650 0.000000 31 C 3.719290 2.451775 1.429944 2.453901 3.719541 32 H 12.495515 13.755076 14.010544 13.040564 11.709164 33 H 9.467862 10.820983 11.411070 10.753605 9.392514 34 H 9.009557 10.296572 10.678207 9.848342 8.497970 35 H 11.303860 12.348159 12.266072 11.116648 9.951903 36 H 6.248819 7.331816 7.338522 6.257724 4.952629 37 H 2.879547 4.210252 5.261097 5.303604 4.319955 38 H 1.082244 2.127178 3.384424 3.875776 3.409980 39 H 2.145825 1.082295 2.158309 3.411582 3.876137 40 H 3.876214 3.411033 2.159193 1.082525 2.145319 41 H 3.399466 3.875488 3.394396 2.141186 1.081655 42 H 8.249320 9.408333 9.550282 8.560780 7.273415 43 H 7.605732 8.862768 9.255142 8.479522 7.158590 31 32 33 34 35 31 C 0.000000 32 H 15.374090 0.000000 33 H 12.826898 4.171634 0.000000 34 H 12.067891 5.359596 4.037684 0.000000 35 H 13.486080 6.296079 7.472673 4.256336 0.000000 36 H 8.660574 6.855788 5.471687 4.528335 5.870997 37 H 6.591019 10.696572 7.199415 7.025913 10.162827 38 H 4.577045 12.467070 9.170993 8.923802 11.579808 39 H 2.675336 14.616045 11.512020 11.107269 13.320136 40 H 2.676912 13.408058 11.401925 10.363329 11.236107 41 H 4.592350 11.000678 9.006612 7.951252 9.081476 42 H 10.876405 4.611136 3.832791 4.585945 6.185117 43 H 10.630426 5.145552 2.746681 4.559896 7.271039 36 37 38 39 40 36 H 0.000000 37 H 5.528284 0.000000 38 H 6.591450 2.210637 0.000000 39 H 8.324222 4.646519 2.446227 0.000000 40 H 6.592537 6.326859 4.958257 4.305673 0.000000 41 H 4.166934 4.812511 4.305869 4.957780 2.470044 42 H 2.686017 7.036804 8.397570 10.321383 8.921794 43 H 3.297492 5.968535 7.540766 9.661750 9.034569 41 42 43 41 H 0.000000 42 H 6.575989 0.000000 43 H 6.692618 1.776320 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): 0.3068213 0.0580426 0.0547565 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 2788.5832648839 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.40D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-20410.chk" B after Tr= -0.000452 0.000409 0.000065 Rot= 1.000000 0.000008 -0.000002 -0.000063 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= 38084907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3360 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2880 1380. Error on total polarization charges = 0.02550 SCF Done: E(RB3LYP) = -1755.13405666 A.U. after 14 cycles NFock= 14 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 -0.000085078 0.000060162 0.000341514 2 9 -0.000026898 -0.000081316 0.000032613 3 9 0.000134181 0.000070753 -0.000129442 4 8 -0.000037640 -0.000292255 0.000222242 5 1 0.000033104 0.000008532 -0.000118098 6 7 0.000057313 -0.000388278 -0.000145114 7 7 -0.000115553 0.000348140 0.000098851 8 7 0.000080398 0.000082568 -0.000314458 9 7 -0.000000772 -0.000132577 -0.000247754 10 7 -0.000045831 -0.000495026 0.000348516 11 6 -0.000087007 -0.000150311 0.000553466 12 6 0.000014856 0.000103396 -0.000229789 13 6 -0.000003146 0.000039379 0.000043297 14 6 -0.000124428 0.000218668 -0.000221203 15 6 0.000005044 -0.000221355 0.000005087 16 6 0.000126569 0.000178393 -0.000003706 17 6 -0.000076865 -0.000109038 -0.000214417 18 6 0.000076965 0.000078753 0.000106660 19 6 0.000172654 0.000173551 0.000159089 20 6 -0.000372332 0.000105397 -0.000153853 21 6 0.000076674 -0.000115723 0.000121944 22 6 0.000064363 0.000137303 -0.000115536 23 6 0.000044521 0.000016453 -0.000174356 24 6 0.000008577 -0.000132268 0.000208597 25 6 -0.000031092 0.000009456 0.000078794 26 6 0.000024889 -0.000173880 -0.000047399 27 6 -0.000000592 -0.000021406 0.000052835 28 6 0.000003063 -0.000709423 0.000237468 29 6 -0.000045983 0.000241758 0.000046899 30 6 0.000026392 -0.000010801 0.000033918 31 6 0.000073974 0.001075015 -0.000633724 32 1 -0.000034606 -0.000039789 0.000079043 33 1 0.000026986 0.000068497 -0.000035022 34 1 -0.000021294 0.000071716 0.000012199 35 1 0.000013518 -0.000071717 0.000020495 36 1 -0.000002504 -0.000050759 -0.000015891 37 1 -0.000003452 0.000021597 -0.000025352 38 1 -0.000028664 0.000090693 0.000021238 39 1 0.000007610 0.000020897 -0.000056673 40 1 0.000018337 -0.000052097 -0.000020429 41 1 -0.000015018 0.000005060 0.000050743 42 1 0.000058030 -0.000006552 0.000044510 43 1 0.000010739 0.000028433 -0.000017803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075015 RMS 0.000189186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001269515 RMS 0.000128440 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= -1.16D-05 DEPred=-2.72D-05 R= 4.28D-01 Trust test= 4.28D-01 RLast= 4.68D-02 DXMaxT set to 4.08D-01 ITU= 0 1 1 0 -1 1 0 Eigenvalues --- 0.00249 0.00597 0.00895 0.01018 0.01084 Eigenvalues --- 0.01162 0.01432 0.01511 0.01609 0.01686 Eigenvalues --- 0.01719 0.01756 0.01775 0.01969 0.02034 Eigenvalues --- 0.02054 0.02074 0.02104 0.02115 0.02121 Eigenvalues --- 0.02124 0.02156 0.02157 0.02176 0.02188 Eigenvalues --- 0.02192 0.02213 0.02243 0.02285 0.02296 Eigenvalues --- 0.02390 0.02440 0.02473 0.02485 0.02620 Eigenvalues --- 0.03651 0.04683 0.05353 0.05557 0.06737 Eigenvalues --- 0.07394 0.07699 0.09446 0.11989 0.12854 Eigenvalues --- 0.15620 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16009 0.16025 0.16045 Eigenvalues --- 0.16110 0.17404 0.19889 0.20765 0.22030 Eigenvalues --- 0.22113 0.22772 0.22983 0.23585 0.23673 Eigenvalues --- 0.23753 0.24016 0.24307 0.24895 0.24988 Eigenvalues --- 0.24992 0.24998 0.25012 0.25229 0.25387 Eigenvalues --- 0.26001 0.26241 0.26997 0.28274 0.32092 Eigenvalues --- 0.33369 0.34569 0.34705 0.35148 0.35211 Eigenvalues --- 0.35308 0.35522 0.35542 0.35566 0.35695 Eigenvalues --- 0.35734 0.35955 0.36032 0.36126 0.36555 Eigenvalues --- 0.38596 0.40976 0.41030 0.41429 0.41660 Eigenvalues --- 0.42203 0.43008 0.43797 0.45067 0.45175 Eigenvalues --- 0.45453 0.46037 0.46447 0.46597 0.47716 Eigenvalues --- 0.48110 0.48651 0.49276 0.50788 0.52053 Eigenvalues --- 0.52759 0.53392 0.53965 0.54228 0.54987 Eigenvalues --- 0.59272 0.63164 1.30772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.68687125D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98607 0.28092 -0.11939 -0.14761 Iteration 1 RMS(Cart)= 0.00325813 RMS(Int)= 0.00002551 Iteration 2 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37611 0.00001 0.00127 -0.00089 0.00037 3.37648 R2 3.17301 -0.00017 0.00139 -0.00173 -0.00034 3.17268 R3 2.58942 0.00004 -0.00092 0.00092 0.00000 2.58942 R4 2.64541 0.00004 0.00025 0.00056 0.00080 2.64621 R5 1.82489 -0.00002 0.00002 -0.00006 -0.00004 1.82485 R6 2.67989 0.00028 0.00060 -0.00026 0.00034 2.68024 R7 2.57658 0.00008 -0.00012 0.00016 0.00004 2.57662 R8 2.49982 -0.00025 -0.00007 -0.00024 -0.00031 2.49951 R9 2.57501 -0.00026 0.00055 -0.00077 -0.00022 2.57480 R10 2.49551 -0.00002 -0.00004 0.00001 -0.00002 2.49548 R11 2.55095 0.00008 0.00026 -0.00009 0.00017 2.55112 R12 2.74066 -0.00003 -0.00049 0.00027 -0.00022 2.74044 R13 2.54894 -0.00004 -0.00012 0.00022 0.00010 2.54904 R14 2.51525 0.00022 -0.00024 -0.00001 -0.00025 2.51499 R15 2.18458 0.00016 -0.00014 0.00016 0.00002 2.18459 R16 2.04014 -0.00009 0.00025 -0.00036 -0.00011 2.04003 R17 2.03736 -0.00008 0.00019 -0.00025 -0.00005 2.03731 R18 2.95319 0.00002 -0.00039 0.00048 0.00009 2.95328 R19 2.05158 0.00002 0.00018 -0.00022 -0.00004 2.05154 R20 2.06032 -0.00002 0.00020 -0.00023 -0.00003 2.06029 R21 2.95628 0.00018 -0.00202 0.00160 -0.00043 2.95585 R22 2.81295 0.00010 0.00048 0.00011 0.00060 2.81355 R23 2.64732 -0.00012 0.00021 -0.00031 -0.00010 2.64721 R24 2.64011 0.00025 -0.00086 0.00112 0.00026 2.64037 R25 2.61719 -0.00002 0.00034 -0.00034 0.00000 2.61719 R26 2.04354 -0.00007 0.00022 -0.00021 0.00000 2.04354 R27 2.62851 0.00010 0.00004 -0.00003 0.00000 2.62851 R28 2.63646 0.00007 -0.00095 0.00108 0.00013 2.63659 R29 2.05557 -0.00006 0.00005 -0.00012 -0.00008 2.05549 R30 2.58639 -0.00014 -0.00080 0.00045 -0.00036 2.58603 R31 2.59761 0.00009 -0.00014 -0.00013 -0.00027 2.59734 R32 2.04753 -0.00005 0.00014 -0.00021 -0.00007 2.04745 R33 2.67919 -0.00008 -0.00034 0.00057 0.00024 2.67943 R34 2.04033 -0.00003 0.00007 -0.00010 -0.00003 2.04030 R35 2.78494 0.00011 -0.00009 0.00021 0.00011 2.78506 R36 2.65113 0.00004 -0.00017 0.00017 0.00001 2.65114 R37 2.65317 0.00005 0.00008 0.00006 0.00013 2.65330 R38 2.62150 0.00004 -0.00009 0.00007 -0.00003 2.62147 R39 2.04515 -0.00010 0.00033 -0.00039 -0.00007 2.04508 R40 2.64937 0.00003 0.00003 0.00001 0.00004 2.64941 R41 2.04524 -0.00006 0.00022 -0.00026 -0.00004 2.04521 R42 2.65249 0.00002 -0.00011 0.00014 0.00003 2.65252 R43 2.70220 -0.00008 0.00011 -0.00019 -0.00008 2.70212 R44 2.61850 -0.00004 -0.00000 -0.00011 -0.00011 2.61838 R45 2.04568 -0.00005 0.00022 -0.00025 -0.00003 2.04565 R46 2.04403 -0.00003 0.00013 -0.00017 -0.00004 2.04399 A1 1.55068 0.00016 -0.00051 0.00057 0.00005 1.55072 A2 1.92506 0.00000 -0.00032 0.00026 -0.00006 1.92500 A3 1.79693 -0.00038 0.00160 -0.00220 -0.00061 1.79632 A4 1.79379 -0.00038 0.00164 -0.00234 -0.00071 1.79308 A5 1.90840 0.00018 -0.00092 0.00122 0.00030 1.90869 A6 2.11774 -0.00014 0.00008 -0.00038 -0.00030 2.11744 A7 2.25703 -0.00004 0.00084 -0.00083 0.00000 2.25703 A8 1.96648 0.00018 -0.00014 0.00036 0.00022 1.96670 A9 2.00136 0.00045 -0.00191 0.00274 0.00083 2.00219 A10 2.15525 -0.00022 0.00097 -0.00134 -0.00037 2.15488 A11 2.12655 -0.00022 0.00094 -0.00139 -0.00046 2.12609 A12 1.92430 0.00013 -0.00040 0.00059 0.00019 1.92449 A13 2.21326 -0.00006 0.00017 -0.00032 -0.00016 2.21310 A14 2.14562 -0.00007 0.00024 -0.00027 -0.00003 2.14559 A15 1.96546 -0.00008 0.00039 -0.00056 -0.00018 1.96529 A16 1.87925 0.00000 -0.00041 0.00068 0.00027 1.87952 A17 1.89944 0.00003 0.00088 -0.00108 -0.00019 1.89925 A18 1.92789 0.00003 -0.00089 0.00107 0.00018 1.92807 A19 1.88120 0.00005 -0.00017 0.00008 -0.00009 1.88111 A20 1.91013 -0.00004 0.00024 -0.00024 -0.00000 1.91013 A21 1.82719 0.00008 0.00078 -0.00111 -0.00033 1.82687 A22 1.96023 0.00003 0.00015 0.00014 0.00029 1.96052 A23 1.94708 -0.00008 0.00008 -0.00076 -0.00068 1.94640 A24 1.95228 -0.00011 -0.00073 0.00125 0.00053 1.95280 A25 1.91218 -0.00010 0.00049 -0.00073 -0.00024 1.91193 A26 1.86599 0.00016 -0.00074 0.00113 0.00040 1.86638 A27 2.09594 -0.00003 0.00209 -0.00186 0.00023 2.09617 A28 2.14479 0.00016 -0.00269 0.00290 0.00021 2.14500 A29 2.04199 -0.00013 0.00055 -0.00100 -0.00044 2.04155 A30 2.06690 0.00013 -0.00013 0.00017 0.00004 2.06693 A31 2.14548 -0.00006 0.00052 -0.00034 0.00018 2.14566 A32 2.06986 -0.00007 -0.00048 0.00027 -0.00022 2.06965 A33 2.05438 -0.00005 0.00022 -0.00042 -0.00020 2.05418 A34 2.08325 0.00015 -0.00037 0.00050 0.00013 2.08338 A35 2.14517 -0.00010 0.00016 -0.00009 0.00007 2.14523 A36 2.08396 0.00009 -0.00150 0.00170 0.00020 2.08416 A37 2.06413 -0.00011 0.00118 -0.00127 -0.00009 2.06404 A38 2.13459 0.00001 0.00031 -0.00041 -0.00010 2.13449 A39 2.03790 -0.00013 0.00248 -0.00308 -0.00059 2.03730 A40 2.02903 0.00002 -0.00057 0.00031 -0.00027 2.02876 A41 2.06487 -0.00017 0.00229 -0.00283 -0.00055 2.06432 A42 2.18879 0.00014 -0.00159 0.00237 0.00077 2.18956 A43 2.23735 0.00026 -0.00058 0.00056 -0.00002 2.23733 A44 2.03775 -0.00014 0.00004 -0.00021 -0.00018 2.03757 A45 2.00807 -0.00012 0.00055 -0.00035 0.00020 2.00826 A46 1.95994 -0.00023 0.00022 -0.00047 -0.00026 1.95968 A47 2.19475 0.00025 -0.00049 0.00062 0.00012 2.19487 A48 2.12736 -0.00003 0.00029 -0.00013 0.00016 2.12751 A49 1.95880 0.00001 -0.00011 0.00021 0.00008 1.95889 A50 2.09681 -0.00001 0.00041 -0.00027 0.00014 2.09695 A51 2.22755 -0.00000 -0.00028 0.00005 -0.00023 2.22732 A52 1.98882 -0.00013 0.00059 -0.00069 -0.00010 1.98872 A53 2.11289 0.00009 -0.00050 0.00075 0.00025 2.11314 A54 2.18143 0.00004 -0.00008 -0.00007 -0.00015 2.18129 A55 2.11833 0.00000 0.00041 -0.00037 0.00004 2.11837 A56 2.08533 -0.00001 -0.00009 0.00005 -0.00004 2.08529 A57 2.07952 0.00001 -0.00032 0.00032 -0.00000 2.07952 A58 2.10549 -0.00004 0.00014 -0.00018 -0.00004 2.10545 A59 2.11080 0.00003 -0.00016 0.00026 0.00010 2.11089 A60 2.06687 0.00001 0.00002 -0.00007 -0.00006 2.06682 A61 2.09003 -0.00002 0.00032 -0.00032 -0.00000 2.09003 A62 2.09723 -0.00001 0.00002 -0.00008 -0.00005 2.09718 A63 2.09592 0.00003 -0.00035 0.00040 0.00006 2.09598 A64 2.09563 0.00007 -0.00054 0.00061 0.00007 2.09570 A65 2.09328 0.00021 0.00025 -0.00005 0.00021 2.09349 A66 2.09427 -0.00027 0.00029 -0.00056 -0.00028 2.09400 A67 2.09013 -0.00006 0.00033 -0.00041 -0.00008 2.09004 A68 2.09462 0.00005 -0.00037 0.00044 0.00007 2.09469 A69 2.09844 0.00002 0.00005 -0.00003 0.00001 2.09845 A70 2.10557 0.00005 0.00008 -0.00002 0.00006 2.10562 A71 2.08481 0.00002 -0.00044 0.00045 0.00001 2.08482 A72 2.09281 -0.00006 0.00037 -0.00043 -0.00006 2.09274 A73 3.15640 -0.00127 -0.00247 -0.01640 -0.01887 3.13753 A74 3.14262 -0.00007 -0.00038 -0.00029 -0.00068 3.14195 D1 -0.00812 -0.00000 0.00051 -0.00190 -0.00139 -0.00950 D2 3.08268 -0.00001 0.00068 -0.00157 -0.00089 3.08179 D3 0.00314 -0.00001 -0.00030 0.00153 0.00123 0.00437 D4 3.13822 -0.00000 -0.00038 0.00089 0.00050 3.13872 D5 -2.82779 0.00005 0.00442 -0.00079 0.00364 -2.82416 D6 -0.70590 -0.00001 0.00412 0.00011 0.00423 -0.70167 D7 1.38881 0.00016 0.00334 0.00113 0.00446 1.39327 D8 0.00217 -0.00001 0.00006 -0.00041 -0.00035 0.00182 D9 3.13563 0.00002 -0.00033 0.00055 0.00022 3.13585 D10 -0.00213 -0.00000 -0.00006 0.00010 0.00004 -0.00209 D11 -3.14153 0.00002 -0.00087 0.00115 0.00028 -3.14125 D12 -0.00014 -0.00002 -0.00000 -0.00043 -0.00044 -0.00058 D13 -3.13473 -0.00001 0.00054 -0.00080 -0.00026 -3.13499 D14 -0.00128 0.00002 -0.00003 0.00052 0.00049 -0.00078 D15 -3.13489 -0.00001 0.00035 -0.00042 -0.00007 -3.13496 D16 0.00152 0.00001 0.00004 0.00021 0.00025 0.00177 D17 3.14102 -0.00001 0.00081 -0.00078 0.00003 3.14104 D18 3.13537 0.00001 -0.00056 0.00062 0.00006 3.13543 D19 -0.00831 -0.00002 0.00020 -0.00037 -0.00017 -0.00848 D20 1.76462 -0.00004 -0.00239 0.00122 -0.00118 1.76344 D21 -0.36494 -0.00003 -0.00124 -0.00024 -0.00148 -0.36641 D22 -2.43382 -0.00000 -0.00177 0.00025 -0.00153 -2.43535 D23 -1.36843 -0.00003 -0.00172 0.00076 -0.00096 -1.36940 D24 2.78520 -0.00002 -0.00057 -0.00070 -0.00127 2.78393 D25 0.71631 0.00000 -0.00110 -0.00021 -0.00132 0.71500 D26 0.01111 0.00001 -0.00060 0.00176 0.00116 0.01227 D27 -3.08194 0.00001 -0.00073 0.00142 0.00069 -3.08125 D28 -0.00884 -0.00002 0.00037 -0.00060 -0.00022 -0.00907 D29 -3.14054 -0.00001 0.00024 -0.00068 -0.00044 -3.14098 D30 1.13939 0.00008 0.00307 -0.00097 0.00209 1.14149 D31 -0.98772 0.00005 0.00280 -0.00114 0.00165 -0.98606 D32 -3.05367 -0.00001 0.00385 -0.00285 0.00099 -3.05268 D33 -3.04199 0.00005 0.00219 0.00027 0.00245 -3.03953 D34 1.11409 0.00003 0.00191 0.00010 0.00201 1.11610 D35 -0.95186 -0.00004 0.00296 -0.00161 0.00135 -0.95051 D36 -0.95591 0.00005 0.00185 0.00065 0.00250 -0.95341 D37 -3.08303 0.00002 0.00157 0.00049 0.00206 -3.08096 D38 1.13421 -0.00004 0.00262 -0.00123 0.00140 1.13561 D39 -0.02564 0.00003 -0.00022 -0.00116 -0.00138 -0.02702 D40 -3.13368 0.00006 0.00161 -0.00305 -0.00145 -3.13513 D41 2.02313 0.00008 0.00038 -0.00163 -0.00125 2.02188 D42 -1.08492 0.00011 0.00221 -0.00352 -0.00132 -1.08623 D43 -2.16682 -0.00000 0.00008 -0.00107 -0.00099 -2.16781 D44 1.00832 0.00003 0.00191 -0.00297 -0.00105 1.00727 D45 0.11449 -0.00001 0.00168 -0.00233 -0.00065 0.11384 D46 -3.03312 -0.00003 0.00231 -0.00306 -0.00075 -3.03388 D47 -1.90052 -0.00001 0.00038 -0.00009 0.00029 -1.90023 D48 1.23505 -0.00002 0.00101 -0.00083 0.00019 1.23523 D49 2.26385 0.00008 0.00142 -0.00186 -0.00044 2.26341 D50 -0.88376 0.00007 0.00205 -0.00260 -0.00055 -0.88431 D51 -3.12390 0.00000 0.00080 -0.00067 0.00014 -3.12375 D52 -0.02966 0.00003 -0.00174 0.00180 0.00007 -0.02960 D53 -0.01392 -0.00002 -0.00097 0.00119 0.00022 -0.01370 D54 3.08031 0.00001 -0.00352 0.00366 0.00014 3.08045 D55 0.04688 0.00013 -0.00428 0.00517 0.00090 0.04778 D56 -3.12925 -0.00002 -0.00057 -0.00025 -0.00081 -3.13005 D57 -3.06213 0.00016 -0.00253 0.00335 0.00082 -3.06131 D58 0.04492 0.00001 0.00119 -0.00207 -0.00088 0.04404 D59 3.13616 0.00004 0.00005 0.00047 0.00052 3.13669 D60 -0.03550 0.00001 0.00046 -0.00000 0.00046 -0.03505 D61 0.03984 0.00001 0.00246 -0.00188 0.00058 0.04043 D62 -3.13182 -0.00002 0.00288 -0.00235 0.00052 -3.13130 D63 -3.11500 -0.00001 0.00027 -0.00083 -0.00056 -3.11556 D64 0.05975 -0.00003 0.00060 -0.00133 -0.00073 0.05902 D65 0.05715 0.00003 -0.00016 -0.00033 -0.00049 0.05665 D66 -3.05129 0.00001 0.00017 -0.00083 -0.00066 -3.05195 D67 -0.02661 -0.00004 0.00031 -0.00045 -0.00014 -0.02675 D68 3.08043 -0.00002 -0.00003 0.00006 0.00004 3.08046 D69 3.08221 -0.00013 0.00287 -0.00377 -0.00089 3.08132 D70 -0.02420 0.00001 -0.00085 0.00169 0.00084 -0.02336 D71 0.05843 -0.00001 -0.00015 -0.00080 -0.00095 0.05748 D72 -3.13852 -0.00002 0.00003 -0.00045 -0.00042 -3.13894 D73 -3.07723 0.00001 -0.00077 -0.00007 -0.00084 -3.07807 D74 0.00901 -0.00000 -0.00059 0.00028 -0.00031 0.00870 D75 0.00246 0.00002 0.00003 -0.00090 -0.00087 0.00158 D76 3.13370 0.00001 0.00017 -0.00081 -0.00064 3.13306 D77 -3.13203 0.00001 0.00013 -0.00020 -0.00008 -3.13210 D78 -0.00078 0.00000 0.00027 -0.00011 0.00016 -0.00062 D79 -3.02321 -0.00003 -0.00095 -0.00061 -0.00156 -3.02477 D80 0.11685 -0.00003 -0.00073 -0.00084 -0.00156 0.11528 D81 0.12942 -0.00002 -0.00110 -0.00070 -0.00180 0.12762 D82 -3.01371 -0.00002 -0.00088 -0.00093 -0.00181 -3.01552 D83 3.14117 -0.00001 0.00050 -0.00048 0.00002 3.14119 D84 0.00773 -0.00001 0.00062 -0.00067 -0.00004 0.00769 D85 0.00110 -0.00000 0.00028 -0.00025 0.00003 0.00113 D86 -3.13233 -0.00000 0.00040 -0.00044 -0.00004 -3.13237 D87 3.14065 0.00000 -0.00044 0.00043 -0.00002 3.14064 D88 0.00189 0.00001 -0.00060 0.00057 -0.00003 0.00186 D89 -0.00244 0.00000 -0.00023 0.00020 -0.00002 -0.00246 D90 -3.14120 0.00000 -0.00039 0.00035 -0.00003 -3.14124 D91 0.00055 0.00000 -0.00013 0.00013 -0.00000 0.00055 D92 -3.13900 0.00000 -0.00004 -0.00001 -0.00005 -3.13905 D93 3.13419 0.00000 -0.00025 0.00031 0.00007 3.13426 D94 -0.00536 0.00000 -0.00016 0.00018 0.00002 -0.00534 D95 -0.00092 0.00000 -0.00009 0.00005 -0.00004 -0.00095 D96 3.14090 0.00000 -0.00009 0.00003 -0.00006 3.14085 D97 3.13864 0.00000 -0.00018 0.00018 0.00001 3.13865 D98 -0.00273 0.00000 -0.00017 0.00016 -0.00001 -0.00274 D99 -0.00040 -0.00000 0.00014 -0.00010 0.00004 -0.00036 D100 3.14067 0.00000 0.00017 -0.00010 0.00007 3.14074 D101 3.14096 -0.00000 0.00014 -0.00008 0.00006 3.14103 D102 -0.00115 -0.00000 0.00016 -0.00008 0.00008 -0.00106 D103 0.00209 0.00000 0.00002 -0.00003 -0.00001 0.00208 D104 3.14084 -0.00000 0.00017 -0.00018 -0.00000 3.14084 D105 -3.13898 -0.00000 -0.00001 -0.00003 -0.00004 -3.13902 D106 -0.00023 -0.00000 0.00015 -0.00017 -0.00002 -0.00026 Item Value Threshold Converged? Maximum Force 0.001270 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.033575 0.001800 NO RMS Displacement 0.003257 0.001200 NO Predicted change in Energy=-1.654576D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.111215 5.353227 7.709478 2 9 0 -0.397522 7.469444 1.395461 3 9 0 2.907292 10.180881 4.795103 4 8 0 2.645126 5.929540 5.018069 5 1 0 1.710110 5.731729 4.879732 6 7 0 5.319263 6.019508 1.712314 7 7 0 4.970574 8.094291 2.538400 8 7 0 4.766321 7.155611 3.504645 9 7 0 1.847838 7.740433 8.744629 10 7 0 -0.000526 9.104943 16.007317 11 6 0 5.297945 7.364222 1.487834 12 6 0 4.979078 5.927025 2.987153 13 6 0 4.372550 7.530863 4.848948 14 6 0 2.843821 7.331191 5.104843 15 6 0 1.972004 8.119997 4.073171 16 6 0 1.143757 7.428880 3.179453 17 6 0 0.403054 8.160902 2.266430 18 6 0 0.414761 9.551189 2.225153 19 6 0 1.252906 10.255349 3.090211 20 6 0 2.000824 9.512564 3.962908 21 6 0 2.492944 7.849971 6.455575 22 6 0 2.146770 7.134715 7.577045 23 6 0 1.711659 5.515620 9.332042 24 6 0 1.610785 6.873808 9.726463 25 6 0 1.265329 7.336385 11.082464 26 6 0 1.150175 6.437653 12.153542 27 6 0 0.824664 6.889959 13.423915 28 6 0 0.607742 8.257974 13.640949 29 6 0 0.720911 9.165715 12.576315 30 6 0 1.048008 8.704520 11.311339 31 6 0 0.271105 8.728717 14.948502 32 1 0 5.534483 7.812461 0.534662 33 1 0 4.878047 5.022250 3.564624 34 1 0 1.089718 6.349465 3.142640 35 1 0 -0.259726 10.051614 1.533938 36 1 0 2.514428 8.925398 6.585546 37 1 0 1.556968 4.638810 9.942763 38 1 0 1.319780 5.378262 12.011758 39 1 0 0.740149 6.190165 14.245174 40 1 0 0.552445 10.221683 12.744786 41 1 0 1.135187 9.401724 10.489004 42 1 0 4.649500 8.570250 4.995775 43 1 0 4.913537 6.907093 5.560926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.116105 0.000000 3 F 5.695047 5.461800 0.000000 4 O 2.803726 4.975168 4.265249 0.000000 5 H 2.882987 4.427405 4.608184 0.965671 0.000000 6 N 6.833847 5.906297 5.712987 4.252895 4.810544 7 N 6.513786 5.523876 3.701851 4.030213 4.657699 8 N 5.289499 5.586808 3.778033 2.879787 3.641254 9 N 2.615274 7.689301 4.762035 4.219272 4.357900 10 N 9.348206 14.708461 11.633004 11.740794 11.752787 11 C 7.273803 5.697188 4.958510 4.643094 5.200247 12 C 5.554660 5.815529 5.065203 3.093859 3.782347 13 C 4.247160 5.889307 3.028610 2.361532 3.213474 14 C 3.351593 4.927975 2.867177 1.418321 1.973386 15 C 4.571337 3.634282 2.375541 2.478714 2.534354 16 C 5.075967 2.357926 3.646079 2.807604 2.468203 17 C 6.358273 1.370264 4.092152 4.192539 3.799819 18 C 7.111868 2.383664 3.635088 5.088344 4.828353 19 C 6.790075 3.654773 2.376803 4.936349 4.886160 20 C 5.599024 4.064257 1.400315 3.790324 3.901256 21 C 2.819880 5.839893 2.891711 2.403672 2.753735 22 C 1.786758 6.693089 4.194844 2.872136 3.071569 23 C 1.678907 8.441291 6.616496 4.433177 4.457552 24 C 2.575039 8.590324 6.077497 4.912278 4.980462 25 C 4.003183 9.829588 7.093526 6.376515 6.422354 26 C 4.674321 10.917704 8.440725 7.308080 7.329404 27 C 6.055704 12.104266 9.466990 8.654175 8.667674 28 C 6.773502 12.311958 9.339941 9.161146 9.184555 29 C 6.336728 11.363967 8.146047 8.444082 8.485763 30 C 5.033387 10.096515 6.935266 7.060918 7.116280 31 C 8.196548 13.627830 10.590079 10.587014 10.603433 32 H 8.321333 6.003942 5.537410 5.656387 6.151009 33 H 4.994469 6.206903 5.657687 2.814536 3.502669 34 H 4.784554 2.553208 4.551259 2.472420 1.945243 35 H 8.113785 2.589550 4.547737 6.129342 5.808270 36 H 3.766459 6.126683 2.221771 3.383672 3.708942 37 H 2.409386 9.213517 7.683510 5.206024 5.181911 38 H 4.374541 10.955726 8.812801 7.139478 7.151440 39 H 6.730201 12.963255 10.484568 9.425303 9.426690 40 H 7.175372 11.716844 8.291226 9.083170 9.130112 41 H 5.006868 9.422071 6.013979 6.653353 6.727803 42 H 4.914907 6.296544 2.381112 3.315322 4.087870 43 H 3.857950 6.773085 3.915251 2.529030 3.479576 6 7 8 9 10 6 N 0.000000 7 N 2.260249 0.000000 8 N 2.192926 1.362523 0.000000 9 N 8.029061 6.956578 6.026359 0.000000 10 N 15.561721 14.392532 13.521817 7.617413 0.000000 11 C 1.363489 1.320553 2.096109 8.043995 15.553756 12 C 1.322683 2.213254 1.349995 6.800122 14.297563 13 C 3.608175 2.452288 1.450179 4.646980 12.087627 14 C 4.399724 3.419361 2.507483 3.795722 11.406158 15 C 4.603242 3.368620 3.010227 4.688497 12.136097 16 C 4.644747 3.936782 3.647383 5.618183 12.987404 17 C 5.390892 4.576095 4.645631 6.650659 13.779190 18 C 6.065469 4.793340 5.129520 6.916365 13.795639 19 C 6.031269 4.335404 4.703639 6.217008 13.028667 20 C 5.317767 3.586104 3.662405 5.101834 12.216356 21 C 5.816974 4.641400 3.789243 2.380742 9.951288 22 C 6.760433 5.855134 4.842202 1.348892 8.919763 23 C 8.445647 7.963896 6.780788 2.305080 7.770079 24 C 8.871821 8.027827 6.981965 1.330876 6.857363 25 C 10.294088 9.343677 8.349429 2.442958 5.383713 26 C 11.250572 10.478113 9.401882 3.715462 4.825986 27 C 12.574605 11.710398 10.677039 4.864762 3.501580 28 C 13.019273 11.930117 11.011523 5.077365 2.585932 29 C 12.209422 10.952960 10.134154 4.240662 3.506556 30 C 10.844085 9.629297 8.784614 2.856080 4.828247 31 C 14.422911 13.285260 12.395302 6.476946 1.156036 32 H 2.155891 2.100569 3.137248 9.000006 16.483625 33 H 2.149475 3.240236 2.137126 6.588106 13.974601 34 H 4.477025 4.297740 3.781313 5.821668 13.201561 35 H 6.885842 5.674161 6.126310 7.859863 14.506622 36 H 6.329272 4.806536 4.206557 2.551494 9.753307 37 H 9.154314 8.855374 7.621260 3.337694 7.690966 38 H 11.067321 10.509502 9.349256 4.066059 5.621019 39 H 13.344286 12.592488 11.510913 5.821194 3.485639 40 H 12.731703 11.323250 10.608382 4.882202 3.492419 41 H 10.294472 8.923658 8.186051 2.512091 5.641782 42 H 4.211411 2.523553 2.058718 4.753085 11.965062 43 H 3.970420 3.247823 2.076469 4.497659 11.751836 11 12 13 14 15 11 C 0.000000 12 C 2.101231 0.000000 13 C 3.490160 2.531098 0.000000 14 C 4.371107 3.318979 1.562806 0.000000 15 C 4.279842 3.876991 2.590661 1.564170 0.000000 16 C 4.485871 4.123378 3.636306 2.570388 1.400846 17 C 5.020047 5.142922 4.777368 3.834366 2.393239 18 C 5.401106 5.877772 5.160437 4.372796 2.808645 19 C 5.223846 5.712213 4.499795 3.891074 2.458260 20 C 4.648911 4.762163 3.215166 2.602509 1.397223 21 C 5.725595 4.680656 2.493190 1.488866 2.453597 22 C 6.860107 5.526988 3.543098 2.576094 3.643961 23 C 8.821020 7.148630 5.589247 4.737858 5.874205 24 C 9.039395 7.593425 5.643511 4.805096 5.800273 25 C 10.407675 9.017333 6.967738 6.182525 7.088274 26 C 11.481283 9.947056 8.058281 7.304176 8.294460 27 C 12.755595 11.274414 9.302060 8.571968 9.500831 28 C 13.057374 11.749267 9.591754 8.872659 9.665538 29 C 12.130501 10.980581 8.701691 7.980923 8.658073 30 C 10.787012 9.615606 7.361559 6.605420 7.320281 31 C 14.433314 13.156306 10.966207 10.269838 11.024356 32 H 1.079539 3.142937 4.476880 5.325208 5.030594 33 H 3.158197 1.078099 2.863242 3.441156 4.277819 34 H 4.634360 3.915323 3.883835 2.809076 2.186115 35 H 6.173485 6.824159 6.229082 5.457479 3.893517 36 H 6.014309 5.292748 2.900538 2.200563 2.693497 37 H 9.638911 7.858171 6.499110 5.684221 6.836887 38 H 11.424659 9.753723 8.078301 7.337718 8.423994 39 H 13.597855 12.032490 10.162720 9.448440 10.426474 40 H 12.546069 11.543422 9.174856 8.483754 9.034885 41 H 10.124279 9.117391 6.766895 6.016288 6.595908 42 H 3.765718 3.336139 1.085626 2.192633 2.867562 43 H 4.116651 2.754839 1.090261 2.161387 3.512430 16 17 18 19 20 16 C 0.000000 17 C 1.384958 0.000000 18 C 2.438507 1.390948 0.000000 19 C 2.829984 2.405738 1.395226 0.000000 20 C 2.385394 2.694048 2.353057 1.368470 0.000000 21 C 3.567996 4.691828 5.010933 4.318473 3.036410 22 C 4.520108 5.682978 6.122250 5.537962 4.328678 23 C 6.468186 7.657209 8.275000 7.850856 6.699760 24 C 6.587075 7.665984 8.054097 7.456724 6.350884 25 C 7.904487 8.896393 9.169557 8.508620 7.480962 26 C 9.028668 10.063934 10.431099 9.835106 8.790061 27 C 10.263589 11.237550 11.517918 10.876336 9.887976 28 C 10.507978 11.376775 11.490433 10.757500 9.857949 29 C 9.565376 10.363611 10.362860 9.563289 8.714888 30 C 8.231889 9.084155 9.147493 8.368632 7.453874 31 C 11.872726 12.695463 12.750714 11.996400 11.148526 32 H 5.140091 5.426969 5.665023 5.552516 5.208644 33 H 4.459276 5.618007 6.498183 6.383732 5.347893 34 H 1.081394 2.126160 3.398292 3.909644 3.392366 35 H 3.399444 2.133217 1.087721 2.179805 3.361629 36 H 3.964818 4.867969 4.879882 3.946844 2.736199 37 H 7.327864 8.524245 9.219414 8.865407 7.727170 38 H 9.068938 10.176193 10.677547 10.167815 9.074154 39 H 11.142150 12.144454 12.485322 11.883680 10.879000 40 H 9.982234 10.680126 10.541878 9.680010 8.928720 41 H 7.571111 8.347837 8.296540 7.448803 6.584189 42 H 4.109986 5.064503 5.154765 4.243535 2.995039 43 H 4.489423 5.724526 6.193352 5.542154 4.222090 21 22 23 24 25 21 C 0.000000 22 C 1.374453 0.000000 23 C 3.785983 2.427099 0.000000 24 C 3.525593 2.230549 1.417892 0.000000 25 C 4.814449 3.620162 2.564834 1.473790 0.000000 26 C 6.022001 4.735338 3.020972 2.508606 1.402921 27 C 7.229284 5.999480 4.406699 3.780132 2.424020 28 C 7.439762 6.356198 5.225497 4.271442 2.797784 29 C 6.506516 5.581285 4.982980 3.763825 2.423723 30 C 5.137757 4.197204 3.811448 2.485973 1.404068 31 C 8.822618 7.771573 6.629013 5.701327 4.227685 32 H 6.656544 7.844176 9.863233 10.038211 11.388962 33 H 4.694925 5.293572 6.597919 7.216060 8.655915 34 H 3.898217 4.625789 6.276209 6.625192 8.002853 35 H 6.053671 7.128721 9.234286 8.984137 10.043536 36 H 1.083466 2.079612 4.451322 3.858880 4.930262 37 H 4.831986 3.489131 1.079678 2.246085 2.942937 38 H 6.193290 4.841046 2.711700 2.746620 2.168132 39 H 8.155067 6.880023 5.053485 4.652325 3.404757 40 H 6.996052 6.227102 5.927700 4.630187 3.405359 41 H 4.529900 3.826504 4.095448 2.682913 2.152850 42 H 2.701953 3.871352 6.063406 5.872913 7.072681 43 H 2.747487 3.430968 5.139021 5.316105 6.631824 26 27 28 29 30 26 C 0.000000 27 C 1.387223 0.000000 28 C 2.412506 1.402007 0.000000 29 C 2.793802 2.430690 1.403655 0.000000 30 C 2.420420 2.793831 2.412534 1.385589 0.000000 31 C 3.719347 2.451902 1.429902 2.453684 3.719290 32 H 12.494424 13.753773 14.008784 13.038528 11.707306 33 H 9.469419 10.822379 11.412175 10.754565 9.393610 34 H 9.011536 10.298883 10.681255 9.851980 8.501510 35 H 11.305950 12.350851 12.269856 11.121176 9.956024 36 H 6.249211 7.332231 7.338911 6.258097 4.953009 37 H 2.879038 4.209794 5.260795 5.303533 4.319959 38 H 1.082210 2.127101 3.384376 3.875845 3.410051 39 H 2.145763 1.082276 2.158345 3.411651 3.876100 40 H 3.876305 3.411115 2.159241 1.082511 2.145259 41 H 3.399505 3.875448 3.394278 2.141074 1.081633 42 H 8.247840 9.406715 9.548422 8.558796 7.271528 43 H 7.605646 8.862605 9.254811 8.479102 7.158234 31 32 33 34 35 31 C 0.000000 32 H 15.372100 0.000000 33 H 12.827880 4.170954 0.000000 34 H 12.071013 5.357037 4.036211 0.000000 35 H 13.490084 6.291678 7.470937 4.256152 0.000000 36 H 8.660844 6.853653 5.472406 4.529772 5.872226 37 H 6.590767 10.696030 7.201198 7.027541 10.164013 38 H 4.577088 12.466467 9.172900 8.925101 11.581010 39 H 2.675615 14.614911 11.513487 11.109178 13.322390 40 H 2.676652 13.405678 11.402645 10.367446 11.241515 41 H 4.592026 10.998568 9.007543 7.955338 9.086327 42 H 10.874384 4.610745 3.832588 4.586725 6.187023 43 H 10.630008 5.144764 2.745745 4.558579 7.270990 36 37 38 39 40 36 H 0.000000 37 H 5.528334 0.000000 38 H 6.591900 2.209930 0.000000 39 H 8.324630 4.645927 2.446080 0.000000 40 H 6.592873 6.326838 4.958313 4.305756 0.000000 41 H 4.167274 4.812654 4.305939 4.957720 2.469914 42 H 2.685523 7.035102 8.396419 10.319846 8.919656 43 H 3.298352 5.967592 7.540932 9.661642 9.034018 41 42 43 41 H 0.000000 42 H 6.573987 0.000000 43 H 6.692164 1.776289 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): 0.3070996 0.0580197 0.0547466 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 2788.5746317951 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.40D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-20410.chk" B after Tr= 0.000937 -0.000001 -0.000643 Rot= 1.000000 -0.000031 -0.000012 -0.000058 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= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2320 2142. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 902 536. Error on total polarization charges = 0.02550 SCF Done: E(RB3LYP) = -1755.13406705 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 0.000049161 0.000084473 0.000300751 2 9 -0.000021740 -0.000068112 -0.000000468 3 9 0.000041673 -0.000041390 -0.000141732 4 8 -0.000064917 -0.000222789 0.000138742 5 1 0.000016817 -0.000001466 -0.000098117 6 7 0.000064296 -0.000151590 -0.000121786 7 7 0.000000734 0.000057094 0.000012633 8 7 0.000016955 0.000029950 -0.000137707 9 7 0.000066414 -0.000043492 -0.000256629 10 7 -0.000050097 0.000220941 0.000052214 11 6 -0.000063317 0.000029800 0.000129617 12 6 -0.000026872 0.000068812 0.000010504 13 6 -0.000063598 0.000010921 0.000075769 14 6 -0.000117786 0.000124387 0.000009293 15 6 -0.000011295 -0.000094969 0.000001388 16 6 0.000116126 0.000144610 0.000001709 17 6 -0.000087076 -0.000085553 -0.000196412 18 6 0.000038273 0.000051949 0.000093737 19 6 0.000058832 0.000148494 0.000092291 20 6 -0.000029227 0.000105741 -0.000016936 21 6 0.000078494 -0.000119039 -0.000061861 22 6 -0.000051098 0.000044184 -0.000043130 23 6 -0.000060269 0.000051788 -0.000161944 24 6 0.000027864 -0.000187473 0.000255172 25 6 -0.000023073 0.000088625 0.000036197 26 6 0.000015109 -0.000100434 -0.000047354 27 6 -0.000026889 -0.000031340 0.000191626 28 6 -0.000018569 0.000161054 -0.000090772 29 6 -0.000014717 0.000090300 0.000001996 30 6 0.000043131 -0.000044169 -0.000058563 31 6 0.000090590 -0.000448685 -0.000016842 32 1 -0.000014278 -0.000025595 0.000027122 33 1 0.000013836 0.000059081 -0.000000477 34 1 -0.000022384 0.000060104 0.000021575 35 1 -0.000010370 -0.000062372 -0.000000284 36 1 0.000002585 -0.000020575 0.000002895 37 1 -0.000007334 0.000000286 -0.000031528 38 1 -0.000028277 0.000071538 0.000024699 39 1 0.000004971 0.000022932 -0.000038505 40 1 0.000017046 -0.000044771 -0.000017975 41 1 -0.000008526 0.000001528 0.000024564 42 1 0.000058986 0.000022783 0.000020295 43 1 -0.000000182 0.000042438 0.000014231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448685 RMS 0.000094201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427193 RMS 0.000068825 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= -1.04D-05 DEPred=-1.65D-05 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 6.8554D-01 6.6974D-02 Trust test= 6.28D-01 RLast= 2.23D-02 DXMaxT set to 4.08D-01 ITU= 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00661 0.00845 0.01022 0.01085 Eigenvalues --- 0.01177 0.01443 0.01512 0.01610 0.01687 Eigenvalues --- 0.01725 0.01757 0.01775 0.01971 0.02049 Eigenvalues --- 0.02055 0.02107 0.02115 0.02121 0.02123 Eigenvalues --- 0.02156 0.02157 0.02160 0.02188 0.02192 Eigenvalues --- 0.02195 0.02231 0.02247 0.02284 0.02305 Eigenvalues --- 0.02396 0.02438 0.02480 0.02498 0.03194 Eigenvalues --- 0.04039 0.04688 0.05461 0.06602 0.07022 Eigenvalues --- 0.07634 0.08578 0.09451 0.12157 0.12859 Eigenvalues --- 0.15781 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16009 0.16037 0.16045 Eigenvalues --- 0.16124 0.17399 0.19854 0.21834 0.22042 Eigenvalues --- 0.22143 0.22652 0.22981 0.23602 0.23688 Eigenvalues --- 0.23773 0.24042 0.24432 0.24908 0.24988 Eigenvalues --- 0.24998 0.25010 0.25098 0.25303 0.25774 Eigenvalues --- 0.26051 0.26450 0.26996 0.27786 0.31526 Eigenvalues --- 0.33428 0.34308 0.34615 0.35123 0.35171 Eigenvalues --- 0.35324 0.35520 0.35542 0.35568 0.35690 Eigenvalues --- 0.35745 0.35869 0.36033 0.36120 0.36209 Eigenvalues --- 0.38501 0.40796 0.41003 0.41418 0.41611 Eigenvalues --- 0.42201 0.42890 0.43959 0.45166 0.45234 Eigenvalues --- 0.45535 0.46080 0.46447 0.46634 0.47649 Eigenvalues --- 0.48096 0.48676 0.49132 0.50669 0.51593 Eigenvalues --- 0.52750 0.53395 0.54171 0.54226 0.54977 Eigenvalues --- 0.59034 0.62589 1.30795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-7.63518510D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88314 0.09912 0.14387 -0.03739 -0.08874 Iteration 1 RMS(Cart)= 0.00402631 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37648 -0.00003 0.00061 -0.00056 0.00005 3.37653 R2 3.17268 -0.00013 0.00081 -0.00113 -0.00032 3.17235 R3 2.58942 0.00005 -0.00049 0.00053 0.00004 2.58946 R4 2.64621 -0.00008 0.00000 0.00014 0.00014 2.64635 R5 1.82485 -0.00000 0.00002 -0.00005 -0.00003 1.82482 R6 2.68024 0.00023 0.00027 0.00016 0.00043 2.68066 R7 2.57662 0.00005 -0.00007 0.00015 0.00008 2.57670 R8 2.49951 0.00002 0.00001 -0.00013 -0.00012 2.49939 R9 2.57480 -0.00006 0.00032 -0.00050 -0.00017 2.57462 R10 2.49548 -0.00001 -0.00002 -0.00000 -0.00002 2.49547 R11 2.55112 -0.00004 0.00012 -0.00008 0.00003 2.55115 R12 2.74044 0.00005 -0.00023 0.00023 0.00000 2.74044 R13 2.54904 -0.00005 -0.00008 0.00006 -0.00001 2.54902 R14 2.51499 0.00024 -0.00008 0.00027 0.00019 2.51518 R15 2.18459 0.00013 -0.00008 0.00014 0.00006 2.18465 R16 2.04003 -0.00004 0.00015 -0.00026 -0.00010 2.03993 R17 2.03731 -0.00005 0.00011 -0.00021 -0.00010 2.03721 R18 2.95328 0.00001 -0.00023 0.00029 0.00006 2.95334 R19 2.05154 0.00004 0.00011 -0.00007 0.00003 2.05157 R20 2.06029 -0.00001 0.00012 -0.00015 -0.00003 2.06026 R21 2.95585 0.00013 -0.00101 0.00111 0.00010 2.95595 R22 2.81355 -0.00002 0.00015 -0.00003 0.00012 2.81367 R23 2.64721 -0.00007 0.00014 -0.00025 -0.00011 2.64710 R24 2.64037 0.00012 -0.00052 0.00069 0.00017 2.64054 R25 2.61719 0.00001 0.00019 -0.00018 0.00001 2.61720 R26 2.04354 -0.00006 0.00011 -0.00021 -0.00010 2.04344 R27 2.62851 0.00007 0.00001 0.00008 0.00008 2.62859 R28 2.63659 0.00011 -0.00052 0.00068 0.00015 2.63675 R29 2.05549 -0.00002 0.00004 -0.00010 -0.00006 2.05543 R30 2.58603 -0.00000 -0.00036 0.00024 -0.00012 2.58591 R31 2.59734 0.00011 -0.00002 0.00009 0.00007 2.59741 R32 2.04745 -0.00002 0.00009 -0.00010 -0.00001 2.04744 R33 2.67943 -0.00008 -0.00022 0.00017 -0.00005 2.67938 R34 2.04030 -0.00002 0.00004 -0.00008 -0.00004 2.04026 R35 2.78506 0.00006 -0.00006 0.00021 0.00014 2.78520 R36 2.65114 0.00006 -0.00009 0.00017 0.00008 2.65122 R37 2.65330 -0.00004 0.00001 -0.00002 -0.00001 2.65330 R38 2.62147 0.00005 -0.00004 0.00010 0.00006 2.62153 R39 2.04508 -0.00008 0.00018 -0.00033 -0.00015 2.04493 R40 2.64941 -0.00003 0.00000 -0.00003 -0.00003 2.64938 R41 2.04521 -0.00005 0.00013 -0.00021 -0.00008 2.04512 R42 2.65252 0.00005 -0.00006 0.00013 0.00007 2.65259 R43 2.70212 -0.00005 0.00008 -0.00017 -0.00009 2.70203 R44 2.61838 0.00002 0.00002 -0.00004 -0.00001 2.61837 R45 2.04565 -0.00005 0.00012 -0.00021 -0.00008 2.04557 R46 2.04399 -0.00002 0.00008 -0.00011 -0.00004 2.04395 A1 1.55072 0.00014 -0.00026 0.00058 0.00031 1.55104 A2 1.92500 0.00001 -0.00016 0.00020 0.00005 1.92505 A3 1.79632 -0.00014 0.00093 -0.00153 -0.00060 1.79572 A4 1.79308 -0.00007 0.00097 -0.00149 -0.00052 1.79256 A5 1.90869 0.00003 -0.00054 0.00072 0.00018 1.90888 A6 2.11744 -0.00000 0.00008 -0.00019 -0.00011 2.11733 A7 2.25703 -0.00003 0.00046 -0.00053 -0.00008 2.25695 A8 1.96670 0.00013 -0.00008 0.00054 0.00046 1.96716 A9 2.00219 0.00011 -0.00113 0.00181 0.00068 2.00287 A10 2.15488 -0.00007 0.00056 -0.00093 -0.00037 2.15451 A11 2.12609 -0.00004 0.00056 -0.00088 -0.00031 2.12578 A12 1.92449 0.00007 -0.00023 0.00049 0.00026 1.92474 A13 2.21310 -0.00000 0.00010 -0.00016 -0.00006 2.21304 A14 2.14559 -0.00006 0.00013 -0.00033 -0.00020 2.14539 A15 1.96529 -0.00003 0.00023 -0.00033 -0.00010 1.96519 A16 1.87952 -0.00002 -0.00032 0.00017 -0.00014 1.87938 A17 1.89925 0.00004 0.00056 -0.00033 0.00023 1.89948 A18 1.92807 0.00002 -0.00054 0.00061 0.00007 1.92814 A19 1.88111 0.00002 -0.00004 0.00020 0.00016 1.88126 A20 1.91013 -0.00003 0.00012 -0.00034 -0.00022 1.90991 A21 1.82687 0.00012 0.00051 -0.00025 0.00027 1.82713 A22 1.96052 0.00001 0.00011 0.00053 0.00064 1.96116 A23 1.94640 -0.00006 0.00012 -0.00021 -0.00009 1.94631 A24 1.95280 -0.00014 -0.00053 0.00018 -0.00035 1.95246 A25 1.91193 -0.00010 0.00026 -0.00096 -0.00069 1.91124 A26 1.86638 0.00015 -0.00046 0.00063 0.00017 1.86656 A27 2.09617 -0.00001 0.00113 -0.00078 0.00035 2.09652 A28 2.14500 0.00007 -0.00152 0.00146 -0.00006 2.14494 A29 2.04155 -0.00006 0.00036 -0.00066 -0.00030 2.04125 A30 2.06693 0.00013 -0.00006 0.00035 0.00028 2.06722 A31 2.14566 -0.00006 0.00027 -0.00025 0.00002 2.14567 A32 2.06965 -0.00006 -0.00025 -0.00002 -0.00028 2.06937 A33 2.05418 -0.00002 0.00016 -0.00024 -0.00009 2.05410 A34 2.08338 0.00013 -0.00022 0.00056 0.00034 2.08372 A35 2.14523 -0.00011 0.00006 -0.00034 -0.00028 2.14496 A36 2.08416 0.00007 -0.00084 0.00108 0.00024 2.08440 A37 2.06404 -0.00010 0.00064 -0.00099 -0.00035 2.06369 A38 2.13449 0.00003 0.00019 -0.00007 0.00012 2.13461 A39 2.03730 -0.00008 0.00143 -0.00177 -0.00034 2.03697 A40 2.02876 -0.00002 -0.00029 0.00004 -0.00025 2.02851 A41 2.06432 -0.00003 0.00134 -0.00148 -0.00014 2.06418 A42 2.18956 0.00005 -0.00098 0.00133 0.00034 2.18991 A43 2.23733 0.00023 -0.00031 0.00099 0.00068 2.23801 A44 2.03757 -0.00011 0.00004 -0.00049 -0.00045 2.03713 A45 2.00826 -0.00012 0.00027 -0.00051 -0.00024 2.00803 A46 1.95968 -0.00016 0.00013 -0.00063 -0.00050 1.95918 A47 2.19487 0.00021 -0.00027 0.00078 0.00052 2.19539 A48 2.12751 -0.00005 0.00015 -0.00020 -0.00004 2.12747 A49 1.95889 0.00001 -0.00008 0.00012 0.00003 1.95892 A50 2.09695 -0.00003 0.00020 -0.00022 -0.00002 2.09693 A51 2.22732 0.00002 -0.00011 0.00012 0.00000 2.22732 A52 1.98872 -0.00012 0.00032 -0.00061 -0.00029 1.98843 A53 2.11314 0.00005 -0.00030 0.00049 0.00019 2.11333 A54 2.18129 0.00007 -0.00001 0.00010 0.00010 2.18138 A55 2.11837 0.00000 0.00022 -0.00019 0.00004 2.11840 A56 2.08529 -0.00001 -0.00005 -0.00000 -0.00005 2.08524 A57 2.07952 0.00001 -0.00018 0.00019 0.00001 2.07954 A58 2.10545 0.00001 0.00009 -0.00006 0.00002 2.10547 A59 2.11089 0.00001 -0.00010 0.00018 0.00008 2.11097 A60 2.06682 -0.00002 0.00002 -0.00012 -0.00010 2.06672 A61 2.09003 -0.00005 0.00018 -0.00029 -0.00011 2.08992 A62 2.09718 0.00002 0.00003 -0.00000 0.00003 2.09720 A63 2.09598 0.00003 -0.00020 0.00029 0.00008 2.09606 A64 2.09570 0.00005 -0.00031 0.00043 0.00013 2.09583 A65 2.09349 -0.00011 0.00012 -0.00025 -0.00013 2.09335 A66 2.09400 0.00006 0.00019 -0.00018 0.00001 2.09400 A67 2.09004 -0.00001 0.00019 -0.00025 -0.00006 2.08998 A68 2.09469 0.00002 -0.00022 0.00030 0.00008 2.09477 A69 2.09845 -0.00001 0.00002 -0.00005 -0.00002 2.09843 A70 2.10562 -0.00001 0.00003 -0.00003 0.00001 2.10563 A71 2.08482 0.00002 -0.00024 0.00032 0.00007 2.08489 A72 2.09274 -0.00002 0.00021 -0.00029 -0.00008 2.09266 A73 3.13753 0.00043 0.00089 0.00403 0.00492 3.14245 A74 3.14195 -0.00002 -0.00008 -0.00100 -0.00108 3.14086 D1 -0.00950 0.00006 -0.00018 0.00167 0.00148 -0.00802 D2 3.08179 0.00003 0.00010 0.00082 0.00092 3.08271 D3 0.00437 -0.00007 0.00033 -0.00202 -0.00170 0.00267 D4 3.13872 -0.00002 -0.00010 -0.00041 -0.00052 3.13820 D5 -2.82416 0.00006 0.00167 0.00153 0.00320 -2.82096 D6 -0.70167 -0.00003 0.00142 0.00189 0.00331 -0.69837 D7 1.39327 0.00013 0.00099 0.00292 0.00391 1.39718 D8 0.00182 0.00002 -0.00008 0.00029 0.00021 0.00203 D9 3.13585 0.00001 -0.00017 0.00041 0.00024 3.13610 D10 -0.00209 -0.00001 0.00001 -0.00020 -0.00018 -0.00227 D11 -3.14125 0.00001 -0.00046 0.00069 0.00023 -3.14102 D12 -0.00058 0.00001 -0.00010 0.00012 0.00002 -0.00056 D13 -3.13499 0.00001 0.00022 -0.00009 0.00013 -3.13486 D14 -0.00078 -0.00002 0.00011 -0.00026 -0.00014 -0.00093 D15 -3.13496 -0.00001 0.00019 -0.00037 -0.00018 -3.13514 D16 0.00177 0.00000 0.00005 0.00006 0.00011 0.00188 D17 3.14104 -0.00001 0.00050 -0.00079 -0.00028 3.14076 D18 3.13543 -0.00000 -0.00030 0.00029 -0.00002 3.13542 D19 -0.00848 -0.00002 0.00015 -0.00056 -0.00041 -0.00889 D20 1.76344 -0.00003 -0.00125 -0.00026 -0.00151 1.76193 D21 -0.36641 -0.00003 -0.00049 -0.00094 -0.00143 -0.36785 D22 -2.43535 0.00000 -0.00077 -0.00044 -0.00121 -2.43657 D23 -1.36940 -0.00003 -0.00085 -0.00051 -0.00137 -1.37076 D24 2.78393 -0.00002 -0.00010 -0.00119 -0.00129 2.78264 D25 0.71500 0.00000 -0.00038 -0.00070 -0.00107 0.71393 D26 0.01227 -0.00004 -0.00002 -0.00081 -0.00083 0.01144 D27 -3.08125 -0.00001 -0.00028 -0.00003 -0.00031 -3.08156 D28 -0.00907 -0.00001 0.00028 -0.00076 -0.00048 -0.00955 D29 -3.14098 0.00000 0.00006 0.00006 0.00012 -3.14087 D30 1.14149 0.00006 0.00198 0.00188 0.00386 1.14535 D31 -0.98606 0.00005 0.00182 0.00128 0.00311 -0.98296 D32 -3.05268 0.00001 0.00255 0.00101 0.00356 -3.04912 D33 -3.03953 0.00002 0.00136 0.00230 0.00366 -3.03587 D34 1.11610 0.00001 0.00120 0.00171 0.00291 1.11901 D35 -0.95051 -0.00002 0.00192 0.00143 0.00335 -0.94716 D36 -0.95341 0.00001 0.00117 0.00236 0.00353 -0.94989 D37 -3.08096 0.00000 0.00101 0.00177 0.00277 -3.07819 D38 1.13561 -0.00003 0.00173 0.00149 0.00322 1.13883 D39 -0.02702 0.00003 0.00014 0.00121 0.00136 -0.02567 D40 -3.13513 0.00006 0.00124 0.00063 0.00187 -3.13326 D41 2.02188 0.00010 0.00051 0.00137 0.00189 2.02376 D42 -1.08623 0.00013 0.00161 0.00080 0.00240 -1.08383 D43 -2.16781 -0.00001 0.00024 0.00071 0.00095 -2.16686 D44 1.00727 0.00002 0.00133 0.00013 0.00146 1.00874 D45 0.11384 0.00002 0.00083 -0.00024 0.00059 0.11443 D46 -3.03388 0.00000 0.00127 -0.00118 0.00009 -3.03379 D47 -1.90023 -0.00004 -0.00003 0.00076 0.00073 -1.89950 D48 1.23523 -0.00006 0.00041 -0.00018 0.00023 1.23547 D49 2.26341 0.00010 0.00072 0.00071 0.00144 2.26485 D50 -0.88431 0.00008 0.00117 -0.00023 0.00094 -0.88337 D51 -3.12375 -0.00001 0.00044 -0.00054 -0.00009 -3.12384 D52 -0.02960 0.00003 -0.00091 0.00145 0.00055 -0.02905 D53 -0.01370 -0.00003 -0.00062 0.00005 -0.00057 -0.01428 D54 3.08045 -0.00000 -0.00197 0.00203 0.00006 3.08052 D55 0.04778 0.00009 -0.00239 0.00404 0.00166 0.04944 D56 -3.13005 0.00001 -0.00020 0.00036 0.00016 -3.12989 D57 -3.06131 0.00012 -0.00134 0.00349 0.00215 -3.05916 D58 0.04404 0.00004 0.00085 -0.00019 0.00065 0.04469 D59 3.13669 0.00002 0.00002 0.00076 0.00078 3.13747 D60 -0.03505 -0.00000 0.00018 -0.00023 -0.00004 -0.03509 D61 0.04043 -0.00000 0.00130 -0.00113 0.00017 0.04060 D62 -3.13130 -0.00003 0.00146 -0.00212 -0.00066 -3.13196 D63 -3.11556 0.00001 0.00021 -0.00039 -0.00017 -3.11574 D64 0.05902 -0.00002 0.00040 -0.00098 -0.00058 0.05845 D65 0.05665 0.00004 0.00004 0.00064 0.00067 0.05733 D66 -3.05195 0.00001 0.00023 0.00004 0.00027 -3.05168 D67 -0.02675 -0.00003 0.00014 -0.00076 -0.00062 -0.02737 D68 3.08046 -0.00001 -0.00005 -0.00016 -0.00021 3.08026 D69 3.08132 -0.00009 0.00159 -0.00317 -0.00157 3.07974 D70 -0.02336 -0.00001 -0.00060 0.00055 -0.00005 -0.02341 D71 0.05748 0.00002 -0.00012 0.00015 0.00003 0.05751 D72 -3.13894 -0.00002 0.00018 -0.00078 -0.00060 -3.13954 D73 -3.07807 0.00003 -0.00056 0.00107 0.00052 -3.07755 D74 0.00870 -0.00000 -0.00025 0.00014 -0.00011 0.00859 D75 0.00158 0.00006 -0.00042 0.00207 0.00165 0.00323 D76 3.13306 0.00004 -0.00019 0.00122 0.00103 3.13409 D77 -3.13210 0.00001 0.00005 0.00032 0.00036 -3.13174 D78 -0.00062 -0.00001 0.00027 -0.00053 -0.00026 -0.00088 D79 -3.02477 -0.00003 -0.00015 -0.00177 -0.00192 -3.02669 D80 0.11528 -0.00003 -0.00006 -0.00198 -0.00204 0.11324 D81 0.12762 -0.00001 -0.00040 -0.00085 -0.00125 0.12636 D82 -3.01552 -0.00001 -0.00031 -0.00107 -0.00138 -3.01689 D83 3.14119 -0.00001 0.00026 -0.00042 -0.00016 3.14103 D84 0.00769 -0.00001 0.00033 -0.00059 -0.00026 0.00743 D85 0.00113 -0.00000 0.00016 -0.00020 -0.00004 0.00109 D86 -3.13237 -0.00000 0.00024 -0.00037 -0.00014 -3.13251 D87 3.14064 0.00000 -0.00022 0.00035 0.00012 3.14076 D88 0.00186 0.00000 -0.00030 0.00045 0.00014 0.00200 D89 -0.00246 0.00000 -0.00013 0.00014 0.00000 -0.00246 D90 -3.14124 0.00000 -0.00021 0.00023 0.00002 -3.14121 D91 0.00055 0.00000 -0.00007 0.00013 0.00006 0.00061 D92 -3.13905 0.00000 -0.00002 0.00001 -0.00001 -3.13905 D93 3.13426 0.00000 -0.00015 0.00030 0.00015 3.13441 D94 -0.00534 0.00000 -0.00009 0.00018 0.00009 -0.00526 D95 -0.00095 -0.00000 -0.00005 0.00001 -0.00004 -0.00099 D96 3.14085 0.00000 -0.00004 0.00005 0.00001 3.14086 D97 3.13865 0.00000 -0.00010 0.00013 0.00003 3.13868 D98 -0.00274 0.00000 -0.00009 0.00017 0.00008 -0.00266 D99 -0.00036 -0.00000 0.00007 -0.00007 -0.00000 -0.00036 D100 3.14074 0.00000 0.00008 -0.00000 0.00008 3.14082 D101 3.14103 -0.00000 0.00006 -0.00012 -0.00005 3.14098 D102 -0.00106 0.00000 0.00007 -0.00005 0.00003 -0.00103 D103 0.00208 0.00000 0.00002 0.00000 0.00002 0.00209 D104 3.14084 -0.00000 0.00009 -0.00010 -0.00000 3.14084 D105 -3.13902 -0.00000 0.00001 -0.00007 -0.00006 -3.13908 D106 -0.00026 -0.00000 0.00008 -0.00017 -0.00008 -0.00034 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.023624 0.001800 NO RMS Displacement 0.004027 0.001200 NO Predicted change in Energy=-3.757805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.111311 5.350174 7.712136 2 9 0 -0.398802 7.468839 1.395543 3 9 0 2.912064 10.176754 4.792025 4 8 0 2.644550 5.925808 5.017941 5 1 0 1.710129 5.727856 4.875947 6 7 0 5.319957 6.027880 1.708626 7 7 0 4.968862 8.100025 2.541703 8 7 0 4.765889 7.157845 3.504677 9 7 0 1.847368 7.737888 8.744939 10 7 0 -0.000146 9.113745 16.005067 11 6 0 5.296813 7.373398 1.488946 12 6 0 4.979942 5.931182 2.983130 13 6 0 4.371776 7.528145 4.850253 14 6 0 2.842886 7.327732 5.104801 15 6 0 1.972020 8.117166 4.072728 16 6 0 1.143008 7.427103 3.178995 17 6 0 0.403156 8.159707 2.265743 18 6 0 0.416575 9.550021 2.224459 19 6 0 1.256034 10.253468 3.088956 20 6 0 2.002879 9.509715 3.961644 21 6 0 2.491604 7.846281 6.455588 22 6 0 2.145948 7.131549 7.577594 23 6 0 1.710274 5.513738 9.334040 24 6 0 1.610321 6.872182 9.727722 25 6 0 1.265109 7.335880 11.083484 26 6 0 1.147783 6.437733 12.154871 27 6 0 0.822732 6.891119 13.425014 28 6 0 0.608428 8.259639 13.641356 29 6 0 0.723746 9.166838 12.576443 30 6 0 1.050401 8.704523 11.311769 31 6 0 0.272312 8.731438 14.948609 32 1 0 5.532522 7.824962 0.537201 33 1 0 4.880220 5.024585 3.557866 34 1 0 1.087172 6.347819 3.142582 35 1 0 -0.257523 10.050924 1.533263 36 1 0 2.512797 8.921751 6.585197 37 1 0 1.555165 4.637378 9.945265 38 1 0 1.315206 5.378007 12.013594 39 1 0 0.736531 6.191815 14.246457 40 1 0 0.557369 10.223169 12.744433 41 1 0 1.139221 9.401293 10.489267 42 1 0 4.648853 8.566973 5.000876 43 1 0 4.912539 6.901956 5.560250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.119603 0.000000 3 F 5.697730 5.461750 0.000000 4 O 2.806133 4.976414 4.265342 0.000000 5 H 2.889214 4.426265 4.609163 0.965655 0.000000 6 N 6.840821 5.905810 5.702495 4.256735 4.811736 7 N 6.516184 5.524843 3.688790 4.032543 4.657814 8 N 5.293125 5.587414 3.769315 2.882354 3.641830 9 N 2.614866 7.689686 4.765204 4.220147 4.362127 10 N 9.348551 14.707237 11.633713 11.741988 11.757831 11 C 7.277977 5.697180 4.945317 4.645840 5.200374 12 C 5.561485 5.815128 5.056985 3.097506 3.783620 13 C 4.247780 5.890412 3.024777 2.361973 3.213420 14 C 3.353227 4.928189 2.866974 1.418546 1.973605 15 C 4.573941 3.634341 2.375494 2.479471 2.534276 16 C 5.079430 2.357884 3.645819 2.808957 2.467532 17 C 6.361954 1.370285 4.092089 4.193893 3.799374 18 C 7.115156 2.383959 3.634921 5.089434 4.828315 19 C 6.793201 3.655172 2.376713 4.937368 4.886789 20 C 5.601761 4.064249 1.400389 3.791028 3.901809 21 C 2.820299 5.839602 2.894016 2.403838 2.755665 22 C 1.786784 6.693823 4.197571 2.873019 3.075579 23 C 1.678737 8.443362 6.619510 4.435243 4.463232 24 C 2.574895 8.591727 6.080776 4.913989 4.985896 25 C 4.003132 9.830690 7.096864 6.378242 6.427853 26 C 4.674299 10.918711 8.444198 7.310140 7.335046 27 C 6.055734 12.105125 9.470438 8.656195 8.673361 28 C 6.773425 12.312587 9.343058 9.162742 9.189998 29 C 6.336698 11.364675 8.148977 8.445396 8.491006 30 C 5.033343 10.097457 6.938322 7.062212 7.121488 31 C 8.196426 13.628284 10.593084 10.588542 10.608833 32 H 8.325199 6.003680 5.522793 5.658993 6.150875 33 H 5.003082 6.206294 5.651693 2.818199 3.504484 34 H 4.788003 2.552832 4.551003 2.473962 1.943446 35 H 8.117074 2.589611 4.547707 6.130382 5.808107 36 H 3.766609 6.125427 2.224839 3.383685 3.710361 37 H 2.409200 9.215905 7.686465 5.208199 5.187595 38 H 4.374597 10.956842 8.816404 7.141876 7.157119 39 H 6.730210 12.964017 10.488039 9.427449 9.432370 40 H 7.175292 11.717418 8.293825 9.084179 9.135084 41 H 5.006893 9.423147 6.016883 6.654354 6.732714 42 H 4.913028 6.299455 2.377278 3.315611 4.088067 43 H 3.858175 6.773218 3.913614 2.527992 3.478824 6 7 8 9 10 6 N 0.000000 7 N 2.260768 0.000000 8 N 2.193083 1.362432 0.000000 9 N 8.030735 6.953776 6.026156 0.000000 10 N 15.563235 14.386829 13.520369 7.616807 0.000000 11 C 1.363530 1.320544 2.095595 8.042447 15.550059 12 C 1.322619 2.213337 1.350013 6.802621 14.300379 13 C 3.608277 2.452134 1.450180 4.645988 12.085433 14 C 4.399944 3.418433 2.507429 3.796035 11.405633 15 C 4.600302 3.365322 3.008103 4.689237 12.135210 16 C 4.643998 3.936512 3.647443 5.618935 12.986904 17 C 5.387949 4.574427 4.644580 6.651590 13.778311 18 C 6.059268 4.788157 5.126207 6.917199 13.793808 19 C 6.022988 4.326881 4.698382 6.218357 13.027006 20 C 5.310582 3.577781 3.657094 5.103279 12.215274 21 C 5.817200 4.638932 3.788692 2.380739 9.950268 22 C 6.762929 5.853801 4.842875 1.348885 8.919480 23 C 8.452284 7.965119 6.783903 2.304925 7.770983 24 C 8.875818 8.026597 6.983229 1.330977 6.857352 25 C 10.297603 9.341506 8.350178 2.443242 5.383647 26 C 11.256068 10.477446 9.403994 3.715840 4.827296 27 C 12.579506 11.708898 10.678610 4.865182 3.503408 28 C 13.021878 11.926490 11.011389 5.077608 2.585921 29 C 12.210146 10.947836 10.132715 4.240855 3.504611 30 C 10.844994 9.624646 8.783379 2.856249 4.826816 31 C 14.425155 13.281099 12.394837 6.477150 1.156069 32 H 2.155672 2.100333 3.136668 8.997494 16.478053 33 H 2.149339 3.240182 2.136984 6.592870 13.981131 34 H 4.480521 4.301023 3.784206 5.822077 13.201368 35 H 6.879239 5.669044 6.122993 7.860595 14.504401 36 H 6.327368 4.801805 4.204448 2.551238 9.751190 37 H 9.162390 8.857538 7.625135 3.337563 7.692727 38 H 11.074869 10.510723 9.352898 4.066490 5.622966 39 H 13.350351 12.591869 11.513243 5.821598 3.488993 40 H 12.730739 11.316568 10.605703 4.882281 3.489037 41 H 10.293597 8.917580 8.183537 2.512185 5.639582 42 H 4.211447 2.523486 2.058628 4.749074 11.958443 43 H 3.970518 3.248103 2.076624 4.498477 11.752475 11 12 13 14 15 11 C 0.000000 12 C 2.100709 0.000000 13 C 3.489703 2.531068 0.000000 14 C 4.370155 3.319465 1.562839 0.000000 15 C 4.275906 3.874706 2.590429 1.564222 0.000000 16 C 4.484779 4.122889 3.637067 2.570640 1.400787 17 C 5.016928 5.140811 4.777918 3.834673 2.393394 18 C 5.394015 5.873321 5.160077 4.372862 2.808661 19 C 5.213706 5.706212 4.498600 3.891229 2.458501 20 C 4.639837 4.756711 3.213708 2.602589 1.397313 21 C 5.723666 4.681602 2.492661 1.488931 2.453848 22 C 6.859889 5.530055 3.542596 2.576609 3.644967 23 C 8.824234 7.155352 5.589792 4.739182 5.876033 24 C 9.039849 7.597983 5.643192 4.806052 5.801704 25 C 10.407267 9.021580 6.967174 6.183373 7.089488 26 C 11.482678 9.953034 8.058572 7.305407 8.295837 27 C 12.756164 11.279930 9.302045 8.573074 9.502069 28 C 13.055553 11.752857 9.590692 8.873220 9.666351 29 C 12.126911 10.982547 8.699853 7.981134 8.658705 30 C 10.783866 9.617637 7.359795 6.605680 7.321072 31 C 14.430953 13.159632 10.964958 10.270287 11.025023 32 H 1.079484 3.142342 4.476365 5.323941 5.026182 33 H 3.157673 1.078047 2.862970 3.442125 4.276303 34 H 4.637608 3.918249 3.885606 2.809460 2.186027 35 H 6.166179 6.819489 6.228743 5.457490 3.893476 36 H 6.009984 5.291993 2.899650 2.200324 2.693009 37 H 9.643395 7.866026 6.499922 5.685624 6.838815 38 H 11.428167 9.761433 8.079552 7.339390 8.425660 39 H 13.599500 12.038979 10.163141 9.449704 10.427760 40 H 12.540714 11.543974 9.172291 8.483579 9.035206 41 H 10.119472 9.117835 6.764361 6.016195 6.596554 42 H 3.765385 3.335913 1.085644 2.192723 2.868662 43 H 4.116484 2.754722 1.090245 2.161523 3.512281 16 17 18 19 20 16 C 0.000000 17 C 1.384961 0.000000 18 C 2.438365 1.390992 0.000000 19 C 2.830056 2.406017 1.395308 0.000000 20 C 2.385202 2.694015 2.352828 1.368405 0.000000 21 C 3.567980 4.691977 5.011080 4.319189 3.037370 22 C 4.521163 5.684206 6.123381 5.539513 4.330270 23 C 6.470498 7.659669 8.277160 7.853181 6.701947 24 C 6.588789 7.667861 8.055731 7.458675 6.352821 25 C 7.905958 8.897989 9.170864 8.510281 7.482678 26 C 9.030240 10.065512 10.432358 9.836787 8.791885 27 C 10.265026 11.238980 11.518991 10.877832 9.889649 28 C 10.509039 11.377904 11.491190 10.758620 9.859209 29 C 9.566320 10.364730 10.363626 9.564335 8.715991 30 C 8.233006 9.085501 9.148541 8.369956 7.455192 31 C 11.873635 12.696420 12.751270 11.997318 11.149617 32 H 5.138599 5.423126 5.656464 5.540527 5.198421 33 H 4.458968 5.616286 6.494742 6.379328 5.344018 34 H 1.081341 2.125950 3.398051 3.909666 3.392193 35 H 3.399170 2.133009 1.087687 2.179922 3.361452 36 H 3.963900 4.867132 4.879027 3.946723 2.736557 37 H 7.330406 8.526956 9.221784 8.867859 7.729414 38 H 9.070754 10.177931 10.678970 10.169699 9.076221 39 H 11.143602 12.145832 12.486327 11.885148 10.880693 40 H 9.982913 10.681039 10.542428 9.680769 8.929495 41 H 7.572154 8.349232 8.297674 7.450131 6.585402 42 H 4.112116 5.066829 5.156264 4.243928 2.994986 43 H 4.489490 5.724530 6.193016 5.541657 4.221620 21 22 23 24 25 21 C 0.000000 22 C 1.374488 0.000000 23 C 3.786386 2.427391 0.000000 24 C 3.525959 2.230968 1.417866 0.000000 25 C 4.814792 3.620620 2.564941 1.473865 0.000000 26 C 6.022599 4.735946 3.021134 2.508733 1.402963 27 C 7.229825 6.000085 4.406923 3.780294 2.424102 28 C 7.439925 6.356553 5.225611 4.271459 2.797726 29 C 6.506463 5.581537 4.983127 3.763864 2.423718 30 C 5.137718 4.197444 3.811555 2.485999 1.404065 31 C 8.822707 7.771873 6.629080 5.701295 4.227578 32 H 6.653941 7.843267 9.865886 10.037784 11.387453 33 H 4.697260 5.298468 6.606968 7.223086 8.662912 34 H 3.897925 4.626507 6.278383 6.626666 8.004114 35 H 6.053712 7.129752 9.236363 8.985677 10.044729 36 H 1.083459 2.079484 4.451375 3.858842 4.930142 37 H 4.832373 3.489381 1.079658 2.246044 2.943057 38 H 6.194168 4.841811 2.711920 2.746791 2.168151 39 H 8.155684 6.880646 5.053692 4.652459 3.404802 40 H 6.995744 6.227192 5.927791 4.630159 3.405303 41 H 4.529633 3.826628 4.095575 2.682963 2.152876 42 H 2.699872 3.868391 6.060841 5.869247 7.068482 43 H 2.748510 3.431678 5.140344 5.317269 6.633110 26 27 28 29 30 26 C 0.000000 27 C 1.387256 0.000000 28 C 2.412443 1.401990 0.000000 29 C 2.793841 2.430796 1.403691 0.000000 30 C 2.420463 2.793934 2.412517 1.385583 0.000000 31 C 3.719207 2.451750 1.429852 2.453678 3.719240 32 H 12.494823 13.753177 14.005517 13.033353 11.702749 33 H 9.478216 10.830871 11.418869 10.759613 9.398536 34 H 9.012941 10.300170 10.682158 9.852749 8.502412 35 H 11.307015 12.351722 12.270472 11.121885 9.957040 36 H 6.249391 7.332318 7.338556 6.257460 4.952401 37 H 2.879166 4.210042 5.261005 5.303806 4.320161 38 H 1.082131 2.127003 3.384220 3.875805 3.410042 39 H 2.145771 1.082232 2.158345 3.411726 3.876159 40 H 3.876300 3.411183 2.159289 1.082468 2.145202 41 H 3.399559 3.875532 3.394228 2.141002 1.081613 42 H 8.244441 9.402860 9.543447 8.553100 7.266027 43 H 7.607754 8.864601 9.255968 8.479542 7.158584 31 32 33 34 35 31 C 0.000000 32 H 15.368154 0.000000 33 H 12.834431 4.170374 0.000000 34 H 12.071781 5.360140 4.038641 0.000000 35 H 13.490488 6.282648 7.467229 4.255713 0.000000 36 H 8.660407 6.848352 5.473329 4.528700 5.871264 37 H 6.590940 10.700081 7.211435 7.030016 10.166322 38 H 4.576837 12.469199 9.183331 8.926779 11.582183 39 H 2.675482 14.615485 11.522959 11.110505 13.323144 40 H 2.676735 13.398509 11.406372 10.367958 11.242066 41 H 4.591945 10.992249 9.010826 7.956142 9.087515 42 H 10.869156 4.610406 3.832013 4.589496 6.188617 43 H 10.631086 5.144642 2.745016 4.559125 7.270637 36 37 38 39 40 36 H 0.000000 37 H 5.528379 0.000000 38 H 6.592408 2.209999 0.000000 39 H 8.324817 4.646147 2.445982 0.000000 40 H 6.591933 6.327084 4.958229 4.305809 0.000000 41 H 4.166346 4.812882 4.305969 4.957760 2.469778 42 H 2.683034 7.032752 8.394100 10.316414 8.913242 43 H 3.299825 5.968972 7.543797 9.664033 9.033850 41 42 43 41 H 0.000000 42 H 6.567804 0.000000 43 H 6.691773 1.776151 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): 0.3071327 0.0580016 0.0547471 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 2788.5262482096 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.39D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-20410.chk" B after Tr= 0.002115 -0.002138 0.001733 Rot= 1.000000 0.000055 -0.000006 -0.000070 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= 37978092. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 904 537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1740 550. Error on total polarization charges = 0.02550 SCF Done: E(RB3LYP) = -1755.13407060 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 -0.000054651 0.000041516 0.000038722 2 9 0.000019175 -0.000017508 -0.000012719 3 9 -0.000070596 -0.000046504 -0.000066009 4 8 -0.000035550 -0.000077040 0.000086825 5 1 0.000016051 0.000002875 -0.000034358 6 7 -0.000002167 0.000056522 -0.000045776 7 7 0.000034887 -0.000149481 -0.000070390 8 7 0.000004042 -0.000049300 0.000041010 9 7 0.000029130 0.000049775 -0.000140513 10 7 0.000014584 0.000012017 0.000062009 11 6 0.000026844 0.000150559 -0.000174639 12 6 -0.000039310 0.000005349 0.000161613 13 6 -0.000039033 0.000003975 0.000041616 14 6 -0.000076063 0.000076646 0.000079213 15 6 -0.000010245 -0.000082083 -0.000009891 16 6 0.000078134 0.000090822 0.000050021 17 6 -0.000089134 -0.000047216 -0.000088861 18 6 0.000019486 0.000032124 0.000046035 19 6 -0.000014618 0.000058987 0.000036400 20 6 0.000138720 0.000097155 0.000023400 21 6 0.000048480 -0.000098021 -0.000101322 22 6 0.000005172 -0.000043110 0.000100672 23 6 0.000072045 0.000063171 -0.000083568 24 6 -0.000064057 -0.000118664 0.000109740 25 6 -0.000002784 0.000063049 0.000001292 26 6 0.000010816 -0.000053033 -0.000049112 27 6 -0.000012655 0.000005159 0.000070693 28 6 0.000029073 -0.000037663 -0.000004038 29 6 -0.000011047 0.000057784 0.000027563 30 6 0.000031524 -0.000048469 -0.000033281 31 6 -0.000029849 -0.000015893 -0.000078515 32 1 0.000005078 -0.000003968 -0.000017105 33 1 0.000000544 0.000019105 0.000030175 34 1 -0.000025823 0.000005595 0.000016922 35 1 -0.000022264 -0.000023089 -0.000008054 36 1 -0.000006156 0.000009735 0.000014541 37 1 -0.000001036 -0.000014712 -0.000022494 38 1 -0.000012144 0.000019780 0.000002307 39 1 0.000003699 0.000007275 -0.000016934 40 1 0.000010217 -0.000021760 -0.000004347 41 1 -0.000003038 0.000003794 0.000010778 42 1 0.000041153 -0.000000946 0.000002277 43 1 -0.000016632 0.000015690 0.000008104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174639 RMS 0.000055994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164351 RMS 0.000036046 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= -3.55D-06 DEPred=-3.76D-06 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 6.8554D-01 4.6296D-02 Trust test= 9.44D-01 RLast= 1.54D-02 DXMaxT set to 4.08D-01 ITU= 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00287 0.00614 0.00785 0.01038 0.01086 Eigenvalues --- 0.01186 0.01451 0.01513 0.01609 0.01703 Eigenvalues --- 0.01741 0.01757 0.01779 0.01970 0.02048 Eigenvalues --- 0.02055 0.02108 0.02114 0.02121 0.02138 Eigenvalues --- 0.02149 0.02156 0.02157 0.02187 0.02189 Eigenvalues --- 0.02192 0.02204 0.02247 0.02286 0.02307 Eigenvalues --- 0.02395 0.02450 0.02480 0.02500 0.03239 Eigenvalues --- 0.04163 0.04734 0.05447 0.06866 0.07138 Eigenvalues --- 0.07700 0.08694 0.09441 0.12130 0.12843 Eigenvalues --- 0.15823 0.15910 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16011 0.16017 0.16050 Eigenvalues --- 0.16137 0.17390 0.19818 0.21949 0.22043 Eigenvalues --- 0.22127 0.22927 0.23039 0.23238 0.23614 Eigenvalues --- 0.23766 0.23994 0.24532 0.24830 0.24942 Eigenvalues --- 0.24997 0.25011 0.25247 0.25379 0.25787 Eigenvalues --- 0.26063 0.26543 0.27102 0.31853 0.32936 Eigenvalues --- 0.33450 0.34596 0.35039 0.35160 0.35255 Eigenvalues --- 0.35464 0.35533 0.35546 0.35556 0.35696 Eigenvalues --- 0.35818 0.36032 0.36078 0.36313 0.37170 Eigenvalues --- 0.38909 0.40575 0.41007 0.41426 0.41670 Eigenvalues --- 0.42191 0.43415 0.43780 0.45140 0.45216 Eigenvalues --- 0.45507 0.46042 0.46420 0.46622 0.47493 Eigenvalues --- 0.48060 0.48772 0.49370 0.51056 0.51603 Eigenvalues --- 0.52782 0.53405 0.53952 0.54237 0.54851 Eigenvalues --- 0.59895 0.65238 1.30670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.95446926D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20379 -0.03637 -0.08214 -0.10266 -0.04354 RFO-DIIS coefs: 0.06093 Iteration 1 RMS(Cart)= 0.00340629 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37653 -0.00006 -0.00009 0.00003 -0.00006 3.37647 R2 3.17235 -0.00009 -0.00050 0.00023 -0.00027 3.17209 R3 2.58946 0.00001 0.00019 -0.00022 -0.00003 2.58943 R4 2.64635 -0.00011 0.00026 -0.00030 -0.00004 2.64631 R5 1.82482 -0.00001 -0.00002 -0.00002 -0.00004 1.82479 R6 2.68066 0.00007 0.00008 0.00029 0.00036 2.68103 R7 2.57670 0.00003 0.00006 0.00002 0.00009 2.57678 R8 2.49939 0.00016 -0.00012 0.00022 0.00010 2.49949 R9 2.57462 0.00010 -0.00022 0.00028 0.00006 2.57468 R10 2.49547 -0.00001 -0.00001 -0.00002 -0.00002 2.49544 R11 2.55115 -0.00010 0.00001 -0.00010 -0.00010 2.55106 R12 2.74044 0.00007 0.00002 0.00007 0.00008 2.74052 R13 2.54902 -0.00007 0.00003 -0.00013 -0.00010 2.54892 R14 2.51518 0.00009 -0.00004 0.00022 0.00018 2.51536 R15 2.18465 0.00006 0.00005 0.00001 0.00005 2.18471 R16 2.03993 0.00001 -0.00012 0.00010 -0.00001 2.03992 R17 2.03721 0.00000 -0.00007 0.00004 -0.00003 2.03718 R18 2.95334 0.00004 0.00014 -0.00001 0.00013 2.95346 R19 2.05157 0.00001 -0.00007 0.00009 0.00003 2.05160 R20 2.06026 -0.00001 -0.00008 0.00005 -0.00003 2.06023 R21 2.95595 0.00002 0.00032 -0.00035 -0.00002 2.95593 R22 2.81367 -0.00013 0.00018 -0.00034 -0.00016 2.81351 R23 2.64710 -0.00005 -0.00016 0.00001 -0.00015 2.64696 R24 2.64054 0.00007 0.00039 -0.00020 0.00020 2.64074 R25 2.61720 0.00002 -0.00009 0.00014 0.00005 2.61725 R26 2.04344 -0.00000 -0.00005 0.00002 -0.00003 2.04341 R27 2.62859 0.00003 0.00006 0.00003 0.00009 2.62869 R28 2.63675 0.00006 0.00024 -0.00015 0.00009 2.63684 R29 2.05543 0.00001 -0.00006 0.00005 -0.00002 2.05541 R30 2.58591 0.00004 -0.00003 -0.00005 -0.00008 2.58583 R31 2.59741 -0.00001 -0.00009 0.00006 -0.00003 2.59738 R32 2.04744 0.00001 -0.00007 0.00009 0.00002 2.04746 R33 2.67938 -0.00002 0.00015 -0.00021 -0.00006 2.67932 R34 2.04026 -0.00000 -0.00004 0.00002 -0.00002 2.04024 R35 2.78520 -0.00001 0.00008 -0.00005 0.00004 2.78524 R36 2.65122 0.00001 0.00006 -0.00002 0.00003 2.65125 R37 2.65330 -0.00003 0.00006 -0.00009 -0.00003 2.65326 R38 2.62153 0.00004 -0.00001 0.00008 0.00007 2.62161 R39 2.04493 -0.00002 -0.00012 0.00002 -0.00010 2.04483 R40 2.64938 -0.00001 0.00002 -0.00004 -0.00002 2.64935 R41 2.04512 -0.00002 -0.00008 0.00002 -0.00007 2.04506 R42 2.65259 0.00001 0.00006 -0.00001 0.00004 2.65264 R43 2.70203 -0.00001 -0.00009 0.00003 -0.00006 2.70197 R44 2.61837 0.00002 -0.00007 0.00008 0.00001 2.61838 R45 2.04557 -0.00002 -0.00007 0.00001 -0.00007 2.04550 R46 2.04395 -0.00000 -0.00006 0.00004 -0.00002 2.04393 A1 1.55104 -0.00000 0.00011 -0.00007 0.00004 1.55108 A2 1.92505 0.00001 0.00003 -0.00002 0.00001 1.92506 A3 1.79572 0.00008 -0.00064 0.00068 0.00004 1.79576 A4 1.79256 0.00014 -0.00069 0.00088 0.00019 1.79275 A5 1.90888 -0.00005 0.00035 -0.00046 -0.00011 1.90877 A6 2.11733 0.00011 -0.00012 0.00039 0.00027 2.11760 A7 2.25695 -0.00005 -0.00023 0.00007 -0.00016 2.25679 A8 1.96716 -0.00003 0.00010 -0.00001 0.00009 1.96725 A9 2.00287 -0.00015 0.00081 -0.00098 -0.00017 2.00270 A10 2.15451 0.00006 -0.00039 0.00041 0.00002 2.15454 A11 2.12578 0.00009 -0.00042 0.00057 0.00015 2.12592 A12 1.92474 -0.00002 0.00018 -0.00012 0.00005 1.92480 A13 2.21304 0.00005 -0.00008 0.00024 0.00016 2.21320 A14 2.14539 -0.00003 -0.00010 -0.00011 -0.00021 2.14518 A15 1.96519 0.00001 -0.00016 0.00021 0.00005 1.96524 A16 1.87938 -0.00001 0.00036 -0.00029 0.00007 1.87944 A17 1.89948 0.00000 -0.00043 0.00040 -0.00003 1.89944 A18 1.92814 0.00002 0.00041 -0.00011 0.00030 1.92844 A19 1.88126 -0.00002 -0.00011 -0.00006 -0.00017 1.88109 A20 1.90991 -0.00001 -0.00008 -0.00015 -0.00023 1.90968 A21 1.82713 0.00003 -0.00043 0.00053 0.00010 1.82723 A22 1.96116 0.00001 -0.00004 0.00040 0.00037 1.96153 A23 1.94631 -0.00005 -0.00027 -0.00029 -0.00056 1.94576 A24 1.95246 -0.00003 0.00052 -0.00049 0.00003 1.95249 A25 1.91124 -0.00001 -0.00017 -0.00008 -0.00026 1.91098 A26 1.86656 0.00004 0.00037 -0.00009 0.00028 1.86684 A27 2.09652 -0.00005 -0.00050 0.00061 0.00012 2.09664 A28 2.14494 0.00006 0.00084 -0.00075 0.00010 2.14504 A29 2.04125 -0.00001 -0.00032 0.00012 -0.00020 2.04105 A30 2.06722 0.00007 0.00007 0.00025 0.00032 2.06754 A31 2.14567 -0.00003 -0.00010 0.00007 -0.00003 2.14565 A32 2.06937 -0.00004 0.00004 -0.00032 -0.00027 2.06910 A33 2.05410 0.00000 -0.00017 0.00014 -0.00003 2.05407 A34 2.08372 0.00005 0.00020 0.00011 0.00031 2.08403 A35 2.14496 -0.00006 -0.00003 -0.00026 -0.00029 2.14466 A36 2.08440 0.00003 0.00043 -0.00032 0.00011 2.08451 A37 2.06369 -0.00005 -0.00032 0.00002 -0.00030 2.06340 A38 2.13461 0.00002 -0.00011 0.00030 0.00019 2.13480 A39 2.03697 -0.00001 -0.00080 0.00075 -0.00005 2.03691 A40 2.02851 0.00001 0.00011 -0.00016 -0.00005 2.02846 A41 2.06418 0.00000 -0.00085 0.00084 -0.00001 2.06417 A42 2.18991 -0.00001 0.00069 -0.00062 0.00007 2.18998 A43 2.23801 -0.00006 0.00019 -0.00022 -0.00002 2.23799 A44 2.03713 0.00005 -0.00010 0.00011 0.00001 2.03713 A45 2.00803 0.00002 -0.00010 0.00011 0.00002 2.00804 A46 1.95918 0.00004 -0.00013 0.00006 -0.00007 1.95911 A47 2.19539 -0.00006 0.00017 -0.00017 -0.00000 2.19539 A48 2.12747 0.00002 -0.00007 0.00017 0.00010 2.12757 A49 1.95892 0.00003 0.00009 0.00003 0.00013 1.95904 A50 2.09693 -0.00004 -0.00006 -0.00009 -0.00015 2.09678 A51 2.22732 0.00001 -0.00003 0.00005 0.00002 2.22734 A52 1.98843 -0.00004 -0.00017 -0.00002 -0.00019 1.98824 A53 2.11333 -0.00001 0.00022 -0.00017 0.00005 2.11337 A54 2.18138 0.00004 -0.00005 0.00020 0.00015 2.18153 A55 2.11840 -0.00002 -0.00011 0.00008 -0.00002 2.11838 A56 2.08524 0.00000 0.00002 -0.00003 -0.00001 2.08523 A57 2.07954 0.00002 0.00009 -0.00006 0.00003 2.07957 A58 2.10547 -0.00001 -0.00004 0.00004 -0.00001 2.10546 A59 2.11097 0.00001 0.00010 -0.00004 0.00005 2.11102 A60 2.06672 0.00000 -0.00005 0.00001 -0.00004 2.06667 A61 2.08992 -0.00001 -0.00011 0.00004 -0.00007 2.08985 A62 2.09720 0.00000 -0.00003 0.00004 0.00001 2.09721 A63 2.09606 0.00001 0.00014 -0.00008 0.00006 2.09612 A64 2.09583 0.00002 0.00019 -0.00010 0.00009 2.09592 A65 2.09335 -0.00000 -0.00008 0.00004 -0.00004 2.09332 A66 2.09400 -0.00002 -0.00011 0.00006 -0.00005 2.09395 A67 2.08998 -0.00001 -0.00012 0.00006 -0.00006 2.08993 A68 2.09477 0.00001 0.00015 -0.00008 0.00006 2.09483 A69 2.09843 0.00000 -0.00002 0.00002 -0.00000 2.09842 A70 2.10563 0.00000 -0.00001 0.00002 0.00001 2.10564 A71 2.08489 0.00001 0.00013 -0.00007 0.00006 2.08495 A72 2.09266 -0.00001 -0.00012 0.00005 -0.00007 2.09259 A73 3.14245 -0.00002 -0.00048 0.00034 -0.00014 3.14231 A74 3.14086 0.00005 -0.00024 0.00199 0.00175 3.14261 D1 -0.00802 -0.00001 0.00130 -0.00147 -0.00017 -0.00819 D2 3.08271 0.00000 0.00068 -0.00030 0.00038 3.08309 D3 0.00267 0.00001 -0.00145 0.00156 0.00011 0.00278 D4 3.13820 0.00000 -0.00027 0.00025 -0.00001 3.13819 D5 -2.82096 0.00002 0.00130 0.00154 0.00284 -2.81812 D6 -0.69837 0.00001 0.00163 0.00152 0.00315 -0.69522 D7 1.39718 0.00004 0.00190 0.00148 0.00338 1.40056 D8 0.00203 0.00000 0.00033 -0.00021 0.00013 0.00215 D9 3.13610 -0.00000 0.00007 -0.00010 -0.00003 3.13606 D10 -0.00227 0.00000 -0.00013 0.00020 0.00007 -0.00220 D11 -3.14102 0.00000 0.00022 -0.00002 0.00020 -3.14082 D12 -0.00056 0.00001 0.00028 0.00001 0.00029 -0.00027 D13 -3.13486 0.00001 0.00009 0.00029 0.00039 -3.13447 D14 -0.00093 -0.00001 -0.00038 0.00012 -0.00026 -0.00119 D15 -3.13514 -0.00000 -0.00013 0.00003 -0.00010 -3.13524 D16 0.00188 -0.00001 -0.00010 -0.00014 -0.00023 0.00165 D17 3.14076 -0.00001 -0.00043 0.00007 -0.00036 3.14041 D18 3.13542 -0.00001 0.00011 -0.00045 -0.00034 3.13508 D19 -0.00889 -0.00001 -0.00022 -0.00024 -0.00046 -0.00935 D20 1.76193 0.00001 0.00031 -0.00136 -0.00105 1.76088 D21 -0.36785 -0.00002 -0.00035 -0.00115 -0.00150 -0.36935 D22 -2.43657 -0.00001 -0.00022 -0.00103 -0.00125 -2.43782 D23 -1.37076 0.00001 0.00008 -0.00101 -0.00093 -1.37169 D24 2.78264 -0.00002 -0.00058 -0.00080 -0.00138 2.78126 D25 0.71393 -0.00001 -0.00045 -0.00068 -0.00113 0.71279 D26 0.01144 0.00001 -0.00076 0.00095 0.00019 0.01163 D27 -3.08156 -0.00001 -0.00018 -0.00016 -0.00034 -3.08190 D28 -0.00955 0.00000 -0.00036 0.00025 -0.00011 -0.00965 D29 -3.14087 -0.00001 0.00014 -0.00047 -0.00033 -3.14120 D30 1.14535 0.00001 -0.00138 -0.00064 -0.00202 1.14332 D31 -0.98296 -0.00001 -0.00135 -0.00120 -0.00255 -0.98550 D32 -3.04912 -0.00004 -0.00202 -0.00073 -0.00275 -3.05188 D33 -3.03587 0.00002 -0.00074 -0.00095 -0.00170 -3.03757 D34 1.11901 0.00000 -0.00072 -0.00150 -0.00222 1.11679 D35 -0.94716 -0.00003 -0.00139 -0.00104 -0.00242 -0.94958 D36 -0.94989 0.00001 -0.00067 -0.00123 -0.00190 -0.95179 D37 -3.07819 -0.00001 -0.00064 -0.00178 -0.00242 -3.08061 D38 1.13883 -0.00004 -0.00131 -0.00131 -0.00263 1.13620 D39 -0.02567 -0.00001 -0.00089 0.00124 0.00035 -0.02532 D40 -3.13326 -0.00001 -0.00161 0.00161 0.00001 -3.13325 D41 2.02376 0.00002 -0.00112 0.00185 0.00074 2.02450 D42 -1.08383 0.00001 -0.00183 0.00222 0.00040 -1.08343 D43 -2.16686 0.00002 -0.00079 0.00141 0.00062 -2.16624 D44 1.00874 0.00002 -0.00150 0.00178 0.00028 1.00901 D45 0.11443 -0.00002 -0.00016 -0.00096 -0.00112 0.11331 D46 -3.03379 -0.00002 -0.00066 -0.00050 -0.00116 -3.03494 D47 -1.89950 -0.00002 0.00063 -0.00139 -0.00076 -1.90026 D48 1.23547 -0.00002 0.00013 -0.00093 -0.00080 1.23467 D49 2.26485 -0.00001 -0.00012 -0.00070 -0.00082 2.26403 D50 -0.88337 -0.00001 -0.00062 -0.00024 -0.00086 -0.88422 D51 -3.12384 -0.00002 -0.00025 -0.00038 -0.00063 -3.12447 D52 -0.02905 -0.00000 0.00037 -0.00045 -0.00009 -0.02914 D53 -0.01428 -0.00001 0.00044 -0.00075 -0.00031 -0.01458 D54 3.08052 0.00001 0.00105 -0.00082 0.00024 3.08075 D55 0.04944 0.00001 0.00148 -0.00076 0.00071 0.05015 D56 -3.12989 0.00003 -0.00007 0.00132 0.00125 -3.12865 D57 -3.05916 0.00000 0.00079 -0.00041 0.00038 -3.05878 D58 0.04469 0.00003 -0.00076 0.00167 0.00091 0.04560 D59 3.13747 -0.00001 0.00007 -0.00010 -0.00003 3.13744 D60 -0.03509 -0.00001 0.00003 -0.00046 -0.00043 -0.03552 D61 0.04060 -0.00002 -0.00051 -0.00004 -0.00055 0.04005 D62 -3.13196 -0.00003 -0.00056 -0.00040 -0.00096 -3.13292 D63 -3.11574 0.00001 -0.00025 0.00049 0.00024 -3.11550 D64 0.05845 0.00001 -0.00038 0.00049 0.00011 0.05856 D65 0.05733 0.00002 -0.00020 0.00086 0.00066 0.05798 D66 -3.05168 0.00001 -0.00033 0.00086 0.00053 -3.05115 D67 -0.02737 0.00000 -0.00008 -0.00003 -0.00011 -0.02747 D68 3.08026 0.00000 0.00005 -0.00003 0.00002 3.08027 D69 3.07974 0.00000 -0.00098 0.00082 -0.00016 3.07958 D70 -0.02341 -0.00002 0.00057 -0.00127 -0.00070 -0.02411 D71 0.05751 -0.00003 0.00010 -0.00132 -0.00122 0.05628 D72 -3.13954 -0.00001 -0.00057 -0.00005 -0.00062 -3.14016 D73 -3.07755 -0.00003 0.00059 -0.00177 -0.00119 -3.07874 D74 0.00859 -0.00001 -0.00008 -0.00050 -0.00059 0.00800 D75 0.00323 -0.00001 0.00138 -0.00141 -0.00003 0.00320 D76 3.13409 -0.00000 0.00086 -0.00066 0.00021 3.13429 D77 -3.13174 -0.00000 0.00008 0.00002 0.00011 -3.13163 D78 -0.00088 0.00001 -0.00044 0.00078 0.00034 -0.00054 D79 -3.02669 -0.00001 -0.00099 -0.00101 -0.00200 -3.02869 D80 0.11324 -0.00001 -0.00100 -0.00115 -0.00215 0.11109 D81 0.12636 -0.00002 -0.00044 -0.00182 -0.00226 0.12411 D82 -3.01689 -0.00003 -0.00044 -0.00196 -0.00240 -3.01929 D83 3.14103 -0.00000 -0.00010 -0.00003 -0.00013 3.14090 D84 0.00743 -0.00001 -0.00017 -0.00011 -0.00028 0.00715 D85 0.00109 0.00000 -0.00009 0.00011 0.00002 0.00111 D86 -3.13251 -0.00000 -0.00017 0.00004 -0.00013 -3.13264 D87 3.14076 0.00000 0.00008 0.00004 0.00013 3.14088 D88 0.00200 0.00000 0.00010 0.00002 0.00012 0.00213 D89 -0.00246 0.00000 0.00008 -0.00010 -0.00002 -0.00247 D90 -3.14121 0.00000 0.00010 -0.00012 -0.00002 -3.14123 D91 0.00061 0.00000 0.00005 -0.00004 0.00002 0.00063 D92 -3.13905 -0.00000 -0.00001 -0.00004 -0.00005 -3.13910 D93 3.13441 0.00000 0.00012 0.00004 0.00016 3.13457 D94 -0.00526 0.00000 0.00006 0.00004 0.00010 -0.00516 D95 -0.00099 -0.00000 0.00001 -0.00006 -0.00005 -0.00104 D96 3.14086 -0.00000 -0.00001 -0.00007 -0.00008 3.14078 D97 3.13868 0.00000 0.00007 -0.00006 0.00001 3.13869 D98 -0.00266 -0.00000 0.00005 -0.00007 -0.00002 -0.00268 D99 -0.00036 0.00000 -0.00002 0.00008 0.00006 -0.00030 D100 3.14082 0.00000 -0.00001 0.00011 0.00010 3.14091 D101 3.14098 0.00000 -0.00000 0.00008 0.00008 3.14106 D102 -0.00103 0.00000 0.00001 0.00011 0.00013 -0.00091 D103 0.00209 -0.00000 -0.00002 0.00000 -0.00002 0.00207 D104 3.14084 -0.00000 -0.00004 0.00003 -0.00002 3.14082 D105 -3.13908 -0.00000 -0.00003 -0.00003 -0.00006 -3.13914 D106 -0.00034 -0.00000 -0.00005 -0.00000 -0.00006 -0.00040 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.014714 0.001800 NO RMS Displacement 0.003407 0.001200 NO Predicted change in Energy=-9.563198D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109308 5.351406 7.710368 2 9 0 -0.400048 7.466943 1.396005 3 9 0 2.910353 10.178791 4.789901 4 8 0 2.645896 5.927373 5.018302 5 1 0 1.712107 5.728497 4.873603 6 7 0 5.324066 6.024348 1.713142 7 7 0 4.968273 8.098125 2.539882 8 7 0 4.767142 7.158464 3.505742 9 7 0 1.847025 7.738602 8.744449 10 7 0 0.003742 9.111755 16.006227 11 6 0 5.297851 7.369164 1.489265 12 6 0 4.984157 5.930780 2.987964 13 6 0 4.371650 7.531677 4.850154 14 6 0 2.842836 7.329737 5.104357 15 6 0 1.971394 8.118171 4.072023 16 6 0 1.142620 7.427390 3.178750 17 6 0 0.401532 8.158947 2.265623 18 6 0 0.413307 9.549333 2.224572 19 6 0 1.252706 10.253755 3.088414 20 6 0 2.001101 9.510806 3.960392 21 6 0 2.491138 7.847873 6.455100 22 6 0 2.145336 7.132794 7.576823 23 6 0 1.708434 5.514292 9.332234 24 6 0 1.609350 6.872493 9.726853 25 6 0 1.264703 7.335677 11.082956 26 6 0 1.144433 6.436671 12.153318 27 6 0 0.820104 6.889586 13.423856 28 6 0 0.609518 8.258462 13.641510 29 6 0 0.727843 9.166544 12.577647 30 6 0 1.053739 8.704654 11.312615 31 6 0 0.274077 8.729782 14.949073 32 1 0 5.532628 7.818323 0.536161 33 1 0 4.886601 5.025844 3.565652 34 1 0 1.087359 6.348075 3.142764 35 1 0 -0.262007 10.049285 1.533888 36 1 0 2.512136 8.923325 6.584986 37 1 0 1.552669 4.637598 9.942797 38 1 0 1.308815 5.376665 12.010975 39 1 0 0.731574 6.189654 14.244471 40 1 0 0.564421 10.223131 12.746691 41 1 0 1.144849 9.402095 10.490948 42 1 0 4.647539 8.571163 4.998497 43 1 0 4.912722 6.907950 5.562053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.116427 0.000000 3 F 5.698635 5.461813 0.000000 4 O 2.804797 4.976855 4.265755 0.000000 5 H 2.889152 4.424599 4.609547 0.965636 0.000000 6 N 6.837707 5.911610 5.705423 4.255124 4.808564 7 N 6.515525 5.525008 3.691448 4.030902 4.654462 8 N 5.292298 5.589812 3.770823 2.881511 3.639930 9 N 2.614731 7.689133 4.766932 4.219351 4.363734 10 N 9.348525 14.708060 11.635846 11.741200 11.760113 11 C 7.276007 5.699501 4.948571 4.643892 5.196451 12 C 5.558914 5.820979 5.058976 3.096732 3.781913 13 C 4.248834 5.891047 3.024274 2.362264 3.213282 14 C 3.353081 4.928183 2.867150 1.418738 1.973770 15 C 4.572916 3.634406 2.375530 2.479918 2.533832 16 C 5.077377 2.357873 3.645669 2.809598 2.466390 17 C 6.359563 1.370268 4.092180 4.194561 3.798191 18 C 7.112873 2.384201 3.634882 5.089988 4.827322 19 C 6.791852 3.655429 2.376652 4.937918 4.886298 20 C 5.601307 4.064354 1.400367 3.791561 3.901710 21 C 2.820255 5.839393 2.895135 2.403469 2.756770 22 C 1.786750 6.692768 4.198843 2.872217 3.076871 23 C 1.678596 8.440514 6.620797 4.433902 4.463776 24 C 2.574854 8.590348 6.082574 4.913058 4.987316 25 C 4.003129 9.829834 7.098873 6.377386 6.429562 26 C 4.674248 10.916348 8.446410 7.309052 7.336077 27 C 6.055741 12.103360 9.472761 8.655213 8.674712 28 C 6.773388 12.312518 9.345185 9.161906 9.191986 29 C 6.336729 11.366173 8.150889 8.444813 8.493600 30 C 5.033357 10.098741 6.940165 7.061631 7.124032 31 C 8.196362 13.628457 10.595204 10.587693 10.610878 32 H 8.323102 6.004951 5.526521 5.656721 6.146312 33 H 4.999801 6.214095 5.653070 2.818457 3.504550 34 H 4.785471 2.552530 4.550907 2.474605 1.941646 35 H 8.114314 2.589702 4.547775 6.130840 5.806895 36 H 3.766611 6.125960 2.226455 3.383507 3.711577 37 H 2.408964 9.212271 7.687682 5.206661 5.187698 38 H 4.374546 10.952947 8.818687 7.140626 7.157409 39 H 6.730179 12.961292 10.490433 9.426326 9.433307 40 H 7.175300 11.720275 8.295534 9.083726 9.138076 41 H 5.006984 9.426001 6.018488 6.654074 6.735850 42 H 4.915658 6.298839 2.376088 3.316111 4.088167 43 H 3.859692 6.774507 3.912045 2.528972 3.479801 6 7 8 9 10 6 N 0.000000 7 N 2.260673 0.000000 8 N 2.193126 1.362462 0.000000 9 N 8.029182 6.954718 6.025586 0.000000 10 N 15.560534 14.388067 13.519151 7.616867 0.000000 11 C 1.363575 1.320532 2.095764 8.042536 15.550126 12 C 1.322673 2.213236 1.349962 6.800510 14.296794 13 C 3.608321 2.452383 1.450223 4.645652 12.084421 14 C 4.400100 3.418250 2.507560 3.795929 11.405561 15 C 4.603132 3.365879 3.009638 4.689468 12.136066 16 C 4.647690 3.936199 3.649165 5.618723 12.987621 17 C 5.393801 4.575374 4.647302 6.651416 13.779343 18 C 6.066517 4.790944 5.129672 6.916870 13.794681 19 C 6.029530 4.330481 4.701729 6.218516 13.028199 20 C 5.314849 3.580171 3.659399 5.104082 12.216826 21 C 5.816949 4.639801 3.788693 2.380744 9.950304 22 C 6.761341 5.854196 4.842337 1.348830 8.919505 23 C 8.448877 7.964848 6.782847 2.304832 7.771093 24 C 8.873445 8.027272 6.982524 1.331071 6.857318 25 C 10.295214 9.342477 8.349410 2.443371 5.383593 26 C 11.253294 10.478566 9.403488 3.716053 4.827231 27 C 12.576770 11.710199 10.678033 4.865413 3.503302 28 C 13.019377 11.927723 11.010432 5.077685 2.585916 29 C 12.208036 10.948950 10.131524 4.240872 3.504637 30 C 10.842952 9.625606 8.782217 2.856228 4.826823 31 C 14.422608 13.282413 12.393808 6.477188 1.156097 32 H 2.155720 2.100400 3.136844 8.998111 16.479213 33 H 2.149460 3.240029 2.136803 6.589235 13.975152 34 H 4.483113 4.299725 3.785405 5.821472 13.201547 35 H 6.887413 5.672290 6.126777 7.859991 14.505108 36 H 6.328182 4.803793 4.204941 2.551318 9.751273 37 H 9.158260 8.856904 7.623862 3.337500 7.693013 38 H 11.071906 10.511878 9.352744 4.066768 5.622824 39 H 13.347378 12.593223 11.512806 5.821830 3.488868 40 H 12.728834 11.317620 10.604253 4.882202 3.489139 41 H 10.291983 8.918428 8.182175 2.512075 5.639568 42 H 4.211593 2.524167 2.058723 4.750599 11.959399 43 H 3.970400 3.248556 2.076623 4.496235 11.748856 11 12 13 14 15 11 C 0.000000 12 C 2.100822 0.000000 13 C 3.489963 2.530966 0.000000 14 C 4.370074 3.319858 1.562905 0.000000 15 C 4.277496 3.877706 2.590500 1.564209 0.000000 16 C 4.485945 4.127184 3.637458 2.570648 1.400708 17 C 5.020004 5.146549 4.778609 3.834836 2.393578 18 C 5.399314 5.879572 5.160726 4.372914 2.808725 19 C 5.219325 5.711561 4.499028 3.891326 2.458601 20 C 4.643454 4.760339 3.213741 2.602736 1.397418 21 C 5.724188 4.680964 2.492420 1.488846 2.454028 22 C 6.859489 5.528234 3.542641 2.576506 3.644839 23 C 8.822508 7.152174 5.590313 4.738951 5.875301 24 C 9.039335 7.595312 5.643316 4.806041 5.801715 25 C 10.407032 9.018701 6.967019 6.183380 7.089774 26 C 11.482268 9.950031 8.059167 7.305477 8.295700 27 C 12.755967 11.276812 9.302372 8.573170 9.502193 28 C 13.055588 11.749621 9.590088 8.873174 9.666926 29 C 12.127151 10.979454 8.698521 7.981048 8.659743 30 C 10.783981 9.614696 7.358519 6.605583 7.322037 31 C 14.431079 13.156268 10.964202 10.270203 11.025659 32 H 1.079477 3.142447 4.476669 5.323730 5.027386 33 H 3.157793 1.078031 2.862572 3.442748 4.279875 34 H 4.637341 3.922134 3.886214 2.809485 2.185928 35 H 6.172282 6.826321 6.229506 5.457493 3.893508 36 H 6.011822 5.291954 2.898986 2.200260 2.693633 37 H 9.641060 7.862387 6.500565 5.685301 6.837814 38 H 11.427548 9.758581 8.080989 7.339556 8.425071 39 H 13.599170 12.035798 10.163875 9.449809 10.427609 40 H 12.541138 11.540845 9.170290 8.483406 9.036609 41 H 10.119810 9.115102 6.762342 6.016078 6.598048 42 H 3.765955 3.335742 1.085657 2.193011 2.867979 43 H 4.116873 2.754251 1.090226 2.161440 3.512298 16 17 18 19 20 16 C 0.000000 17 C 1.384987 0.000000 18 C 2.438236 1.391042 0.000000 19 C 2.829951 2.406180 1.395358 0.000000 20 C 2.385074 2.694139 2.352795 1.368361 0.000000 21 C 3.567882 4.692009 5.010960 4.319324 3.037936 22 C 4.520539 5.683546 6.122596 5.539224 4.330626 23 C 6.468807 7.657623 8.275130 7.852101 6.701826 24 C 6.588126 7.667056 8.054826 7.458485 6.353443 25 C 7.905681 8.897651 9.170393 8.510465 7.483608 26 C 9.029087 10.064028 10.430878 9.836379 8.792510 27 C 10.264281 11.238001 11.517974 10.877782 9.890537 28 C 10.509245 11.378223 11.491358 10.759308 9.860472 29 C 9.567444 10.366271 10.364923 9.565723 8.717614 30 C 8.234019 9.086871 9.149654 8.371188 7.456713 31 C 11.873967 12.696929 12.751626 11.998143 11.150952 32 H 5.138898 5.425422 5.661675 5.546445 5.202070 33 H 4.464808 5.623367 6.501600 6.384669 5.347599 34 H 1.081327 2.125792 3.397863 3.909556 3.392095 35 H 3.398953 2.132861 1.087678 2.180071 3.361478 36 H 3.964321 4.867836 4.879568 3.947433 2.737661 37 H 7.328261 8.524319 9.219234 8.866440 7.729064 38 H 9.068699 10.175271 10.676459 10.168640 9.076468 39 H 11.142313 12.144128 12.484659 11.884700 10.881362 40 H 9.984788 10.683641 10.544754 9.682820 8.931434 41 H 7.574148 8.351881 8.299989 7.452145 6.587348 42 H 4.111466 5.066271 5.155598 4.243162 2.994032 43 H 4.490392 5.725582 6.193579 5.541572 4.221104 21 22 23 24 25 21 C 0.000000 22 C 1.374474 0.000000 23 C 3.786308 2.427324 0.000000 24 C 3.526086 2.231068 1.417833 0.000000 25 C 4.814929 3.620724 2.565028 1.473885 0.000000 26 C 6.022856 4.736106 3.021158 2.508749 1.402980 27 C 7.230092 6.000266 4.407032 3.780349 2.424145 28 C 7.439997 6.356594 5.225700 4.271430 2.797677 29 C 6.506434 5.581547 4.983292 3.763875 2.423715 30 C 5.137669 4.197436 3.811685 2.485993 1.404047 31 C 8.822737 7.771875 6.629149 5.701233 4.227496 32 H 6.654725 7.843125 9.864275 10.037704 11.387845 33 H 4.695849 5.295589 6.602484 7.218787 8.658137 34 H 3.897636 4.625579 6.276183 6.625535 8.003340 35 H 6.053457 7.128694 9.233796 8.984356 10.043863 36 H 1.083470 2.079491 4.451383 3.859049 4.930359 37 H 4.832248 3.489282 1.079649 2.246019 2.943216 38 H 6.194554 4.842051 2.711879 2.746823 2.168155 39 H 8.155982 6.880826 5.053754 4.652486 3.404816 40 H 6.995585 6.227119 5.927937 4.630127 3.405260 41 H 4.529478 3.826595 4.095761 2.683000 2.152887 42 H 2.700908 3.870102 6.063339 5.871407 7.070406 43 H 2.746827 3.430493 5.140430 5.315928 6.631091 26 27 28 29 30 26 C 0.000000 27 C 1.387295 0.000000 28 C 2.412420 1.401978 0.000000 29 C 2.793887 2.430868 1.403715 0.000000 30 C 2.420487 2.793994 2.412503 1.385589 0.000000 31 C 3.719156 2.451683 1.429820 2.453635 3.719184 32 H 12.494941 13.753658 14.006458 13.034609 11.703759 33 H 9.473239 10.825623 11.413420 10.754382 9.393610 34 H 9.011171 10.298812 10.681834 9.853428 8.503003 35 H 11.304925 12.350142 12.270334 11.123113 9.958047 36 H 6.249830 7.332749 7.338700 6.257383 4.952294 37 H 2.879189 4.210211 5.261242 5.304161 4.320449 38 H 1.082079 2.126970 3.384141 3.875800 3.410027 39 H 2.145784 1.082197 2.158339 3.411771 3.876183 40 H 3.876310 3.411224 2.159318 1.082432 2.145175 41 H 3.399590 3.875579 3.394188 2.140956 1.081601 42 H 8.247380 9.405511 9.544897 8.553480 7.266451 43 H 7.607029 8.863285 9.253057 8.475437 7.154639 31 32 33 34 35 31 C 0.000000 32 H 15.369292 0.000000 33 H 12.828749 4.170504 0.000000 34 H 12.071573 5.358770 4.044918 0.000000 35 H 13.490576 6.288914 7.474703 4.255376 0.000000 36 H 8.660503 6.850743 5.472186 4.528884 5.871733 37 H 6.591173 10.697751 7.206511 7.027282 10.163127 38 H 4.576734 12.468907 9.178622 8.924004 11.578868 39 H 2.675446 14.615759 11.517633 11.108536 13.320768 40 H 2.676728 13.400120 11.401075 10.369423 11.244561 41 H 4.591854 10.993576 9.006221 7.957773 9.089940 42 H 10.870432 4.611137 3.831381 4.589199 6.188052 43 H 10.627899 5.145157 2.743834 4.560682 7.271307 36 37 38 39 40 36 H 0.000000 37 H 5.528374 0.000000 38 H 6.593036 2.209762 0.000000 39 H 8.325326 4.646232 2.445948 0.000000 40 H 6.591639 6.327451 4.958188 4.305835 0.000000 41 H 4.165961 4.813234 4.305979 4.957772 2.469691 42 H 2.683451 7.035428 8.398020 10.319612 8.912652 43 H 3.297111 5.969537 7.544639 9.663454 9.028686 41 42 43 41 H 0.000000 42 H 6.567062 0.000000 43 H 6.686676 1.776005 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): 0.3069190 0.0580059 0.0547508 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 2788.4371984331 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.40D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-20410.chk" B after Tr= -0.000276 -0.000270 0.000056 Rot= 1.000000 0.000004 -0.000020 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2381 1517. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3351 1320. Error on total polarization charges = 0.02550 SCF Done: E(RB3LYP) = -1755.13407151 A.U. after 12 cycles NFock= 12 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 -0.000005123 0.000010601 -0.000020899 2 9 0.000023395 0.000013305 -0.000010133 3 9 -0.000065601 -0.000046990 -0.000040660 4 8 -0.000011473 0.000036122 0.000018300 5 1 0.000009632 0.000006515 -0.000028850 6 7 -0.000007887 0.000043462 -0.000013229 7 7 -0.000027599 -0.000058303 -0.000045054 8 7 0.000028019 -0.000022570 0.000002256 9 7 0.000005769 0.000064698 -0.000034124 10 7 -0.000033048 -0.000010542 -0.000010421 11 6 0.000031045 0.000069558 -0.000070789 12 6 -0.000034315 -0.000004485 0.000102228 13 6 -0.000002830 -0.000017758 0.000024864 14 6 -0.000046910 -0.000011242 0.000065746 15 6 -0.000004936 -0.000024004 -0.000020944 16 6 0.000031854 0.000016955 0.000034740 17 6 -0.000047918 0.000007712 -0.000002371 18 6 0.000012190 -0.000022826 0.000001940 19 6 -0.000041016 0.000035270 -0.000024540 20 6 0.000137081 0.000034989 0.000092570 21 6 0.000021464 -0.000014610 -0.000093958 22 6 -0.000021611 -0.000068309 0.000088197 23 6 0.000035732 0.000028085 -0.000025958 24 6 -0.000038452 -0.000037598 0.000035220 25 6 0.000012695 0.000033878 -0.000018907 26 6 0.000002405 -0.000005669 -0.000019972 27 6 -0.000008495 0.000012611 0.000001273 28 6 -0.000023508 -0.000018005 -0.000021651 29 6 -0.000008035 0.000000943 0.000017769 30 6 0.000022851 -0.000027241 -0.000013762 31 6 0.000069668 0.000016471 0.000031002 32 1 0.000005782 0.000003296 -0.000014707 33 1 -0.000002786 -0.000006421 0.000006570 34 1 -0.000017798 -0.000018932 0.000001352 35 1 -0.000018134 0.000009685 -0.000006127 36 1 0.000006909 0.000017082 0.000020446 37 1 -0.000002229 -0.000017226 -0.000008343 38 1 -0.000002661 -0.000011589 -0.000006250 39 1 -0.000000432 -0.000005225 0.000001509 40 1 0.000002765 -0.000001388 0.000004368 41 1 0.000002434 0.000003253 0.000000545 42 1 0.000002276 -0.000003865 0.000006660 43 1 0.000008830 -0.000009695 -0.000005909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137081 RMS 0.000033108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091199 RMS 0.000019533 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= -9.12D-07 DEPred=-9.56D-07 R= 9.54D-01 Trust test= 9.54D-01 RLast= 1.14D-02 DXMaxT set to 4.08D-01 ITU= 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00312 0.00349 0.00772 0.01037 0.01083 Eigenvalues --- 0.01193 0.01443 0.01513 0.01608 0.01716 Eigenvalues --- 0.01755 0.01773 0.01896 0.01972 0.02047 Eigenvalues --- 0.02052 0.02084 0.02116 0.02120 0.02128 Eigenvalues --- 0.02155 0.02157 0.02169 0.02188 0.02191 Eigenvalues --- 0.02193 0.02246 0.02285 0.02293 0.02385 Eigenvalues --- 0.02440 0.02475 0.02500 0.02663 0.03314 Eigenvalues --- 0.04169 0.04845 0.05458 0.06879 0.07470 Eigenvalues --- 0.07791 0.08677 0.09427 0.12090 0.12961 Eigenvalues --- 0.15718 0.15880 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16012 0.16030 0.16086 Eigenvalues --- 0.16188 0.17554 0.20075 0.21434 0.22042 Eigenvalues --- 0.22125 0.22985 0.23121 0.23287 0.23623 Eigenvalues --- 0.23880 0.23988 0.24507 0.24898 0.24959 Eigenvalues --- 0.25009 0.25095 0.25302 0.25764 0.25991 Eigenvalues --- 0.26446 0.26810 0.27116 0.31800 0.32871 Eigenvalues --- 0.33426 0.34599 0.34927 0.35153 0.35277 Eigenvalues --- 0.35350 0.35528 0.35544 0.35592 0.35695 Eigenvalues --- 0.35893 0.36042 0.36083 0.36405 0.36937 Eigenvalues --- 0.38727 0.40995 0.41390 0.41738 0.42146 Eigenvalues --- 0.42297 0.43581 0.43686 0.44983 0.45328 Eigenvalues --- 0.45401 0.46050 0.46423 0.46734 0.47550 Eigenvalues --- 0.48081 0.48744 0.49503 0.50893 0.52021 Eigenvalues --- 0.52814 0.53412 0.54227 0.54499 0.55043 Eigenvalues --- 0.59703 0.64239 1.30848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.25784335D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52133 -0.05589 -0.28991 -0.11508 -0.07821 RFO-DIIS coefs: 0.00786 0.00990 Iteration 1 RMS(Cart)= 0.00298930 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37647 -0.00003 0.00004 -0.00009 -0.00004 3.37643 R2 3.17209 -0.00002 -0.00042 0.00023 -0.00020 3.17189 R3 2.58943 -0.00001 0.00003 -0.00011 -0.00008 2.58935 R4 2.64631 -0.00009 0.00024 -0.00032 -0.00009 2.64622 R5 1.82479 -0.00001 -0.00005 0.00001 -0.00004 1.82475 R6 2.68103 -0.00004 0.00045 -0.00020 0.00025 2.68128 R7 2.57678 0.00001 0.00010 -0.00001 0.00009 2.57687 R8 2.49949 0.00008 -0.00010 0.00017 0.00008 2.49957 R9 2.57468 0.00005 -0.00014 0.00020 0.00006 2.57474 R10 2.49544 -0.00001 -0.00003 -0.00001 -0.00004 2.49541 R11 2.55106 -0.00005 0.00001 -0.00009 -0.00008 2.55098 R12 2.74052 0.00002 -0.00001 0.00004 0.00003 2.74056 R13 2.54892 -0.00003 -0.00004 -0.00007 -0.00011 2.54881 R14 2.51536 0.00000 0.00012 -0.00000 0.00012 2.51548 R15 2.18471 -0.00000 0.00007 -0.00003 0.00003 2.18474 R16 2.03992 0.00001 -0.00010 0.00010 -0.00000 2.03991 R17 2.03718 0.00001 -0.00008 0.00007 -0.00001 2.03717 R18 2.95346 0.00001 0.00014 -0.00003 0.00011 2.95357 R19 2.05160 -0.00000 0.00000 0.00001 0.00001 2.05161 R20 2.06023 0.00001 -0.00005 0.00004 -0.00001 2.06022 R21 2.95593 -0.00003 0.00004 -0.00019 -0.00015 2.95578 R22 2.81351 -0.00007 0.00012 -0.00027 -0.00015 2.81336 R23 2.64696 -0.00001 -0.00018 0.00004 -0.00014 2.64682 R24 2.64074 0.00000 0.00033 -0.00015 0.00018 2.64092 R25 2.61725 0.00002 0.00001 0.00005 0.00006 2.61731 R26 2.04341 0.00002 -0.00006 0.00009 0.00003 2.04344 R27 2.62869 -0.00001 0.00010 -0.00004 0.00006 2.62875 R28 2.63684 0.00002 0.00017 -0.00012 0.00005 2.63690 R29 2.05541 0.00002 -0.00007 0.00008 0.00001 2.05543 R30 2.58583 0.00006 -0.00019 0.00013 -0.00005 2.58577 R31 2.59738 -0.00000 -0.00006 0.00003 -0.00003 2.59735 R32 2.04746 0.00002 -0.00003 0.00007 0.00004 2.04750 R33 2.67932 0.00001 0.00001 -0.00005 -0.00003 2.67928 R34 2.04024 0.00001 -0.00004 0.00004 0.00000 2.04024 R35 2.78524 -0.00004 0.00012 -0.00015 -0.00002 2.78522 R36 2.65125 -0.00001 0.00007 -0.00006 0.00001 2.65126 R37 2.65326 -0.00002 0.00002 -0.00005 -0.00003 2.65323 R38 2.62161 0.00001 0.00005 0.00000 0.00006 2.62166 R39 2.04483 0.00001 -0.00015 0.00010 -0.00005 2.04478 R40 2.64935 -0.00000 -0.00001 -0.00000 -0.00002 2.64934 R41 2.04506 0.00000 -0.00009 0.00005 -0.00004 2.04502 R42 2.65264 -0.00001 0.00007 -0.00005 0.00003 2.65266 R43 2.70197 0.00001 -0.00011 0.00008 -0.00003 2.70194 R44 2.61838 0.00002 -0.00004 0.00005 0.00001 2.61840 R45 2.04550 0.00000 -0.00009 0.00005 -0.00004 2.04546 R46 2.04393 0.00000 -0.00005 0.00004 -0.00001 2.04392 A1 1.55108 -0.00003 0.00017 -0.00023 -0.00006 1.55102 A2 1.92506 -0.00000 0.00002 -0.00005 -0.00004 1.92503 A3 1.79576 0.00005 -0.00051 0.00058 0.00007 1.79583 A4 1.79275 0.00006 -0.00043 0.00055 0.00012 1.79287 A5 1.90877 -0.00001 0.00017 -0.00020 -0.00003 1.90874 A6 2.11760 0.00003 -0.00000 0.00019 0.00018 2.11778 A7 2.25679 -0.00002 -0.00016 0.00001 -0.00016 2.25664 A8 1.96725 -0.00005 0.00029 -0.00031 -0.00002 1.96722 A9 2.00270 -0.00007 0.00056 -0.00070 -0.00014 2.00255 A10 2.15454 0.00003 -0.00031 0.00033 0.00002 2.15455 A11 2.12592 0.00004 -0.00025 0.00038 0.00013 2.12605 A12 1.92480 -0.00003 0.00021 -0.00023 -0.00002 1.92478 A13 2.21320 0.00002 0.00001 0.00012 0.00013 2.21333 A14 2.14518 0.00001 -0.00022 0.00011 -0.00011 2.14507 A15 1.96524 -0.00001 -0.00009 0.00007 -0.00002 1.96522 A16 1.87944 0.00000 0.00012 -0.00007 0.00005 1.87949 A17 1.89944 -0.00000 -0.00007 0.00004 -0.00003 1.89941 A18 1.92844 -0.00001 0.00032 -0.00019 0.00013 1.92857 A19 1.88109 0.00002 -0.00007 0.00010 0.00002 1.88112 A20 1.90968 -0.00000 -0.00023 0.00007 -0.00015 1.90953 A21 1.82723 0.00000 -0.00003 0.00008 0.00005 1.82728 A22 1.96153 -0.00002 0.00051 -0.00038 0.00013 1.96166 A23 1.94576 0.00002 -0.00059 0.00028 -0.00031 1.94544 A24 1.95249 0.00001 0.00013 -0.00005 0.00008 1.95257 A25 1.91098 -0.00001 -0.00047 0.00029 -0.00019 1.91079 A26 1.86684 -0.00001 0.00041 -0.00019 0.00022 1.86706 A27 2.09664 -0.00002 0.00012 -0.00005 0.00007 2.09671 A28 2.14504 0.00000 0.00028 -0.00021 0.00007 2.14511 A29 2.04105 0.00002 -0.00039 0.00026 -0.00013 2.04092 A30 2.06754 0.00000 0.00032 -0.00008 0.00025 2.06779 A31 2.14565 0.00001 0.00000 0.00003 0.00004 2.14569 A32 2.06910 -0.00001 -0.00030 0.00003 -0.00027 2.06883 A33 2.05407 0.00001 -0.00012 0.00011 -0.00001 2.05406 A34 2.08403 -0.00000 0.00037 -0.00014 0.00023 2.08426 A35 2.14466 -0.00000 -0.00026 0.00005 -0.00022 2.14444 A36 2.08451 0.00001 0.00027 -0.00021 0.00006 2.08457 A37 2.06340 -0.00001 -0.00037 0.00017 -0.00020 2.06319 A38 2.13480 0.00000 0.00011 0.00003 0.00014 2.13494 A39 2.03691 -0.00000 -0.00041 0.00043 0.00002 2.03694 A40 2.02846 0.00001 -0.00012 0.00012 -0.00000 2.02846 A41 2.06417 0.00002 -0.00037 0.00040 0.00003 2.06420 A42 2.18998 -0.00003 0.00045 -0.00046 -0.00001 2.18997 A43 2.23799 -0.00001 0.00026 -0.00023 0.00003 2.23802 A44 2.03713 0.00002 -0.00021 0.00024 0.00003 2.03716 A45 2.00804 -0.00001 -0.00005 -0.00001 -0.00006 2.00799 A46 1.95911 0.00006 -0.00031 0.00038 0.00007 1.95917 A47 2.19539 -0.00003 0.00025 -0.00028 -0.00003 2.19536 A48 2.12757 -0.00003 0.00007 -0.00009 -0.00002 2.12755 A49 1.95904 0.00002 0.00011 0.00002 0.00014 1.95918 A50 2.09678 -0.00002 -0.00007 -0.00009 -0.00016 2.09662 A51 2.22734 0.00001 -0.00004 0.00006 0.00002 2.22737 A52 1.98824 0.00000 -0.00027 0.00015 -0.00013 1.98811 A53 2.11337 -0.00003 0.00020 -0.00023 -0.00003 2.11334 A54 2.18153 0.00003 0.00007 0.00009 0.00016 2.18169 A55 2.11838 -0.00002 -0.00001 -0.00003 -0.00005 2.11833 A56 2.08523 0.00001 -0.00003 0.00004 0.00001 2.08525 A57 2.07957 0.00001 0.00004 -0.00000 0.00004 2.07961 A58 2.10546 -0.00001 -0.00001 -0.00001 -0.00002 2.10544 A59 2.11102 0.00000 0.00010 -0.00006 0.00004 2.11106 A60 2.06667 0.00001 -0.00009 0.00007 -0.00002 2.06665 A61 2.08985 0.00000 -0.00011 0.00007 -0.00004 2.08982 A62 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09722 A63 2.09612 -0.00000 0.00011 -0.00007 0.00004 2.09615 A64 2.09592 0.00000 0.00015 -0.00009 0.00006 2.09598 A65 2.09332 0.00000 -0.00008 0.00006 -0.00002 2.09330 A66 2.09395 -0.00001 -0.00007 0.00003 -0.00004 2.09391 A67 2.08993 -0.00000 -0.00009 0.00005 -0.00004 2.08988 A68 2.09483 -0.00000 0.00011 -0.00008 0.00004 2.09487 A69 2.09842 0.00000 -0.00002 0.00003 0.00001 2.09843 A70 2.10564 -0.00000 0.00001 -0.00001 0.00000 2.10564 A71 2.08495 0.00000 0.00009 -0.00004 0.00005 2.08500 A72 2.09259 -0.00000 -0.00010 0.00005 -0.00005 2.09254 A73 3.14231 -0.00000 0.00028 -0.00021 0.00007 3.14237 A74 3.14261 -0.00007 0.00045 -0.00281 -0.00236 3.14025 D1 -0.00819 -0.00000 -0.00003 0.00005 0.00001 -0.00818 D2 3.08309 0.00000 0.00021 0.00025 0.00046 3.08355 D3 0.00278 0.00000 -0.00015 0.00013 -0.00002 0.00276 D4 3.13819 0.00000 -0.00001 -0.00005 -0.00006 3.13813 D5 -2.81812 0.00002 0.00369 -0.00003 0.00366 -2.81445 D6 -0.69522 0.00002 0.00412 -0.00025 0.00387 -0.69135 D7 1.40056 0.00001 0.00458 -0.00056 0.00402 1.40458 D8 0.00215 -0.00001 0.00003 -0.00017 -0.00013 0.00202 D9 3.13606 -0.00000 0.00016 -0.00012 0.00004 3.13611 D10 -0.00220 -0.00000 -0.00001 -0.00004 -0.00005 -0.00225 D11 -3.14082 0.00000 0.00034 -0.00011 0.00024 -3.14058 D12 -0.00027 -0.00001 0.00003 -0.00030 -0.00027 -0.00054 D13 -3.13447 -0.00001 0.00016 -0.00006 0.00010 -3.13437 D14 -0.00119 0.00001 -0.00004 0.00029 0.00025 -0.00094 D15 -3.13524 0.00001 -0.00017 0.00024 0.00008 -3.13516 D16 0.00165 0.00001 -0.00001 0.00023 0.00021 0.00186 D17 3.14041 0.00000 -0.00035 0.00028 -0.00007 3.14034 D18 3.13508 0.00000 -0.00015 -0.00005 -0.00020 3.13488 D19 -0.00935 -0.00000 -0.00049 0.00001 -0.00048 -0.00983 D20 1.76088 -0.00002 -0.00132 -0.00044 -0.00176 1.75912 D21 -0.36935 -0.00001 -0.00175 -0.00019 -0.00194 -0.37129 D22 -2.43782 -0.00001 -0.00151 -0.00026 -0.00177 -2.43959 D23 -1.37169 -0.00001 -0.00117 -0.00014 -0.00131 -1.37300 D24 2.78126 -0.00000 -0.00160 0.00011 -0.00149 2.77977 D25 0.71279 0.00000 -0.00136 0.00005 -0.00132 0.71148 D26 0.01163 -0.00000 0.00022 -0.00022 -0.00000 0.01162 D27 -3.08190 -0.00000 -0.00002 -0.00041 -0.00043 -3.08232 D28 -0.00965 0.00000 -0.00034 0.00033 -0.00001 -0.00967 D29 -3.14120 -0.00000 -0.00031 0.00001 -0.00030 -3.14150 D30 1.14332 -0.00001 0.00067 -0.00021 0.00046 1.14378 D31 -0.98550 0.00001 -0.00000 0.00023 0.00022 -0.98528 D32 -3.05188 0.00001 -0.00028 0.00031 0.00003 -3.05185 D33 -3.03757 -0.00001 0.00099 -0.00039 0.00060 -3.03697 D34 1.11679 0.00000 0.00032 0.00005 0.00036 1.11715 D35 -0.94958 0.00001 0.00004 0.00013 0.00017 -0.94942 D36 -0.95179 -0.00001 0.00086 -0.00035 0.00050 -0.95128 D37 -3.08061 0.00001 0.00018 0.00008 0.00027 -3.08035 D38 1.13620 0.00001 -0.00009 0.00016 0.00007 1.13627 D39 -0.02532 0.00000 -0.00020 0.00018 -0.00002 -0.02534 D40 -3.13325 -0.00000 -0.00037 -0.00018 -0.00054 -3.13379 D41 2.02450 0.00000 0.00019 0.00000 0.00019 2.02469 D42 -1.08343 -0.00000 0.00002 -0.00036 -0.00034 -1.08377 D43 -2.16624 -0.00000 -0.00006 0.00020 0.00014 -2.16610 D44 1.00901 -0.00001 -0.00023 -0.00016 -0.00038 1.00863 D45 0.11331 -0.00000 -0.00073 -0.00037 -0.00111 0.11220 D46 -3.03494 -0.00000 -0.00101 -0.00023 -0.00124 -3.03618 D47 -1.90026 -0.00001 -0.00006 -0.00081 -0.00087 -1.90113 D48 1.23467 -0.00001 -0.00034 -0.00066 -0.00100 1.23366 D49 2.26403 -0.00001 -0.00019 -0.00080 -0.00099 2.26304 D50 -0.88422 -0.00002 -0.00047 -0.00065 -0.00113 -0.88535 D51 -3.12447 -0.00001 -0.00039 -0.00020 -0.00059 -3.12506 D52 -0.02914 -0.00000 0.00025 -0.00049 -0.00024 -0.02938 D53 -0.01458 0.00000 -0.00022 0.00013 -0.00009 -0.01467 D54 3.08075 0.00000 0.00042 -0.00016 0.00026 3.08101 D55 0.05015 -0.00001 0.00159 -0.00098 0.00061 0.05076 D56 -3.12865 0.00001 0.00052 0.00057 0.00109 -3.12756 D57 -3.05878 -0.00001 0.00142 -0.00133 0.00009 -3.05869 D58 0.04560 0.00001 0.00035 0.00023 0.00058 0.04618 D59 3.13744 -0.00001 0.00042 -0.00080 -0.00038 3.13706 D60 -0.03552 -0.00000 -0.00015 -0.00021 -0.00036 -0.03588 D61 0.04005 -0.00002 -0.00020 -0.00052 -0.00072 0.03933 D62 -3.13292 -0.00001 -0.00077 0.00007 -0.00070 -3.13362 D63 -3.11550 0.00001 -0.00013 0.00052 0.00039 -3.11511 D64 0.05856 0.00001 -0.00039 0.00084 0.00045 0.05901 D65 0.05798 0.00000 0.00046 -0.00009 0.00037 0.05835 D66 -3.05115 0.00000 0.00020 0.00024 0.00044 -3.05071 D67 -0.02747 0.00001 -0.00035 0.00043 0.00008 -0.02740 D68 3.08027 0.00000 -0.00009 0.00009 0.00000 3.08028 D69 3.07958 0.00001 -0.00114 0.00107 -0.00008 3.07951 D70 -0.02411 -0.00001 -0.00006 -0.00051 -0.00057 -0.02468 D71 0.05628 -0.00001 -0.00099 -0.00005 -0.00104 0.05525 D72 -3.14016 -0.00000 -0.00074 0.00019 -0.00055 -3.14071 D73 -3.07874 -0.00001 -0.00071 -0.00019 -0.00090 -3.07964 D74 0.00800 -0.00000 -0.00046 0.00004 -0.00042 0.00758 D75 0.00320 -0.00001 0.00032 -0.00029 0.00002 0.00323 D76 3.13429 0.00000 0.00028 0.00004 0.00032 3.13461 D77 -3.13163 -0.00000 0.00017 -0.00010 0.00007 -3.13156 D78 -0.00054 0.00000 0.00013 0.00023 0.00036 -0.00018 D79 -3.02869 -0.00001 -0.00226 -0.00037 -0.00264 -3.03133 D80 0.11109 -0.00001 -0.00240 -0.00028 -0.00268 0.10841 D81 0.12411 -0.00002 -0.00222 -0.00073 -0.00295 0.12116 D82 -3.01929 -0.00002 -0.00236 -0.00063 -0.00299 -3.02229 D83 3.14090 0.00000 -0.00015 0.00014 -0.00001 3.14089 D84 0.00715 -0.00000 -0.00029 0.00008 -0.00022 0.00694 D85 0.00111 0.00000 -0.00001 0.00005 0.00003 0.00115 D86 -3.13264 -0.00000 -0.00016 -0.00002 -0.00017 -3.13281 D87 3.14088 -0.00000 0.00013 -0.00010 0.00003 3.14092 D88 0.00213 -0.00000 0.00014 -0.00013 0.00001 0.00214 D89 -0.00247 0.00000 0.00000 -0.00001 -0.00001 -0.00248 D90 -3.14123 -0.00000 0.00001 -0.00004 -0.00003 -3.14126 D91 0.00063 -0.00000 0.00004 -0.00010 -0.00006 0.00057 D92 -3.13910 -0.00000 -0.00004 -0.00001 -0.00005 -3.13915 D93 3.13457 0.00000 0.00018 -0.00004 0.00014 3.13471 D94 -0.00516 0.00000 0.00010 0.00006 0.00015 -0.00500 D95 -0.00104 0.00000 -0.00005 0.00011 0.00006 -0.00098 D96 3.14078 0.00000 -0.00006 0.00015 0.00009 3.14087 D97 3.13869 0.00000 0.00003 0.00002 0.00005 3.13873 D98 -0.00268 0.00000 0.00002 0.00006 0.00008 -0.00260 D99 -0.00030 -0.00000 0.00004 -0.00008 -0.00004 -0.00034 D100 3.14091 -0.00000 0.00010 -0.00003 0.00007 3.14098 D101 3.14106 -0.00000 0.00005 -0.00011 -0.00007 3.14099 D102 -0.00091 -0.00000 0.00010 -0.00007 0.00004 -0.00087 D103 0.00207 0.00000 -0.00002 0.00003 0.00001 0.00208 D104 3.14082 0.00000 -0.00002 0.00005 0.00003 3.14085 D105 -3.13914 -0.00000 -0.00007 -0.00002 -0.00009 -3.13923 D106 -0.00040 -0.00000 -0.00008 0.00000 -0.00007 -0.00047 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.017773 0.001800 NO RMS Displacement 0.002989 0.001200 NO Predicted change in Energy=-5.602722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.107029 5.351650 7.709561 2 9 0 -0.399834 7.463822 1.396291 3 9 0 2.908787 10.179151 4.789175 4 8 0 2.647144 5.927344 5.019071 5 1 0 1.714001 5.728005 4.871017 6 7 0 5.326181 6.025665 1.713916 7 7 0 4.966702 8.099186 2.539480 8 7 0 4.767898 7.159756 3.506089 9 7 0 1.847207 7.738798 8.744353 10 7 0 0.004297 9.111690 16.006256 11 6 0 5.297392 7.370329 1.489164 12 6 0 4.986930 5.932203 2.988964 13 6 0 4.372032 7.532814 4.850453 14 6 0 2.843244 7.330002 5.104464 15 6 0 1.971430 8.117548 4.071887 16 6 0 1.143042 7.426117 3.178872 17 6 0 0.400917 8.156794 2.265832 18 6 0 0.411130 9.547234 2.225069 19 6 0 1.250144 10.252489 3.088650 20 6 0 1.999872 9.510292 3.960077 21 6 0 2.491347 7.848076 6.455091 22 6 0 2.145035 7.133023 7.576653 23 6 0 1.706056 5.514488 9.331299 24 6 0 1.608388 6.872606 9.726490 25 6 0 1.264385 7.335796 11.082741 26 6 0 1.139878 6.436181 12.152113 27 6 0 0.816228 6.889081 13.422861 28 6 0 0.610699 8.258536 13.641649 29 6 0 0.733287 9.167236 12.578781 30 6 0 1.058435 8.705326 11.313555 31 6 0 0.276093 8.729870 14.949402 32 1 0 5.530931 7.819316 0.535676 33 1 0 4.891452 5.027515 3.567379 34 1 0 1.088438 6.346747 3.143047 35 1 0 -0.265188 10.046389 1.534783 36 1 0 2.512734 8.923518 6.585160 37 1 0 1.549182 4.637682 9.941418 38 1 0 1.300191 5.375704 12.008849 39 1 0 0.724363 6.188696 14.242694 40 1 0 0.573826 10.224259 12.748736 41 1 0 1.152846 9.403246 10.492677 42 1 0 4.647469 8.572412 4.998892 43 1 0 4.913382 6.909407 5.562414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.113579 0.000000 3 F 5.698793 5.461835 0.000000 4 O 2.803906 4.976883 4.266049 0.000000 5 H 2.890233 4.422113 4.609438 0.965615 0.000000 6 N 6.838493 5.912396 5.705476 4.255696 4.806635 7 N 6.515859 5.523611 3.690853 4.030585 4.651735 8 N 5.293264 5.590094 3.770855 2.881935 3.638575 9 N 2.614723 7.688876 4.767149 4.218885 4.366207 10 N 9.348504 14.708157 11.636085 11.740654 11.762906 11 C 7.276456 5.698749 4.948230 4.643949 5.193732 12 C 5.560117 5.822343 5.059249 3.097733 3.780990 13 C 4.249966 5.891239 3.024557 2.362457 3.212925 14 C 3.352972 4.928083 2.867290 1.418872 1.973850 15 C 4.571789 3.634427 2.375573 2.480068 2.532745 16 C 5.075414 2.357855 3.645562 2.809800 2.464333 17 C 6.357188 1.370224 4.092260 4.194795 3.796077 18 C 7.110460 2.384354 3.634865 5.090167 4.825456 19 C 6.790088 3.655567 2.376607 4.938118 4.884972 20 C 5.600394 4.064434 1.400322 3.791825 3.900927 21 C 2.820202 5.839352 2.895418 2.403256 2.758308 22 C 1.786728 6.691985 4.199078 2.871760 3.079015 23 C 1.678490 8.437951 6.620917 4.432991 4.465396 24 C 2.574869 8.589220 6.082874 4.912467 4.989677 25 C 4.003152 9.829208 7.099134 6.376822 6.432158 26 C 4.674169 10.913958 8.446995 7.308287 7.337948 27 C 6.055713 12.101550 9.473326 8.654530 8.676873 28 C 6.773378 12.312657 9.345388 9.161354 9.194826 29 C 6.336810 11.368098 8.150751 8.444464 8.497042 30 C 5.033434 10.100495 6.939993 7.061283 7.127447 31 C 8.196340 13.628888 10.595363 10.587139 10.613794 32 H 8.323287 6.003416 5.526003 5.656555 6.143104 33 H 5.001575 6.216665 5.653592 2.820287 3.505190 34 H 4.783388 2.552247 4.550904 2.474859 1.939086 35 H 8.111466 2.589780 4.547836 6.130944 5.804834 36 H 3.766578 6.126836 2.226889 3.383454 3.713161 37 H 2.408761 9.208959 7.687784 5.205598 5.188924 38 H 4.374408 10.948823 8.819546 7.139720 7.158491 39 H 6.730099 12.958388 10.491161 9.425530 9.435038 40 H 7.175396 11.723738 8.295100 9.083493 9.141922 41 H 5.007158 9.429551 6.017914 6.653960 6.739833 42 H 4.916794 6.299442 2.376680 3.316337 4.088061 43 H 3.861666 6.774527 3.912484 2.528934 3.479911 6 7 8 9 10 6 N 0.000000 7 N 2.260591 0.000000 8 N 2.193109 1.362493 0.000000 9 N 8.029017 6.954249 6.025374 0.000000 10 N 15.560109 14.387658 13.518732 7.616849 0.000000 11 C 1.363622 1.320512 2.095875 8.042220 15.549764 12 C 1.322714 2.213201 1.349918 6.800451 14.296351 13 C 3.608290 2.452551 1.450240 4.645388 12.083953 14 C 4.400237 3.417581 2.507604 3.795786 11.405398 15 C 4.603298 3.364560 3.009605 4.689437 12.136190 16 C 4.648227 3.934745 3.649328 5.618558 12.987675 17 C 5.394863 4.574341 4.647886 6.651143 13.779274 18 C 6.067986 4.790504 5.130544 6.916200 13.794069 19 C 6.030755 4.330254 4.702536 6.217886 13.027591 20 C 5.315279 3.579300 3.659657 5.103998 12.216859 21 C 5.816890 4.639229 3.788546 2.380667 9.950221 22 C 6.761480 5.853921 4.842480 1.348772 8.919422 23 C 8.449327 7.965003 6.783424 2.304774 7.771158 24 C 8.873591 8.027196 6.982717 1.331133 6.857265 25 C 10.295120 9.342228 8.349326 2.443389 5.383551 26 C 11.253871 10.479164 9.404245 3.716175 4.827247 27 C 12.577144 11.710626 10.678545 4.865529 3.503306 28 C 13.018920 11.927209 11.009958 5.077656 2.585917 29 C 12.206941 10.947607 10.130241 4.240765 3.504583 30 C 10.841923 9.624258 8.780969 2.856070 4.826778 31 C 14.422004 13.281782 12.393183 6.477134 1.156114 32 H 2.155773 2.100455 3.136972 8.997704 16.478858 33 H 2.149562 3.239969 2.136697 6.589350 13.974636 34 H 4.483745 4.298403 3.785658 5.821354 13.201607 35 H 6.889246 5.672185 6.127859 7.859077 14.504132 36 H 6.327879 4.803021 4.204437 2.551196 9.751140 37 H 9.158821 8.857208 7.624595 3.337469 7.693223 38 H 11.073242 10.513307 9.354398 4.066986 5.622828 39 H 13.348167 12.594150 11.513809 5.821971 3.488917 40 H 12.727148 11.315573 10.602260 4.882018 3.489071 41 H 10.290355 8.916244 8.180113 2.511805 5.639480 42 H 4.211607 2.524789 2.058776 4.750248 11.958760 43 H 3.970181 3.249084 2.076610 4.496004 11.748320 11 12 13 14 15 11 C 0.000000 12 C 2.100951 0.000000 13 C 3.490122 2.530848 0.000000 14 C 4.369766 3.320327 1.562961 0.000000 15 C 4.276776 3.878362 2.590554 1.564130 0.000000 16 C 4.485181 4.128355 3.637574 2.570570 1.400635 17 C 5.019682 5.148130 4.779056 3.834889 2.393718 18 C 5.399632 5.881320 5.161325 4.372894 2.808785 19 C 5.219713 5.713000 4.499641 3.891324 2.458654 20 C 4.643111 4.761122 3.214083 2.602798 1.397514 21 C 5.723859 4.681083 2.492234 1.488767 2.454097 22 C 6.859387 5.528582 3.542812 2.576435 3.644560 23 C 8.822750 7.152889 5.590979 4.738715 5.874330 24 C 9.039359 7.595601 5.643522 4.805955 5.801398 25 C 10.406875 9.018683 6.966901 6.183254 7.089649 26 C 11.482858 9.950733 8.060004 7.305459 8.295091 27 C 12.756392 11.277259 9.302920 8.573152 9.501807 28 C 13.055147 11.749166 9.589548 8.872990 9.667048 29 C 12.125985 10.978319 8.697060 7.980774 8.660375 30 C 10.782839 9.613641 7.357064 6.605291 7.322622 31 C 14.430516 13.155645 10.963505 10.269990 11.025854 32 H 1.079476 3.142571 4.476877 5.323243 5.026308 33 H 3.157933 1.078026 2.862271 3.443724 4.281280 34 H 4.636630 3.923496 3.886384 2.809500 2.185899 35 H 6.172979 6.828317 6.230212 5.457447 3.893557 36 H 6.011313 5.291713 2.898320 2.200225 2.694279 37 H 9.641423 7.863238 6.501400 5.685008 6.836604 38 H 11.428907 9.760126 8.082820 7.339675 8.423992 39 H 13.600050 12.036681 10.164956 9.449840 10.426934 40 H 12.539335 11.539080 9.168049 8.483034 9.037657 41 H 10.117967 9.113399 6.759909 6.015698 6.599216 42 H 3.766376 3.335528 1.085663 2.193161 2.868349 43 H 4.117192 2.753721 1.090222 2.161502 3.512315 16 17 18 19 20 16 C 0.000000 17 C 1.385020 0.000000 18 C 2.438149 1.391074 0.000000 19 C 2.829839 2.406273 1.395385 0.000000 20 C 2.384999 2.694268 2.352811 1.368333 0.000000 21 C 3.567855 4.692025 5.010741 4.319110 3.038026 22 C 4.519997 5.682858 6.121625 5.538418 4.330370 23 C 6.467122 7.655455 8.272749 7.850298 6.700955 24 C 6.587429 7.666064 8.053469 7.457403 6.353122 25 C 7.905316 8.897050 9.169343 8.509571 7.483429 26 C 9.027682 10.062064 10.428611 9.834772 8.791997 27 C 10.263261 11.236497 11.516094 10.876429 9.890199 28 C 10.509330 11.378206 11.490816 10.758742 9.860503 29 C 9.568578 10.367660 10.365690 9.565955 8.718026 30 C 8.235083 9.088152 9.150321 8.371352 7.457071 31 C 11.874206 12.697124 12.751273 11.997691 11.151042 32 H 5.137573 5.424424 5.661458 5.546453 5.201374 33 H 4.467081 5.625951 6.504071 6.386599 5.348900 34 H 1.081344 2.125668 3.397726 3.909466 3.392089 35 H 3.398818 2.132767 1.087685 2.180186 3.361540 36 H 3.964979 4.868699 4.880179 3.947895 2.738319 37 H 7.326142 8.521577 9.216339 8.864305 7.727994 38 H 9.066278 10.171998 10.673071 10.166390 9.075633 39 H 11.140676 12.141797 12.482035 11.882910 10.880815 40 H 9.986786 10.686233 10.546677 9.683774 8.932182 41 H 7.576337 8.354640 8.302061 7.453207 6.588154 42 H 4.111870 5.067106 5.156640 4.244231 2.994749 43 H 4.490404 5.725886 6.194051 5.542113 4.221448 21 22 23 24 25 21 C 0.000000 22 C 1.374458 0.000000 23 C 3.786144 2.427166 0.000000 24 C 3.526075 2.231054 1.417814 0.000000 25 C 4.814874 3.620678 2.565109 1.473873 0.000000 26 C 6.022954 4.736113 3.021104 2.508708 1.402985 27 C 7.230181 6.000282 4.407060 3.780337 2.424162 28 C 7.439887 6.356503 5.225774 4.271376 2.797635 29 C 6.506192 5.581428 4.983471 3.763867 2.423711 30 C 5.137391 4.197293 3.811850 2.485978 1.404031 31 C 8.822598 7.771763 6.629220 5.701163 4.227438 32 H 6.654275 7.842872 9.864323 10.037612 11.387615 33 H 4.696270 5.296249 6.603534 7.219246 8.658201 34 H 3.897663 4.625094 6.274438 6.624847 8.002994 35 H 6.053139 7.127488 9.230904 8.982608 10.042431 36 H 1.083489 2.079455 4.451235 3.859020 4.930261 37 H 4.832058 3.489108 1.079650 2.246015 2.943390 38 H 6.194813 4.842137 2.711690 2.746792 2.168160 39 H 8.156134 6.880854 5.053719 4.652454 3.404815 40 H 6.995219 6.226948 5.928133 4.630104 3.405235 41 H 4.529044 3.826428 4.096008 2.683040 2.152897 42 H 2.700748 3.870254 6.064038 5.871587 7.070197 43 H 2.746676 3.430876 5.141715 5.316378 6.631064 26 27 28 29 30 26 C 0.000000 27 C 1.387324 0.000000 28 C 2.412410 1.401968 0.000000 29 C 2.793927 2.430914 1.403728 0.000000 30 C 2.420503 2.794026 2.412491 1.385597 0.000000 31 C 3.719135 2.451648 1.429803 2.453602 3.719146 32 H 12.495440 13.754028 14.006003 13.033443 11.702602 33 H 9.473981 10.826052 11.412942 10.753278 9.392633 34 H 9.009657 10.297709 10.681939 9.854662 8.504175 35 H 11.302014 12.347650 12.269466 11.123837 9.958655 36 H 6.250004 7.332886 7.338527 6.256942 4.951799 37 H 2.879114 4.210281 5.261467 5.304547 4.320800 38 H 1.082052 2.126960 3.384103 3.875812 3.410024 39 H 2.145793 1.082176 2.158335 3.411801 3.876195 40 H 3.876326 3.411248 2.159333 1.082409 2.145168 41 H 3.399614 3.875605 3.394158 2.140925 1.081594 42 H 8.248348 9.406129 9.544175 8.551570 7.264557 43 H 7.608378 8.864182 9.252420 8.473511 7.152731 31 32 33 34 35 31 C 0.000000 32 H 15.368732 0.000000 33 H 12.828072 4.170648 0.000000 34 H 12.071835 5.357479 4.047635 0.000000 35 H 13.489931 6.289123 7.477398 4.255134 0.000000 36 H 8.660289 6.850184 5.472124 4.529515 5.872308 37 H 6.591408 10.697902 7.207713 7.025030 10.159605 38 H 4.576687 12.470128 9.180241 8.921335 11.574618 39 H 2.675434 14.616578 11.518477 11.106741 13.317358 40 H 2.676709 13.398338 11.399358 10.371557 11.246703 41 H 4.591790 10.991739 9.004663 7.960113 9.092212 42 H 10.869516 4.611719 3.830803 4.589602 6.189254 43 H 10.627045 5.145618 2.742656 4.560715 7.271867 36 37 38 39 40 36 H 0.000000 37 H 5.528226 0.000000 38 H 6.593455 2.209286 0.000000 39 H 8.325584 4.646175 2.445934 0.000000 40 H 6.590976 6.327889 4.958177 4.305849 0.000000 41 H 4.165108 4.813686 4.305994 4.957777 2.469641 42 H 2.682651 7.036337 8.400161 10.320888 8.909727 43 H 3.296326 5.971119 7.547445 9.665121 9.025697 41 42 43 41 H 0.000000 42 H 6.563867 0.000000 43 H 6.683439 1.775908 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): 0.3069107 0.0580039 0.0547589 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 2788.4620860340 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.40D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-20410.chk" B after Tr= 0.002259 -0.001667 0.000951 Rot= 1.000000 0.000031 -0.000013 -0.000101 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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2320 2142. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3348 1321. Error on total polarization charges = 0.02551 SCF Done: E(RB3LYP) = -1755.13407183 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 0.000018754 0.000014892 -0.000059971 2 9 0.000004586 0.000024900 -0.000008130 3 9 -0.000046519 -0.000046969 -0.000031083 4 8 0.000009659 0.000101857 -0.000019810 5 1 0.000004111 0.000000732 -0.000005875 6 7 -0.000000391 0.000026925 -0.000003903 7 7 -0.000001481 0.000002278 0.000005051 8 7 0.000005468 -0.000002032 -0.000022901 9 7 -0.000019139 0.000047264 0.000039609 10 7 0.000059548 -0.000015994 -0.000027478 11 6 -0.000012136 -0.000014936 -0.000006406 12 6 0.000000487 0.000006169 0.000046367 13 6 0.000001876 0.000001069 -0.000007195 14 6 -0.000005272 -0.000096074 0.000061174 15 6 -0.000016964 0.000070712 -0.000008481 16 6 -0.000014996 -0.000047120 0.000004154 17 6 0.000015414 0.000050695 0.000050965 18 6 -0.000003988 -0.000067409 -0.000020335 19 6 -0.000052695 0.000041303 -0.000064279 20 6 0.000114980 -0.000036710 0.000128498 21 6 0.000004853 0.000033968 -0.000070694 22 6 -0.000022194 -0.000077998 0.000034432 23 6 0.000007066 -0.000012675 0.000029734 24 6 -0.000013726 0.000022656 -0.000013467 25 6 0.000018794 0.000004657 -0.000024671 26 6 -0.000018514 0.000023113 0.000007317 27 6 0.000011709 0.000013801 -0.000040409 28 6 0.000045194 0.000001027 -0.000004033 29 6 0.000009495 -0.000034455 0.000011569 30 6 0.000002830 -0.000008136 0.000000695 31 6 -0.000106319 0.000019103 0.000041539 32 1 0.000003886 0.000006336 -0.000010020 33 1 -0.000004267 -0.000021550 -0.000008425 34 1 -0.000008370 -0.000018214 -0.000018740 35 1 -0.000007199 0.000029198 -0.000003031 36 1 0.000014743 0.000010968 0.000015761 37 1 -0.000000990 -0.000012485 0.000002896 38 1 0.000002213 -0.000026372 -0.000009448 39 1 0.000000472 -0.000011247 0.000014035 40 1 0.000002089 0.000010669 0.000009713 41 1 0.000004161 0.000000872 -0.000005422 42 1 -0.000013934 0.000004345 0.000002905 43 1 0.000006705 -0.000019134 -0.000012207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128498 RMS 0.000033728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100134 RMS 0.000018696 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= -3.11D-07 DEPred=-5.60D-07 R= 5.55D-01 Trust test= 5.55D-01 RLast= 1.08D-02 DXMaxT set to 4.08D-01 ITU= 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00222 0.00321 0.00772 0.01034 0.01081 Eigenvalues --- 0.01195 0.01448 0.01514 0.01606 0.01720 Eigenvalues --- 0.01758 0.01773 0.01961 0.02033 0.02049 Eigenvalues --- 0.02051 0.02108 0.02120 0.02120 0.02130 Eigenvalues --- 0.02155 0.02157 0.02186 0.02189 0.02192 Eigenvalues --- 0.02247 0.02282 0.02290 0.02343 0.02407 Eigenvalues --- 0.02441 0.02477 0.02500 0.03211 0.03985 Eigenvalues --- 0.04227 0.04908 0.05471 0.06919 0.07435 Eigenvalues --- 0.07783 0.08670 0.09439 0.12123 0.12971 Eigenvalues --- 0.15751 0.15873 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16008 0.16014 0.16044 0.16152 Eigenvalues --- 0.16264 0.17578 0.19990 0.21400 0.22042 Eigenvalues --- 0.22157 0.22984 0.23222 0.23540 0.23619 Eigenvalues --- 0.23902 0.24018 0.24476 0.24915 0.24959 Eigenvalues --- 0.25010 0.25109 0.25341 0.25767 0.26048 Eigenvalues --- 0.26480 0.27059 0.27356 0.31991 0.32775 Eigenvalues --- 0.33911 0.34601 0.34883 0.35148 0.35235 Eigenvalues --- 0.35329 0.35526 0.35543 0.35608 0.35696 Eigenvalues --- 0.35868 0.36053 0.36092 0.36370 0.36709 Eigenvalues --- 0.38596 0.40995 0.41392 0.41665 0.42157 Eigenvalues --- 0.42425 0.43730 0.44536 0.44887 0.45375 Eigenvalues --- 0.45496 0.46052 0.46439 0.46836 0.48005 Eigenvalues --- 0.48141 0.48723 0.49528 0.50922 0.52128 Eigenvalues --- 0.52762 0.53395 0.54221 0.54431 0.55932 Eigenvalues --- 0.59504 0.63843 1.31101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.49453946D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90354 0.34343 -0.05636 -0.12433 -0.04789 RFO-DIIS coefs: -0.02312 0.01237 -0.00765 Iteration 1 RMS(Cart)= 0.00130457 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37643 -0.00003 0.00006 -0.00014 -0.00008 3.37635 R2 3.17189 0.00003 -0.00009 0.00010 0.00001 3.17190 R3 2.58935 -0.00001 -0.00002 -0.00000 -0.00002 2.58933 R4 2.64622 -0.00007 0.00009 -0.00021 -0.00012 2.64610 R5 1.82475 -0.00000 -0.00002 0.00000 -0.00001 1.82474 R6 2.68128 -0.00010 0.00019 -0.00028 -0.00009 2.68119 R7 2.57687 -0.00001 0.00003 -0.00002 0.00001 2.57688 R8 2.49957 0.00001 -0.00004 0.00008 0.00004 2.49961 R9 2.57474 0.00000 -0.00003 0.00005 0.00002 2.57476 R10 2.49541 0.00000 -0.00001 -0.00000 -0.00001 2.49540 R11 2.55098 -0.00001 0.00002 -0.00005 -0.00003 2.55094 R12 2.74056 -0.00001 -0.00002 0.00002 0.00001 2.74056 R13 2.54881 0.00002 -0.00002 0.00000 -0.00001 2.54880 R14 2.51548 -0.00003 0.00005 -0.00005 -0.00000 2.51548 R15 2.18474 -0.00004 0.00002 -0.00003 -0.00001 2.18473 R16 2.03991 0.00001 -0.00003 0.00005 0.00002 2.03993 R17 2.03717 0.00001 -0.00003 0.00005 0.00002 2.03719 R18 2.95357 -0.00000 0.00003 -0.00001 0.00002 2.95359 R19 2.05161 0.00000 0.00001 -0.00001 0.00000 2.05161 R20 2.06022 0.00001 -0.00001 0.00002 0.00001 2.06023 R21 2.95578 -0.00002 -0.00004 -0.00002 -0.00006 2.95571 R22 2.81336 -0.00003 0.00006 -0.00016 -0.00011 2.81326 R23 2.64682 0.00004 -0.00004 0.00006 0.00001 2.64683 R24 2.64092 -0.00006 0.00007 -0.00009 -0.00002 2.64090 R25 2.61731 0.00001 0.00002 0.00000 0.00002 2.61733 R26 2.04344 0.00002 -0.00002 0.00007 0.00004 2.04349 R27 2.62875 -0.00004 0.00003 -0.00007 -0.00004 2.62871 R28 2.63690 -0.00000 0.00003 -0.00001 0.00001 2.63691 R29 2.05543 0.00002 -0.00002 0.00006 0.00004 2.05546 R30 2.58577 0.00008 -0.00009 0.00018 0.00009 2.58586 R31 2.59735 0.00001 -0.00002 0.00003 0.00001 2.59736 R32 2.04750 0.00001 -0.00001 0.00003 0.00003 2.04753 R33 2.67928 0.00003 -0.00002 0.00004 0.00003 2.67931 R34 2.04024 0.00001 -0.00001 0.00003 0.00002 2.04026 R35 2.78522 -0.00003 0.00005 -0.00011 -0.00006 2.78516 R36 2.65126 -0.00001 0.00002 -0.00003 -0.00001 2.65124 R37 2.65323 -0.00001 0.00001 -0.00002 -0.00002 2.65322 R38 2.62166 -0.00001 0.00002 -0.00002 0.00000 2.62167 R39 2.04478 0.00003 -0.00004 0.00007 0.00003 2.04481 R40 2.64934 -0.00000 -0.00001 -0.00000 -0.00001 2.64933 R41 2.04502 0.00002 -0.00003 0.00004 0.00002 2.04503 R42 2.65266 -0.00002 0.00002 -0.00004 -0.00002 2.65265 R43 2.70194 0.00003 -0.00003 0.00006 0.00003 2.70197 R44 2.61840 0.00001 -0.00001 0.00003 0.00002 2.61842 R45 2.04546 0.00001 -0.00002 0.00004 0.00001 2.04547 R46 2.04392 0.00001 -0.00001 0.00002 0.00001 2.04393 A1 1.55102 -0.00002 0.00006 -0.00013 -0.00006 1.55096 A2 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A3 1.79583 0.00002 -0.00014 0.00020 0.00007 1.79590 A4 1.79287 -0.00000 -0.00010 0.00013 0.00003 1.79290 A5 1.90874 0.00001 0.00002 0.00000 0.00002 1.90876 A6 2.11778 -0.00000 -0.00001 0.00005 0.00004 2.11782 A7 2.25664 -0.00001 -0.00001 -0.00005 -0.00007 2.25657 A8 1.96722 -0.00003 0.00013 -0.00022 -0.00010 1.96713 A9 2.00255 -0.00001 0.00014 -0.00021 -0.00007 2.00249 A10 2.15455 0.00000 -0.00008 0.00010 0.00002 2.15457 A11 2.12605 0.00000 -0.00006 0.00011 0.00005 2.12610 A12 1.92478 -0.00002 0.00007 -0.00013 -0.00006 1.92472 A13 2.21333 -0.00001 0.00000 -0.00000 -0.00000 2.21333 A14 2.14507 0.00003 -0.00008 0.00013 0.00006 2.14513 A15 1.96522 0.00000 -0.00001 -0.00000 -0.00001 1.96520 A16 1.87949 0.00001 -0.00001 0.00003 0.00003 1.87952 A17 1.89941 -0.00002 0.00005 -0.00012 -0.00007 1.89934 A18 1.92857 -0.00002 0.00007 -0.00013 -0.00006 1.92851 A19 1.88112 0.00001 -0.00002 0.00011 0.00009 1.88120 A20 1.90953 0.00001 -0.00008 0.00011 0.00003 1.90955 A21 1.82728 -0.00001 0.00005 -0.00003 0.00002 1.82730 A22 1.96166 -0.00001 0.00025 -0.00030 -0.00006 1.96160 A23 1.94544 0.00003 -0.00022 0.00036 0.00013 1.94558 A24 1.95257 0.00001 -0.00003 0.00002 -0.00001 1.95257 A25 1.91079 0.00001 -0.00018 0.00018 0.00000 1.91080 A26 1.86706 -0.00003 0.00011 -0.00020 -0.00009 1.86697 A27 2.09671 0.00002 0.00016 -0.00013 0.00003 2.09674 A28 2.14511 -0.00006 -0.00004 -0.00004 -0.00008 2.14503 A29 2.04092 0.00003 -0.00012 0.00018 0.00006 2.04098 A30 2.06779 -0.00004 0.00012 -0.00016 -0.00004 2.06775 A31 2.14569 0.00004 0.00002 0.00008 0.00010 2.14579 A32 2.06883 0.00000 -0.00014 0.00007 -0.00006 2.06876 A33 2.05406 0.00001 -0.00003 0.00005 0.00002 2.05408 A34 2.08426 -0.00004 0.00012 -0.00016 -0.00004 2.08423 A35 2.14444 0.00004 -0.00010 0.00012 0.00003 2.14447 A36 2.08457 -0.00000 0.00004 -0.00002 0.00001 2.08458 A37 2.06319 0.00002 -0.00009 0.00010 0.00001 2.06320 A38 2.13494 -0.00002 0.00006 -0.00009 -0.00003 2.13492 A39 2.03694 -0.00001 -0.00004 0.00004 -0.00000 2.03693 A40 2.02846 -0.00001 -0.00008 0.00007 -0.00001 2.02846 A41 2.06420 0.00003 -0.00002 0.00008 0.00006 2.06426 A42 2.18997 -0.00002 0.00010 -0.00014 -0.00005 2.18992 A43 2.23802 -0.00000 0.00008 -0.00007 0.00001 2.23802 A44 2.03716 0.00001 -0.00009 0.00014 0.00005 2.03722 A45 2.00799 -0.00001 0.00001 -0.00007 -0.00006 2.00793 A46 1.95917 0.00005 -0.00013 0.00026 0.00013 1.95930 A47 2.19536 -0.00002 0.00009 -0.00013 -0.00005 2.19531 A48 2.12755 -0.00003 0.00006 -0.00013 -0.00008 2.12747 A49 1.95918 -0.00001 0.00003 -0.00000 0.00002 1.95921 A50 2.09662 -0.00000 -0.00000 -0.00005 -0.00005 2.09657 A51 2.22737 0.00001 -0.00002 0.00005 0.00003 2.22739 A52 1.98811 0.00002 -0.00008 0.00009 0.00001 1.98812 A53 2.11334 -0.00003 0.00006 -0.00013 -0.00007 2.11327 A54 2.18169 0.00001 0.00002 0.00004 0.00006 2.18175 A55 2.11833 -0.00001 0.00002 -0.00005 -0.00003 2.11830 A56 2.08525 0.00001 -0.00002 0.00004 0.00002 2.08527 A57 2.07961 -0.00000 -0.00000 0.00001 0.00001 2.07961 A58 2.10544 -0.00000 0.00001 -0.00002 -0.00001 2.10543 A59 2.11106 -0.00000 0.00003 -0.00003 -0.00001 2.11106 A60 2.06665 0.00001 -0.00003 0.00005 0.00002 2.06667 A61 2.08982 0.00001 -0.00003 0.00004 0.00001 2.08983 A62 2.09722 -0.00000 0.00001 -0.00001 -0.00000 2.09721 A63 2.09615 -0.00001 0.00002 -0.00004 -0.00001 2.09614 A64 2.09598 -0.00001 0.00003 -0.00004 -0.00001 2.09596 A65 2.09330 0.00001 -0.00002 0.00004 0.00002 2.09332 A66 2.09391 -0.00000 -0.00001 0.00000 -0.00001 2.09390 A67 2.08988 0.00001 -0.00002 0.00002 0.00001 2.08989 A68 2.09487 -0.00001 0.00002 -0.00004 -0.00002 2.09485 A69 2.09843 0.00000 -0.00001 0.00002 0.00001 2.09845 A70 2.10564 -0.00000 0.00001 -0.00001 -0.00001 2.10563 A71 2.08500 -0.00000 0.00001 -0.00001 0.00001 2.08501 A72 2.09254 0.00000 -0.00002 0.00002 0.00000 2.09254 A73 3.14237 -0.00001 0.00010 -0.00015 -0.00005 3.14232 A74 3.14025 0.00008 0.00048 0.00101 0.00149 3.14175 D1 -0.00818 0.00000 -0.00032 0.00038 0.00005 -0.00812 D2 3.08355 -0.00000 -0.00011 0.00024 0.00013 3.08368 D3 0.00276 0.00000 0.00026 -0.00026 -0.00000 0.00276 D4 3.13813 0.00000 0.00007 -0.00007 -0.00001 3.13812 D5 -2.81445 0.00001 0.00128 -0.00028 0.00099 -2.81346 D6 -0.69135 0.00001 0.00141 -0.00045 0.00097 -0.69038 D7 1.40458 -0.00001 0.00157 -0.00066 0.00091 1.40549 D8 0.00202 0.00000 -0.00005 0.00006 0.00001 0.00203 D9 3.13611 -0.00000 0.00006 -0.00011 -0.00004 3.13606 D10 -0.00225 -0.00000 0.00003 -0.00006 -0.00004 -0.00229 D11 -3.14058 -0.00000 0.00011 -0.00014 -0.00004 -3.14062 D12 -0.00054 0.00000 -0.00003 -0.00002 -0.00004 -0.00059 D13 -3.13437 0.00000 0.00004 0.00004 0.00008 -3.13429 D14 -0.00094 -0.00000 0.00005 -0.00003 0.00002 -0.00091 D15 -3.13516 0.00000 -0.00006 0.00014 0.00007 -3.13508 D16 0.00186 -0.00000 -0.00000 0.00005 0.00005 0.00191 D17 3.14034 0.00000 -0.00008 0.00013 0.00005 3.14039 D18 3.13488 -0.00000 -0.00007 -0.00001 -0.00008 3.13480 D19 -0.00983 0.00000 -0.00015 0.00007 -0.00008 -0.00991 D20 1.75912 -0.00001 -0.00056 -0.00012 -0.00068 1.75845 D21 -0.37129 0.00000 -0.00063 0.00002 -0.00061 -0.37190 D22 -2.43959 -0.00000 -0.00056 -0.00006 -0.00062 -2.44021 D23 -1.37300 -0.00001 -0.00048 -0.00005 -0.00053 -1.37353 D24 2.77977 0.00000 -0.00055 0.00009 -0.00046 2.77931 D25 0.71148 -0.00000 -0.00048 0.00000 -0.00047 0.71100 D26 0.01162 -0.00000 0.00030 -0.00039 -0.00009 0.01153 D27 -3.08232 -0.00000 0.00009 -0.00026 -0.00017 -3.08249 D28 -0.00967 0.00000 -0.00010 0.00019 0.00010 -0.00957 D29 -3.14150 0.00000 -0.00016 0.00011 -0.00005 -3.14155 D30 1.14378 -0.00002 0.00060 -0.00009 0.00052 1.14430 D31 -0.98528 -0.00001 0.00029 0.00029 0.00058 -0.98470 D32 -3.05185 0.00002 0.00028 0.00041 0.00069 -3.05116 D33 -3.03697 -0.00001 0.00063 -0.00013 0.00050 -3.03647 D34 1.11715 -0.00001 0.00031 0.00024 0.00056 1.11771 D35 -0.94942 0.00002 0.00031 0.00036 0.00067 -0.94875 D36 -0.95128 -0.00001 0.00056 -0.00001 0.00055 -0.95073 D37 -3.08035 -0.00000 0.00025 0.00036 0.00061 -3.07974 D38 1.13627 0.00003 0.00024 0.00048 0.00072 1.13699 D39 -0.02534 0.00001 -0.00001 0.00000 -0.00001 -0.02534 D40 -3.13379 0.00000 0.00010 -0.00024 -0.00015 -3.13394 D41 2.02469 -0.00001 0.00020 -0.00022 -0.00003 2.02466 D42 -1.08377 -0.00001 0.00031 -0.00047 -0.00016 -1.08393 D43 -2.16610 -0.00001 0.00004 -0.00012 -0.00008 -2.16618 D44 1.00863 -0.00001 0.00015 -0.00036 -0.00022 1.00841 D45 0.11220 -0.00000 -0.00023 -0.00023 -0.00047 0.11174 D46 -3.03618 0.00000 -0.00026 -0.00023 -0.00049 -3.03667 D47 -1.90113 -0.00001 -0.00006 -0.00051 -0.00057 -1.90170 D48 1.23366 -0.00001 -0.00009 -0.00050 -0.00059 1.23307 D49 2.26304 -0.00001 0.00001 -0.00052 -0.00051 2.26252 D50 -0.88535 -0.00001 -0.00002 -0.00052 -0.00053 -0.88588 D51 -3.12506 0.00000 -0.00008 -0.00001 -0.00009 -3.12515 D52 -0.02938 -0.00000 0.00006 -0.00021 -0.00014 -0.02952 D53 -0.01467 0.00000 -0.00018 0.00022 0.00004 -0.01463 D54 3.08101 -0.00000 -0.00004 0.00002 -0.00002 3.08099 D55 0.05076 -0.00001 0.00043 -0.00038 0.00005 0.05081 D56 -3.12756 -0.00000 0.00013 0.00004 0.00017 -3.12739 D57 -3.05869 -0.00001 0.00053 -0.00061 -0.00008 -3.05877 D58 0.04618 -0.00001 0.00023 -0.00020 0.00004 0.04622 D59 3.13706 -0.00001 0.00024 -0.00054 -0.00031 3.13676 D60 -0.03588 0.00000 -0.00003 -0.00002 -0.00005 -0.03593 D61 0.03933 -0.00000 0.00010 -0.00035 -0.00025 0.03907 D62 -3.13362 0.00001 -0.00017 0.00017 0.00000 -3.13362 D63 -3.11511 0.00000 -0.00006 0.00030 0.00024 -3.11487 D64 0.05901 0.00001 -0.00017 0.00050 0.00033 0.05934 D65 0.05835 -0.00000 0.00021 -0.00023 -0.00002 0.05833 D66 -3.05071 -0.00000 0.00010 -0.00004 0.00006 -3.05065 D67 -0.02740 0.00000 -0.00016 0.00026 0.00009 -0.02730 D68 3.08028 0.00000 -0.00005 0.00006 0.00001 3.08028 D69 3.07951 0.00000 -0.00037 0.00038 0.00001 3.07952 D70 -0.02468 0.00000 -0.00006 -0.00004 -0.00010 -0.02478 D71 0.05525 0.00001 -0.00043 0.00043 -0.00000 0.05525 D72 -3.14071 0.00001 -0.00020 0.00029 0.00009 -3.14062 D73 -3.07964 0.00001 -0.00040 0.00042 0.00002 -3.07963 D74 0.00758 0.00001 -0.00018 0.00029 0.00011 0.00769 D75 0.00323 -0.00000 -0.00016 0.00011 -0.00005 0.00317 D76 3.13461 -0.00000 -0.00009 0.00019 0.00010 3.13471 D77 -3.13156 -0.00000 0.00005 -0.00010 -0.00005 -3.13161 D78 -0.00018 0.00000 0.00012 -0.00001 0.00011 -0.00007 D79 -3.03133 -0.00001 -0.00068 -0.00049 -0.00117 -3.03250 D80 0.10841 -0.00001 -0.00074 -0.00037 -0.00111 0.10730 D81 0.12116 -0.00001 -0.00075 -0.00059 -0.00134 0.11982 D82 -3.02229 -0.00001 -0.00081 -0.00047 -0.00128 -3.02356 D83 3.14089 0.00000 -0.00005 0.00011 0.00006 3.14095 D84 0.00694 0.00000 -0.00008 0.00006 -0.00002 0.00691 D85 0.00115 -0.00000 0.00001 -0.00001 0.00000 0.00115 D86 -3.13281 -0.00000 -0.00002 -0.00006 -0.00008 -3.13289 D87 3.14092 -0.00000 0.00004 -0.00008 -0.00004 3.14088 D88 0.00214 -0.00000 0.00004 -0.00011 -0.00006 0.00208 D89 -0.00248 0.00000 -0.00002 0.00004 0.00002 -0.00246 D90 -3.14126 -0.00000 -0.00002 0.00001 -0.00000 -3.14127 D91 0.00057 0.00000 0.00001 -0.00001 0.00001 0.00057 D92 -3.13915 -0.00000 -0.00002 -0.00002 -0.00003 -3.13918 D93 3.13471 0.00000 0.00005 0.00004 0.00009 3.13480 D94 -0.00500 0.00000 0.00002 0.00003 0.00005 -0.00495 D95 -0.00098 -0.00000 -0.00003 0.00000 -0.00003 -0.00102 D96 3.14087 -0.00001 -0.00004 -0.00006 -0.00010 3.14077 D97 3.13873 -0.00000 -0.00001 0.00001 0.00000 3.13874 D98 -0.00260 -0.00000 -0.00001 -0.00005 -0.00006 -0.00266 D99 -0.00034 0.00000 0.00003 0.00002 0.00005 -0.00028 D100 3.14098 0.00000 0.00004 -0.00001 0.00003 3.14101 D101 3.14099 0.00001 0.00003 0.00008 0.00012 3.14111 D102 -0.00087 0.00000 0.00005 0.00005 0.00009 -0.00078 D103 0.00208 -0.00000 -0.00000 -0.00004 -0.00005 0.00204 D104 3.14085 -0.00000 -0.00001 -0.00002 -0.00002 3.14083 D105 -3.13923 0.00000 -0.00002 -0.00000 -0.00002 -3.13926 D106 -0.00047 0.00000 -0.00002 0.00002 0.00000 -0.00047 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006865 0.001800 NO RMS Displacement 0.001305 0.001200 NO Predicted change in Energy=-2.261723D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106800 5.351406 7.709627 2 9 0 -0.399645 7.462832 1.396773 3 9 0 2.908551 10.178551 4.789670 4 8 0 2.647878 5.926885 5.019293 5 1 0 1.714885 5.727429 4.870495 6 7 0 5.326226 6.027244 1.713000 7 7 0 4.965796 8.100219 2.539386 8 7 0 4.768056 7.160337 3.505789 9 7 0 1.847532 7.738694 8.744403 10 7 0 0.005109 9.112445 16.006180 11 6 0 5.296485 7.371961 1.488661 12 6 0 4.987595 5.933097 2.988183 13 6 0 4.372470 7.532632 4.850450 14 6 0 2.843751 7.329526 5.104697 15 6 0 1.971652 8.116864 4.072253 16 6 0 1.143275 7.425283 3.179336 17 6 0 0.400826 8.155888 2.266487 18 6 0 0.410660 9.546315 2.225863 19 6 0 1.249591 10.251724 3.089406 20 6 0 1.999744 9.509618 3.960620 21 6 0 2.491937 7.847680 6.455254 22 6 0 2.145334 7.132731 7.576801 23 6 0 1.705556 5.514400 9.331288 24 6 0 1.608206 6.872559 9.726466 25 6 0 1.264207 7.335924 11.082624 26 6 0 1.137796 6.436205 12.151676 27 6 0 0.814103 6.889245 13.422364 28 6 0 0.610443 8.258932 13.641416 29 6 0 0.734979 9.167732 12.578870 30 6 0 1.060132 8.705684 11.313686 31 6 0 0.275678 8.730413 14.949094 32 1 0 5.529358 7.821407 0.535215 33 1 0 4.892934 5.028125 3.566308 34 1 0 1.088894 6.345884 3.143334 35 1 0 -0.265945 10.045380 1.535762 36 1 0 2.513644 8.923122 6.585390 37 1 0 1.548305 4.637613 9.941355 38 1 0 1.296569 5.375511 12.008186 39 1 0 0.720730 6.188771 14.241962 40 1 0 0.576984 10.224945 12.749043 41 1 0 1.156021 9.403691 10.493047 42 1 0 4.647767 8.572198 4.999388 43 1 0 4.914128 6.908896 5.561896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.112841 0.000000 3 F 5.698269 5.461779 0.000000 4 O 2.803897 4.976865 4.265834 0.000000 5 H 2.890616 4.421493 4.609105 0.965608 0.000000 6 N 6.839664 5.911558 5.704770 4.256195 4.806397 7 N 6.516228 5.522661 3.689919 4.030640 4.651088 8 N 5.294032 5.589685 3.770375 2.882230 3.638337 9 N 2.614789 7.688534 4.766400 4.218963 4.366914 10 N 9.348545 14.707815 11.635147 11.740686 11.763721 11 C 7.277167 5.697596 4.947306 4.644214 5.193183 12 C 5.561419 5.821944 5.058820 3.098342 3.781009 13 C 4.250400 5.891166 3.024507 2.362445 3.212774 14 C 3.352867 4.928092 2.867121 1.418824 1.973804 15 C 4.571271 3.634419 2.375504 2.479955 2.532295 16 C 5.074730 2.357868 3.645526 2.809710 2.463628 17 C 6.356355 1.370212 4.092225 4.194716 3.795395 18 C 7.109558 2.384299 3.634871 5.090056 4.824828 19 C 6.789283 3.655530 2.376636 4.938006 4.884467 20 C 5.599754 4.064445 1.400258 3.791681 3.900509 21 C 2.820136 5.839314 2.894943 2.403280 2.758756 22 C 1.786685 6.691683 4.198525 2.871839 3.079651 23 C 1.678495 8.437107 6.620256 4.432991 4.465886 24 C 2.574906 8.588577 6.082140 4.912504 4.990306 25 C 4.003171 9.828541 7.098285 6.376827 6.432799 26 C 4.674136 10.912636 8.446292 7.308258 7.338323 27 C 6.055690 12.100290 9.472574 8.654506 8.677309 28 C 6.773397 12.311999 9.344497 9.161364 9.195507 29 C 6.336857 11.368085 8.149712 8.444494 8.497938 30 C 5.033481 10.100534 6.938931 7.061306 7.128352 31 C 8.196375 13.628214 10.594480 10.587164 10.614489 32 H 8.323882 6.001995 5.524957 5.656775 6.142443 33 H 5.003414 6.216596 5.653431 2.821207 3.505699 34 H 4.782902 2.552214 4.550923 2.474917 1.938410 35 H 8.110482 2.589739 4.547865 6.130853 5.804208 36 H 3.766509 6.127107 2.226356 3.383507 3.713668 37 H 2.408740 9.207945 7.687140 5.205572 5.189323 38 H 4.374318 10.946968 8.818993 7.139655 7.158593 39 H 6.730064 12.956749 10.490506 9.425503 9.435336 40 H 7.175474 11.724210 8.293972 9.083555 9.142975 41 H 5.007236 9.430229 6.016666 6.654006 6.740943 42 H 4.916850 6.299673 2.376809 3.316267 4.087923 43 H 3.862592 6.774310 3.912712 2.528765 3.479807 6 7 8 9 10 6 N 0.000000 7 N 2.260542 0.000000 8 N 2.193068 1.362503 0.000000 9 N 8.029384 6.953884 6.025531 0.000000 10 N 15.560455 14.387062 13.518734 7.616766 0.000000 11 C 1.363626 1.320507 2.095907 8.042112 15.549479 12 C 1.322735 2.213213 1.349900 6.801047 14.296911 13 C 3.608245 2.452591 1.450243 4.645497 12.083872 14 C 4.400254 3.417289 2.507605 3.795698 11.405219 15 C 4.602798 3.363756 3.009268 4.689073 12.135777 16 C 4.647767 3.934049 3.649082 5.618200 12.987296 17 C 5.394168 4.573459 4.647546 6.650594 13.778634 18 C 6.067098 4.789442 5.130107 6.915450 13.793109 19 C 6.029899 4.329165 4.702089 6.217060 13.026501 20 C 5.314528 3.578236 3.659172 5.103324 12.216048 21 C 5.816886 4.638726 3.788470 2.380617 9.950082 22 C 6.761978 5.853767 4.842785 1.348767 8.919320 23 C 8.450478 7.965272 6.784132 2.304794 7.771205 24 C 8.874338 8.027121 6.983143 1.331132 6.857246 25 C 10.295752 9.341992 8.349623 2.443311 5.383564 26 C 11.255050 10.479439 9.405026 3.716142 4.827260 27 C 12.578216 11.710774 10.679218 4.865477 3.503312 28 C 13.019453 11.926833 11.010158 5.077576 2.585928 29 C 12.206939 10.946718 10.129963 4.240644 3.504600 30 C 10.841899 9.623364 8.780663 2.855921 4.826803 31 C 14.422529 13.281385 12.393378 6.477069 1.156109 32 H 2.155797 2.100486 3.137022 8.997414 16.478316 33 H 2.149589 3.240006 2.136723 6.590472 13.975798 34 H 4.483567 4.298001 3.785622 5.821290 13.201562 35 H 6.888339 5.671158 6.127450 7.858249 14.502994 36 H 6.327473 4.802121 4.204013 2.551061 9.750891 37 H 9.160218 8.857654 7.625447 3.337504 7.693352 38 H 11.074915 10.514058 9.355617 4.066998 5.622855 39 H 13.349591 12.594622 11.514782 5.821950 3.488904 40 H 12.726754 11.314293 10.601635 4.881894 3.489074 41 H 10.289812 8.914827 8.179316 2.511605 5.639509 42 H 4.211584 2.524978 2.058800 4.749861 11.958078 43 H 3.970030 3.249229 2.076569 4.496768 11.748921 11 12 13 14 15 11 C 0.000000 12 C 2.101026 0.000000 13 C 3.490164 2.530796 0.000000 14 C 4.369602 3.320499 1.562971 0.000000 15 C 4.276019 3.878138 2.590530 1.564097 0.000000 16 C 4.484460 4.128190 3.637561 2.570565 1.400641 17 C 5.018669 5.147825 4.779045 3.834866 2.393702 18 C 5.398386 5.880885 5.161329 4.372845 2.808769 19 C 5.218502 5.712570 4.499679 3.891270 2.458655 20 C 4.642053 4.760713 3.214047 2.602703 1.397503 21 C 5.723535 4.681295 2.492200 1.488711 2.453946 22 C 6.859478 5.529284 3.543028 2.576395 3.644248 23 C 8.823384 7.154164 5.591386 4.738590 5.873762 24 C 9.039592 7.596533 5.643792 4.805843 5.800906 25 C 10.406954 9.019507 6.967065 6.183090 7.089122 26 C 11.483476 9.952069 8.060594 7.305355 8.294397 27 C 12.756882 11.278493 9.303421 8.573033 9.501135 28 C 13.055082 11.749908 9.589653 8.872825 9.666538 29 C 12.125381 10.978565 8.696745 7.980550 8.660036 30 C 10.782236 9.613855 7.356702 6.605047 7.322290 31 C 14.430424 13.156387 10.963622 10.269840 11.025355 32 H 1.079487 3.142654 4.476945 5.323026 5.025456 33 H 3.158012 1.078037 2.862247 3.444161 4.281376 34 H 4.636227 3.923561 3.886449 2.809629 2.185983 35 H 6.171711 6.827890 6.230245 5.457414 3.893559 36 H 6.010570 5.291558 2.898054 2.200221 2.694377 37 H 9.642280 7.864706 6.501874 5.684878 6.835991 38 H 11.430028 9.761917 8.083781 7.339625 8.423169 39 H 13.600888 12.038233 10.165710 9.449769 10.426185 40 H 12.538318 11.538971 9.167445 8.482789 9.037467 41 H 10.116834 9.113120 6.759091 6.015389 6.599074 42 H 3.766511 3.335458 1.085665 2.193125 2.868535 43 H 4.117265 2.753467 1.090228 2.161579 3.512320 16 17 18 19 20 16 C 0.000000 17 C 1.385030 0.000000 18 C 2.438157 1.391055 0.000000 19 C 2.829869 2.406268 1.395391 0.000000 20 C 2.385036 2.694293 2.352853 1.368380 0.000000 21 C 3.567765 4.691856 5.010471 4.318771 3.037679 22 C 4.519669 5.682394 6.121031 5.537796 4.329845 23 C 6.466386 7.654488 8.271647 7.849282 6.700178 24 C 6.586848 7.665245 8.052461 7.456401 6.352351 25 C 7.904718 8.896181 9.168238 8.508445 7.482573 26 C 9.026693 10.060686 10.427045 9.833383 8.791031 27 C 10.262325 11.235159 11.514531 10.875014 9.889222 28 C 10.508758 11.377327 11.489652 10.757539 9.859624 29 C 9.568390 10.367292 10.365002 9.565030 8.717268 30 C 8.234925 9.087836 9.149699 8.370478 7.456323 31 C 11.873638 12.696230 12.750079 11.996461 11.150162 32 H 5.136732 5.423194 5.659918 5.544974 5.200157 33 H 4.467220 5.625964 6.503969 6.386499 5.348814 34 H 1.081367 2.125656 3.397721 3.909516 3.392170 35 H 3.398845 2.132773 1.087704 2.180192 3.361596 36 H 3.965178 4.868837 4.880203 3.947773 2.738154 37 H 7.325303 8.520480 9.215118 8.863221 7.727187 38 H 9.064968 10.170228 10.671188 10.164855 9.074613 39 H 11.139533 12.140177 12.480219 11.881363 10.879793 40 H 9.986896 10.686254 10.546351 9.683063 8.931535 41 H 7.576585 8.354857 8.301942 7.452638 6.587541 42 H 4.112112 5.067403 5.156977 4.244577 2.994965 43 H 4.490277 5.725785 6.194055 5.542250 4.221549 21 22 23 24 25 21 C 0.000000 22 C 1.374465 0.000000 23 C 3.786048 2.427061 0.000000 24 C 3.525998 2.230976 1.417829 0.000000 25 C 4.814744 3.620562 2.565135 1.473841 0.000000 26 C 6.022888 4.736007 3.021037 2.508652 1.402978 27 C 7.230100 6.000173 4.407017 3.780284 2.424150 28 C 7.439762 6.356396 5.225795 4.271346 2.797636 29 C 6.506006 5.581311 4.983537 3.763848 2.423707 30 C 5.137177 4.197160 3.811924 2.485960 1.404022 31 C 8.822490 7.771673 6.629256 5.701149 4.227455 32 H 6.653833 7.842821 9.864819 10.037671 11.387495 33 H 4.696881 5.297426 6.605364 7.220729 8.659596 34 H 3.897786 4.625021 6.273946 6.624552 8.002701 35 H 6.052867 7.126846 9.229670 8.981473 10.041169 36 H 1.083505 2.079435 4.451106 3.858883 4.930051 37 H 4.831964 3.489007 1.079660 2.246052 2.943482 38 H 6.194802 4.842044 2.711520 2.746728 2.168163 39 H 8.156100 6.880765 5.053650 4.652407 3.404812 40 H 6.995014 6.226845 5.928235 4.630106 3.405242 41 H 4.528754 3.826290 4.096127 2.683048 2.152897 42 H 2.700384 3.870051 6.064000 5.871369 7.069838 43 H 2.747074 3.431642 5.142749 5.317338 6.631946 26 27 28 29 30 26 C 0.000000 27 C 1.387326 0.000000 28 C 2.412418 1.401964 0.000000 29 C 2.793921 2.430894 1.403720 0.000000 30 C 2.420495 2.794013 2.412496 1.385606 0.000000 31 C 3.719165 2.451674 1.429819 2.453602 3.719163 32 H 12.495871 13.754316 14.005701 13.032586 11.701768 33 H 9.475880 10.827857 11.414274 10.754126 9.393438 34 H 9.008927 10.297049 10.681684 9.854817 8.504359 35 H 11.300189 12.345809 12.268101 11.123055 9.957964 36 H 6.249900 7.332756 7.338312 6.256619 4.951440 37 H 2.879056 4.210264 5.261557 5.304711 4.320972 38 H 1.082067 2.126985 3.384128 3.875822 3.410027 39 H 2.145801 1.082184 2.158330 3.411786 3.876190 40 H 3.876328 3.411229 2.159318 1.082415 2.145190 41 H 3.399611 3.875596 3.394165 2.140937 1.081599 42 H 8.248490 9.406160 9.543730 8.550622 7.263560 43 H 7.609817 8.865526 9.253266 8.473816 7.152958 31 32 33 34 35 31 C 0.000000 32 H 15.368388 0.000000 33 H 12.829412 4.170730 0.000000 34 H 12.071589 5.356975 4.047976 0.000000 35 H 13.488512 6.287503 7.477299 4.255132 0.000000 36 H 8.660090 6.849302 5.472375 4.529880 5.872335 37 H 6.591512 10.698636 7.209735 7.024410 10.158220 38 H 4.576737 12.471086 9.182582 8.920221 11.572414 39 H 2.675454 14.617227 11.520589 11.105844 13.315197 40 H 2.676683 13.397038 11.399868 10.372021 11.246352 41 H 4.591803 10.990365 9.004988 7.960714 9.092123 42 H 10.869078 4.611912 3.830702 4.589878 6.189631 43 H 10.627917 5.145747 2.742284 4.560574 7.271894 36 37 38 39 40 36 H 0.000000 37 H 5.528107 0.000000 38 H 6.593446 2.208993 0.000000 39 H 8.325522 4.646094 2.445963 0.000000 40 H 6.590600 6.328101 4.958193 4.305830 0.000000 41 H 4.164597 4.813912 4.305999 4.957777 2.469668 42 H 2.681983 7.036382 8.400749 10.321217 8.908424 43 H 3.296509 5.972198 7.549348 9.666783 9.025635 41 42 43 41 H 0.000000 42 H 6.562314 0.000000 43 H 6.683084 1.775933 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): 0.3069595 0.0580042 0.0547641 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 2788.5229819986 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.40D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-20410.chk" B after Tr= 0.001289 -0.000861 0.000586 Rot= 1.000000 0.000016 -0.000006 -0.000052 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 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1879 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3209 3018. Error on total polarization charges = 0.02551 SCF Done: E(RB3LYP) = -1755.13407203 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 0.000012865 0.000024984 -0.000044093 2 9 -0.000009166 0.000015098 -0.000002526 3 9 -0.000029343 -0.000024236 -0.000031354 4 8 0.000007353 0.000077100 -0.000006925 5 1 0.000002394 -0.000003741 0.000001761 6 7 -0.000000060 0.000004408 -0.000010569 7 7 0.000001951 0.000016454 0.000021126 8 7 -0.000001626 0.000008566 -0.000018794 9 7 -0.000021899 0.000014769 0.000029808 10 7 0.000003413 -0.000015860 -0.000028455 11 6 -0.000013683 -0.000040069 0.000019251 12 6 0.000010256 0.000015654 0.000007325 13 6 0.000004049 0.000017342 -0.000019053 14 6 0.000019982 -0.000090898 0.000033572 15 6 -0.000027994 0.000078879 -0.000004035 16 6 -0.000023281 -0.000045010 -0.000006403 17 6 0.000036217 0.000035817 0.000037635 18 6 -0.000006302 -0.000043458 -0.000011177 19 6 -0.000032841 0.000036751 -0.000045767 20 6 0.000065596 -0.000037076 0.000089192 21 6 0.000000911 0.000029370 -0.000032421 22 6 -0.000011439 -0.000050525 -0.000006115 23 6 -0.000002828 -0.000019227 0.000039998 24 6 -0.000002850 0.000017274 -0.000015021 25 6 0.000009684 -0.000006298 -0.000013754 26 6 -0.000013804 0.000016670 0.000018147 27 6 0.000006155 0.000000745 -0.000031869 28 6 -0.000002988 0.000000413 -0.000006236 29 6 0.000003675 -0.000027693 0.000002503 30 6 0.000005899 0.000004146 0.000008303 31 6 0.000003402 0.000017217 0.000043827 32 1 -0.000000363 0.000003526 -0.000002612 33 1 -0.000002123 -0.000014025 -0.000010854 34 1 -0.000003839 -0.000003575 -0.000018957 35 1 0.000002036 0.000021641 0.000002413 36 1 0.000012770 -0.000002401 0.000007266 37 1 0.000001176 -0.000003795 0.000002946 38 1 0.000001803 -0.000014877 -0.000004249 39 1 -0.000000794 -0.000008261 0.000009170 40 1 0.000001964 0.000006088 0.000006164 41 1 0.000004223 -0.000001495 -0.000001903 42 1 -0.000006304 0.000002810 0.000000670 43 1 -0.000004242 -0.000013205 -0.000007935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090898 RMS 0.000024453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071928 RMS 0.000012152 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= -2.00D-07 DEPred=-2.26D-07 R= 8.86D-01 Trust test= 8.86D-01 RLast= 4.35D-03 DXMaxT set to 4.08D-01 ITU= 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00221 0.00364 0.00766 0.01023 0.01078 Eigenvalues --- 0.01169 0.01462 0.01514 0.01619 0.01719 Eigenvalues --- 0.01757 0.01774 0.01973 0.02038 0.02050 Eigenvalues --- 0.02054 0.02113 0.02120 0.02129 0.02155 Eigenvalues --- 0.02157 0.02181 0.02188 0.02192 0.02214 Eigenvalues --- 0.02247 0.02286 0.02321 0.02330 0.02400 Eigenvalues --- 0.02454 0.02489 0.02501 0.03398 0.04138 Eigenvalues --- 0.04894 0.05458 0.06089 0.06910 0.07329 Eigenvalues --- 0.07837 0.08662 0.09452 0.11993 0.12919 Eigenvalues --- 0.15715 0.15868 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16008 0.16016 0.16052 0.16153 Eigenvalues --- 0.16210 0.17759 0.19869 0.21136 0.22043 Eigenvalues --- 0.22182 0.22991 0.23172 0.23617 0.23722 Eigenvalues --- 0.23854 0.24068 0.24394 0.24943 0.24989 Eigenvalues --- 0.25015 0.25103 0.25301 0.25769 0.26094 Eigenvalues --- 0.26306 0.26892 0.27322 0.32220 0.32824 Eigenvalues --- 0.34096 0.34599 0.34928 0.35165 0.35297 Eigenvalues --- 0.35429 0.35534 0.35544 0.35600 0.35697 Eigenvalues --- 0.35876 0.36037 0.36096 0.36516 0.36662 Eigenvalues --- 0.38509 0.40998 0.41397 0.41541 0.42046 Eigenvalues --- 0.42219 0.43781 0.44398 0.44919 0.45262 Eigenvalues --- 0.45413 0.46082 0.46448 0.46695 0.47814 Eigenvalues --- 0.48098 0.48591 0.48862 0.51247 0.51519 Eigenvalues --- 0.52865 0.53374 0.54201 0.54462 0.55162 Eigenvalues --- 0.60386 0.65926 1.30923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.03347495D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48720 -0.17773 -0.08910 -0.32678 0.05811 RFO-DIIS coefs: 0.02926 0.02532 0.00003 -0.00630 Iteration 1 RMS(Cart)= 0.00184613 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37635 -0.00002 -0.00007 -0.00004 -0.00012 3.37623 R2 3.17190 0.00004 -0.00002 0.00004 0.00002 3.17192 R3 2.58933 0.00000 -0.00007 0.00005 -0.00002 2.58931 R4 2.64610 -0.00005 -0.00016 0.00003 -0.00013 2.64597 R5 1.82474 -0.00000 -0.00002 -0.00000 -0.00002 1.82471 R6 2.68119 -0.00007 0.00006 -0.00016 -0.00011 2.68108 R7 2.57688 -0.00002 0.00003 -0.00004 -0.00000 2.57688 R8 2.49961 -0.00001 0.00010 -0.00007 0.00003 2.49964 R9 2.57476 -0.00002 0.00009 -0.00010 -0.00000 2.57475 R10 2.49540 0.00001 -0.00002 0.00002 0.00000 2.49540 R11 2.55094 0.00001 -0.00008 0.00005 -0.00003 2.55091 R12 2.74056 -0.00001 0.00004 -0.00004 -0.00000 2.74056 R13 2.54880 0.00003 -0.00007 0.00008 0.00001 2.54881 R14 2.51548 -0.00001 0.00007 -0.00007 0.00000 2.51548 R15 2.18473 -0.00003 0.00001 -0.00002 -0.00001 2.18471 R16 2.03993 0.00000 0.00003 -0.00002 0.00002 2.03995 R17 2.03719 0.00001 0.00002 0.00000 0.00002 2.03722 R18 2.95359 0.00000 0.00004 -0.00000 0.00004 2.95363 R19 2.05161 0.00000 0.00002 -0.00001 0.00001 2.05162 R20 2.06023 0.00000 0.00001 -0.00001 0.00000 2.06023 R21 2.95571 0.00002 -0.00012 0.00009 -0.00003 2.95569 R22 2.81326 -0.00001 -0.00019 0.00008 -0.00010 2.81315 R23 2.64683 0.00003 -0.00004 0.00007 0.00003 2.64686 R24 2.64090 -0.00004 0.00001 -0.00005 -0.00003 2.64087 R25 2.61733 -0.00001 0.00005 -0.00003 0.00001 2.61734 R26 2.04349 0.00001 0.00004 0.00000 0.00004 2.04353 R27 2.62871 -0.00003 0.00001 -0.00006 -0.00005 2.62866 R28 2.63691 -0.00001 -0.00000 0.00002 0.00002 2.63692 R29 2.05546 0.00001 0.00003 0.00000 0.00003 2.05550 R30 2.58586 0.00005 0.00004 0.00007 0.00011 2.58598 R31 2.59736 0.00002 0.00001 0.00001 0.00002 2.59738 R32 2.04753 -0.00000 0.00004 -0.00002 0.00002 2.04755 R33 2.67931 0.00002 -0.00003 0.00008 0.00005 2.67936 R34 2.04026 0.00000 0.00002 0.00000 0.00002 2.04028 R35 2.78516 -0.00000 -0.00006 0.00001 -0.00004 2.78511 R36 2.65124 0.00000 -0.00001 0.00001 0.00000 2.65124 R37 2.65322 0.00000 -0.00004 0.00003 -0.00001 2.65321 R38 2.62167 -0.00001 0.00003 -0.00004 -0.00001 2.62166 R39 2.04481 0.00001 0.00001 0.00002 0.00003 2.04484 R40 2.64933 0.00000 -0.00002 0.00001 -0.00001 2.64932 R41 2.04503 0.00001 -0.00000 0.00002 0.00002 2.04505 R42 2.65265 -0.00001 -0.00000 -0.00002 -0.00002 2.65263 R43 2.70197 0.00001 0.00001 0.00002 0.00003 2.70200 R44 2.61842 0.00000 0.00003 -0.00002 0.00001 2.61843 R45 2.04547 0.00001 -0.00001 0.00002 0.00001 2.04548 R46 2.04393 0.00000 0.00001 -0.00000 0.00001 2.04393 A1 1.55096 0.00000 -0.00008 0.00005 -0.00003 1.55093 A2 1.92503 0.00001 -0.00001 0.00007 0.00005 1.92508 A3 1.79590 -0.00001 0.00022 -0.00021 0.00001 1.79591 A4 1.79290 -0.00002 0.00026 -0.00025 0.00000 1.79291 A5 1.90876 0.00001 -0.00009 0.00011 0.00002 1.90878 A6 2.11782 -0.00000 0.00018 -0.00010 0.00007 2.11789 A7 2.25657 -0.00001 -0.00008 -0.00001 -0.00009 2.25648 A8 1.96713 -0.00001 -0.00009 0.00003 -0.00006 1.96707 A9 2.00249 0.00002 -0.00031 0.00029 -0.00002 2.00247 A10 2.15457 -0.00001 0.00012 -0.00012 -0.00001 2.15457 A11 2.12610 -0.00001 0.00019 -0.00017 0.00002 2.12612 A12 1.92472 0.00000 -0.00007 0.00005 -0.00002 1.92470 A13 2.21333 -0.00002 0.00010 -0.00014 -0.00004 2.21329 A14 2.14513 0.00001 -0.00002 0.00009 0.00007 2.14520 A15 1.96520 0.00001 0.00003 -0.00002 0.00002 1.96522 A16 1.87952 0.00001 -0.00000 0.00010 0.00010 1.87962 A17 1.89934 -0.00001 -0.00001 -0.00014 -0.00015 1.89920 A18 1.92851 -0.00001 0.00001 -0.00002 -0.00001 1.92850 A19 1.88120 -0.00000 0.00001 -0.00002 -0.00001 1.88120 A20 1.90955 0.00001 -0.00006 0.00010 0.00004 1.90959 A21 1.82730 -0.00001 0.00010 -0.00005 0.00004 1.82734 A22 1.96160 0.00001 0.00003 0.00004 0.00007 1.96167 A23 1.94558 0.00001 -0.00007 0.00012 0.00004 1.94562 A24 1.95257 0.00001 -0.00003 0.00004 0.00001 1.95258 A25 1.91080 0.00002 -0.00003 0.00003 -0.00001 1.91079 A26 1.86697 -0.00002 0.00001 -0.00016 -0.00016 1.86681 A27 2.09674 0.00002 0.00009 0.00002 0.00011 2.09685 A28 2.14503 -0.00003 -0.00011 -0.00005 -0.00016 2.14487 A29 2.04098 0.00002 0.00002 0.00002 0.00004 2.04102 A30 2.06775 -0.00003 0.00009 -0.00016 -0.00007 2.06767 A31 2.14579 0.00003 0.00006 0.00014 0.00020 2.14599 A32 2.06876 0.00000 -0.00015 0.00002 -0.00013 2.06864 A33 2.05408 0.00000 0.00003 -0.00003 0.00001 2.05408 A34 2.08423 -0.00003 0.00006 -0.00012 -0.00005 2.08417 A35 2.14447 0.00003 -0.00010 0.00015 0.00005 2.14452 A36 2.08458 0.00000 -0.00003 0.00007 0.00004 2.08462 A37 2.06320 0.00002 -0.00005 0.00008 0.00002 2.06323 A38 2.13492 -0.00002 0.00008 -0.00014 -0.00006 2.13485 A39 2.03693 -0.00001 0.00013 -0.00021 -0.00008 2.03686 A40 2.02846 0.00000 -0.00001 -0.00004 -0.00005 2.02841 A41 2.06426 0.00000 0.00018 -0.00014 0.00004 2.06429 A42 2.18992 -0.00000 -0.00015 0.00016 0.00001 2.18993 A43 2.23802 -0.00001 -0.00006 0.00004 -0.00003 2.23800 A44 2.03722 0.00001 0.00008 -0.00003 0.00006 2.03727 A45 2.00793 0.00000 -0.00002 -0.00001 -0.00003 2.00789 A46 1.95930 0.00001 0.00013 -0.00004 0.00009 1.95939 A47 2.19531 -0.00001 -0.00009 0.00005 -0.00004 2.19527 A48 2.12747 -0.00000 -0.00002 -0.00002 -0.00004 2.12743 A49 1.95921 -0.00001 0.00007 -0.00006 0.00001 1.95921 A50 2.09657 0.00001 -0.00011 0.00007 -0.00003 2.09653 A51 2.22739 0.00000 0.00004 -0.00001 0.00003 2.22742 A52 1.98812 0.00001 -0.00003 0.00002 -0.00001 1.98811 A53 2.11327 -0.00001 -0.00009 0.00003 -0.00005 2.11321 A54 2.18175 -0.00000 0.00012 -0.00005 0.00006 2.18182 A55 2.11830 0.00000 -0.00003 0.00001 -0.00002 2.11828 A56 2.08527 0.00000 0.00002 0.00001 0.00002 2.08529 A57 2.07961 -0.00001 0.00001 -0.00002 -0.00001 2.07961 A58 2.10543 0.00000 -0.00001 0.00001 0.00000 2.10543 A59 2.11106 -0.00000 -0.00000 -0.00000 -0.00000 2.11105 A60 2.06667 -0.00000 0.00001 -0.00001 0.00000 2.06667 A61 2.08983 0.00001 0.00000 0.00001 0.00001 2.08984 A62 2.09721 -0.00000 0.00001 -0.00000 0.00000 2.09722 A63 2.09614 -0.00001 -0.00001 -0.00001 -0.00002 2.09612 A64 2.09596 -0.00001 -0.00000 -0.00001 -0.00002 2.09595 A65 2.09332 0.00001 0.00001 0.00001 0.00003 2.09335 A66 2.09390 0.00000 -0.00001 -0.00000 -0.00001 2.09389 A67 2.08989 0.00001 -0.00000 0.00001 0.00001 2.08990 A68 2.09485 -0.00001 -0.00001 -0.00001 -0.00002 2.09483 A69 2.09845 -0.00000 0.00001 -0.00000 0.00001 2.09846 A70 2.10563 -0.00000 -0.00000 -0.00000 -0.00000 2.10563 A71 2.08501 -0.00000 0.00001 -0.00000 0.00001 2.08501 A72 2.09254 0.00000 -0.00001 0.00001 -0.00000 2.09254 A73 3.14232 -0.00000 -0.00008 0.00006 -0.00002 3.14230 A74 3.14175 -0.00001 0.00049 -0.00052 -0.00004 3.14171 D1 -0.00812 -0.00000 -0.00007 0.00003 -0.00005 -0.00817 D2 3.08368 -0.00000 0.00027 -0.00017 0.00009 3.08378 D3 0.00276 0.00000 0.00012 -0.00004 0.00008 0.00285 D4 3.13812 0.00000 -0.00002 0.00010 0.00008 3.13820 D5 -2.81346 0.00000 0.00173 -0.00032 0.00140 -2.81206 D6 -0.69038 0.00001 0.00176 -0.00028 0.00148 -0.68890 D7 1.40549 -0.00001 0.00174 -0.00038 0.00136 1.40685 D8 0.00203 0.00000 -0.00002 0.00008 0.00006 0.00209 D9 3.13606 -0.00000 -0.00006 -0.00002 -0.00008 3.13598 D10 -0.00229 0.00000 -0.00000 0.00004 0.00003 -0.00226 D11 -3.14062 -0.00000 0.00003 -0.00009 -0.00006 -3.14068 D12 -0.00059 0.00001 -0.00003 0.00017 0.00014 -0.00045 D13 -3.13429 0.00000 0.00016 0.00004 0.00021 -3.13408 D14 -0.00091 -0.00000 0.00003 -0.00016 -0.00013 -0.00104 D15 -3.13508 -0.00000 0.00007 -0.00006 0.00001 -3.13507 D16 0.00191 -0.00000 0.00002 -0.00013 -0.00011 0.00180 D17 3.14039 0.00000 -0.00001 -0.00001 -0.00002 3.14036 D18 3.13480 -0.00000 -0.00019 0.00000 -0.00019 3.13461 D19 -0.00991 0.00000 -0.00022 0.00013 -0.00010 -0.01001 D20 1.75845 0.00000 -0.00097 0.00014 -0.00083 1.75762 D21 -0.37190 0.00000 -0.00101 0.00011 -0.00090 -0.37281 D22 -2.44021 -0.00000 -0.00094 0.00001 -0.00093 -2.44114 D23 -1.37353 -0.00000 -0.00074 -0.00001 -0.00075 -1.37428 D24 2.77931 -0.00000 -0.00078 -0.00005 -0.00082 2.77849 D25 0.71100 -0.00001 -0.00070 -0.00014 -0.00085 0.71016 D26 0.01153 0.00000 -0.00000 -0.00001 -0.00001 0.01152 D27 -3.08249 0.00000 -0.00032 0.00018 -0.00014 -3.08264 D28 -0.00957 0.00000 0.00010 -0.00002 0.00008 -0.00949 D29 -3.14155 0.00000 -0.00017 0.00005 -0.00012 3.14152 D30 1.14430 -0.00001 -0.00031 -0.00017 -0.00048 1.14382 D31 -0.98470 -0.00002 -0.00039 -0.00021 -0.00060 -0.98530 D32 -3.05116 0.00000 -0.00035 -0.00005 -0.00040 -3.05157 D33 -3.03647 -0.00000 -0.00028 -0.00006 -0.00034 -3.03681 D34 1.11771 -0.00001 -0.00036 -0.00010 -0.00046 1.11725 D35 -0.94875 0.00001 -0.00032 0.00006 -0.00027 -0.94902 D36 -0.95073 -0.00000 -0.00033 0.00003 -0.00030 -0.95104 D37 -3.07974 -0.00001 -0.00041 -0.00001 -0.00042 -3.08016 D38 1.13699 0.00001 -0.00038 0.00015 -0.00023 1.13676 D39 -0.02534 -0.00000 0.00022 -0.00011 0.00012 -0.02523 D40 -3.13394 0.00000 -0.00003 0.00013 0.00010 -3.13384 D41 2.02466 -0.00001 0.00034 -0.00012 0.00022 2.02489 D42 -1.08393 -0.00000 0.00009 0.00011 0.00020 -1.08373 D43 -2.16618 0.00000 0.00029 -0.00016 0.00012 -2.16605 D44 1.00841 0.00000 0.00003 0.00007 0.00010 1.00851 D45 0.11174 -0.00001 -0.00076 -0.00017 -0.00093 0.11080 D46 -3.03667 -0.00000 -0.00073 -0.00012 -0.00085 -3.03752 D47 -1.90170 -0.00001 -0.00082 -0.00019 -0.00100 -1.90271 D48 1.23307 -0.00000 -0.00079 -0.00013 -0.00092 1.23215 D49 2.26252 -0.00001 -0.00076 -0.00016 -0.00092 2.26161 D50 -0.88588 -0.00001 -0.00074 -0.00010 -0.00084 -0.88672 D51 -3.12515 0.00000 -0.00033 0.00027 -0.00007 -3.12522 D52 -0.02952 -0.00000 -0.00025 0.00008 -0.00017 -0.02969 D53 -0.01463 0.00000 -0.00010 0.00004 -0.00005 -0.01468 D54 3.08099 -0.00000 -0.00002 -0.00014 -0.00015 3.08084 D55 0.05081 0.00000 0.00001 0.00018 0.00019 0.05100 D56 -3.12739 -0.00001 0.00073 -0.00059 0.00014 -3.12725 D57 -3.05877 0.00000 -0.00024 0.00041 0.00017 -3.05860 D58 0.04622 -0.00000 0.00048 -0.00036 0.00012 0.04633 D59 3.13676 0.00000 -0.00037 0.00021 -0.00016 3.13660 D60 -0.03593 0.00000 -0.00025 0.00022 -0.00003 -0.03596 D61 0.03907 0.00001 -0.00045 0.00038 -0.00007 0.03900 D62 -3.13362 0.00001 -0.00033 0.00039 0.00006 -3.13356 D63 -3.11487 -0.00000 0.00036 -0.00017 0.00019 -3.11468 D64 0.05934 -0.00000 0.00044 -0.00024 0.00020 0.05954 D65 0.05833 -0.00000 0.00024 -0.00018 0.00006 0.05839 D66 -3.05065 -0.00000 0.00032 -0.00025 0.00007 -3.05058 D67 -0.02730 -0.00000 0.00011 -0.00011 0.00000 -0.02730 D68 3.08028 -0.00000 0.00002 -0.00003 -0.00001 3.08027 D69 3.07952 -0.00000 0.00024 -0.00038 -0.00014 3.07938 D70 -0.02478 0.00000 -0.00049 0.00040 -0.00009 -0.02487 D71 0.05525 0.00001 -0.00051 0.00058 0.00007 0.05532 D72 -3.14062 0.00001 -0.00014 0.00037 0.00022 -3.14039 D73 -3.07963 0.00001 -0.00054 0.00053 -0.00001 -3.07964 D74 0.00769 0.00001 -0.00017 0.00031 0.00014 0.00784 D75 0.00317 -0.00000 -0.00016 0.00005 -0.00011 0.00306 D76 3.13471 -0.00000 0.00012 -0.00003 0.00009 3.13480 D77 -3.13161 -0.00000 -0.00000 -0.00011 -0.00011 -3.13172 D78 -0.00007 -0.00000 0.00027 -0.00018 0.00009 0.00002 D79 -3.03250 -0.00001 -0.00152 -0.00051 -0.00203 -3.03453 D80 0.10730 -0.00001 -0.00152 -0.00043 -0.00196 0.10534 D81 0.11982 -0.00001 -0.00182 -0.00043 -0.00224 0.11757 D82 -3.02356 -0.00001 -0.00182 -0.00035 -0.00217 -3.02574 D83 3.14095 0.00000 0.00002 0.00008 0.00010 3.14105 D84 0.00691 0.00000 -0.00010 0.00007 -0.00003 0.00689 D85 0.00115 0.00000 0.00003 0.00000 0.00003 0.00117 D86 -3.13289 -0.00000 -0.00009 -0.00000 -0.00010 -3.13299 D87 3.14088 -0.00000 -0.00000 -0.00007 -0.00007 3.14081 D88 0.00208 -0.00000 -0.00002 -0.00008 -0.00010 0.00197 D89 -0.00246 -0.00000 -0.00000 0.00000 -0.00000 -0.00246 D90 -3.14127 -0.00000 -0.00003 -0.00001 -0.00003 -3.14130 D91 0.00057 -0.00000 -0.00002 0.00000 -0.00002 0.00056 D92 -3.13918 -0.00000 -0.00004 -0.00001 -0.00004 -3.13922 D93 3.13480 0.00000 0.00009 0.00001 0.00010 3.13491 D94 -0.00495 0.00000 0.00008 -0.00000 0.00008 -0.00487 D95 -0.00102 -0.00000 -0.00000 -0.00001 -0.00002 -0.00104 D96 3.14077 -0.00000 -0.00003 -0.00002 -0.00005 3.14072 D97 3.13874 -0.00000 0.00001 -0.00000 0.00001 3.13875 D98 -0.00266 -0.00000 -0.00002 -0.00001 -0.00002 -0.00268 D99 -0.00028 0.00000 0.00003 0.00002 0.00005 -0.00024 D100 3.14101 0.00000 0.00005 0.00001 0.00006 3.14107 D101 3.14111 0.00000 0.00005 0.00002 0.00008 3.14119 D102 -0.00078 0.00000 0.00008 0.00001 0.00009 -0.00069 D103 0.00204 -0.00000 -0.00002 -0.00001 -0.00004 0.00200 D104 3.14083 0.00000 0.00000 -0.00001 -0.00000 3.14082 D105 -3.13926 -0.00000 -0.00004 -0.00001 -0.00005 -3.13931 D106 -0.00047 -0.00000 -0.00002 0.00000 -0.00002 -0.00049 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.009950 0.001800 NO RMS Displacement 0.001846 0.001200 NO Predicted change in Energy=-1.346325D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106884 5.351557 7.709299 2 9 0 -0.400565 7.461952 1.398098 3 9 0 2.908259 10.178415 4.789597 4 8 0 2.649325 5.927001 5.019517 5 1 0 1.716606 5.727034 4.869764 6 7 0 5.327251 6.027131 1.713322 7 7 0 4.964524 8.100287 2.538212 8 7 0 4.768533 7.160929 3.505476 9 7 0 1.847955 7.738810 8.744314 10 7 0 0.004504 9.112411 16.005819 11 6 0 5.295529 7.371615 1.487873 12 6 0 4.989492 5.933569 2.988797 13 6 0 4.373006 7.533674 4.850028 14 6 0 2.844460 7.329697 5.104755 15 6 0 1.971590 8.116589 4.072645 16 6 0 1.143051 7.424724 3.180069 17 6 0 0.399929 8.155181 2.267637 18 6 0 0.409202 9.545588 2.227127 19 6 0 1.248286 10.251304 3.090288 20 6 0 1.999183 9.509342 3.961076 21 6 0 2.492756 7.847812 6.455294 22 6 0 2.145866 7.132830 7.576742 23 6 0 1.705383 5.514463 9.330915 24 6 0 1.608183 6.872621 9.726223 25 6 0 1.264141 7.335984 11.082345 26 6 0 1.134891 6.435934 12.150780 27 6 0 0.811079 6.888947 13.421445 28 6 0 0.610181 8.258937 13.641118 29 6 0 0.737614 9.168063 12.579210 30 6 0 1.062830 8.706043 11.314024 31 6 0 0.275240 8.730414 14.948772 32 1 0 5.527298 7.820579 0.533922 33 1 0 4.896378 5.028905 3.567678 34 1 0 1.088991 6.345296 3.143816 35 1 0 -0.267957 10.044479 1.537415 36 1 0 2.514711 8.923243 6.585578 37 1 0 1.547886 4.637613 9.940847 38 1 0 1.291406 5.374958 12.006796 39 1 0 0.715465 6.188203 14.240567 40 1 0 0.581800 10.225527 12.749885 41 1 0 1.160942 9.404322 10.493876 42 1 0 4.647674 8.573483 4.998482 43 1 0 4.915238 6.910533 5.561560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.111421 0.000000 3 F 5.697843 5.461662 0.000000 4 O 2.803623 4.977205 4.265493 0.000000 5 H 2.890719 4.420952 4.608824 0.965597 0.000000 6 N 6.839510 5.913201 5.705099 4.255848 4.805199 7 N 6.516269 5.521912 3.689929 4.029913 4.649456 8 N 5.294367 5.590280 3.770253 2.882003 3.637526 9 N 2.614818 7.687612 4.766099 4.218881 4.367680 10 N 9.348598 14.706244 11.634939 11.740560 11.764515 11 C 7.276965 5.697517 4.947582 4.643470 5.191389 12 C 5.561591 5.824001 5.058965 3.098427 3.780539 13 C 4.251161 5.891344 3.023870 2.362457 3.212600 14 C 3.352716 4.928182 2.866808 1.418767 1.973780 15 C 4.570443 3.634400 2.375394 2.479956 2.531875 16 C 5.073551 2.357871 3.645456 2.809912 2.462963 17 C 6.354973 1.370202 4.092124 4.194927 3.794813 18 C 7.108180 2.384229 3.634832 5.090163 4.824333 19 C 6.788222 3.655502 2.376652 4.938059 4.884145 20 C 5.598923 4.064412 1.400188 3.791588 3.900182 21 C 2.820055 5.839129 2.894633 2.403224 2.759351 22 C 1.786623 6.690910 4.198215 2.871740 3.080302 23 C 1.678506 8.435480 6.619890 4.432761 4.466227 24 C 2.574941 8.587202 6.081837 4.912357 4.990923 25 C 4.003200 9.827093 7.097973 6.376665 6.433476 26 C 4.674120 10.910110 8.446183 7.308039 7.338537 27 C 6.055683 12.097821 9.472463 8.654298 8.677630 28 C 6.773438 12.310497 9.344249 9.161225 9.196269 29 C 6.336928 11.367653 8.149269 8.444411 8.499098 30 C 5.033554 10.100241 6.938417 7.061222 7.129545 31 C 8.196436 13.626682 10.594259 10.587044 10.615283 32 H 8.323541 6.001247 5.525353 5.655876 6.140345 33 H 5.003839 6.219678 5.653597 2.821996 3.506247 34 H 4.781971 2.552103 4.550948 2.475452 1.937793 35 H 8.108978 2.589679 4.547854 6.131002 5.803738 36 H 3.766432 6.127328 2.226181 3.383509 3.714397 37 H 2.408735 9.206080 7.686773 5.205303 5.189527 38 H 4.374247 10.943618 8.819034 7.139381 7.158350 39 H 6.730044 12.953647 10.490518 9.425275 9.435407 40 H 7.175582 11.724567 8.293420 9.083533 9.144427 41 H 5.007352 9.431027 6.015907 6.653995 6.742540 42 H 4.917819 6.299442 2.375922 3.316279 4.087787 43 H 3.863940 6.774676 3.911898 2.528934 3.480014 6 7 8 9 10 6 N 0.000000 7 N 2.260529 0.000000 8 N 2.193053 1.362500 0.000000 9 N 8.029333 6.954090 6.025707 0.000000 10 N 15.560401 14.387586 13.518981 7.616729 0.000000 11 C 1.363624 1.320507 2.095909 8.042172 15.549793 12 C 1.322751 2.213215 1.349886 6.801038 14.296783 13 C 3.608210 2.452639 1.450242 4.645796 12.084200 14 C 4.400312 3.416961 2.507635 3.795627 11.405114 15 C 4.603553 3.363392 3.009628 4.688549 12.135145 16 C 4.648886 3.933449 3.649602 5.617505 12.986318 17 C 5.395773 4.572937 4.648170 6.649623 13.777167 18 C 6.068833 4.789220 5.130744 6.914346 13.791439 19 C 6.031387 4.329213 4.702652 6.216127 13.025169 20 C 5.315470 3.578159 3.659496 5.102648 12.215242 21 C 5.816833 4.638633 3.788456 2.380601 9.950032 22 C 6.761913 5.853853 4.842972 1.348772 8.919278 23 C 8.450354 7.965508 6.784503 2.304810 7.771265 24 C 8.874283 8.027433 6.983453 1.331134 6.857243 25 C 10.295657 9.342334 8.349872 2.443256 5.383584 26 C 11.255378 10.480345 9.405863 3.716175 4.827280 27 C 12.578500 11.711670 10.679974 4.865484 3.503334 28 C 13.019372 11.927280 11.010393 5.077530 2.585937 29 C 12.206463 10.946623 10.129637 4.240525 3.504597 30 C 10.841371 9.623151 8.780264 2.855761 4.826814 31 C 14.422472 13.281884 12.393627 6.477037 1.156101 32 H 2.155797 2.100507 3.137036 8.997488 16.478765 33 H 2.149591 3.240036 2.136758 6.590450 13.975436 34 H 4.484460 4.297267 3.786169 5.820951 13.200915 35 H 6.890310 5.671008 6.128161 7.857008 14.500956 36 H 6.327458 4.802084 4.203867 2.550997 9.750788 37 H 9.160051 8.857908 7.625857 3.337537 7.693486 38 H 11.075602 10.515384 9.356951 4.067103 5.622887 39 H 13.350145 12.595860 11.515891 5.822003 3.488921 40 H 12.726019 11.313849 10.600924 4.881753 3.489040 41 H 10.288910 8.914052 8.178341 2.511351 5.639511 42 H 4.211652 2.525319 2.058879 4.750406 11.958718 43 H 3.969772 3.249397 2.076464 4.497131 11.749303 11 12 13 14 15 11 C 0.000000 12 C 2.101049 0.000000 13 C 3.490186 2.530726 0.000000 14 C 4.369362 3.320785 1.562992 0.000000 15 C 4.276050 3.879180 2.590543 1.564081 0.000000 16 C 4.484353 4.129798 3.637752 2.570649 1.400659 17 C 5.018855 5.149730 4.779158 3.834892 2.393671 18 C 5.398967 5.882676 5.161312 4.372801 2.808742 19 C 5.219245 5.713996 4.499563 3.891225 2.458699 20 C 4.642468 4.761662 3.213803 2.602565 1.397487 21 C 5.723423 4.681305 2.492168 1.488656 2.453747 22 C 6.859425 5.529347 3.543416 2.576337 3.643741 23 C 8.823348 7.154264 5.592118 4.738461 5.872933 24 C 9.039685 7.596576 5.644334 4.805753 5.800212 25 C 10.407077 9.019453 6.967489 6.182963 7.088422 26 C 11.484075 9.952500 8.061725 7.305334 8.293427 27 C 12.757483 11.278831 9.304417 8.572994 9.500208 28 C 13.055313 11.749794 9.590002 8.872711 9.665887 29 C 12.125162 10.977998 8.696410 7.980343 8.659673 30 C 10.781914 9.613256 7.356287 6.604813 7.321945 31 C 14.430711 13.156273 10.963964 10.269741 11.024723 32 H 1.079495 3.142683 4.476994 5.322697 5.025261 33 H 3.158036 1.078049 2.862203 3.444796 4.282892 34 H 4.635778 3.925233 3.886920 2.809981 2.186133 35 H 6.172441 6.829850 6.230255 5.457388 3.893548 36 H 6.010582 5.291458 2.897636 2.200218 2.694532 37 H 9.642218 7.864805 6.502685 5.684735 6.835100 38 H 11.430983 9.762796 8.085520 7.339697 8.421991 39 H 13.601788 12.038874 10.167110 9.449799 10.425122 40 H 12.537822 11.538089 9.166627 8.482540 9.037347 41 H 10.116066 9.112087 6.757936 6.015058 6.599061 42 H 3.766773 3.335389 1.085672 2.193143 2.868336 43 H 4.117298 2.753013 1.090229 2.161595 3.512336 16 17 18 19 20 16 C 0.000000 17 C 1.385038 0.000000 18 C 2.438174 1.391028 0.000000 19 C 2.829962 2.406282 1.395401 0.000000 20 C 2.385071 2.694272 2.352856 1.368439 0.000000 21 C 3.567606 4.691576 5.010094 4.318420 3.037338 22 C 4.519024 5.681558 6.120113 5.537039 4.329245 23 C 6.465155 7.652941 8.270058 7.848059 6.699295 24 C 6.585840 7.663899 8.051009 7.455243 6.351543 25 C 7.903702 8.894776 9.166688 8.507193 7.481728 26 C 9.025045 10.058454 10.424752 9.831705 8.789999 27 C 10.260752 11.232979 11.512254 10.873334 9.888207 28 C 10.507779 11.375898 11.488040 10.756241 9.858806 29 C 9.568044 10.366702 10.364169 9.564196 8.716666 30 C 8.234649 9.087355 9.148976 8.369711 7.455729 31 C 11.872670 12.694788 12.748439 11.995148 11.149358 32 H 5.136187 5.422881 5.660168 5.545572 5.200471 33 H 4.469637 5.628655 6.506323 6.388264 5.350029 34 H 1.081389 2.125601 3.397690 3.909620 3.392277 35 H 3.398878 2.132778 1.087722 2.180179 3.361611 36 H 3.965413 4.868967 4.880222 3.947737 2.738118 37 H 7.323934 8.518759 9.213376 8.861910 7.726259 38 H 9.062817 10.167379 10.668381 10.162909 9.073460 39 H 11.137614 12.137530 12.477523 11.879453 10.878687 40 H 9.987036 10.686297 10.546116 9.682598 8.931129 41 H 7.576998 8.355268 8.302060 7.452390 6.587196 42 H 4.112013 5.067132 5.156553 4.244070 2.994419 43 H 4.490578 5.726002 6.194055 5.542064 4.221224 21 22 23 24 25 21 C 0.000000 22 C 1.374473 0.000000 23 C 3.785984 2.426987 0.000000 24 C 3.525966 2.230937 1.417854 0.000000 25 C 4.814672 3.620493 2.565178 1.473818 0.000000 26 C 6.022936 4.735986 3.020961 2.508621 1.402978 27 C 7.230125 6.000140 4.406973 3.780252 2.424148 28 C 7.439703 6.356344 5.225845 4.271334 2.797647 29 C 6.505838 5.581222 4.983652 3.763839 2.423706 30 C 5.136974 4.197052 3.812057 2.485953 1.404017 31 C 8.822444 7.771637 6.629326 5.701154 4.227483 32 H 6.653709 7.842729 9.864700 10.037753 11.387650 33 H 4.697017 5.297585 6.605538 7.220747 8.659445 34 H 3.897948 4.624719 6.272991 6.623874 8.002024 35 H 6.052472 7.125848 9.227880 8.979819 10.039371 36 H 1.083516 2.079431 4.451031 3.858820 4.929933 37 H 4.831898 3.488937 1.079670 2.246098 2.943592 38 H 6.194951 4.842065 2.711305 2.746699 2.168173 39 H 8.156196 6.880765 5.053567 4.652384 3.404822 40 H 6.994795 6.226756 5.928399 4.630116 3.405251 41 H 4.528420 3.826150 4.096327 2.683063 2.152898 42 H 2.700476 3.870652 6.065036 5.872220 7.070579 43 H 2.746938 3.432170 5.143950 5.318126 6.632540 26 27 28 29 30 26 C 0.000000 27 C 1.387323 0.000000 28 C 2.412420 1.401959 0.000000 29 C 2.793906 2.430869 1.403709 0.000000 30 C 2.420485 2.794000 2.412501 1.385613 0.000000 31 C 3.719193 2.451704 1.429837 2.453600 3.719178 32 H 12.496475 13.754959 14.006027 13.032488 11.701544 33 H 9.476189 10.828026 11.413974 10.753402 9.392727 34 H 9.007537 10.295748 10.681041 9.854853 8.504476 35 H 11.297482 12.343090 12.266170 11.122073 9.957133 36 H 6.249967 7.332789 7.338201 6.256328 4.951095 37 H 2.878945 4.210219 5.261681 5.304948 4.321228 38 H 1.082080 2.126995 3.384141 3.875821 3.410030 39 H 2.145810 1.082195 2.158324 3.411768 3.876188 40 H 3.876319 3.411205 2.159300 1.082422 2.145208 41 H 3.399608 3.875587 3.394169 2.140945 1.081602 42 H 8.250099 9.407626 9.544394 8.550411 7.263246 43 H 7.611445 8.866926 9.253701 8.473275 7.152324 31 32 33 34 35 31 C 0.000000 32 H 15.368794 0.000000 33 H 12.829084 4.170752 0.000000 34 H 12.070955 5.355985 4.050770 0.000000 35 H 13.486524 6.287901 7.479859 4.255089 0.000000 36 H 8.659990 6.849386 5.472287 4.530365 5.872338 37 H 6.591658 10.698469 7.209910 7.023275 10.156237 38 H 4.576778 12.471996 9.183370 8.918236 11.569095 39 H 2.675479 14.618157 11.521049 11.104147 13.311952 40 H 2.676648 13.396697 11.398833 10.372560 11.246082 41 H 4.591810 10.989722 9.003886 7.961544 9.092291 42 H 10.869732 4.612255 3.830546 4.590078 6.189203 43 H 10.628325 5.145867 2.741613 4.561265 7.271923 36 37 38 39 40 36 H 0.000000 37 H 5.528038 0.000000 38 H 6.593664 2.208529 0.000000 39 H 8.325659 4.645949 2.445978 0.000000 40 H 6.590203 6.328411 4.958199 4.305807 0.000000 41 H 4.164003 4.814258 4.306010 4.957778 2.469689 42 H 2.681555 7.037523 8.403068 10.323176 8.907572 43 H 3.295777 5.973557 7.551901 9.668765 9.024405 41 42 43 41 H 0.000000 42 H 6.561017 0.000000 43 H 6.681426 1.775964 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): 0.3069223 0.0580087 0.0547697 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 2788.5584980796 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.40D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-20410.chk" B after Tr= 0.001386 -0.000894 0.000518 Rot= 1.000000 0.000015 -0.000006 -0.000057 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 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2509 1693. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2636 2525. Error on total polarization charges = 0.02551 SCF Done: E(RB3LYP) = -1755.13407212 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 0.000015285 0.000021287 -0.000020817 2 9 -0.000017458 0.000004851 -0.000001741 3 9 -0.000017690 0.000007317 -0.000018989 4 8 0.000000788 0.000056373 -0.000010853 5 1 -0.000002352 -0.000005258 0.000005113 6 7 -0.000001269 -0.000003440 -0.000004246 7 7 -0.000017922 0.000021213 0.000018954 8 7 0.000001726 0.000016255 -0.000005445 9 7 -0.000016355 -0.000009630 0.000019322 10 7 0.000000189 -0.000009031 -0.000012738 11 6 0.000004584 -0.000044083 0.000025547 12 6 0.000001616 0.000010254 -0.000022536 13 6 0.000015438 0.000012186 -0.000016435 14 6 0.000048303 -0.000077580 0.000005254 15 6 -0.000029151 0.000064225 -0.000010586 16 6 -0.000029442 -0.000035024 -0.000010469 17 6 0.000044014 0.000013548 0.000029741 18 6 -0.000005330 -0.000005719 -0.000006557 19 6 -0.000012675 0.000016506 -0.000022040 20 6 0.000022505 -0.000025411 0.000040518 21 6 -0.000009471 0.000031714 0.000002919 22 6 -0.000012895 -0.000020387 -0.000028964 23 6 -0.000017814 -0.000015438 0.000041578 24 6 0.000012132 0.000008501 -0.000022271 25 6 0.000002157 -0.000015253 -0.000002640 26 6 -0.000011902 0.000008099 0.000020937 27 6 0.000005843 -0.000010520 -0.000019000 28 6 -0.000005140 0.000004635 0.000003392 29 6 0.000003513 -0.000017170 -0.000003778 30 6 0.000003330 0.000011828 0.000012239 31 6 0.000009272 0.000003281 0.000017061 32 1 -0.000003364 0.000002608 0.000003041 33 1 -0.000000939 -0.000004840 -0.000012303 34 1 0.000001266 0.000005684 -0.000008494 35 1 0.000008322 0.000011705 0.000007795 36 1 0.000010533 -0.000011378 0.000001263 37 1 0.000002845 0.000003434 0.000001426 38 1 0.000000601 -0.000003724 0.000000095 39 1 -0.000000258 -0.000004623 0.000003313 40 1 0.000003157 0.000001097 0.000002767 41 1 0.000003547 -0.000003392 0.000000650 42 1 -0.000003539 -0.000006653 -0.000001078 43 1 -0.000006005 -0.000008048 -0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077580 RMS 0.000018349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048347 RMS 0.000009984 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= -9.60D-08 DEPred=-1.35D-07 R= 7.13D-01 Trust test= 7.13D-01 RLast= 5.98D-03 DXMaxT set to 4.08D-01 ITU= 0 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00187 0.00364 0.00758 0.00980 0.01068 Eigenvalues --- 0.01142 0.01461 0.01515 0.01617 0.01716 Eigenvalues --- 0.01757 0.01779 0.01974 0.02046 0.02051 Eigenvalues --- 0.02074 0.02113 0.02120 0.02137 0.02155 Eigenvalues --- 0.02157 0.02178 0.02188 0.02192 0.02194 Eigenvalues --- 0.02273 0.02285 0.02334 0.02385 0.02423 Eigenvalues --- 0.02458 0.02498 0.02535 0.03465 0.04143 Eigenvalues --- 0.04891 0.05452 0.06162 0.06915 0.07261 Eigenvalues --- 0.07931 0.08664 0.09455 0.12089 0.13006 Eigenvalues --- 0.15640 0.15907 0.15945 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16018 0.16030 0.16062 Eigenvalues --- 0.16281 0.17789 0.19465 0.21133 0.22045 Eigenvalues --- 0.22179 0.22981 0.23038 0.23381 0.23630 Eigenvalues --- 0.23876 0.23999 0.24449 0.24925 0.24951 Eigenvalues --- 0.25004 0.25108 0.25376 0.25774 0.26258 Eigenvalues --- 0.26597 0.27086 0.28084 0.32087 0.32780 Eigenvalues --- 0.34367 0.34617 0.35104 0.35157 0.35331 Eigenvalues --- 0.35491 0.35535 0.35548 0.35604 0.35697 Eigenvalues --- 0.35961 0.36072 0.36106 0.36833 0.38227 Eigenvalues --- 0.38817 0.40257 0.41043 0.41401 0.42199 Eigenvalues --- 0.42555 0.43443 0.43818 0.45041 0.45286 Eigenvalues --- 0.45476 0.46080 0.46419 0.46928 0.48112 Eigenvalues --- 0.48290 0.48797 0.49927 0.51121 0.51592 Eigenvalues --- 0.52967 0.53657 0.54243 0.54679 0.54909 Eigenvalues --- 0.60714 0.66123 1.30718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.70001091D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.97195 -0.68579 -0.37366 -0.01209 0.07987 RFO-DIIS coefs: 0.01972 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00190348 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000188 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 3.37623 -0.00001 -0.00013 -0.00002 -0.00015 3.37608 R2 3.17192 0.00003 0.00007 0.00002 0.00010 3.17202 R3 2.58931 0.00001 -0.00002 0.00003 0.00001 2.58932 R4 2.64597 -0.00002 -0.00016 -0.00003 -0.00018 2.64579 R5 1.82471 0.00000 -0.00002 0.00000 -0.00001 1.82470 R6 2.68108 -0.00005 -0.00020 0.00001 -0.00019 2.68089 R7 2.57688 -0.00002 -0.00002 -0.00002 -0.00004 2.57684 R8 2.49964 -0.00002 0.00003 -0.00001 0.00002 2.49966 R9 2.57475 -0.00002 -0.00001 -0.00002 -0.00002 2.57473 R10 2.49540 0.00001 0.00000 0.00002 0.00002 2.49542 R11 2.55091 0.00002 -0.00002 0.00001 -0.00001 2.55091 R12 2.74056 -0.00001 -0.00001 0.00001 -0.00000 2.74056 R13 2.54881 0.00002 0.00003 0.00000 0.00003 2.54884 R14 2.51548 0.00000 -0.00003 0.00005 0.00003 2.51550 R15 2.18471 -0.00001 -0.00003 0.00001 -0.00002 2.18470 R16 2.03995 -0.00000 0.00002 -0.00002 0.00001 2.03996 R17 2.03722 -0.00000 0.00003 -0.00002 0.00001 2.03723 R18 2.95363 0.00000 0.00002 0.00001 0.00004 2.95366 R19 2.05162 -0.00001 0.00001 -0.00002 -0.00001 2.05161 R20 2.06023 0.00000 0.00001 -0.00000 0.00001 2.06024 R21 2.95569 0.00004 -0.00003 0.00020 0.00017 2.95585 R22 2.81315 0.00002 -0.00010 0.00004 -0.00006 2.81309 R23 2.64686 0.00002 0.00007 0.00000 0.00007 2.64693 R24 2.64087 -0.00000 -0.00007 0.00005 -0.00003 2.64084 R25 2.61734 -0.00002 0.00001 -0.00003 -0.00003 2.61732 R26 2.04353 -0.00000 0.00005 -0.00004 0.00002 2.04354 R27 2.62866 -0.00001 -0.00008 0.00004 -0.00004 2.62863 R28 2.63692 -0.00002 0.00000 -0.00002 -0.00001 2.63691 R29 2.05550 -0.00001 0.00005 -0.00004 0.00001 2.05551 R30 2.58598 0.00002 0.00015 -0.00002 0.00013 2.58611 R31 2.59738 0.00002 0.00002 0.00004 0.00006 2.59744 R32 2.04755 -0.00001 0.00002 -0.00003 -0.00001 2.04754 R33 2.67936 -0.00000 0.00006 -0.00006 0.00001 2.67936 R34 2.04028 -0.00000 0.00003 -0.00002 0.00000 2.04028 R35 2.78511 0.00001 -0.00006 0.00007 0.00001 2.78512 R36 2.65124 0.00001 -0.00001 0.00003 0.00002 2.65127 R37 2.65321 0.00001 -0.00001 0.00001 0.00000 2.65321 R38 2.62166 -0.00001 -0.00002 -0.00001 -0.00002 2.62164 R39 2.04484 0.00000 0.00005 -0.00004 0.00002 2.04485 R40 2.64932 0.00000 -0.00001 0.00001 -0.00000 2.64932 R41 2.04505 0.00000 0.00004 -0.00002 0.00002 2.04507 R42 2.65263 -0.00000 -0.00003 0.00001 -0.00002 2.65260 R43 2.70200 0.00000 0.00005 -0.00003 0.00002 2.70202 R44 2.61843 -0.00001 0.00002 -0.00001 0.00000 2.61843 R45 2.04548 0.00000 0.00003 -0.00002 0.00001 2.04549 R46 2.04393 -0.00000 0.00001 -0.00001 0.00000 2.04393 A1 1.55093 0.00001 -0.00005 0.00009 0.00004 1.55097 A2 1.92508 0.00001 0.00005 0.00006 0.00012 1.92520 A3 1.79591 -0.00002 0.00003 -0.00006 -0.00002 1.79589 A4 1.79291 -0.00002 -0.00001 -0.00001 -0.00001 1.79290 A5 1.90878 0.00000 0.00004 -0.00003 0.00000 1.90878 A6 2.11789 -0.00001 0.00004 0.00000 0.00005 2.11794 A7 2.25648 0.00001 -0.00008 0.00003 -0.00005 2.25643 A8 1.96707 0.00001 -0.00010 0.00011 0.00000 1.96707 A9 2.00247 0.00003 -0.00002 0.00004 0.00002 2.00249 A10 2.15457 -0.00001 0.00000 -0.00001 -0.00001 2.15456 A11 2.12612 -0.00002 0.00002 -0.00003 -0.00001 2.12611 A12 1.92470 0.00001 -0.00005 0.00006 0.00001 1.92471 A13 2.21329 -0.00002 -0.00007 -0.00003 -0.00010 2.21319 A14 2.14520 0.00001 0.00012 -0.00003 0.00008 2.14528 A15 1.96522 0.00000 0.00001 0.00000 0.00001 1.96523 A16 1.87962 0.00000 0.00010 -0.00003 0.00007 1.87969 A17 1.89920 -0.00000 -0.00016 0.00007 -0.00009 1.89911 A18 1.92850 -0.00000 -0.00007 0.00007 -0.00000 1.92850 A19 1.88120 -0.00001 0.00003 -0.00008 -0.00005 1.88115 A20 1.90959 0.00000 0.00009 -0.00003 0.00005 1.90965 A21 1.82734 -0.00001 0.00003 0.00001 0.00004 1.82738 A22 1.96167 -0.00000 -0.00000 -0.00002 -0.00002 1.96165 A23 1.94562 0.00000 0.00017 -0.00011 0.00006 1.94568 A24 1.95258 0.00001 0.00000 0.00009 0.00009 1.95267 A25 1.91079 0.00002 0.00005 0.00008 0.00013 1.91092 A26 1.86681 -0.00002 -0.00023 -0.00005 -0.00028 1.86653 A27 2.09685 -0.00002 0.00009 -0.00014 -0.00004 2.09680 A28 2.14487 0.00002 -0.00019 0.00016 -0.00003 2.14484 A29 2.04102 0.00000 0.00010 -0.00002 0.00008 2.04110 A30 2.06767 -0.00002 -0.00014 0.00004 -0.00011 2.06756 A31 2.14599 0.00001 0.00022 -0.00005 0.00017 2.14616 A32 2.06864 0.00000 -0.00009 0.00001 -0.00007 2.06856 A33 2.05408 -0.00000 0.00002 -0.00001 0.00001 2.05409 A34 2.08417 -0.00002 -0.00012 0.00003 -0.00009 2.08408 A35 2.14452 0.00002 0.00011 -0.00003 0.00008 2.14460 A36 2.08462 0.00000 0.00002 0.00001 0.00003 2.08465 A37 2.06323 0.00001 0.00008 -0.00002 0.00006 2.06329 A38 2.13485 -0.00001 -0.00010 0.00001 -0.00009 2.13476 A39 2.03686 -0.00000 -0.00007 0.00001 -0.00005 2.03680 A40 2.02841 0.00003 -0.00004 0.00012 0.00008 2.02849 A41 2.06429 -0.00002 0.00006 -0.00010 -0.00005 2.06424 A42 2.18993 -0.00000 -0.00002 -0.00001 -0.00003 2.18990 A43 2.23800 -0.00000 -0.00004 0.00003 -0.00000 2.23799 A44 2.03727 0.00000 0.00008 -0.00004 0.00004 2.03731 A45 2.00789 0.00000 -0.00004 0.00001 -0.00003 2.00786 A46 1.95939 -0.00002 0.00014 -0.00012 0.00002 1.95941 A47 2.19527 0.00001 -0.00006 0.00007 0.00001 2.19528 A48 2.12743 0.00001 -0.00007 0.00005 -0.00002 2.12741 A49 1.95921 -0.00002 -0.00001 -0.00004 -0.00005 1.95916 A50 2.09653 0.00001 -0.00002 0.00003 0.00001 2.09654 A51 2.22742 0.00000 0.00003 0.00001 0.00004 2.22747 A52 1.98811 0.00000 0.00003 -0.00003 0.00000 1.98811 A53 2.11321 0.00001 -0.00008 0.00005 -0.00002 2.11319 A54 2.18182 -0.00001 0.00005 -0.00003 0.00002 2.18184 A55 2.11828 0.00001 -0.00002 0.00004 0.00002 2.11831 A56 2.08529 -0.00000 0.00003 -0.00002 0.00001 2.08531 A57 2.07961 -0.00001 -0.00001 -0.00002 -0.00003 2.07957 A58 2.10543 0.00001 -0.00000 0.00002 0.00002 2.10546 A59 2.11105 -0.00000 -0.00001 0.00001 -0.00001 2.11105 A60 2.06667 -0.00000 0.00002 -0.00003 -0.00001 2.06666 A61 2.08984 0.00000 0.00003 -0.00002 0.00001 2.08985 A62 2.09722 0.00000 0.00000 0.00001 0.00001 2.09723 A63 2.09612 -0.00000 -0.00003 0.00001 -0.00002 2.09610 A64 2.09595 -0.00000 -0.00004 0.00001 -0.00002 2.09593 A65 2.09335 0.00000 0.00004 -0.00001 0.00003 2.09337 A66 2.09389 0.00000 -0.00001 0.00000 -0.00000 2.09389 A67 2.08990 0.00001 0.00003 -0.00000 0.00002 2.08993 A68 2.09483 -0.00000 -0.00004 0.00002 -0.00002 2.09480 A69 2.09846 -0.00000 0.00001 -0.00002 -0.00000 2.09846 A70 2.10563 0.00000 -0.00001 0.00001 0.00000 2.10563 A71 2.08501 -0.00000 -0.00000 -0.00000 -0.00001 2.08501 A72 2.09254 0.00000 0.00001 -0.00001 0.00000 2.09254 A73 3.14230 -0.00000 -0.00012 0.00011 -0.00001 3.14229 A74 3.14171 -0.00001 0.00045 -0.00038 0.00006 3.14178 D1 -0.00817 0.00000 -0.00004 0.00016 0.00012 -0.00805 D2 3.08378 -0.00000 0.00003 0.00000 0.00003 3.08381 D3 0.00285 -0.00000 0.00011 -0.00020 -0.00009 0.00276 D4 3.13820 0.00000 0.00010 0.00003 0.00012 3.13833 D5 -2.81206 -0.00000 0.00098 -0.00037 0.00061 -2.81145 D6 -0.68890 0.00001 0.00100 -0.00027 0.00074 -0.68816 D7 1.40685 -0.00002 0.00082 -0.00041 0.00041 1.40726 D8 0.00209 -0.00000 0.00006 -0.00017 -0.00011 0.00198 D9 3.13598 0.00000 -0.00009 0.00014 0.00005 3.13603 D10 -0.00226 -0.00000 0.00002 -0.00005 -0.00002 -0.00228 D11 -3.14068 0.00000 -0.00011 0.00015 0.00003 -3.14064 D12 -0.00045 -0.00000 0.00012 -0.00032 -0.00020 -0.00065 D13 -3.13408 -0.00000 0.00017 -0.00028 -0.00011 -3.13419 D14 -0.00104 0.00000 -0.00011 0.00031 0.00019 -0.00085 D15 -3.13507 -0.00000 0.00004 -0.00000 0.00003 -3.13504 D16 0.00180 0.00000 -0.00009 0.00024 0.00015 0.00195 D17 3.14036 0.00000 0.00004 0.00005 0.00009 3.14045 D18 3.13461 0.00000 -0.00015 0.00020 0.00005 3.13466 D19 -0.01001 0.00000 -0.00002 0.00001 -0.00001 -0.01002 D20 1.75762 0.00000 -0.00071 0.00008 -0.00064 1.75698 D21 -0.37281 0.00000 -0.00070 0.00001 -0.00069 -0.37350 D22 -2.44114 -0.00000 -0.00078 0.00003 -0.00075 -2.44188 D23 -1.37428 0.00000 -0.00065 0.00012 -0.00053 -1.37481 D24 2.77849 0.00000 -0.00064 0.00005 -0.00058 2.77790 D25 0.71016 -0.00000 -0.00071 0.00007 -0.00064 0.70952 D26 0.01152 -0.00000 -0.00004 -0.00008 -0.00012 0.01140 D27 -3.08264 0.00000 -0.00011 0.00008 -0.00003 -3.08267 D28 -0.00949 -0.00000 0.00012 -0.00008 0.00005 -0.00945 D29 3.14152 0.00000 -0.00007 0.00006 -0.00001 3.14151 D30 1.14382 -0.00000 -0.00023 0.00005 -0.00018 1.14364 D31 -0.98530 -0.00000 -0.00024 0.00001 -0.00023 -0.98554 D32 -3.05157 0.00000 0.00001 -0.00003 -0.00003 -3.05160 D33 -3.03681 -0.00000 -0.00014 0.00006 -0.00009 -3.03690 D34 1.11725 -0.00000 -0.00016 0.00002 -0.00014 1.11711 D35 -0.94902 0.00000 0.00009 -0.00002 0.00007 -0.94895 D36 -0.95104 -0.00000 -0.00006 0.00001 -0.00005 -0.95109 D37 -3.08016 -0.00000 -0.00007 -0.00003 -0.00010 -3.08026 D38 1.13676 0.00000 0.00018 -0.00007 0.00010 1.13686 D39 -0.02523 -0.00000 0.00005 0.00026 0.00031 -0.02492 D40 -3.13384 -0.00000 0.00006 0.00013 0.00019 -3.13365 D41 2.02489 -0.00001 0.00008 0.00032 0.00040 2.02529 D42 -1.08373 -0.00000 0.00009 0.00019 0.00029 -1.08344 D43 -2.16605 0.00001 0.00000 0.00043 0.00044 -2.16562 D44 1.00851 0.00001 0.00001 0.00031 0.00032 1.00883 D45 0.11080 -0.00000 -0.00084 -0.00011 -0.00095 0.10985 D46 -3.03752 0.00000 -0.00074 0.00003 -0.00072 -3.03824 D47 -1.90271 0.00000 -0.00100 -0.00011 -0.00111 -1.90382 D48 1.23215 0.00000 -0.00090 0.00003 -0.00088 1.23128 D49 2.26161 -0.00001 -0.00090 -0.00023 -0.00113 2.26048 D50 -0.88672 -0.00001 -0.00080 -0.00009 -0.00089 -0.88761 D51 -3.12522 0.00000 0.00003 -0.00006 -0.00003 -3.12525 D52 -0.02969 -0.00000 -0.00019 0.00001 -0.00018 -0.02987 D53 -0.01468 0.00000 0.00001 0.00007 0.00008 -0.01461 D54 3.08084 -0.00000 -0.00020 0.00013 -0.00007 3.08077 D55 0.05100 -0.00000 0.00004 -0.00002 0.00002 0.05103 D56 -3.12725 -0.00001 -0.00004 0.00011 0.00007 -3.12717 D57 -3.05860 0.00000 0.00005 -0.00014 -0.00009 -3.05869 D58 0.04633 -0.00000 -0.00003 -0.00001 -0.00004 0.04629 D59 3.13660 0.00001 -0.00022 0.00026 0.00004 3.13664 D60 -0.03596 0.00000 0.00003 -0.00010 -0.00007 -0.03603 D61 0.03900 0.00001 -0.00002 0.00020 0.00017 0.03918 D62 -3.13356 0.00000 0.00023 -0.00016 0.00006 -3.13350 D63 -3.11468 -0.00001 0.00020 -0.00029 -0.00009 -3.11477 D64 0.05954 -0.00000 0.00025 -0.00025 0.00000 0.05954 D65 0.05839 -0.00000 -0.00006 0.00008 0.00002 0.05841 D66 -3.05058 0.00000 -0.00001 0.00012 0.00011 -3.05046 D67 -0.02730 -0.00000 0.00004 -0.00002 0.00003 -0.02727 D68 3.08027 -0.00000 -0.00000 -0.00006 -0.00007 3.08021 D69 3.07938 -0.00000 -0.00008 0.00012 0.00004 3.07942 D70 -0.02487 0.00000 0.00000 -0.00002 -0.00001 -0.02488 D71 0.05532 0.00001 0.00028 0.00030 0.00058 0.05590 D72 -3.14039 0.00001 0.00037 0.00012 0.00049 -3.13991 D73 -3.07964 0.00001 0.00018 0.00017 0.00035 -3.07929 D74 0.00784 0.00000 0.00027 -0.00001 0.00026 0.00809 D75 0.00306 0.00000 -0.00016 0.00020 0.00005 0.00311 D76 3.13480 0.00000 0.00005 0.00006 0.00011 3.13491 D77 -3.13172 -0.00000 -0.00014 -0.00004 -0.00018 -3.13190 D78 0.00002 -0.00000 0.00006 -0.00018 -0.00012 -0.00010 D79 -3.03453 -0.00001 -0.00184 -0.00027 -0.00211 -3.03664 D80 0.10534 -0.00001 -0.00173 -0.00030 -0.00203 0.10331 D81 0.11757 -0.00001 -0.00206 -0.00011 -0.00217 0.11540 D82 -3.02574 -0.00001 -0.00195 -0.00015 -0.00210 -3.02784 D83 3.14105 0.00000 0.00013 -0.00001 0.00012 3.14117 D84 0.00689 0.00000 0.00002 -0.00000 0.00002 0.00691 D85 0.00117 0.00000 0.00002 0.00002 0.00005 0.00122 D86 -3.13299 0.00000 -0.00009 0.00003 -0.00005 -3.13304 D87 3.14081 -0.00000 -0.00010 0.00000 -0.00010 3.14071 D88 0.00197 -0.00000 -0.00013 0.00001 -0.00012 0.00185 D89 -0.00246 -0.00000 0.00001 -0.00003 -0.00003 -0.00249 D90 -3.14130 -0.00000 -0.00003 -0.00002 -0.00005 -3.14135 D91 0.00056 -0.00000 -0.00001 0.00000 -0.00001 0.00054 D92 -3.13922 -0.00000 -0.00004 -0.00001 -0.00005 -3.13927 D93 3.13491 -0.00000 0.00009 -0.00001 0.00008 3.13499 D94 -0.00487 -0.00000 0.00006 -0.00002 0.00005 -0.00483 D95 -0.00104 -0.00000 -0.00003 -0.00002 -0.00004 -0.00108 D96 3.14072 -0.00000 -0.00008 0.00001 -0.00007 3.14065 D97 3.13875 -0.00000 0.00000 -0.00001 -0.00001 3.13874 D98 -0.00268 0.00000 -0.00005 0.00002 -0.00003 -0.00271 D99 -0.00024 0.00000 0.00006 0.00001 0.00006 -0.00018 D100 3.14107 0.00000 0.00005 0.00003 0.00008 3.14115 D101 3.14119 0.00000 0.00011 -0.00002 0.00009 3.14128 D102 -0.00069 0.00000 0.00010 0.00000 0.00010 -0.00059 D103 0.00200 0.00000 -0.00005 0.00002 -0.00003 0.00197 D104 3.14082 0.00000 -0.00001 0.00001 -0.00000 3.14082 D105 -3.13931 -0.00000 -0.00004 -0.00000 -0.00004 -3.13935 D106 -0.00049 -0.00000 -0.00000 -0.00001 -0.00002 -0.00050 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010842 0.001800 NO RMS Displacement 0.001904 0.001200 NO Predicted change in Energy=-8.472586D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.107654 5.351577 7.709269 2 9 0 -0.402372 7.460993 1.400644 3 9 0 2.908459 10.178427 4.789256 4 8 0 2.650931 5.927017 5.019669 5 1 0 1.718319 5.726654 4.869821 6 7 0 5.327800 6.027518 1.712612 7 7 0 4.963538 8.100626 2.536973 8 7 0 4.769065 7.161443 3.504695 9 7 0 1.848679 7.738783 8.744267 10 7 0 0.002923 9.112708 16.005149 11 6 0 5.294758 7.371879 1.486739 12 6 0 4.990807 5.934106 2.988310 13 6 0 4.373989 7.534232 4.849367 14 6 0 2.845625 7.329677 5.104832 15 6 0 1.971793 8.116322 4.073215 16 6 0 1.142674 7.424124 3.181382 17 6 0 0.398751 8.154397 2.269476 18 6 0 0.407675 9.544782 2.228810 19 6 0 1.247235 10.250817 3.091234 20 6 0 1.999016 9.509059 3.961541 21 6 0 2.494169 7.847760 6.455411 22 6 0 2.146831 7.132768 7.576756 23 6 0 1.705550 5.514437 9.330795 24 6 0 1.608437 6.872608 9.726091 25 6 0 1.264088 7.336038 11.082117 26 6 0 1.131872 6.435756 12.150007 27 6 0 0.807679 6.888815 13.420545 28 6 0 0.609384 8.259107 13.640690 29 6 0 0.739855 9.168467 12.579366 30 6 0 1.065407 8.706400 11.314282 31 6 0 0.273974 8.730661 14.948210 32 1 0 5.525571 7.820724 0.532495 33 1 0 4.898860 5.029507 3.567486 34 1 0 1.088776 6.344680 3.145122 35 1 0 -0.270168 10.043507 1.539641 36 1 0 2.516490 8.923161 6.585848 37 1 0 1.547870 4.637574 9.940663 38 1 0 1.286263 5.374509 12.005665 39 1 0 0.709728 6.187870 14.239232 40 1 0 0.586118 10.226180 12.750421 41 1 0 1.165851 9.404884 10.494590 42 1 0 4.648321 8.574149 4.997629 43 1 0 4.916757 6.911296 5.560676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.109755 0.000000 3 F 5.697916 5.461570 0.000000 4 O 2.803610 4.977257 4.265430 0.000000 5 H 2.890455 4.420459 4.608818 0.965590 0.000000 6 N 6.840039 5.914985 5.705172 4.255861 4.804877 7 N 6.516594 5.522080 3.689632 4.029455 4.648588 8 N 5.295013 5.591111 3.770165 2.881916 3.637201 9 N 2.614773 7.685909 4.766247 4.218854 4.367721 10 N 9.348669 14.703196 11.635040 11.740585 11.764500 11 C 7.277303 5.698478 4.947499 4.643171 5.190657 12 C 5.562317 5.825671 5.059035 3.098627 3.780515 13 C 4.251976 5.891747 3.023766 2.362429 3.212528 14 C 3.352696 4.928259 2.866865 1.418665 1.973760 15 C 4.569810 3.634385 2.375360 2.479931 2.531668 16 C 5.072317 2.357871 3.645469 2.809888 2.462438 17 C 6.353542 1.370210 4.092020 4.194890 3.794337 18 C 7.106921 2.384159 3.634737 5.090120 4.823985 19 C 6.787424 3.655464 2.376591 4.938064 4.883989 20 C 5.598386 4.064411 1.400090 3.791524 3.900045 21 C 2.820014 5.838682 2.894775 2.403161 2.759552 22 C 1.786543 6.689583 4.198365 2.871697 3.080304 23 C 1.678558 8.433251 6.620073 4.432807 4.466037 24 C 2.574941 8.585023 6.082010 4.912367 4.990856 25 C 4.003222 9.824643 7.098115 6.376672 6.433433 26 C 4.674157 10.906596 8.446568 7.308083 7.338110 27 C 6.055716 12.094198 9.472802 8.654325 8.677255 28 C 6.773500 12.307696 9.344380 9.161254 9.196260 29 C 6.336984 11.365913 8.149152 8.444420 8.499444 30 C 5.033610 10.098793 6.938276 7.061233 7.129955 31 C 8.196514 13.623730 10.594380 10.587080 10.615277 32 H 8.323757 6.001966 5.525219 5.655476 6.139437 33 H 5.004891 6.221768 5.653830 2.822684 3.506841 34 H 4.780775 2.552035 4.551048 2.475621 1.937232 35 H 8.107561 2.589629 4.547733 6.130979 5.803395 36 H 3.766356 6.127318 2.226449 3.383470 3.714765 37 H 2.408792 9.203644 7.686954 5.205343 5.189276 38 H 4.374268 10.939441 8.819620 7.139448 7.157579 39 H 6.730081 12.949399 10.490997 9.425320 9.434820 40 H 7.175656 11.723515 8.293112 9.083544 9.145024 41 H 5.007424 9.430688 6.015471 6.654004 6.743338 42 H 4.918633 6.299756 2.375762 3.316226 4.087722 43 H 3.865260 6.775040 3.911840 2.528924 3.480037 6 7 8 9 10 6 N 0.000000 7 N 2.260538 0.000000 8 N 2.193065 1.362488 0.000000 9 N 8.029750 6.954407 6.026200 0.000000 10 N 15.561148 14.388321 13.519796 7.616751 0.000000 11 C 1.363605 1.320518 2.095897 8.042499 15.550505 12 C 1.322761 2.213201 1.349881 6.801534 14.297573 13 C 3.608209 2.452659 1.450240 4.646427 12.085085 14 C 4.400451 3.416697 2.507660 3.795624 11.405133 15 C 4.604165 3.363157 3.009940 4.687901 12.134260 16 C 4.650062 3.933437 3.650239 5.616328 12.984581 17 C 5.397151 4.572935 4.648803 6.648154 13.774751 18 C 6.070028 4.789201 5.131268 6.912981 13.789054 19 C 6.032236 4.329138 4.703028 6.215210 13.023548 20 C 5.315977 3.577914 3.659670 5.102054 12.214335 21 C 5.816949 4.638522 3.788523 2.380629 9.950069 22 C 6.762272 5.854058 4.843408 1.348789 8.919323 23 C 8.451075 7.966109 6.785366 2.304825 7.771325 24 C 8.874891 8.027961 6.984179 1.331148 6.857280 25 C 10.296291 9.342912 8.350608 2.443254 5.383618 26 C 11.256629 10.481598 9.407296 3.716283 4.827289 27 C 12.579706 11.712890 10.681337 4.865563 3.503357 28 C 13.020081 11.927964 11.011186 5.077554 2.585941 29 C 12.206602 10.946664 10.129774 4.240457 3.504592 30 C 10.841424 9.623073 8.780297 2.855656 4.826820 31 C 14.423217 13.282611 12.394446 6.477069 1.156092 32 H 2.155778 2.100513 3.137025 8.997747 16.479438 33 H 2.149552 3.240049 2.136806 6.591118 13.976344 34 H 4.485755 4.297322 3.786941 5.819915 13.199294 35 H 6.891685 5.671079 6.128752 7.855438 14.497996 36 H 6.327452 4.801875 4.203718 2.550979 9.750752 37 H 9.160821 8.858564 7.626775 3.337566 7.693612 38 H 11.077336 10.517138 9.358927 4.067286 5.622896 39 H 13.351723 12.597476 11.517653 5.822128 3.488942 40 H 12.725782 11.313457 10.600618 4.881647 3.489010 41 H 10.288418 8.913315 8.177701 2.511130 5.639506 42 H 4.211693 2.525553 2.058924 4.751118 11.959735 43 H 3.969586 3.249535 2.076401 4.498121 11.750702 11 12 13 14 15 11 C 0.000000 12 C 2.101022 0.000000 13 C 3.490191 2.530691 0.000000 14 C 4.369282 3.321007 1.563011 0.000000 15 C 4.276231 3.879888 2.590712 1.564169 0.000000 16 C 4.484902 4.131048 3.638090 2.570724 1.400694 17 C 5.019551 5.151057 4.779431 3.834918 2.393614 18 C 5.399607 5.883785 5.161519 4.372847 2.808700 19 C 5.219687 5.714799 4.499718 3.891335 2.458728 20 C 4.642639 4.762172 3.213826 2.602608 1.397472 21 C 5.723414 4.681460 2.492269 1.488622 2.453540 22 C 6.859659 5.529812 3.544017 2.576333 3.643187 23 C 8.823929 7.155149 5.593151 4.738527 5.872209 24 C 9.040197 7.597296 5.645217 4.805787 5.799471 25 C 10.407635 9.020175 6.968353 6.182980 7.087622 26 C 11.485262 9.953880 8.063332 7.305515 8.292427 27 C 12.758642 11.280140 9.305924 8.573136 9.499184 28 C 13.055973 11.750562 9.590885 8.872739 9.665047 29 C 12.125232 10.978162 8.696583 7.980231 8.659058 30 C 10.781881 9.613334 7.356346 6.604681 7.321391 31 C 14.431415 13.157068 10.964862 10.269773 11.023861 32 H 1.079499 3.142662 4.477007 5.322546 5.025277 33 H 3.157998 1.078053 2.862229 3.445285 4.283913 34 H 4.636341 3.926704 3.887430 2.810196 2.186274 35 H 6.173232 6.831081 6.230485 5.457437 3.893511 36 H 6.010504 5.291406 2.897378 2.200212 2.694625 37 H 9.642844 7.865750 6.503759 5.684791 6.834351 38 H 11.432643 9.764706 8.087711 7.340013 8.420882 39 H 13.603325 12.040568 10.169025 9.450029 10.423993 40 H 12.537498 11.537851 9.166309 8.482343 9.036896 41 H 10.115451 9.111576 6.757221 6.014783 6.598786 42 H 3.766920 3.335339 1.085665 2.193153 2.868440 43 H 4.117278 2.752717 1.090233 2.161580 3.512469 16 17 18 19 20 16 C 0.000000 17 C 1.385024 0.000000 18 C 2.438198 1.391009 0.000000 19 C 2.830063 2.406282 1.395393 0.000000 20 C 2.385147 2.694261 2.352870 1.368508 0.000000 21 C 3.567250 4.691147 5.009741 4.318243 3.037184 22 C 4.518023 5.680381 6.119068 5.536372 4.328786 23 C 6.463669 7.651101 8.268395 7.847005 6.698659 24 C 6.584400 7.662078 8.049321 7.454133 6.350864 25 C 7.902159 8.892759 9.164771 8.505906 7.480959 26 C 9.022928 10.055650 10.422124 9.830025 8.789091 27 C 10.258617 11.230105 11.509522 10.871565 9.887250 28 C 10.506128 11.373647 11.485846 10.754757 9.857961 29 C 9.566980 10.365256 10.362720 9.563136 8.715986 30 C 8.233727 9.086125 9.147748 8.368800 7.455112 31 C 11.870969 12.692437 12.746129 11.993581 11.148478 32 H 5.136505 5.423350 5.660629 5.545868 5.200521 33 H 4.471265 5.630342 6.507727 6.389309 5.350773 34 H 1.081397 2.125551 3.397673 3.909722 3.392400 35 H 3.398912 2.132803 1.087727 2.180121 3.361611 36 H 3.965460 4.868972 4.880296 3.947912 2.738256 37 H 7.322358 8.516786 9.211592 8.860788 7.725595 38 H 9.060326 10.164095 10.665364 10.161052 9.072511 39 H 11.135161 12.134208 12.474387 11.877471 10.877660 40 H 9.986380 10.685392 10.545162 9.681817 8.930563 41 H 7.576737 8.354918 8.301657 7.451973 6.586786 42 H 4.112284 5.067333 5.156702 4.244167 2.994387 43 H 4.490851 5.726228 6.194224 5.542197 4.221235 21 22 23 24 25 21 C 0.000000 22 C 1.374507 0.000000 23 C 3.786046 2.427010 0.000000 24 C 3.526016 2.230963 1.417857 0.000000 25 C 4.814703 3.620513 2.565199 1.473821 0.000000 26 C 6.023125 4.736095 3.020909 2.508650 1.402990 27 C 7.230277 6.000226 4.406942 3.780273 2.424162 28 C 7.439748 6.356390 5.225896 4.271367 2.797676 29 C 6.505744 5.581198 4.983745 3.763852 2.423710 30 C 5.136852 4.197011 3.812169 2.485966 1.404018 31 C 8.822494 7.771692 6.629393 5.701199 4.227526 32 H 6.653651 7.842880 9.865171 10.038181 11.388137 33 H 4.697361 5.298265 6.606672 7.221657 8.660331 34 H 3.897742 4.623845 6.271545 6.622531 8.000589 35 H 6.052079 7.124678 9.225943 8.977846 10.037090 36 H 1.083513 2.079436 4.451040 3.858816 4.929899 37 H 4.831951 3.488955 1.079672 2.246127 2.943664 38 H 6.195266 4.842240 2.711145 2.746735 2.168185 39 H 8.156428 6.880893 5.053506 4.652417 3.404847 40 H 6.994619 6.226704 5.928532 4.630135 3.405261 41 H 4.528137 3.826041 4.096495 2.683075 2.152896 42 H 2.700582 3.871295 6.066141 5.873201 7.071558 43 H 2.747081 3.433092 5.145568 5.319508 6.633906 26 27 28 29 30 26 C 0.000000 27 C 1.387310 0.000000 28 C 2.412414 1.401958 0.000000 29 C 2.793875 2.430842 1.403697 0.000000 30 C 2.420471 2.793990 2.412510 1.385615 0.000000 31 C 3.719209 2.451734 1.429849 2.453597 3.719192 32 H 12.497572 13.756045 14.006636 13.032520 11.701470 33 H 9.477732 10.829476 11.414875 10.753711 9.392963 34 H 9.005450 10.293659 10.679504 9.853958 8.503732 35 H 11.294311 12.339761 12.263486 11.120314 9.955663 36 H 6.250138 7.332917 7.338176 6.256106 4.950830 37 H 2.878839 4.210172 5.261793 5.305151 4.321452 38 H 1.082088 2.126981 3.384137 3.875798 3.410027 39 H 2.145813 1.082205 2.158320 3.411747 3.876188 40 H 3.876295 3.411181 2.159281 1.082429 2.145214 41 H 3.399600 3.875577 3.394173 2.140948 1.081602 42 H 8.251948 9.409377 9.545406 8.550559 7.263254 43 H 7.613855 8.869192 9.255090 8.473686 7.152572 31 32 33 34 35 31 C 0.000000 32 H 15.369453 0.000000 33 H 12.830003 4.170711 0.000000 34 H 12.069370 5.356274 4.052754 0.000000 35 H 13.483670 6.288537 7.481391 4.255070 0.000000 36 H 8.659967 6.849308 5.472362 4.530511 5.872379 37 H 6.591790 10.698980 7.211112 7.021707 10.154140 38 H 4.576795 12.473545 9.185464 8.915686 11.565452 39 H 2.675503 14.619616 11.522881 11.101691 13.308108 40 H 2.676618 13.396347 11.398748 10.372101 11.244918 41 H 4.591814 10.989087 9.003557 7.961499 9.091815 42 H 10.870762 4.612444 3.830479 4.590499 6.189364 43 H 10.629737 5.145903 2.741214 4.561732 7.272115 36 37 38 39 40 36 H 0.000000 37 H 5.528044 0.000000 38 H 6.593998 2.208109 0.000000 39 H 8.325893 4.645814 2.445970 0.000000 40 H 6.589852 6.328683 4.958182 4.305785 0.000000 41 H 4.163477 4.814563 4.306015 4.957779 2.469695 42 H 2.681222 7.038679 8.405575 10.325408 8.907103 43 H 3.295431 5.975241 7.555136 9.671596 9.024153 41 42 43 41 H 0.000000 42 H 6.560053 0.000000 43 H 6.680628 1.775996 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): 0.3068659 0.0580127 0.0547751 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 2788.5649574238 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.41D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-20410.chk" B after Tr= 0.001969 -0.001145 0.000678 Rot= 1.000000 0.000019 -0.000007 -0.000077 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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2565 841. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3348 1789. Error on total polarization charges = 0.02551 SCF Done: E(RB3LYP) = -1755.13407220 A.U. after 12 cycles NFock= 12 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 -0.000000436 -0.000002261 0.000000418 2 9 -0.000013097 -0.000001964 -0.000001855 3 9 0.000008562 0.000014001 0.000002317 4 8 0.000000815 0.000006815 -0.000011893 5 1 -0.000002257 -0.000001195 0.000005714 6 7 0.000001165 -0.000004216 0.000010266 7 7 0.000015003 0.000022238 0.000016982 8 7 -0.000021425 0.000006883 -0.000004455 9 7 -0.000008882 -0.000017391 0.000005686 10 7 -0.000007182 -0.000002255 0.000004360 11 6 -0.000018109 -0.000024766 0.000009605 12 6 0.000013651 -0.000004296 -0.000028102 13 6 -0.000003852 0.000004093 -0.000013994 14 6 0.000050067 -0.000033001 -0.000015804 15 6 -0.000016523 0.000033046 0.000000713 16 6 -0.000017951 -0.000006000 -0.000011160 17 6 0.000021233 -0.000008201 0.000013256 18 6 -0.000000182 0.000028211 0.000000145 19 6 0.000008356 -0.000011179 0.000000616 20 6 -0.000024059 -0.000006718 -0.000004487 21 6 -0.000013971 0.000021118 0.000026875 22 6 -0.000003838 0.000010221 -0.000017052 23 6 -0.000004917 -0.000000113 0.000018795 24 6 0.000008884 0.000001132 -0.000027441 25 6 -0.000002187 -0.000015725 0.000006072 26 6 -0.000004225 -0.000001467 0.000008209 27 6 0.000001952 -0.000013885 -0.000002304 28 6 -0.000008518 0.000004919 0.000009247 29 6 0.000001788 -0.000002848 -0.000005803 30 6 0.000002861 0.000010101 0.000010138 31 6 0.000022081 -0.000008304 -0.000007861 32 1 -0.000003573 0.000002691 0.000005404 33 1 -0.000001962 0.000002478 -0.000006330 34 1 0.000003330 0.000010636 -0.000000657 35 1 0.000007786 0.000001129 0.000007319 36 1 0.000005275 -0.000007107 -0.000003892 37 1 0.000002720 0.000004838 -0.000001323 38 1 -0.000000654 0.000002792 0.000002222 39 1 0.000000417 -0.000001607 -0.000002794 40 1 0.000003944 -0.000003903 0.000000158 41 1 0.000002657 -0.000003559 0.000002143 42 1 0.000001204 -0.000004461 -0.000001446 43 1 -0.000005951 -0.000000919 0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050067 RMS 0.000011924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028786 RMS 0.000006740 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= -7.90D-08 DEPred=-8.47D-08 R= 9.32D-01 Trust test= 9.32D-01 RLast= 5.41D-03 DXMaxT set to 4.08D-01 ITU= 0 0 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00163 0.00371 0.00704 0.00924 0.01061 Eigenvalues --- 0.01121 0.01459 0.01512 0.01628 0.01710 Eigenvalues --- 0.01758 0.01780 0.01958 0.02044 0.02050 Eigenvalues --- 0.02058 0.02113 0.02118 0.02138 0.02142 Eigenvalues --- 0.02156 0.02157 0.02187 0.02189 0.02192 Eigenvalues --- 0.02280 0.02285 0.02332 0.02385 0.02443 Eigenvalues --- 0.02468 0.02502 0.02830 0.03522 0.04149 Eigenvalues --- 0.04907 0.05463 0.06283 0.06884 0.07246 Eigenvalues --- 0.07767 0.08670 0.09445 0.12086 0.13116 Eigenvalues --- 0.15758 0.15836 0.15940 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16023 0.16057 0.16077 Eigenvalues --- 0.16339 0.17802 0.18820 0.21692 0.22044 Eigenvalues --- 0.22187 0.22999 0.23159 0.23318 0.23667 Eigenvalues --- 0.23872 0.23984 0.24536 0.24889 0.24968 Eigenvalues --- 0.25064 0.25137 0.25414 0.25778 0.26348 Eigenvalues --- 0.26680 0.27475 0.28306 0.32134 0.33095 Eigenvalues --- 0.34001 0.34618 0.35122 0.35159 0.35319 Eigenvalues --- 0.35404 0.35530 0.35545 0.35632 0.35698 Eigenvalues --- 0.35964 0.36089 0.36103 0.36870 0.37406 Eigenvalues --- 0.38860 0.40575 0.41211 0.41405 0.42196 Eigenvalues --- 0.42440 0.43576 0.44162 0.45093 0.45417 Eigenvalues --- 0.45588 0.46058 0.46416 0.47252 0.48143 Eigenvalues --- 0.48348 0.48827 0.50351 0.50890 0.51924 Eigenvalues --- 0.52917 0.53947 0.54225 0.54801 0.56114 Eigenvalues --- 0.60244 0.64378 1.31096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.28381539D-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: 1.61805 -0.55748 -0.00695 -0.05361 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00142404 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37608 0.00001 -0.00011 0.00004 -0.00007 3.37601 R2 3.17202 0.00001 0.00006 0.00000 0.00006 3.17208 R3 2.58932 0.00001 0.00001 0.00002 0.00002 2.58935 R4 2.64579 0.00001 -0.00013 0.00003 -0.00010 2.64569 R5 1.82470 0.00000 -0.00001 0.00000 -0.00001 1.82469 R6 2.68089 -0.00000 -0.00013 0.00001 -0.00012 2.68077 R7 2.57684 -0.00001 -0.00002 -0.00000 -0.00003 2.57681 R8 2.49966 -0.00003 0.00001 -0.00003 -0.00001 2.49964 R9 2.57473 -0.00001 -0.00001 -0.00001 -0.00002 2.57471 R10 2.49542 0.00001 0.00001 0.00000 0.00001 2.49543 R11 2.55091 0.00002 -0.00001 0.00002 0.00001 2.55092 R12 2.74056 -0.00001 -0.00000 -0.00002 -0.00002 2.74054 R13 2.54884 0.00000 0.00002 -0.00001 0.00001 2.54886 R14 2.51550 -0.00000 0.00002 -0.00002 0.00000 2.51551 R15 2.18470 0.00001 -0.00001 0.00001 -0.00000 2.18469 R16 2.03996 -0.00001 0.00001 -0.00001 -0.00000 2.03995 R17 2.03723 -0.00000 0.00001 -0.00001 -0.00000 2.03722 R18 2.95366 -0.00001 0.00003 -0.00006 -0.00003 2.95363 R19 2.05161 -0.00000 -0.00001 -0.00001 -0.00001 2.05159 R20 2.06024 -0.00000 0.00001 -0.00000 0.00000 2.06025 R21 2.95585 0.00003 0.00010 0.00005 0.00014 2.95599 R22 2.81309 0.00003 -0.00005 0.00006 0.00001 2.81310 R23 2.64693 0.00001 0.00004 0.00000 0.00005 2.64698 R24 2.64084 -0.00000 -0.00002 -0.00001 -0.00003 2.64081 R25 2.61732 -0.00001 -0.00001 -0.00002 -0.00003 2.61728 R26 2.04354 -0.00001 0.00001 -0.00002 -0.00000 2.04354 R27 2.62863 0.00001 -0.00003 0.00003 0.00000 2.62863 R28 2.63691 -0.00001 -0.00001 -0.00002 -0.00002 2.63689 R29 2.05551 -0.00001 0.00001 -0.00002 -0.00001 2.05550 R30 2.58611 -0.00001 0.00009 -0.00003 0.00006 2.58617 R31 2.59744 0.00001 0.00004 -0.00000 0.00004 2.59748 R32 2.04754 -0.00001 -0.00000 -0.00001 -0.00001 2.04753 R33 2.67936 -0.00001 0.00001 -0.00003 -0.00002 2.67934 R34 2.04028 -0.00001 0.00000 -0.00001 -0.00001 2.04028 R35 2.78512 0.00002 -0.00000 0.00003 0.00002 2.78514 R36 2.65127 0.00001 0.00001 0.00000 0.00002 2.65128 R37 2.65321 0.00001 -0.00000 0.00001 0.00001 2.65322 R38 2.62164 -0.00001 -0.00001 -0.00000 -0.00002 2.62162 R39 2.04485 -0.00001 0.00001 -0.00001 -0.00000 2.04485 R40 2.64932 0.00000 -0.00000 0.00001 0.00001 2.64932 R41 2.04507 -0.00000 0.00001 -0.00001 0.00000 2.04508 R42 2.65260 0.00000 -0.00002 0.00001 -0.00001 2.65259 R43 2.70202 -0.00001 0.00002 -0.00002 -0.00000 2.70202 R44 2.61843 -0.00001 0.00000 -0.00001 -0.00000 2.61843 R45 2.04549 -0.00000 0.00001 -0.00001 0.00000 2.04550 R46 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 A1 1.55097 0.00001 0.00002 0.00000 0.00002 1.55099 A2 1.92520 0.00000 0.00007 0.00000 0.00008 1.92527 A3 1.79589 -0.00001 -0.00001 -0.00001 -0.00002 1.79587 A4 1.79290 -0.00002 -0.00001 -0.00004 -0.00004 1.79285 A5 1.90878 0.00000 0.00000 0.00002 0.00002 1.90880 A6 2.11794 -0.00001 0.00004 -0.00005 -0.00001 2.11793 A7 2.25643 0.00001 -0.00004 0.00003 -0.00001 2.25642 A8 1.96707 0.00001 -0.00001 0.00001 0.00000 1.96707 A9 2.00249 0.00002 0.00001 0.00003 0.00004 2.00253 A10 2.15456 -0.00001 -0.00000 0.00000 -0.00000 2.15456 A11 2.12611 -0.00001 -0.00000 -0.00004 -0.00004 2.12607 A12 1.92471 0.00000 0.00000 -0.00000 -0.00000 1.92471 A13 2.21319 -0.00000 -0.00006 0.00001 -0.00005 2.21314 A14 2.14528 -0.00000 0.00006 -0.00000 0.00006 2.14534 A15 1.96523 -0.00000 0.00001 -0.00000 0.00001 1.96524 A16 1.87969 -0.00000 0.00005 -0.00002 0.00003 1.87972 A17 1.89911 0.00000 -0.00007 0.00004 -0.00003 1.89908 A18 1.92850 0.00000 -0.00001 0.00002 0.00002 1.92851 A19 1.88115 -0.00001 -0.00002 -0.00003 -0.00006 1.88109 A20 1.90965 0.00000 0.00004 -0.00001 0.00003 1.90968 A21 1.82738 -0.00001 0.00003 -0.00002 0.00001 1.82739 A22 1.96165 0.00000 -0.00001 -0.00001 -0.00002 1.96163 A23 1.94568 0.00000 0.00005 0.00005 0.00009 1.94577 A24 1.95267 0.00001 0.00006 0.00004 0.00009 1.95276 A25 1.91092 0.00001 0.00008 0.00006 0.00014 1.91106 A26 1.86653 -0.00002 -0.00019 -0.00011 -0.00030 1.86624 A27 2.09680 -0.00001 -0.00002 -0.00003 -0.00005 2.09675 A28 2.14484 0.00001 -0.00003 0.00003 0.00000 2.14484 A29 2.04110 -0.00000 0.00005 -0.00000 0.00005 2.04115 A30 2.06756 -0.00000 -0.00007 0.00002 -0.00005 2.06751 A31 2.14616 -0.00000 0.00013 -0.00004 0.00008 2.14625 A32 2.06856 0.00000 -0.00006 0.00002 -0.00003 2.06853 A33 2.05409 -0.00000 0.00001 -0.00000 0.00001 2.05410 A34 2.08408 0.00000 -0.00006 0.00002 -0.00004 2.08404 A35 2.14460 -0.00000 0.00005 -0.00002 0.00004 2.14464 A36 2.08465 -0.00000 0.00002 -0.00002 0.00001 2.08466 A37 2.06329 0.00000 0.00004 -0.00001 0.00003 2.06332 A38 2.13476 -0.00000 -0.00006 0.00002 -0.00004 2.13472 A39 2.03680 0.00000 -0.00004 0.00004 -0.00000 2.03680 A40 2.02849 0.00001 0.00005 0.00002 0.00006 2.02855 A41 2.06424 -0.00001 -0.00003 -0.00001 -0.00003 2.06421 A42 2.18990 0.00000 -0.00002 -0.00001 -0.00003 2.18986 A43 2.23799 0.00001 -0.00000 0.00003 0.00002 2.23802 A44 2.03731 -0.00001 0.00003 -0.00004 -0.00001 2.03730 A45 2.00786 0.00000 -0.00003 0.00002 -0.00001 2.00785 A46 1.95941 -0.00002 0.00002 -0.00003 -0.00000 1.95941 A47 2.19528 0.00001 -0.00000 0.00003 0.00003 2.19530 A48 2.12741 0.00000 -0.00002 -0.00000 -0.00002 2.12738 A49 1.95916 -0.00000 -0.00003 -0.00000 -0.00004 1.95912 A50 2.09654 0.00001 0.00000 0.00001 0.00001 2.09656 A51 2.22747 -0.00000 0.00003 -0.00001 0.00002 2.22749 A52 1.98811 0.00000 0.00000 0.00001 0.00001 1.98813 A53 2.11319 0.00001 -0.00002 0.00002 -0.00000 2.11319 A54 2.18184 -0.00001 0.00002 -0.00003 -0.00001 2.18183 A55 2.11831 0.00001 0.00001 0.00003 0.00004 2.11835 A56 2.08531 -0.00000 0.00001 -0.00002 -0.00001 2.08530 A57 2.07957 -0.00001 -0.00002 -0.00001 -0.00003 2.07954 A58 2.10546 0.00000 0.00001 0.00001 0.00002 2.10548 A59 2.11105 0.00000 -0.00000 0.00001 0.00000 2.11105 A60 2.06666 -0.00000 -0.00001 -0.00001 -0.00002 2.06664 A61 2.08985 -0.00000 0.00001 -0.00000 0.00001 2.08986 A62 2.09723 0.00000 0.00001 -0.00000 0.00000 2.09723 A63 2.09610 0.00000 -0.00001 0.00000 -0.00001 2.09609 A64 2.09593 -0.00000 -0.00002 -0.00000 -0.00002 2.09591 A65 2.09337 -0.00000 0.00002 -0.00000 0.00002 2.09339 A66 2.09389 0.00000 -0.00000 0.00001 0.00000 2.09389 A67 2.08993 0.00000 0.00002 -0.00000 0.00002 2.08994 A68 2.09480 0.00000 -0.00002 0.00001 -0.00001 2.09480 A69 2.09846 -0.00000 0.00000 -0.00001 -0.00001 2.09845 A70 2.10563 0.00000 0.00000 0.00001 0.00001 2.10564 A71 2.08501 -0.00000 -0.00000 -0.00001 -0.00001 2.08499 A72 2.09254 0.00000 0.00000 0.00000 0.00000 2.09255 A73 3.14229 0.00000 -0.00001 0.00001 0.00000 3.14230 A74 3.14178 -0.00002 0.00012 -0.00031 -0.00019 3.14158 D1 -0.00805 -0.00000 0.00007 -0.00015 -0.00008 -0.00813 D2 3.08381 -0.00000 0.00003 -0.00019 -0.00015 3.08365 D3 0.00276 0.00000 -0.00005 0.00017 0.00012 0.00287 D4 3.13833 0.00000 0.00008 0.00009 0.00017 3.13849 D5 -2.81145 -0.00000 0.00052 -0.00032 0.00020 -2.81125 D6 -0.68816 0.00000 0.00060 -0.00029 0.00030 -0.68786 D7 1.40726 -0.00001 0.00038 -0.00041 -0.00003 1.40723 D8 0.00198 0.00001 -0.00007 0.00032 0.00026 0.00224 D9 3.13603 -0.00000 0.00002 -0.00010 -0.00007 3.13596 D10 -0.00228 -0.00000 -0.00002 0.00000 -0.00001 -0.00230 D11 -3.14064 -0.00000 0.00002 -0.00013 -0.00011 -3.14076 D12 -0.00065 0.00001 -0.00012 0.00047 0.00035 -0.00030 D13 -3.13419 0.00000 -0.00005 0.00025 0.00020 -3.13399 D14 -0.00085 -0.00001 0.00011 -0.00049 -0.00038 -0.00122 D15 -3.13504 -0.00000 0.00003 -0.00008 -0.00006 -3.13509 D16 0.00195 -0.00000 0.00009 -0.00030 -0.00022 0.00173 D17 3.14045 -0.00000 0.00006 -0.00018 -0.00012 3.14033 D18 3.13466 -0.00000 0.00001 -0.00006 -0.00005 3.13461 D19 -0.01002 0.00000 -0.00002 0.00006 0.00005 -0.00997 D20 1.75698 0.00001 -0.00048 0.00026 -0.00022 1.75675 D21 -0.37350 0.00000 -0.00052 0.00025 -0.00027 -0.37377 D22 -2.44188 0.00000 -0.00055 0.00024 -0.00031 -2.44219 D23 -1.37481 0.00000 -0.00040 -0.00001 -0.00041 -1.37522 D24 2.77790 -0.00000 -0.00043 -0.00002 -0.00046 2.77745 D25 0.70952 -0.00000 -0.00047 -0.00002 -0.00050 0.70902 D26 0.01140 0.00000 -0.00008 0.00009 0.00001 0.01141 D27 -3.08267 0.00000 -0.00004 0.00012 0.00008 -3.08259 D28 -0.00945 0.00000 0.00004 0.00004 0.00008 -0.00937 D29 3.14151 0.00000 -0.00002 0.00003 0.00001 3.14152 D30 1.14364 -0.00000 -0.00011 0.00006 -0.00006 1.14359 D31 -0.98554 -0.00000 -0.00015 0.00006 -0.00009 -0.98562 D32 -3.05160 0.00000 -0.00001 0.00014 0.00013 -3.05147 D33 -3.03690 -0.00000 -0.00005 0.00005 -0.00000 -3.03690 D34 1.11711 -0.00000 -0.00008 0.00005 -0.00003 1.11708 D35 -0.94895 0.00000 0.00006 0.00012 0.00019 -0.94876 D36 -0.95109 -0.00000 -0.00002 0.00003 0.00001 -0.95107 D37 -3.08026 -0.00000 -0.00006 0.00004 -0.00002 -3.08028 D38 1.13686 0.00000 0.00009 0.00011 0.00020 1.13706 D39 -0.02492 0.00000 0.00020 0.00016 0.00035 -0.02457 D40 -3.13365 0.00000 0.00012 0.00018 0.00029 -3.13336 D41 2.02529 -0.00000 0.00026 0.00015 0.00041 2.02571 D42 -1.08344 -0.00000 0.00018 0.00017 0.00035 -1.08309 D43 -2.16562 0.00001 0.00027 0.00018 0.00045 -2.16516 D44 1.00883 0.00001 0.00019 0.00020 0.00039 1.00923 D45 0.10985 -0.00000 -0.00067 0.00002 -0.00065 0.10921 D46 -3.03824 0.00000 -0.00052 0.00012 -0.00041 -3.03865 D47 -1.90382 0.00000 -0.00078 -0.00002 -0.00080 -1.90461 D48 1.23128 0.00000 -0.00063 0.00007 -0.00056 1.23072 D49 2.26048 -0.00001 -0.00078 -0.00003 -0.00081 2.25967 D50 -0.88761 -0.00000 -0.00063 0.00006 -0.00057 -0.88818 D51 -3.12525 0.00000 -0.00003 0.00009 0.00006 -3.12519 D52 -0.02987 0.00000 -0.00013 0.00005 -0.00007 -0.02995 D53 -0.01461 0.00000 0.00005 0.00007 0.00011 -0.01449 D54 3.08077 0.00000 -0.00005 0.00003 -0.00002 3.08075 D55 0.05103 0.00000 0.00003 -0.00002 0.00001 0.05103 D56 -3.12717 -0.00001 0.00006 -0.00019 -0.00012 -3.12730 D57 -3.05869 0.00000 -0.00005 0.00000 -0.00005 -3.05874 D58 0.04629 -0.00000 -0.00001 -0.00016 -0.00018 0.04612 D59 3.13664 0.00000 -0.00000 0.00006 0.00006 3.13670 D60 -0.03603 0.00000 -0.00005 0.00004 -0.00000 -0.03603 D61 0.03918 0.00001 0.00009 0.00009 0.00018 0.03936 D62 -3.13350 0.00000 0.00004 0.00008 0.00012 -3.13338 D63 -3.11477 -0.00000 -0.00003 -0.00009 -0.00013 -3.11490 D64 0.05954 -0.00000 0.00003 -0.00006 -0.00003 0.05950 D65 0.05841 -0.00000 0.00001 -0.00008 -0.00006 0.05835 D66 -3.05046 -0.00000 0.00008 -0.00005 0.00003 -3.05043 D67 -0.02727 -0.00000 0.00002 -0.00001 0.00001 -0.02726 D68 3.08021 -0.00000 -0.00004 -0.00004 -0.00008 3.08012 D69 3.07942 -0.00000 0.00002 -0.00003 -0.00002 3.07940 D70 -0.02488 0.00000 -0.00002 0.00013 0.00012 -0.02477 D71 0.05590 0.00001 0.00036 0.00020 0.00056 0.05646 D72 -3.13991 0.00000 0.00032 0.00015 0.00047 -3.13943 D73 -3.07929 0.00000 0.00022 0.00010 0.00032 -3.07897 D74 0.00809 0.00000 0.00017 0.00006 0.00024 0.00833 D75 0.00311 -0.00000 0.00002 -0.00016 -0.00014 0.00297 D76 3.13491 -0.00000 0.00008 -0.00015 -0.00007 3.13484 D77 -3.13190 -0.00000 -0.00012 -0.00007 -0.00020 -3.13210 D78 -0.00010 -0.00000 -0.00007 -0.00006 -0.00012 -0.00023 D79 -3.03664 -0.00000 -0.00149 -0.00012 -0.00160 -3.03824 D80 0.10331 -0.00000 -0.00144 -0.00012 -0.00155 0.10176 D81 0.11540 -0.00000 -0.00155 -0.00013 -0.00168 0.11372 D82 -3.02784 -0.00000 -0.00150 -0.00013 -0.00163 -3.02946 D83 3.14117 0.00000 0.00008 0.00002 0.00011 3.14128 D84 0.00691 0.00000 0.00001 0.00002 0.00003 0.00694 D85 0.00122 0.00000 0.00003 0.00002 0.00005 0.00128 D86 -3.13304 0.00000 -0.00004 0.00002 -0.00002 -3.13307 D87 3.14071 -0.00000 -0.00007 -0.00002 -0.00009 3.14063 D88 0.00185 -0.00000 -0.00009 -0.00002 -0.00010 0.00175 D89 -0.00249 -0.00000 -0.00001 -0.00002 -0.00003 -0.00253 D90 -3.14135 -0.00000 -0.00003 -0.00002 -0.00005 -3.14140 D91 0.00054 -0.00000 -0.00001 -0.00002 -0.00002 0.00052 D92 -3.13927 -0.00000 -0.00003 -0.00001 -0.00005 -3.13932 D93 3.13499 -0.00000 0.00006 -0.00001 0.00005 3.13504 D94 -0.00483 -0.00000 0.00004 -0.00001 0.00003 -0.00480 D95 -0.00108 0.00000 -0.00003 0.00000 -0.00003 -0.00110 D96 3.14065 0.00000 -0.00005 0.00001 -0.00004 3.14061 D97 3.13874 0.00000 -0.00000 0.00000 -0.00000 3.13874 D98 -0.00271 0.00000 -0.00002 0.00001 -0.00002 -0.00273 D99 -0.00018 -0.00000 0.00004 0.00000 0.00005 -0.00013 D100 3.14115 0.00000 0.00005 0.00001 0.00006 3.14121 D101 3.14128 -0.00000 0.00007 -0.00000 0.00006 3.14134 D102 -0.00059 0.00000 0.00007 0.00001 0.00008 -0.00051 D103 0.00197 0.00000 -0.00002 0.00001 -0.00001 0.00196 D104 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.13935 -0.00000 -0.00003 -0.00000 -0.00003 -3.13938 D106 -0.00050 -0.00000 -0.00001 -0.00001 -0.00002 -0.00052 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007948 0.001800 NO RMS Displacement 0.001424 0.001200 NO Predicted change in Energy=-4.620986D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.108457 5.351443 7.709408 2 9 0 -0.404001 7.460443 1.402900 3 9 0 2.909053 10.178311 4.788951 4 8 0 2.652158 5.926877 5.019670 5 1 0 1.719571 5.726279 4.870008 6 7 0 5.327875 6.028025 1.711700 7 7 0 4.963051 8.101014 2.536177 8 7 0 4.769421 7.161760 3.503986 9 7 0 1.849220 7.738669 8.744223 10 7 0 0.001110 9.113099 16.004432 11 6 0 5.293860 7.372337 1.485757 12 6 0 4.991636 5.934511 2.987582 13 6 0 4.374798 7.534400 4.848820 14 6 0 2.846597 7.329505 5.104885 15 6 0 1.972019 8.116096 4.073744 16 6 0 1.142279 7.423742 3.182569 17 6 0 0.397799 8.153920 2.271069 18 6 0 0.406732 9.544300 2.230172 19 6 0 1.246815 10.250457 3.091966 20 6 0 1.999131 9.508810 3.961957 21 6 0 2.495331 7.847565 6.455530 22 6 0 2.147652 7.132592 7.576807 23 6 0 1.706085 5.514360 9.330896 24 6 0 1.608764 6.872547 9.726043 25 6 0 1.264079 7.336062 11.081968 26 6 0 1.129750 6.435679 12.149520 27 6 0 0.805148 6.888824 13.419913 28 6 0 0.608586 8.259331 13.640298 29 6 0 0.741235 9.168796 12.579342 30 6 0 1.067156 8.706639 11.314388 31 6 0 0.272711 8.730986 14.947660 32 1 0 5.523931 7.821266 0.531375 33 1 0 4.900492 5.029867 3.566814 34 1 0 1.088369 6.344297 3.146387 35 1 0 -0.271558 10.042961 1.541407 36 1 0 2.517889 8.922949 6.586031 37 1 0 1.548464 4.637527 9.940817 38 1 0 1.282723 5.374249 12.005012 39 1 0 0.705522 6.187781 14.238318 40 1 0 0.588893 10.226683 12.750582 41 1 0 1.169273 9.405216 10.494984 42 1 0 4.648990 8.574348 4.997067 43 1 0 4.917932 6.911476 5.559864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.108613 0.000000 3 F 5.698129 5.461545 0.000000 4 O 2.803823 4.977244 4.265434 0.000000 5 H 2.890315 4.420150 4.608908 0.965586 0.000000 6 N 6.840681 5.916214 5.704827 4.255862 4.804771 7 N 6.516990 5.522671 3.689046 4.029248 4.648257 8 N 5.295616 5.591786 3.769839 2.881846 3.637060 9 N 2.614745 7.684363 4.766475 4.218956 4.367615 10 N 9.348710 14.700345 11.635198 11.740743 11.764312 11 C 7.277681 5.699145 4.946907 4.642897 5.190203 12 C 5.563122 5.826885 5.058846 3.098806 3.780648 13 C 4.252595 5.892093 3.023617 2.362374 3.212473 14 C 3.352778 4.928308 2.866952 1.418603 1.973750 15 C 4.569460 3.634386 2.375350 2.479928 2.531599 16 C 5.071507 2.357871 3.645491 2.809854 2.462133 17 C 6.352618 1.370223 4.091979 4.194838 3.794076 18 C 7.106190 2.384140 3.634685 5.090087 4.823854 19 C 6.787012 3.655450 2.376552 4.938054 4.883966 20 C 5.598128 4.064434 1.400039 3.791497 3.900033 21 C 2.820018 5.838241 2.895001 2.403192 2.759626 22 C 1.786508 6.688464 4.198605 2.871798 3.080215 23 C 1.678592 8.431657 6.620336 4.433046 4.465939 24 C 2.574931 8.583214 6.082245 4.912526 4.990720 25 C 4.003230 9.822542 7.098337 6.376835 6.433298 26 C 4.674188 10.903779 8.446964 7.308308 7.337740 27 C 6.055743 12.091212 9.473154 8.654529 8.676897 28 C 6.773543 12.305181 9.344570 9.161428 9.196120 29 C 6.337014 11.364106 8.149157 8.444543 8.499523 30 C 5.033640 10.097273 6.938281 7.061359 7.130093 31 C 8.196559 13.621041 10.594547 10.587247 10.615119 32 H 8.324040 6.002510 5.524509 5.655138 6.138881 33 H 5.005992 6.223172 5.653842 2.823194 3.507358 34 H 4.779906 2.551999 4.551107 2.475654 1.936810 35 H 8.106729 2.589618 4.547654 6.130953 5.803269 36 H 3.766333 6.127089 2.226756 3.383484 3.714935 37 H 2.408828 9.202011 7.687211 5.205597 5.189196 38 H 4.374308 10.936271 8.820176 7.139730 7.157027 39 H 6.730108 12.945991 10.491445 9.425547 9.434326 40 H 7.175686 11.722108 8.292952 9.083633 9.145245 41 H 5.007452 9.429917 6.015258 6.654086 6.743720 42 H 4.919168 6.300122 2.375582 3.316166 4.087681 43 H 3.866186 6.775300 3.911792 2.528830 3.479958 6 7 8 9 10 6 N 0.000000 7 N 2.260562 0.000000 8 N 2.193061 1.362477 0.000000 9 N 8.030176 6.954644 6.026647 0.000000 10 N 15.561950 14.388852 13.520564 7.616771 0.000000 11 C 1.363591 1.320526 2.095860 8.042704 15.551058 12 C 1.322753 2.213214 1.349886 6.802108 14.298502 13 C 3.608191 2.452633 1.450230 4.646981 12.085906 14 C 4.400488 3.416557 2.507642 3.795650 11.405180 15 C 4.604462 3.363126 3.010123 4.687312 12.133417 16 C 4.650881 3.933804 3.650767 5.615241 12.982926 17 C 5.397960 4.573250 4.649252 6.646862 13.772532 18 C 6.070474 4.789234 5.131486 6.911869 13.786975 19 C 6.032339 4.328905 4.703037 6.214497 13.022179 20 C 5.316019 3.577648 3.659630 5.101563 12.213512 21 C 5.817040 4.638448 3.788591 2.380637 9.950088 22 C 6.762645 5.854251 4.843799 1.348796 8.919356 23 C 8.451826 7.966606 6.786076 2.304826 7.771354 24 C 8.875511 8.028358 6.984797 1.331148 6.857317 25 C 10.296957 9.343345 8.351264 2.443263 5.383642 26 C 11.257821 10.482553 9.408489 3.716379 4.827292 27 C 12.580870 11.713807 10.682488 4.865635 3.503372 28 C 13.020825 11.928451 11.011904 5.077580 2.585938 29 C 12.206857 10.946646 10.129983 4.240405 3.504586 30 C 10.841602 9.622981 8.780421 2.855581 4.826818 31 C 14.423985 13.283112 12.395183 6.477091 1.156089 32 H 2.155764 2.100495 3.136981 8.997844 16.479863 33 H 2.149517 3.240072 2.136842 6.591922 13.977520 34 H 4.486843 4.297856 3.787646 5.818843 13.197641 35 H 6.892196 5.671143 6.128989 7.854172 14.495451 36 H 6.327378 4.801636 4.203591 2.550967 9.750724 37 H 9.161648 8.859110 7.627522 3.337569 7.693665 38 H 11.078942 10.518502 9.360539 4.067449 5.622890 39 H 13.353196 12.598695 11.519105 5.822231 3.488959 40 H 12.725706 11.313081 10.600476 4.881552 3.488997 41 H 10.288123 8.912704 8.177298 2.510951 5.639499 42 H 4.211685 2.525601 2.058932 4.751657 11.960565 43 H 3.969496 3.249572 2.076374 4.499043 11.752076 11 12 13 14 15 11 C 0.000000 12 C 2.100990 0.000000 13 C 3.490148 2.530680 0.000000 14 C 4.369099 3.321171 1.562995 0.000000 15 C 4.276154 3.880354 2.590842 1.564245 0.000000 16 C 4.485247 4.131994 3.638381 2.570773 1.400719 17 C 5.019861 5.151942 4.779658 3.834942 2.393583 18 C 5.399593 5.884351 5.161644 4.372897 2.808673 19 C 5.219392 5.715065 4.499753 3.891414 2.458720 20 C 4.642341 4.762364 3.213817 2.602663 1.397457 21 C 5.723308 4.681664 2.492386 1.488629 2.453338 22 C 6.859810 5.530337 3.544509 2.576373 3.642742 23 C 8.824422 7.156047 5.593889 4.738638 5.871745 24 C 9.040578 7.598065 5.645910 4.805845 5.798866 25 C 10.408061 9.020982 6.969078 6.183036 7.086948 26 C 11.486209 9.955223 8.064599 7.305709 8.291645 27 C 12.759562 11.281442 9.307137 8.573296 9.498350 28 C 13.056471 11.751438 9.591662 8.872799 9.664286 29 C 12.125234 10.978542 8.696839 7.980166 8.658418 30 C 10.781809 9.613633 7.356508 6.604608 7.320823 31 C 14.431934 13.157964 10.965652 10.269823 11.023057 32 H 1.079497 3.142632 4.476955 5.322306 5.025076 33 H 3.157958 1.078053 2.862268 3.445647 4.284594 34 H 4.636886 3.927930 3.887832 2.810287 2.186344 35 H 6.173266 6.831691 6.230609 5.457482 3.893479 36 H 6.010259 5.291410 2.897254 2.200206 2.694544 37 H 9.643403 7.866707 6.504496 5.684904 6.833913 38 H 11.433998 9.766472 8.089392 7.340332 8.420086 39 H 13.604552 12.042175 10.170528 9.450256 10.423098 40 H 12.537157 11.537897 9.166205 8.482190 9.036322 41 H 10.114890 9.111385 6.756812 6.014579 6.598375 42 H 3.766961 3.335293 1.085657 2.193144 2.868570 43 H 4.117288 2.752549 1.090235 2.161524 3.512559 16 17 18 19 20 16 C 0.000000 17 C 1.385007 0.000000 18 C 2.438207 1.391009 0.000000 19 C 2.830098 2.406277 1.395381 0.000000 20 C 2.385194 2.694270 2.352886 1.368540 0.000000 21 C 3.566881 4.690757 5.009471 4.318129 3.037080 22 C 4.517174 5.679432 6.118303 5.535918 4.328465 23 C 6.462627 7.649840 8.267346 7.846387 6.698285 24 C 6.583196 7.660613 8.048057 7.453339 6.350351 25 C 7.900824 8.891079 9.163277 8.504948 7.480354 26 C 9.021233 10.053453 10.420161 9.828811 8.788411 27 C 10.256851 11.227784 11.507414 10.870241 9.886499 28 C 10.504624 11.371672 11.484026 10.753569 9.857236 29 C 9.565845 10.363803 10.361381 9.562213 8.715345 30 C 8.232737 9.084887 9.146629 8.368027 7.454549 31 C 11.869390 12.690336 12.744173 11.992296 11.147700 32 H 5.136704 5.423507 5.660431 5.545386 5.200088 33 H 4.472409 5.631421 6.508501 6.389788 5.351165 34 H 1.081395 2.125512 3.397660 3.909750 3.392460 35 H 3.398921 2.132820 1.087722 2.180080 3.361608 36 H 3.965284 4.868787 4.880222 3.947961 2.738267 37 H 7.321331 8.515520 9.210538 8.860176 7.725235 38 H 9.058457 10.161659 10.663216 10.159777 9.071856 39 H 11.133191 12.131588 12.472011 11.876005 10.876868 40 H 9.985469 10.684243 10.544091 9.681027 8.929952 41 H 7.576172 8.354262 8.301080 7.451518 6.586337 42 H 4.112580 5.067588 5.156866 4.244236 2.994399 43 H 4.491047 5.726382 6.194315 5.542239 4.221239 21 22 23 24 25 21 C 0.000000 22 C 1.374529 0.000000 23 C 3.786091 2.427032 0.000000 24 C 3.526034 2.230973 1.417845 0.000000 25 C 4.814722 3.620533 2.565194 1.473834 0.000000 26 C 6.023269 4.736193 3.020866 2.508695 1.402998 27 C 7.230390 6.000303 4.406915 3.780309 2.424175 28 C 7.439775 6.356429 5.225927 4.271407 2.797704 29 C 6.505658 5.581174 4.983798 3.763865 2.423718 30 C 5.136750 4.196977 3.812232 2.485975 1.404022 31 C 8.822514 7.771728 6.629426 5.701239 4.227553 32 H 6.653474 7.842936 9.865563 10.038452 11.388449 33 H 4.697755 5.299021 6.607845 7.222676 8.661384 34 H 3.897407 4.622998 6.270449 6.621309 7.999245 35 H 6.051780 7.123825 9.224720 8.976381 10.035328 36 H 1.083508 2.079445 4.451044 3.858799 4.929878 37 H 4.831989 3.488971 1.079668 2.246125 2.943670 38 H 6.195519 4.842404 2.711044 2.746798 2.168194 39 H 8.156598 6.880998 5.053455 4.652459 3.404861 40 H 6.994454 6.226643 5.928605 4.630140 3.405266 41 H 4.527902 3.825938 4.096587 2.683064 2.152890 42 H 2.700662 3.871745 6.066818 5.873866 7.072269 43 H 2.747268 3.433862 5.146706 5.320635 6.635100 26 27 28 29 30 26 C 0.000000 27 C 1.387301 0.000000 28 C 2.412413 1.401961 0.000000 29 C 2.793854 2.430827 1.403692 0.000000 30 C 2.420460 2.793982 2.412515 1.385613 0.000000 31 C 3.719212 2.451747 1.429848 2.453594 3.719194 32 H 12.498399 13.756845 14.007012 13.032403 11.701286 33 H 9.479328 10.831026 11.415997 10.754340 9.393510 34 H 9.003693 10.291845 10.678002 9.852865 8.502785 35 H 11.291954 12.337212 12.261287 11.118720 9.954350 36 H 6.250269 7.333014 7.338155 6.255935 4.950634 37 H 2.878722 4.210103 5.261843 5.305265 4.321577 38 H 1.082088 2.126960 3.384127 3.875777 3.410022 39 H 2.145809 1.082207 2.158319 3.411733 3.876182 40 H 3.876276 3.411169 2.159272 1.082430 2.145209 41 H 3.399589 3.875568 3.394175 2.140948 1.081601 42 H 8.253275 9.410655 9.546179 8.550720 7.263303 43 H 7.615792 8.871070 9.256382 8.474277 7.153016 31 32 33 34 35 31 C 0.000000 32 H 15.369847 0.000000 33 H 12.831146 4.170668 0.000000 34 H 12.067794 5.356671 4.054228 0.000000 35 H 13.481289 6.288385 7.482212 4.255053 0.000000 36 H 8.659938 6.849004 5.472527 4.530356 5.872280 37 H 6.591846 10.699445 7.212346 7.020615 10.152895 38 H 4.576788 12.474778 9.187494 8.913698 11.562858 39 H 2.675515 14.620726 11.524736 11.099640 13.305211 40 H 2.676609 13.395882 11.399052 10.371257 11.243653 41 H 4.591812 10.988423 9.003622 7.961008 9.091164 42 H 10.871553 4.612490 3.830434 4.590878 6.189524 43 H 10.631060 5.145935 2.740986 4.562030 7.272208 36 37 38 39 40 36 H 0.000000 37 H 5.528039 0.000000 38 H 6.594260 2.207777 0.000000 39 H 8.326062 4.645681 2.445946 0.000000 40 H 6.589570 6.328840 4.958164 4.305773 0.000000 41 H 4.163083 4.814742 4.306013 4.957772 2.469691 42 H 2.681029 7.039352 8.407358 10.327020 8.906828 43 H 3.295338 5.976362 7.557628 9.673867 9.024279 41 42 43 41 H 0.000000 42 H 6.559410 0.000000 43 H 6.680314 1.776011 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): 0.3068225 0.0580161 0.0547791 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 2788.5678214950 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.42D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-20410.chk" B after Tr= 0.001474 -0.000824 0.000485 Rot= 1.000000 0.000014 -0.000003 -0.000054 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 906 540. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2915 548. Error on total polarization charges = 0.02551 SCF Done: E(RB3LYP) = -1755.13407222 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 0.000003214 -0.000011308 0.000010999 2 9 -0.000005273 -0.000001217 0.000001011 3 9 0.000017660 0.000013196 0.000015659 4 8 -0.000001053 -0.000019441 -0.000004346 5 1 -0.000001856 0.000000887 0.000006709 6 7 -0.000017432 -0.000002290 0.000003391 7 7 -0.000033282 0.000000581 -0.000006892 8 7 0.000008490 0.000001570 0.000015891 9 7 0.000000589 -0.000016433 -0.000006928 10 7 -0.000002222 0.000000491 0.000011705 11 6 0.000034523 0.000000753 0.000004314 12 6 -0.000005081 -0.000005049 -0.000025390 13 6 -0.000008578 -0.000000939 -0.000002412 14 6 0.000038513 0.000002017 -0.000020546 15 6 -0.000008003 0.000003790 0.000009521 16 6 -0.000006811 0.000012723 -0.000008562 17 6 0.000004065 -0.000016185 -0.000002429 18 6 0.000001201 0.000037022 0.000008395 19 6 0.000015847 -0.000020166 0.000013437 20 6 -0.000036194 0.000007329 -0.000035129 21 6 -0.000013044 0.000003473 0.000023168 22 6 -0.000005750 0.000025495 -0.000008256 23 6 -0.000008855 0.000005990 -0.000003381 24 6 0.000009981 -0.000005234 -0.000011754 25 6 -0.000002174 -0.000010605 0.000009510 26 6 -0.000000055 -0.000006339 -0.000002169 27 6 0.000000489 -0.000010026 0.000006652 28 6 -0.000002487 0.000001420 0.000008724 29 6 0.000001747 0.000004517 -0.000004223 30 6 0.000001780 0.000004867 0.000005476 31 6 0.000011755 -0.000012132 -0.000017265 32 1 -0.000003380 0.000001568 0.000002589 33 1 -0.000002541 0.000005665 -0.000000340 34 1 0.000001797 0.000009543 0.000002534 35 1 0.000004107 -0.000002058 0.000004019 36 1 0.000002291 -0.000002486 -0.000005293 37 1 0.000001219 0.000002558 -0.000002194 38 1 -0.000001493 0.000003433 0.000002162 39 1 0.000000995 -0.000001218 -0.000004483 40 1 0.000004076 -0.000005347 -0.000000359 41 1 0.000001744 -0.000002653 0.000002875 42 1 0.000003788 -0.000001209 -0.000000561 43 1 -0.000004305 0.000003446 0.000004172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038513 RMS 0.000011373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026752 RMS 0.000005553 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=-4.62D-08 R= 3.32D-01 Trust test= 3.32D-01 RLast= 4.09D-03 DXMaxT set to 4.08D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00124 0.00380 0.00633 0.00880 0.01051 Eigenvalues --- 0.01121 0.01451 0.01512 0.01626 0.01722 Eigenvalues --- 0.01758 0.01778 0.01940 0.02034 0.02048 Eigenvalues --- 0.02052 0.02113 0.02118 0.02144 0.02153 Eigenvalues --- 0.02157 0.02162 0.02186 0.02190 0.02192 Eigenvalues --- 0.02278 0.02286 0.02334 0.02385 0.02441 Eigenvalues --- 0.02470 0.02502 0.03361 0.04079 0.04474 Eigenvalues --- 0.05055 0.05473 0.06250 0.06862 0.07414 Eigenvalues --- 0.07736 0.08670 0.09436 0.12052 0.13099 Eigenvalues --- 0.15773 0.15837 0.15960 0.16000 0.16001 Eigenvalues --- 0.16003 0.16012 0.16021 0.16067 0.16136 Eigenvalues --- 0.16373 0.17672 0.18806 0.21652 0.22047 Eigenvalues --- 0.22244 0.22999 0.23304 0.23598 0.23761 Eigenvalues --- 0.23878 0.23976 0.24550 0.24865 0.24967 Eigenvalues --- 0.25081 0.25180 0.25434 0.25780 0.26434 Eigenvalues --- 0.26733 0.27576 0.28365 0.32416 0.33050 Eigenvalues --- 0.34182 0.34623 0.35076 0.35162 0.35292 Eigenvalues --- 0.35393 0.35531 0.35544 0.35646 0.35699 Eigenvalues --- 0.35958 0.36091 0.36133 0.36635 0.37120 Eigenvalues --- 0.38641 0.40888 0.41392 0.41644 0.42159 Eigenvalues --- 0.42264 0.43694 0.44684 0.45080 0.45481 Eigenvalues --- 0.45740 0.46090 0.46420 0.47559 0.48175 Eigenvalues --- 0.48397 0.48791 0.50010 0.51052 0.52061 Eigenvalues --- 0.52859 0.53692 0.54227 0.54777 0.57793 Eigenvalues --- 0.59482 0.63899 1.31454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.65181887D-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: 1.07013 0.05568 -0.12580 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043756 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37601 0.00001 -0.00002 0.00004 0.00001 3.37602 R2 3.17208 -0.00001 0.00002 -0.00000 0.00002 3.17209 R3 2.58935 0.00000 0.00000 0.00001 0.00001 2.58936 R4 2.64569 0.00003 -0.00003 0.00003 0.00000 2.64569 R5 1.82469 -0.00000 -0.00000 -0.00000 -0.00000 1.82469 R6 2.68077 0.00002 -0.00003 0.00002 -0.00002 2.68076 R7 2.57681 -0.00000 -0.00001 -0.00000 -0.00001 2.57681 R8 2.49964 -0.00001 0.00000 -0.00002 -0.00002 2.49962 R9 2.57471 -0.00000 -0.00000 -0.00000 -0.00001 2.57470 R10 2.49543 0.00000 0.00000 0.00000 0.00001 2.49544 R11 2.55092 0.00001 -0.00000 0.00001 0.00001 2.55093 R12 2.74054 -0.00000 -0.00000 -0.00001 -0.00001 2.74052 R13 2.54886 -0.00001 0.00000 -0.00001 -0.00001 2.54885 R14 2.51551 0.00000 0.00000 -0.00001 -0.00001 2.51550 R15 2.18469 0.00001 -0.00000 0.00001 0.00000 2.18470 R16 2.03995 -0.00000 0.00000 -0.00001 -0.00001 2.03995 R17 2.03722 -0.00000 0.00000 -0.00000 -0.00000 2.03722 R18 2.95363 -0.00002 0.00000 -0.00006 -0.00006 2.95357 R19 2.05159 0.00000 -0.00000 -0.00000 -0.00000 2.05159 R20 2.06025 -0.00000 0.00000 -0.00000 0.00000 2.06025 R21 2.95599 0.00001 0.00003 0.00004 0.00007 2.95607 R22 2.81310 0.00002 -0.00001 0.00004 0.00003 2.81313 R23 2.64698 -0.00000 0.00001 0.00000 0.00001 2.64699 R24 2.64081 0.00000 -0.00001 -0.00001 -0.00001 2.64080 R25 2.61728 -0.00001 -0.00001 -0.00001 -0.00002 2.61726 R26 2.04354 -0.00001 0.00000 -0.00001 -0.00001 2.04353 R27 2.62863 0.00002 -0.00000 0.00003 0.00002 2.62865 R28 2.63689 -0.00001 -0.00000 -0.00002 -0.00002 2.63686 R29 2.05550 -0.00001 0.00000 -0.00001 -0.00001 2.05548 R30 2.58617 -0.00003 0.00002 -0.00003 -0.00001 2.58615 R31 2.59748 -0.00000 0.00001 -0.00001 0.00001 2.59749 R32 2.04753 -0.00000 -0.00000 -0.00001 -0.00001 2.04753 R33 2.67934 -0.00001 -0.00000 -0.00002 -0.00002 2.67931 R34 2.04028 -0.00000 -0.00000 -0.00001 -0.00001 2.04027 R35 2.78514 0.00001 0.00000 0.00002 0.00002 2.78516 R36 2.65128 0.00000 0.00000 -0.00000 0.00000 2.65128 R37 2.65322 0.00000 0.00000 0.00001 0.00001 2.65323 R38 2.62162 0.00000 -0.00000 -0.00000 -0.00001 2.62161 R39 2.04485 -0.00001 0.00000 -0.00001 -0.00001 2.04484 R40 2.64932 0.00000 0.00000 0.00001 0.00001 2.64933 R41 2.04508 -0.00000 0.00000 -0.00001 -0.00000 2.04507 R42 2.65259 0.00000 -0.00000 0.00001 0.00000 2.65259 R43 2.70202 -0.00001 0.00000 -0.00002 -0.00001 2.70201 R44 2.61843 -0.00001 0.00000 -0.00001 -0.00001 2.61842 R45 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R46 2.04393 -0.00000 -0.00000 -0.00000 -0.00000 2.04393 A1 1.55099 0.00000 0.00001 -0.00000 0.00000 1.55099 A2 1.92527 0.00000 0.00002 -0.00000 0.00002 1.92529 A3 1.79587 -0.00000 -0.00000 -0.00001 -0.00001 1.79586 A4 1.79285 -0.00000 -0.00000 -0.00001 -0.00002 1.79284 A5 1.90880 -0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.11793 -0.00000 0.00001 -0.00003 -0.00003 2.11791 A7 2.25642 0.00001 -0.00001 0.00003 0.00002 2.25644 A8 1.96707 0.00001 0.00000 0.00001 0.00001 1.96708 A9 2.00253 0.00000 0.00001 0.00001 0.00002 2.00255 A10 2.15456 0.00000 -0.00000 0.00001 0.00001 2.15456 A11 2.12607 -0.00000 -0.00000 -0.00002 -0.00002 2.12604 A12 1.92471 0.00000 0.00000 0.00000 0.00001 1.92471 A13 2.21314 0.00000 -0.00002 0.00001 -0.00000 2.21313 A14 2.14534 -0.00001 0.00001 -0.00002 -0.00000 2.14533 A15 1.96524 -0.00001 0.00000 -0.00001 -0.00001 1.96523 A16 1.87972 -0.00000 0.00001 -0.00001 0.00001 1.87973 A17 1.89908 0.00001 -0.00001 0.00003 0.00002 1.89910 A18 1.92851 0.00001 0.00000 0.00002 0.00002 1.92854 A19 1.88109 -0.00000 -0.00001 -0.00003 -0.00004 1.88105 A20 1.90968 -0.00000 0.00001 -0.00001 0.00000 1.90968 A21 1.82739 -0.00000 0.00001 -0.00001 -0.00001 1.82738 A22 1.96163 0.00001 -0.00000 0.00003 0.00002 1.96166 A23 1.94577 -0.00000 0.00001 0.00002 0.00003 1.94580 A24 1.95276 0.00000 0.00002 0.00002 0.00004 1.95280 A25 1.91106 0.00001 0.00003 0.00005 0.00008 1.91114 A26 1.86624 -0.00001 -0.00006 -0.00010 -0.00015 1.86609 A27 2.09675 0.00000 -0.00001 0.00000 -0.00001 2.09674 A28 2.14484 0.00000 -0.00000 0.00000 -0.00000 2.14484 A29 2.04115 -0.00001 0.00001 -0.00001 0.00001 2.04116 A30 2.06751 0.00001 -0.00002 0.00001 -0.00000 2.06751 A31 2.14625 -0.00001 0.00003 -0.00003 -0.00001 2.14624 A32 2.06853 0.00000 -0.00001 0.00002 0.00001 2.06854 A33 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A34 2.08404 0.00001 -0.00001 0.00001 -0.00000 2.08404 A35 2.14464 -0.00001 0.00001 -0.00001 0.00000 2.14464 A36 2.08466 -0.00000 0.00000 -0.00002 -0.00001 2.08465 A37 2.06332 -0.00000 0.00001 -0.00000 0.00001 2.06333 A38 2.13472 0.00001 -0.00001 0.00002 0.00001 2.13472 A39 2.03680 0.00001 -0.00001 0.00003 0.00002 2.03683 A40 2.02855 -0.00000 0.00001 -0.00000 0.00001 2.02857 A41 2.06421 -0.00000 -0.00001 0.00000 -0.00001 2.06421 A42 2.18986 0.00001 -0.00001 -0.00001 -0.00001 2.18985 A43 2.23802 -0.00000 0.00000 -0.00000 -0.00000 2.23802 A44 2.03730 -0.00001 0.00000 -0.00003 -0.00002 2.03728 A45 2.00785 0.00001 -0.00000 0.00003 0.00002 2.00787 A46 1.95941 -0.00001 0.00000 -0.00001 -0.00001 1.95939 A47 2.19530 0.00000 0.00000 -0.00000 0.00000 2.19530 A48 2.12738 0.00001 -0.00000 0.00001 0.00001 2.12739 A49 1.95912 0.00000 -0.00001 0.00000 -0.00001 1.95912 A50 2.09656 0.00000 0.00000 0.00001 0.00001 2.09656 A51 2.22749 -0.00000 0.00001 -0.00001 0.00000 2.22749 A52 1.98813 -0.00000 0.00000 0.00001 0.00001 1.98814 A53 2.11319 0.00001 -0.00000 0.00001 0.00001 2.11320 A54 2.18183 -0.00001 0.00000 -0.00002 -0.00002 2.18181 A55 2.11835 0.00000 0.00001 0.00002 0.00002 2.11837 A56 2.08530 -0.00000 0.00000 -0.00001 -0.00001 2.08529 A57 2.07954 -0.00000 -0.00001 -0.00000 -0.00001 2.07953 A58 2.10548 0.00000 0.00000 0.00000 0.00001 2.10548 A59 2.11105 0.00000 -0.00000 0.00001 0.00001 2.11106 A60 2.06664 -0.00000 -0.00000 -0.00001 -0.00001 2.06662 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A63 2.09609 0.00000 -0.00000 0.00000 0.00000 2.09609 A64 2.09591 0.00000 -0.00000 -0.00000 -0.00001 2.09590 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.09389 0.00000 -0.00000 0.00001 0.00001 2.09389 A67 2.08994 -0.00000 0.00000 -0.00000 0.00000 2.08994 A68 2.09480 0.00000 -0.00000 0.00001 0.00000 2.09480 A69 2.09845 -0.00000 -0.00000 -0.00001 -0.00001 2.09844 A70 2.10564 0.00000 0.00000 0.00001 0.00001 2.10565 A71 2.08499 -0.00000 -0.00000 -0.00001 -0.00001 2.08498 A72 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A73 3.14230 0.00000 -0.00000 0.00000 0.00000 3.14230 A74 3.14158 -0.00000 -0.00001 -0.00003 -0.00004 3.14154 D1 -0.00813 0.00000 0.00001 0.00008 0.00009 -0.00803 D2 3.08365 0.00000 -0.00001 -0.00000 -0.00001 3.08365 D3 0.00287 -0.00000 -0.00000 -0.00008 -0.00008 0.00279 D4 3.13849 0.00000 0.00003 0.00002 0.00005 3.13854 D5 -2.81125 -0.00000 0.00009 -0.00042 -0.00033 -2.81158 D6 -0.68786 -0.00000 0.00011 -0.00039 -0.00027 -0.68813 D7 1.40723 -0.00001 0.00005 -0.00048 -0.00043 1.40680 D8 0.00224 -0.00001 0.00000 -0.00026 -0.00025 0.00198 D9 3.13596 0.00000 0.00000 0.00006 0.00006 3.13602 D10 -0.00230 0.00000 -0.00000 0.00008 0.00007 -0.00222 D11 -3.14076 0.00001 -0.00000 0.00010 0.00009 -3.14066 D12 -0.00030 -0.00001 -0.00000 -0.00025 -0.00026 -0.00055 D13 -3.13399 -0.00001 0.00000 -0.00023 -0.00023 -3.13422 D14 -0.00122 0.00002 -0.00000 0.00032 0.00032 -0.00090 D15 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D16 0.00173 0.00001 0.00000 0.00011 0.00012 0.00185 D17 3.14033 0.00000 0.00000 0.00009 0.00010 3.14043 D18 3.13461 0.00000 0.00000 0.00008 0.00009 3.13470 D19 -0.00997 0.00000 0.00000 0.00006 0.00007 -0.00991 D20 1.75675 0.00000 -0.00010 0.00015 0.00005 1.75681 D21 -0.37377 -0.00000 -0.00011 0.00013 0.00003 -0.37374 D22 -2.44219 -0.00000 -0.00012 0.00013 0.00001 -2.44218 D23 -1.37522 0.00001 -0.00010 0.00018 0.00009 -1.37513 D24 2.77745 0.00000 -0.00011 0.00017 0.00006 2.77751 D25 0.70902 0.00000 -0.00011 0.00016 0.00004 0.70907 D26 0.01141 -0.00000 -0.00001 -0.00006 -0.00007 0.01134 D27 -3.08259 0.00000 0.00000 0.00002 0.00002 -3.08256 D28 -0.00937 -0.00000 0.00001 -0.00000 0.00001 -0.00936 D29 3.14152 0.00000 -0.00000 0.00005 0.00005 3.14157 D30 1.14359 0.00000 -0.00003 -0.00012 -0.00015 1.14344 D31 -0.98562 -0.00000 -0.00004 -0.00016 -0.00019 -0.98582 D32 -3.05147 0.00000 0.00001 -0.00008 -0.00008 -3.05154 D33 -3.03690 0.00000 -0.00001 -0.00012 -0.00013 -3.03703 D34 1.11708 -0.00000 -0.00002 -0.00016 -0.00017 1.11690 D35 -0.94876 0.00000 0.00002 -0.00008 -0.00006 -0.94882 D36 -0.95107 0.00000 -0.00001 -0.00013 -0.00014 -0.95121 D37 -3.08028 -0.00001 -0.00001 -0.00017 -0.00018 -3.08047 D38 1.13706 -0.00000 0.00003 -0.00010 -0.00007 1.13699 D39 -0.02457 -0.00000 0.00006 0.00007 0.00013 -0.02443 D40 -3.13336 -0.00000 0.00004 0.00016 0.00020 -3.13316 D41 2.02571 -0.00000 0.00008 0.00008 0.00016 2.02587 D42 -1.08309 0.00000 0.00006 0.00017 0.00023 -1.08285 D43 -2.16516 0.00000 0.00009 0.00010 0.00019 -2.16498 D44 1.00923 0.00000 0.00007 0.00019 0.00026 1.00948 D45 0.10921 -0.00000 -0.00017 0.00003 -0.00013 0.10907 D46 -3.03865 -0.00000 -0.00012 0.00009 -0.00003 -3.03867 D47 -1.90461 0.00000 -0.00020 0.00001 -0.00019 -1.90480 D48 1.23072 0.00000 -0.00015 0.00007 -0.00008 1.23064 D49 2.25967 0.00000 -0.00020 0.00001 -0.00018 2.25948 D50 -0.88818 0.00000 -0.00015 0.00007 -0.00008 -0.88826 D51 -3.12519 0.00000 0.00000 0.00009 0.00009 -3.12510 D52 -0.02995 0.00000 -0.00003 0.00007 0.00004 -0.02991 D53 -0.01449 -0.00000 0.00002 0.00000 0.00002 -0.01447 D54 3.08075 0.00000 -0.00001 -0.00002 -0.00003 3.08072 D55 0.05103 -0.00000 0.00000 -0.00005 -0.00005 0.05099 D56 -3.12730 -0.00000 0.00000 -0.00016 -0.00015 -3.12745 D57 -3.05874 0.00000 -0.00001 0.00003 0.00002 -3.05872 D58 0.04612 -0.00000 -0.00002 -0.00007 -0.00009 0.04603 D59 3.13670 0.00000 0.00001 0.00005 0.00006 3.13676 D60 -0.03603 0.00000 -0.00001 0.00004 0.00003 -0.03601 D61 0.03936 0.00000 0.00003 0.00007 0.00011 0.03947 D62 -3.13338 0.00000 0.00002 0.00006 0.00007 -3.13330 D63 -3.11490 -0.00000 -0.00002 -0.00003 -0.00005 -3.11495 D64 0.05950 -0.00000 -0.00000 -0.00005 -0.00006 0.05945 D65 0.05835 0.00000 -0.00000 -0.00001 -0.00002 0.05833 D66 -3.05043 -0.00000 0.00002 -0.00004 -0.00002 -3.05046 D67 -0.02726 -0.00000 0.00000 -0.00005 -0.00004 -0.02731 D68 3.08012 -0.00000 -0.00001 -0.00002 -0.00004 3.08009 D69 3.07940 0.00000 0.00000 -0.00001 -0.00001 3.07939 D70 -0.02477 0.00000 0.00001 0.00009 0.00010 -0.02467 D71 0.05646 0.00000 0.00011 0.00019 0.00030 0.05675 D72 -3.13943 0.00000 0.00009 0.00009 0.00019 -3.13925 D73 -3.07897 0.00000 0.00007 0.00013 0.00019 -3.07877 D74 0.00833 -0.00000 0.00005 0.00003 0.00008 0.00841 D75 0.00297 0.00000 -0.00000 0.00007 0.00006 0.00303 D76 3.13484 0.00000 0.00001 0.00001 0.00002 3.13486 D77 -3.13210 -0.00000 -0.00004 -0.00004 -0.00008 -3.13218 D78 -0.00023 -0.00000 -0.00002 -0.00010 -0.00012 -0.00035 D79 -3.03824 -0.00000 -0.00038 -0.00011 -0.00049 -3.03873 D80 0.10176 -0.00000 -0.00036 -0.00010 -0.00046 0.10129 D81 0.11372 -0.00000 -0.00039 -0.00005 -0.00044 0.11328 D82 -3.02946 -0.00000 -0.00038 -0.00004 -0.00042 -3.02988 D83 3.14128 0.00000 0.00002 0.00002 0.00004 3.14132 D84 0.00694 0.00000 0.00000 0.00002 0.00002 0.00696 D85 0.00128 0.00000 0.00001 0.00001 0.00002 0.00129 D86 -3.13307 0.00000 -0.00001 0.00001 -0.00000 -3.13307 D87 3.14063 -0.00000 -0.00002 -0.00002 -0.00003 3.14059 D88 0.00175 -0.00000 -0.00002 -0.00002 -0.00004 0.00171 D89 -0.00253 -0.00000 -0.00001 -0.00001 -0.00001 -0.00254 D90 -3.14140 -0.00000 -0.00001 -0.00001 -0.00002 -3.14141 D91 0.00052 -0.00000 -0.00000 -0.00001 -0.00001 0.00051 D92 -3.13932 -0.00000 -0.00001 -0.00001 -0.00002 -3.13934 D93 3.13504 -0.00000 0.00001 -0.00000 0.00001 3.13505 D94 -0.00480 -0.00000 0.00001 -0.00001 0.00000 -0.00480 D95 -0.00110 0.00000 -0.00001 -0.00000 -0.00001 -0.00111 D96 3.14061 0.00000 -0.00001 -0.00000 -0.00001 3.14060 D97 3.13874 0.00000 -0.00000 0.00000 0.00000 3.13874 D98 -0.00273 0.00000 -0.00001 0.00000 -0.00000 -0.00274 D99 -0.00013 0.00000 0.00001 0.00000 0.00002 -0.00011 D100 3.14121 0.00000 0.00001 0.00001 0.00002 3.14123 D101 3.14134 -0.00000 0.00002 0.00001 0.00002 3.14136 D102 -0.00051 0.00000 0.00002 0.00001 0.00003 -0.00048 D103 0.00196 0.00000 -0.00000 -0.00000 -0.00001 0.00195 D104 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13938 -0.00000 -0.00001 -0.00000 -0.00001 -3.13939 D106 -0.00052 -0.00000 -0.00000 -0.00000 -0.00001 -0.00052 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002112 0.001800 NO RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-2.289558D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109140 5.351435 7.709515 2 9 0 -0.404744 7.460447 1.403775 3 9 0 2.909405 10.178330 4.788762 4 8 0 2.652574 5.926880 5.019643 5 1 0 1.719939 5.726186 4.870425 6 7 0 5.327787 6.027899 1.711454 7 7 0 4.962908 8.100945 2.535798 8 7 0 4.769466 7.161759 3.503705 9 7 0 1.849448 7.738661 8.744201 10 7 0 0.000244 9.113108 16.004142 11 6 0 5.293875 7.372202 1.485469 12 6 0 4.991628 5.934471 2.987353 13 6 0 4.375030 7.534516 4.848554 14 6 0 2.846918 7.329512 5.104868 15 6 0 1.972040 8.116126 4.073940 16 6 0 1.142026 7.423763 3.183016 17 6 0 0.397382 8.153925 2.271652 18 6 0 0.406434 9.544312 2.230629 19 6 0 1.246792 10.250445 3.092155 20 6 0 1.999214 9.508824 3.962065 21 6 0 2.495712 7.847570 6.455547 22 6 0 2.148021 7.132591 7.576820 23 6 0 1.706543 5.514363 9.330955 24 6 0 1.609034 6.872544 9.726031 25 6 0 1.264148 7.336050 11.081921 26 6 0 1.129286 6.435640 12.149386 27 6 0 0.804456 6.888790 13.419715 28 6 0 0.608205 8.259339 13.640139 29 6 0 0.741407 9.168835 12.579277 30 6 0 1.067543 8.706669 11.314386 31 6 0 0.272082 8.730994 14.947430 32 1 0 5.523866 7.821081 0.531048 33 1 0 4.900520 5.029864 3.566646 34 1 0 1.088065 6.344324 3.146904 35 1 0 -0.271967 10.042980 1.541988 36 1 0 2.518243 8.922955 6.586018 37 1 0 1.549054 4.637542 9.940918 38 1 0 1.281997 5.374178 12.004862 39 1 0 0.704404 6.187719 14.238042 40 1 0 0.589326 10.226754 12.750539 41 1 0 1.170084 9.405269 10.495056 42 1 0 4.649175 8.574497 4.996652 43 1 0 4.918292 6.911704 5.559598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.108438 0.000000 3 F 5.698257 5.461557 0.000000 4 O 2.803902 4.977300 4.265454 0.000000 5 H 2.890043 4.420361 4.609022 0.965584 0.000000 6 N 6.840616 5.916821 5.704776 4.255712 4.804862 7 N 6.516988 5.522988 3.688936 4.029105 4.648313 8 N 5.295606 5.592081 3.769735 2.881705 3.637088 9 N 2.614739 7.683790 4.766654 4.218992 4.367261 10 N 9.348715 14.699184 11.635405 11.740789 11.763854 11 C 7.277691 5.699888 4.946898 4.642824 5.190406 12 C 5.563045 5.827276 5.058761 3.098618 3.780647 13 C 4.252669 5.892217 3.023472 2.362334 3.212483 14 C 3.352803 4.928340 2.866982 1.418595 1.973753 15 C 4.569432 3.634391 2.375355 2.479975 2.531750 16 C 5.071395 2.357867 3.645503 2.809913 2.462336 17 C 6.352512 1.370229 4.091982 4.194887 3.794298 18 C 7.106167 2.384154 3.634678 5.090144 4.824097 19 C 6.787043 3.655446 2.376543 4.938082 4.884162 20 C 5.598156 4.064445 1.400040 3.791527 3.900188 21 C 2.820028 5.838057 2.895126 2.403222 2.759476 22 C 1.786515 6.688093 4.198749 2.871841 3.079904 23 C 1.678600 8.431189 6.620496 4.433120 4.465577 24 C 2.574921 8.582591 6.082418 4.912570 4.990326 25 C 4.003228 9.821771 7.098540 6.376888 6.432892 26 C 4.674192 10.902826 8.447208 7.308384 7.337266 27 C 6.055745 12.090152 9.473396 8.654596 8.676412 28 C 6.773553 12.304182 9.344780 9.161483 9.195690 29 C 6.337021 11.363279 8.149320 8.444579 8.499163 30 C 5.033649 10.096579 6.938444 7.061399 7.129765 31 C 8.196562 13.619948 10.594753 10.587293 10.614669 32 H 8.324055 6.003342 5.524505 5.655069 6.139107 33 H 5.005853 6.223468 5.653742 2.822959 3.507249 34 H 4.779732 2.552000 4.551107 2.475702 1.936978 35 H 8.106704 2.589635 4.547636 6.131012 5.803524 36 H 3.766346 6.126861 2.226905 3.383496 3.714819 37 H 2.408838 9.201572 7.687366 5.205680 5.188858 38 H 4.374322 10.935294 8.820455 7.139836 7.156529 39 H 6.730105 12.944823 10.491705 9.425618 9.433799 40 H 7.175688 11.721335 8.293070 9.083649 9.144923 41 H 5.007458 9.429411 6.015367 6.654105 6.743476 42 H 4.919301 6.300156 2.375352 3.316145 4.087693 43 H 3.866253 6.775447 3.911606 2.528815 3.479924 6 7 8 9 10 6 N 0.000000 7 N 2.260575 0.000000 8 N 2.193063 1.362474 0.000000 9 N 8.030261 6.954793 6.026784 0.000000 10 N 15.562203 14.389190 13.520879 7.616784 0.000000 11 C 1.363586 1.320529 2.095845 8.042858 15.551371 12 C 1.322744 2.213219 1.349893 6.802183 14.298756 13 C 3.608191 2.452607 1.450223 4.647183 12.086267 14 C 4.400474 3.416525 2.507600 3.795668 11.405215 15 C 4.604679 3.363243 3.010245 4.687094 12.133082 16 C 4.651293 3.934032 3.651001 5.614836 12.982250 17 C 5.398398 4.573468 4.649459 6.646415 13.771674 18 C 6.070784 4.789352 5.131602 6.911533 13.786246 19 C 6.032474 4.328903 4.703040 6.214329 13.021782 20 C 5.316153 3.577686 3.659659 5.101445 12.213275 21 C 5.817067 4.638500 3.788623 2.380642 9.950106 22 C 6.762676 5.854332 4.843872 1.348793 8.919369 23 C 8.451859 7.966710 6.786181 2.304821 7.771348 24 C 8.875585 8.028505 6.984935 1.331145 6.857332 25 C 10.297091 9.343559 8.351466 2.443278 5.383646 26 C 11.258068 10.482889 9.408824 3.716420 4.827288 27 C 12.581138 11.714166 10.682840 4.865667 3.503371 28 C 13.021033 11.928743 11.012178 5.077598 2.585933 29 C 12.206963 10.946823 10.130135 4.240397 3.504586 30 C 10.841670 9.623117 8.780531 2.855568 4.826813 31 C 14.424214 13.283426 12.395475 6.477103 1.156091 32 H 2.155761 2.100481 3.136960 8.998001 16.480181 33 H 2.149505 3.240074 2.136846 6.591941 13.977728 34 H 4.487303 4.298090 3.787905 5.818386 13.196897 35 H 6.892520 5.671250 6.129096 7.853799 14.494573 36 H 6.327422 4.801705 4.203626 2.550998 9.750770 37 H 9.161659 8.859197 7.627610 3.337560 7.693646 38 H 11.079261 10.518913 9.360959 4.067516 5.622875 39 H 13.353525 12.599118 11.519525 5.822270 3.488961 40 H 12.725754 11.313188 10.600553 4.881523 3.489004 41 H 10.288089 8.912719 8.177278 2.510898 5.639496 42 H 4.211674 2.525565 2.058929 4.751970 11.961082 43 H 3.969510 3.249561 2.076384 4.499262 11.752526 11 12 13 14 15 11 C 0.000000 12 C 2.100971 0.000000 13 C 3.490124 2.530693 0.000000 14 C 4.369150 3.321113 1.562962 0.000000 15 C 4.276470 3.880489 2.590879 1.564284 0.000000 16 C 4.485775 4.132276 3.638488 2.570808 1.400727 17 C 5.020441 5.152213 4.779725 3.834970 2.393578 18 C 5.400038 5.884521 5.161644 4.372934 2.808671 19 C 5.219637 5.715104 4.499675 3.891434 2.458700 20 C 4.642572 4.762416 3.213760 2.602691 1.397449 21 C 5.723405 4.681657 2.492442 1.488645 2.453244 22 C 6.859911 5.530353 3.544651 2.576390 3.642593 23 C 8.824520 7.156085 5.594082 4.738674 5.871615 24 C 9.040718 7.598138 5.646125 4.805864 5.798655 25 C 10.408261 9.021117 6.969350 6.183071 7.086708 26 C 11.486517 9.955486 8.065019 7.305785 8.291387 27 C 12.759890 11.281725 9.307565 8.573364 9.498059 28 C 13.056742 11.751649 9.591992 8.872839 9.663991 29 C 12.125405 10.978639 8.697028 7.980168 8.658142 30 C 10.781943 9.613689 7.356657 6.604609 7.320582 31 C 14.432225 13.158195 10.965995 10.269857 11.022736 32 H 1.079495 3.142612 4.476919 5.322361 5.025396 33 H 3.157938 1.078051 2.862291 3.445546 4.284664 34 H 4.637428 3.928262 3.887970 2.810299 2.186341 35 H 6.173723 6.831863 6.230598 5.457514 3.893471 36 H 6.010372 5.291414 2.897275 2.200203 2.694411 37 H 9.643478 7.866728 6.504673 5.684940 6.833805 38 H 11.434374 9.766819 8.089911 7.340452 8.419855 39 H 13.604938 12.042525 10.171029 9.450339 10.422793 40 H 12.537267 11.537927 9.166301 8.482159 9.036041 41 H 10.114923 9.111325 6.756802 6.014537 6.598163 42 H 3.766903 3.335310 1.085655 2.193132 2.868545 43 H 4.117238 2.752600 1.090235 2.161466 3.512579 16 17 18 19 20 16 C 0.000000 17 C 1.384997 0.000000 18 C 2.438210 1.391022 0.000000 19 C 2.830082 2.406266 1.395368 0.000000 20 C 2.385199 2.694274 2.352888 1.368534 0.000000 21 C 3.566727 4.690610 5.009386 4.318104 3.037060 22 C 4.516893 5.679143 6.118111 5.535833 4.328404 23 C 6.462324 7.649506 8.267127 7.846302 6.698235 24 C 6.582780 7.660144 8.047711 7.453170 6.350238 25 C 7.900336 8.890503 9.162830 8.504726 7.480215 26 C 9.020662 10.052751 10.419601 9.828529 8.788257 27 C 10.256226 11.227002 11.506775 10.869907 9.886313 28 C 10.504027 11.370930 11.483413 10.753244 9.857040 29 C 9.565328 10.363181 10.360874 9.561945 8.715161 30 C 8.232289 9.084365 9.146221 8.367823 7.454401 31 C 11.868745 12.689525 12.743491 11.991928 11.147478 32 H 5.137248 5.424143 5.660937 5.545668 5.200339 33 H 4.472605 5.631609 6.508609 6.389783 5.351169 34 H 1.081389 2.125503 3.397661 3.909728 3.392454 35 H 3.398919 2.132831 1.087715 2.180066 3.361601 36 H 3.965095 4.868594 4.880086 3.947898 2.738205 37 H 7.321061 8.515218 9.210349 8.860113 7.725201 38 H 9.057890 10.160950 10.662657 10.159506 9.071730 39 H 11.132516 12.130734 12.471305 11.875635 10.876671 40 H 9.984976 10.683658 10.543609 9.680765 8.929753 41 H 7.575822 8.353879 8.300797 7.451385 6.586209 42 H 4.112610 5.067568 5.156770 4.244069 2.994266 43 H 4.491161 5.726458 6.194314 5.542145 4.221156 21 22 23 24 25 21 C 0.000000 22 C 1.374531 0.000000 23 C 3.786107 2.427046 0.000000 24 C 3.526037 2.230973 1.417832 0.000000 25 C 4.814742 3.620547 2.565178 1.473846 0.000000 26 C 6.023327 4.736235 3.020849 2.508723 1.402999 27 C 7.230438 6.000335 4.406900 3.780332 2.424178 28 C 7.439798 6.356448 5.225927 4.271428 2.797714 29 C 6.505644 5.581167 4.983799 3.763874 2.423724 30 C 5.136734 4.196970 3.812236 2.485981 1.404027 31 C 8.822531 7.771739 6.629418 5.701253 4.227555 32 H 6.653579 7.843039 9.865661 10.038593 11.388651 33 H 4.697692 5.298982 6.607835 7.222698 8.661469 34 H 3.897222 4.622665 6.270075 6.620826 7.998689 35 H 6.051689 7.123616 9.224472 8.975990 10.034812 36 H 1.083505 2.079460 4.451070 3.858824 4.929925 37 H 4.832003 3.488982 1.079664 2.246110 2.943638 38 H 6.195617 4.842475 2.711028 2.746839 2.168197 39 H 8.156660 6.881038 5.053434 4.652481 3.404860 40 H 6.994409 6.226616 5.928606 4.630139 3.405267 41 H 4.527841 3.825901 4.096592 2.683053 2.152888 42 H 2.700778 3.871967 6.067098 5.874192 7.072670 43 H 2.747264 3.434003 5.146943 5.320892 6.635427 26 27 28 29 30 26 C 0.000000 27 C 1.387298 0.000000 28 C 2.412415 1.401965 0.000000 29 C 2.793853 2.430827 1.403693 0.000000 30 C 2.420457 2.793978 2.412513 1.385609 0.000000 31 C 3.719207 2.451745 1.429842 2.453593 3.719188 32 H 12.498702 13.757171 14.007286 13.032582 11.701430 33 H 9.479548 10.831265 11.416161 10.754386 9.393513 34 H 9.003040 10.291139 10.677337 9.852295 8.502286 35 H 11.291293 12.336451 12.260560 11.118130 9.953883 36 H 6.250359 7.333096 7.338205 6.255938 4.950633 37 H 2.878662 4.210056 5.261829 5.305267 4.321582 38 H 1.082085 2.126946 3.384121 3.875772 3.410021 39 H 2.145803 1.082205 2.158321 3.411733 3.876176 40 H 3.876273 3.411171 2.159275 1.082429 2.145201 41 H 3.399584 3.875562 3.394173 2.140945 1.081600 42 H 8.253843 9.411241 9.546655 8.551029 7.263561 43 H 7.616332 8.871618 9.256787 8.474486 7.153164 31 32 33 34 35 31 C 0.000000 32 H 15.370142 0.000000 33 H 12.831331 4.170649 0.000000 34 H 12.067081 5.357223 4.054479 0.000000 35 H 13.480474 6.288920 7.482325 4.255055 0.000000 36 H 8.659982 6.849129 5.472477 4.530149 5.872135 37 H 6.591826 10.699519 7.212322 7.020274 10.152680 38 H 4.576772 12.475143 9.187804 8.913037 11.562191 39 H 2.675515 14.621107 11.525046 11.098876 13.304365 40 H 2.676616 13.396004 11.399033 10.370720 11.243097 41 H 4.591807 10.988472 9.003509 7.960618 9.090853 42 H 10.872048 4.612412 3.830471 4.590941 6.189409 43 H 10.631485 5.145873 2.741075 4.562198 7.272198 36 37 38 39 40 36 H 0.000000 37 H 5.528060 0.000000 38 H 6.594390 2.207673 0.000000 39 H 8.326162 4.645617 2.445926 0.000000 40 H 6.589532 6.328851 4.958157 4.305776 0.000000 41 H 4.163020 4.814760 4.306011 4.957764 2.469681 42 H 2.681116 7.039612 8.408028 10.327691 8.907025 43 H 3.295285 5.976583 7.558310 9.674523 9.024364 41 42 43 41 H 0.000000 42 H 6.559474 0.000000 43 H 6.680245 1.776010 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): 0.3067974 0.0580179 0.0547798 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 2788.5645020081 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.42D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-20410.chk" B after Tr= 0.000477 -0.000229 0.000120 Rot= 1.000000 0.000003 -0.000001 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1788. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2889 2746. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2869 1384. Error on total polarization charges = 0.02551 SCF Done: E(RB3LYP) = -1755.13407224 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 -0.000005808 -0.000009661 0.000010104 2 9 -0.000000514 0.000001816 0.000002047 3 9 0.000014427 0.000011068 0.000017387 4 8 -0.000003277 -0.000018209 -0.000004097 5 1 -0.000003108 0.000001687 0.000003004 6 7 0.000006106 0.000002620 0.000005045 7 7 0.000011559 -0.000005700 -0.000001405 8 7 -0.000009011 -0.000003061 0.000010039 9 7 0.000001185 -0.000011728 -0.000012187 10 7 -0.000000272 -0.000000496 0.000009437 11 6 -0.000010488 0.000008630 -0.000014904 12 6 -0.000003663 -0.000003144 -0.000011838 13 6 -0.000012418 -0.000004574 0.000003643 14 6 0.000019383 0.000016746 -0.000011647 15 6 0.000000102 -0.000012441 0.000008263 16 6 -0.000001036 0.000015213 -0.000003170 17 6 -0.000003793 -0.000011548 -0.000007430 18 6 0.000002014 0.000026311 0.000008288 19 6 0.000012680 -0.000013014 0.000015440 20 6 -0.000027039 0.000010439 -0.000036462 21 6 -0.000007182 -0.000003672 0.000010870 22 6 0.000001681 0.000023154 0.000000337 23 6 0.000002442 0.000004741 -0.000008390 24 6 0.000000211 -0.000006749 0.000000876 25 6 -0.000001373 -0.000004853 0.000006708 26 6 0.000001522 -0.000006562 -0.000005611 27 6 -0.000000290 -0.000004938 0.000007623 28 6 -0.000000127 -0.000002495 0.000004639 29 6 0.000001636 0.000004405 -0.000001459 30 6 0.000002667 0.000000101 0.000002014 31 6 0.000007880 -0.000009393 -0.000011831 32 1 -0.000001333 0.000001126 0.000000222 33 1 -0.000003286 0.000005161 0.000000834 34 1 -0.000000246 0.000005102 0.000004789 35 1 0.000000498 -0.000000631 0.000002122 36 1 0.000000380 0.000000039 -0.000003592 37 1 -0.000000163 0.000000119 -0.000001987 38 1 -0.000001389 0.000001496 0.000001079 39 1 0.000000967 -0.000001916 -0.000003280 40 1 0.000003631 -0.000004623 0.000000446 41 1 0.000001514 -0.000001764 0.000002482 42 1 0.000003175 -0.000001685 -0.000000369 43 1 0.000000154 0.000002881 0.000001920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036462 RMS 0.000008551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023098 RMS 0.000004012 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= -1.96D-08 DEPred=-2.29D-08 R= 8.58D-01 Trust test= 8.58D-01 RLast= 1.56D-03 DXMaxT set to 4.08D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00145 0.00392 0.00544 0.00854 0.01038 Eigenvalues --- 0.01123 0.01448 0.01514 0.01626 0.01725 Eigenvalues --- 0.01758 0.01778 0.01944 0.02045 0.02051 Eigenvalues --- 0.02055 0.02113 0.02117 0.02149 0.02156 Eigenvalues --- 0.02157 0.02172 0.02187 0.02190 0.02192 Eigenvalues --- 0.02286 0.02294 0.02334 0.02409 0.02439 Eigenvalues --- 0.02470 0.02530 0.03598 0.04099 0.04880 Eigenvalues --- 0.05463 0.06100 0.06336 0.06850 0.07433 Eigenvalues --- 0.07667 0.08672 0.09494 0.12113 0.13024 Eigenvalues --- 0.15663 0.15850 0.15985 0.16000 0.16002 Eigenvalues --- 0.16008 0.16011 0.16020 0.16066 0.16197 Eigenvalues --- 0.16332 0.17557 0.18775 0.21080 0.22049 Eigenvalues --- 0.22305 0.23003 0.23333 0.23664 0.23852 Eigenvalues --- 0.23947 0.23993 0.24481 0.24923 0.24992 Eigenvalues --- 0.25080 0.25154 0.25430 0.25781 0.26275 Eigenvalues --- 0.26696 0.27315 0.28196 0.32396 0.32875 Eigenvalues --- 0.34585 0.34826 0.35016 0.35168 0.35300 Eigenvalues --- 0.35404 0.35532 0.35544 0.35669 0.35701 Eigenvalues --- 0.35936 0.36091 0.36172 0.36406 0.37099 Eigenvalues --- 0.38575 0.40977 0.41401 0.41764 0.42031 Eigenvalues --- 0.42224 0.43667 0.44821 0.44876 0.45381 Eigenvalues --- 0.45581 0.46095 0.46443 0.47027 0.48184 Eigenvalues --- 0.48272 0.48759 0.49149 0.51204 0.51674 Eigenvalues --- 0.52843 0.53541 0.54248 0.54754 0.55588 Eigenvalues --- 0.60188 0.65852 1.31172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.70698659D-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: 1.33763 -0.35747 0.01984 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022462 RMS(Int)= 0.00000002 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 3.37602 0.00001 0.00001 0.00003 0.00004 3.37606 R2 3.17209 -0.00001 0.00000 -0.00001 -0.00001 3.17209 R3 2.58936 -0.00000 0.00000 -0.00000 0.00000 2.58936 R4 2.64569 0.00002 0.00000 0.00004 0.00004 2.64574 R5 1.82469 0.00000 -0.00000 0.00000 0.00000 1.82469 R6 2.68076 0.00002 -0.00000 0.00003 0.00002 2.68078 R7 2.57681 0.00000 -0.00000 0.00000 -0.00000 2.57680 R8 2.49962 0.00000 -0.00001 -0.00000 -0.00001 2.49961 R9 2.57470 0.00001 -0.00000 0.00000 0.00000 2.57470 R10 2.49544 -0.00000 0.00000 0.00000 0.00000 2.49544 R11 2.55093 -0.00000 0.00000 0.00000 0.00001 2.55094 R12 2.74052 0.00000 -0.00000 0.00001 0.00000 2.74053 R13 2.54885 -0.00001 -0.00000 -0.00001 -0.00001 2.54884 R14 2.51550 0.00001 -0.00000 0.00000 0.00000 2.51550 R15 2.18470 0.00001 0.00000 0.00000 0.00000 2.18470 R16 2.03995 -0.00000 -0.00000 -0.00000 -0.00000 2.03995 R17 2.03722 -0.00000 -0.00000 -0.00000 -0.00001 2.03722 R18 2.95357 -0.00001 -0.00002 -0.00003 -0.00005 2.95352 R19 2.05159 -0.00000 -0.00000 -0.00000 -0.00000 2.05159 R20 2.06025 0.00000 -0.00000 0.00000 0.00000 2.06025 R21 2.95607 0.00000 0.00002 0.00000 0.00003 2.95609 R22 2.81313 0.00001 0.00001 0.00002 0.00003 2.81316 R23 2.64699 -0.00001 0.00000 -0.00001 -0.00000 2.64699 R24 2.64080 0.00001 -0.00000 0.00001 0.00001 2.64080 R25 2.61726 -0.00000 -0.00001 -0.00000 -0.00001 2.61725 R26 2.04353 -0.00000 -0.00000 -0.00000 -0.00001 2.04352 R27 2.62865 0.00001 0.00001 0.00002 0.00003 2.62868 R28 2.63686 -0.00000 -0.00001 -0.00001 -0.00002 2.63685 R29 2.05548 -0.00000 -0.00000 -0.00000 -0.00001 2.05548 R30 2.58615 -0.00002 -0.00001 -0.00003 -0.00004 2.58611 R31 2.59749 -0.00000 0.00000 -0.00000 -0.00000 2.59749 R32 2.04753 -0.00000 -0.00000 -0.00000 -0.00000 2.04752 R33 2.67931 -0.00001 -0.00001 -0.00001 -0.00002 2.67930 R34 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R35 2.78516 0.00001 0.00001 0.00001 0.00002 2.78518 R36 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R37 2.65323 0.00000 0.00000 0.00000 0.00001 2.65323 R38 2.62161 0.00000 -0.00000 0.00000 0.00000 2.62161 R39 2.04484 -0.00000 -0.00000 -0.00001 -0.00001 2.04484 R40 2.64933 0.00000 0.00000 0.00000 0.00000 2.64933 R41 2.04507 -0.00000 -0.00000 -0.00000 -0.00001 2.04507 R42 2.65259 0.00000 0.00000 0.00000 0.00001 2.65260 R43 2.70201 -0.00001 -0.00000 -0.00001 -0.00001 2.70200 R44 2.61842 -0.00000 -0.00000 -0.00000 -0.00001 2.61841 R45 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R46 2.04393 -0.00000 -0.00000 -0.00000 -0.00000 2.04393 A1 1.55099 0.00000 0.00000 0.00000 0.00001 1.55100 A2 1.92529 -0.00000 0.00000 -0.00001 -0.00000 1.92529 A3 1.79586 0.00000 -0.00000 0.00000 -0.00000 1.79586 A4 1.79284 0.00001 -0.00001 0.00002 0.00001 1.79285 A5 1.90881 -0.00001 0.00000 -0.00002 -0.00002 1.90879 A6 2.11791 -0.00000 -0.00001 -0.00001 -0.00002 2.11789 A7 2.25644 0.00001 0.00001 0.00003 0.00004 2.25648 A8 1.96708 0.00001 0.00000 0.00002 0.00002 1.96710 A9 2.00255 -0.00001 0.00001 -0.00001 -0.00000 2.00255 A10 2.15456 0.00000 0.00000 0.00001 0.00001 2.15457 A11 2.12604 0.00000 -0.00001 0.00000 -0.00000 2.12604 A12 1.92471 0.00000 0.00000 0.00001 0.00001 1.92473 A13 2.21313 0.00000 -0.00000 0.00002 0.00002 2.21315 A14 2.14533 -0.00001 -0.00000 -0.00003 -0.00003 2.14530 A15 1.96523 -0.00000 -0.00000 0.00001 0.00000 1.96523 A16 1.87973 -0.00000 0.00000 -0.00002 -0.00002 1.87971 A17 1.89910 0.00000 0.00001 0.00002 0.00003 1.89913 A18 1.92854 0.00000 0.00001 0.00001 0.00002 1.92855 A19 1.88105 -0.00000 -0.00001 0.00000 -0.00001 1.88105 A20 1.90968 -0.00000 -0.00000 -0.00002 -0.00002 1.90966 A21 1.82738 -0.00000 -0.00000 -0.00000 -0.00000 1.82738 A22 1.96166 0.00000 0.00001 -0.00001 0.00000 1.96166 A23 1.94580 -0.00000 0.00001 -0.00001 -0.00000 1.94580 A24 1.95280 0.00000 0.00001 0.00002 0.00003 1.95283 A25 1.91114 0.00000 0.00002 0.00003 0.00005 1.91119 A26 1.86609 -0.00000 -0.00005 -0.00003 -0.00008 1.86601 A27 2.09674 0.00000 -0.00000 -0.00000 -0.00001 2.09674 A28 2.14484 0.00001 -0.00000 0.00002 0.00002 2.14486 A29 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04114 A30 2.06751 0.00001 0.00000 0.00002 0.00002 2.06752 A31 2.14624 -0.00001 -0.00000 -0.00004 -0.00004 2.14620 A32 2.06854 0.00000 0.00000 0.00002 0.00002 2.06856 A33 2.05410 -0.00000 -0.00000 -0.00000 -0.00000 2.05409 A34 2.08404 0.00001 0.00000 0.00001 0.00001 2.08405 A35 2.14464 -0.00001 -0.00000 -0.00001 -0.00001 2.14462 A36 2.08465 -0.00000 -0.00000 -0.00001 -0.00001 2.08463 A37 2.06333 -0.00000 0.00000 -0.00001 -0.00001 2.06332 A38 2.13472 0.00001 0.00000 0.00002 0.00002 2.13475 A39 2.03683 0.00000 0.00001 0.00001 0.00002 2.03685 A40 2.02857 -0.00000 0.00000 -0.00000 0.00000 2.02857 A41 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06420 A42 2.18985 0.00000 -0.00000 0.00001 0.00000 2.18985 A43 2.23802 0.00000 -0.00000 0.00001 0.00001 2.23803 A44 2.03728 -0.00001 -0.00001 -0.00003 -0.00003 2.03725 A45 2.00787 0.00000 0.00001 0.00002 0.00002 2.00790 A46 1.95939 -0.00001 -0.00000 -0.00002 -0.00003 1.95937 A47 2.19530 0.00000 -0.00000 -0.00000 -0.00000 2.19530 A48 2.12739 0.00001 0.00000 0.00002 0.00003 2.12741 A49 1.95912 0.00000 -0.00000 0.00000 0.00000 1.95912 A50 2.09656 -0.00000 0.00000 0.00000 0.00001 2.09657 A51 2.22749 -0.00000 -0.00000 -0.00001 -0.00001 2.22748 A52 1.98814 -0.00000 0.00000 -0.00001 -0.00000 1.98814 A53 2.11320 0.00000 0.00000 0.00001 0.00002 2.11321 A54 2.18181 -0.00000 -0.00001 -0.00001 -0.00001 2.18179 A55 2.11837 0.00000 0.00001 0.00001 0.00001 2.11838 A56 2.08529 -0.00000 -0.00000 -0.00001 -0.00001 2.08528 A57 2.07953 0.00000 -0.00000 0.00000 -0.00000 2.07953 A58 2.10548 -0.00000 0.00000 -0.00000 0.00000 2.10548 A59 2.11106 0.00000 0.00000 0.00001 0.00001 2.11107 A60 2.06662 -0.00000 -0.00000 -0.00001 -0.00001 2.06661 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.09723 -0.00000 -0.00000 -0.00000 -0.00000 2.09723 A63 2.09609 0.00000 0.00000 0.00000 0.00000 2.09610 A64 2.09590 0.00000 -0.00000 0.00000 0.00000 2.09590 A65 2.09339 -0.00000 -0.00000 -0.00001 -0.00001 2.09338 A66 2.09389 0.00000 0.00000 0.00000 0.00000 2.09390 A67 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A68 2.09480 0.00000 0.00000 0.00001 0.00001 2.09481 A69 2.09844 -0.00000 -0.00000 -0.00000 -0.00000 2.09844 A70 2.10565 0.00000 0.00000 0.00000 0.00001 2.10566 A71 2.08498 0.00000 -0.00000 -0.00000 -0.00000 2.08498 A72 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A73 3.14230 0.00000 0.00000 -0.00000 0.00000 3.14230 A74 3.14154 -0.00000 -0.00001 -0.00002 -0.00003 3.14151 D1 -0.00803 -0.00000 0.00003 -0.00004 -0.00001 -0.00804 D2 3.08365 -0.00000 -0.00000 -0.00005 -0.00005 3.08360 D3 0.00279 0.00000 -0.00003 0.00004 0.00000 0.00279 D4 3.13854 0.00000 0.00001 0.00003 0.00004 3.13858 D5 -2.81158 -0.00000 -0.00011 -0.00024 -0.00036 -2.81193 D6 -0.68813 0.00000 -0.00010 -0.00022 -0.00032 -0.68845 D7 1.40680 -0.00000 -0.00014 -0.00027 -0.00041 1.40639 D8 0.00198 0.00001 -0.00009 0.00021 0.00012 0.00210 D9 3.13602 0.00000 0.00002 -0.00000 0.00002 3.13605 D10 -0.00222 -0.00000 0.00002 -0.00013 -0.00010 -0.00233 D11 -3.14066 -0.00000 0.00003 -0.00006 -0.00002 -3.14069 D12 -0.00055 0.00000 -0.00009 0.00011 0.00002 -0.00053 D13 -3.13422 0.00000 -0.00008 0.00005 -0.00003 -3.13425 D14 -0.00090 -0.00001 0.00012 -0.00020 -0.00009 -0.00099 D15 -3.13508 0.00000 0.00000 0.00000 0.00001 -3.13508 D16 0.00185 0.00000 0.00004 0.00001 0.00006 0.00190 D17 3.14043 -0.00000 0.00003 -0.00005 -0.00002 3.14041 D18 3.13470 0.00000 0.00003 0.00007 0.00011 3.13480 D19 -0.00991 -0.00000 0.00002 0.00001 0.00003 -0.00987 D20 1.75681 0.00000 0.00002 0.00014 0.00017 1.75697 D21 -0.37374 0.00000 0.00001 0.00015 0.00016 -0.37358 D22 -2.44218 0.00000 0.00001 0.00017 0.00018 -2.44200 D23 -1.37513 0.00000 0.00004 0.00007 0.00011 -1.37502 D24 2.77751 -0.00000 0.00003 0.00008 0.00011 2.77761 D25 0.70907 0.00000 0.00002 0.00010 0.00013 0.70919 D26 0.01134 0.00000 -0.00003 0.00004 0.00001 0.01135 D27 -3.08256 0.00000 0.00001 0.00004 0.00005 -3.08251 D28 -0.00936 -0.00000 0.00000 -0.00001 -0.00001 -0.00936 D29 3.14157 -0.00000 0.00002 -0.00000 0.00001 3.14158 D30 1.14344 0.00000 -0.00005 0.00019 0.00014 1.14358 D31 -0.98582 0.00000 -0.00006 0.00019 0.00012 -0.98569 D32 -3.05154 0.00000 -0.00003 0.00019 0.00016 -3.05138 D33 -3.03703 0.00000 -0.00004 0.00017 0.00013 -3.03690 D34 1.11690 -0.00000 -0.00006 0.00017 0.00011 1.11701 D35 -0.94882 0.00000 -0.00002 0.00017 0.00015 -0.94868 D36 -0.95121 -0.00000 -0.00005 0.00015 0.00011 -0.95111 D37 -3.08047 -0.00000 -0.00006 0.00015 0.00009 -3.08038 D38 1.13699 -0.00000 -0.00003 0.00015 0.00013 1.13712 D39 -0.02443 -0.00000 0.00004 0.00001 0.00005 -0.02438 D40 -3.13316 -0.00000 0.00006 0.00002 0.00008 -3.13307 D41 2.02587 0.00000 0.00005 0.00002 0.00007 2.02594 D42 -1.08285 -0.00000 0.00007 0.00003 0.00010 -1.08275 D43 -2.16498 0.00000 0.00005 0.00005 0.00011 -2.16487 D44 1.00948 0.00000 0.00008 0.00006 0.00013 1.00962 D45 0.10907 0.00000 -0.00003 0.00008 0.00005 0.10913 D46 -3.03867 0.00000 -0.00000 0.00010 0.00010 -3.03857 D47 -1.90480 0.00000 -0.00005 0.00008 0.00003 -1.90477 D48 1.23064 0.00000 -0.00002 0.00009 0.00007 1.23071 D49 2.25948 -0.00000 -0.00005 0.00005 0.00000 2.25949 D50 -0.88826 0.00000 -0.00001 0.00006 0.00005 -0.88821 D51 -3.12510 -0.00000 0.00003 0.00000 0.00003 -3.12507 D52 -0.02991 0.00000 0.00001 0.00004 0.00005 -0.02986 D53 -0.01447 -0.00000 0.00000 0.00000 0.00001 -0.01447 D54 3.08072 0.00000 -0.00001 0.00003 0.00003 3.08075 D55 0.05099 -0.00000 -0.00002 -0.00008 -0.00009 0.05089 D56 -3.12745 0.00000 -0.00005 0.00001 -0.00004 -3.12749 D57 -3.05872 -0.00000 0.00001 -0.00007 -0.00007 -3.05878 D58 0.04603 0.00000 -0.00003 0.00001 -0.00001 0.04602 D59 3.13676 0.00000 0.00002 0.00003 0.00005 3.13681 D60 -0.03601 -0.00000 0.00001 -0.00002 -0.00001 -0.03602 D61 0.03947 -0.00000 0.00003 0.00000 0.00003 0.03950 D62 -3.13330 -0.00000 0.00002 -0.00005 -0.00003 -3.13333 D63 -3.11495 -0.00000 -0.00001 -0.00003 -0.00004 -3.11499 D64 0.05945 -0.00000 -0.00002 -0.00003 -0.00005 0.05940 D65 0.05833 0.00000 -0.00000 0.00003 0.00002 0.05835 D66 -3.05046 0.00000 -0.00001 0.00002 0.00001 -3.05045 D67 -0.02731 -0.00000 -0.00001 -0.00001 -0.00003 -0.02734 D68 3.08009 -0.00000 -0.00001 -0.00001 -0.00002 3.08007 D69 3.07939 0.00000 -0.00000 0.00008 0.00008 3.07947 D70 -0.02467 -0.00000 0.00003 -0.00001 0.00003 -0.02465 D71 0.05675 0.00000 0.00009 0.00003 0.00012 0.05688 D72 -3.13925 0.00000 0.00005 0.00002 0.00008 -3.13917 D73 -3.07877 -0.00000 0.00006 0.00002 0.00008 -3.07870 D74 0.00841 -0.00000 0.00002 0.00001 0.00003 0.00844 D75 0.00303 -0.00000 0.00002 -0.00002 0.00000 0.00303 D76 3.13486 -0.00000 0.00001 -0.00003 -0.00002 3.13484 D77 -3.13218 -0.00000 -0.00002 -0.00002 -0.00004 -3.13222 D78 -0.00035 -0.00000 -0.00004 -0.00002 -0.00006 -0.00041 D79 -3.03873 -0.00000 -0.00013 -0.00004 -0.00017 -3.03890 D80 0.10129 -0.00000 -0.00013 -0.00004 -0.00017 0.10113 D81 0.11328 -0.00000 -0.00012 -0.00003 -0.00015 0.11313 D82 -3.02988 -0.00000 -0.00011 -0.00003 -0.00014 -3.03002 D83 3.14132 -0.00000 0.00001 0.00000 0.00001 3.14133 D84 0.00696 -0.00000 0.00001 0.00000 0.00001 0.00697 D85 0.00129 0.00000 0.00001 0.00000 0.00001 0.00130 D86 -3.13307 -0.00000 -0.00000 0.00000 0.00000 -3.13307 D87 3.14059 0.00000 -0.00001 -0.00000 -0.00001 3.14058 D88 0.00171 0.00000 -0.00001 -0.00000 -0.00001 0.00170 D89 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D90 -3.14141 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D91 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D92 -3.13934 -0.00000 -0.00001 -0.00000 -0.00001 -3.13935 D93 3.13505 0.00000 0.00000 0.00000 0.00000 3.13506 D94 -0.00480 0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D95 -0.00111 0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D96 3.14060 0.00000 -0.00000 0.00000 -0.00000 3.14060 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D98 -0.00274 0.00000 -0.00000 0.00000 0.00000 -0.00273 D99 -0.00011 0.00000 0.00000 0.00000 0.00001 -0.00011 D100 3.14123 0.00000 0.00001 0.00000 0.00001 3.14124 D101 3.14136 -0.00000 0.00001 -0.00000 0.00000 3.14137 D102 -0.00048 0.00000 0.00001 -0.00000 0.00001 -0.00047 D103 0.00195 0.00000 -0.00000 -0.00000 -0.00000 0.00195 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D106 -0.00052 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001060 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-8.381422D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7865 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6786 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3702 -DE/DX = 0.0 ! ! R4 R(3,20) 1.4 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9656 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4186 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3636 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3227 -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) 1.3499 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4502 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3488 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3311 -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) 1.563 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0857 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0902 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5643 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4886 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4007 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3974 -DE/DX = 0.0 ! ! R25 R(16,17) 1.385 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,18) 1.391 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3954 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0877 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3685 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3745 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0835 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4178 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0797 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4738 -DE/DX = 0.0 ! ! R36 R(25,26) 1.403 -DE/DX = 0.0 ! ! R37 R(25,30) 1.404 -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) 1.402 -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) 1.3856 -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) 88.8652 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.311 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8954 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.722 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3666 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.3471 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2845 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.7053 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7379 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.4474 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8133 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.278 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8032 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9186 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.5991 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7006 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8106 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4971 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7764 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4166 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7012 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.3948 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.4863 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.887 -DE/DX = 0.0 ! ! A25 A(13,14,21) 109.5002 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9189 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1345 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.8904 -DE/DX = 0.0 ! ! A29 A(16,15,20) 116.9499 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.4595 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.9704 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5184 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.691 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.4065 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.8787 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.4415 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.22 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.3105 -DE/DX = 0.0 ! ! A39 A(18,19,20) 116.7016 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.2283 -DE/DX = 0.0 ! ! A41 A(3,20,19) 118.2703 -DE/DX = 0.0 ! ! A42 A(15,20,19) 125.4691 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2289 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7275 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0427 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.265 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7816 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8903 -DE/DX = 0.0 ! ! A49 A(1,23,24) 112.249 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.1243 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.6257 -DE/DX = 0.0 ! ! A52 A(9,24,23) 113.912 -DE/DX = 0.0 ! ! A53 A(9,24,25) 121.0772 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.0084 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.3736 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4781 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1482 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6353 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.9546 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4088 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7402 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.1625 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0973 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0863 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9424 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9713 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.745 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0232 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2318 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6449 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.4608 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.8941 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0405 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9972 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4603 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6799 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1599 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.8252 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -161.0914 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.4269 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 80.604 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1135 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.681 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1274 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.9467 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0317 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.5777 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0518 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6271 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1058 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.9334 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.6049 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.5676 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.6576 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.4138 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.9268 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.7891 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.1396 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 40.6266 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6497 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6179 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5361 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9986 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.5142 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.4831 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.8405 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.0088 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.9939 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.3636 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.5004 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.4978 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.1448 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.3998 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.5166 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 116.0738 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0429 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.0441 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8391 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.2495 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.103 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.137 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.5105 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.4589 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.8936 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -179.0553 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.7136 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.8293 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 176.5124 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9213 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1899 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -175.2516 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.6373 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7233 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.063 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.2614 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.525 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4735 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.406 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.3422 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.7783 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.5646 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.4759 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 176.4362 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.4136 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.2517 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.8657 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.4008 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4819 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1736 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6145 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4609 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.02 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -174.1063 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 5.8037 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.4905 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.5995 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9844 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3987 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0741 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5117 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9427 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0982 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1453 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) -179.9898 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) 0.0292 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8709 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6253 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2748 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0637 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9431 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8365 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1568 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) -0.0066 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9791 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9867 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0276 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1118 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9556 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8739 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0301 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109140 5.351435 7.709515 2 9 0 -0.404744 7.460447 1.403775 3 9 0 2.909405 10.178330 4.788762 4 8 0 2.652574 5.926880 5.019643 5 1 0 1.719939 5.726186 4.870425 6 7 0 5.327787 6.027899 1.711454 7 7 0 4.962908 8.100945 2.535798 8 7 0 4.769466 7.161759 3.503705 9 7 0 1.849448 7.738661 8.744201 10 7 0 0.000244 9.113108 16.004142 11 6 0 5.293875 7.372202 1.485469 12 6 0 4.991628 5.934471 2.987353 13 6 0 4.375030 7.534516 4.848554 14 6 0 2.846918 7.329512 5.104868 15 6 0 1.972040 8.116126 4.073940 16 6 0 1.142026 7.423763 3.183016 17 6 0 0.397382 8.153925 2.271652 18 6 0 0.406434 9.544312 2.230629 19 6 0 1.246792 10.250445 3.092155 20 6 0 1.999214 9.508824 3.962065 21 6 0 2.495712 7.847570 6.455547 22 6 0 2.148021 7.132591 7.576820 23 6 0 1.706543 5.514363 9.330955 24 6 0 1.609034 6.872544 9.726031 25 6 0 1.264148 7.336050 11.081921 26 6 0 1.129286 6.435640 12.149386 27 6 0 0.804456 6.888790 13.419715 28 6 0 0.608205 8.259339 13.640139 29 6 0 0.741407 9.168835 12.579277 30 6 0 1.067543 8.706669 11.314386 31 6 0 0.272082 8.730994 14.947430 32 1 0 5.523866 7.821081 0.531048 33 1 0 4.900520 5.029864 3.566646 34 1 0 1.088065 6.344324 3.146904 35 1 0 -0.271967 10.042980 1.541988 36 1 0 2.518243 8.922955 6.586018 37 1 0 1.549054 4.637542 9.940918 38 1 0 1.281997 5.374178 12.004862 39 1 0 0.704404 6.187719 14.238042 40 1 0 0.589326 10.226754 12.750539 41 1 0 1.170084 9.405269 10.495056 42 1 0 4.649175 8.574497 4.996652 43 1 0 4.918292 6.911704 5.559598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.108438 0.000000 3 F 5.698257 5.461557 0.000000 4 O 2.803902 4.977300 4.265454 0.000000 5 H 2.890043 4.420361 4.609022 0.965584 0.000000 6 N 6.840616 5.916821 5.704776 4.255712 4.804862 7 N 6.516988 5.522988 3.688936 4.029105 4.648313 8 N 5.295606 5.592081 3.769735 2.881705 3.637088 9 N 2.614739 7.683790 4.766654 4.218992 4.367261 10 N 9.348715 14.699184 11.635405 11.740789 11.763854 11 C 7.277691 5.699888 4.946898 4.642824 5.190406 12 C 5.563045 5.827276 5.058761 3.098618 3.780647 13 C 4.252669 5.892217 3.023472 2.362334 3.212483 14 C 3.352803 4.928340 2.866982 1.418595 1.973753 15 C 4.569432 3.634391 2.375355 2.479975 2.531750 16 C 5.071395 2.357867 3.645503 2.809913 2.462336 17 C 6.352512 1.370229 4.091982 4.194887 3.794298 18 C 7.106167 2.384154 3.634678 5.090144 4.824097 19 C 6.787043 3.655446 2.376543 4.938082 4.884162 20 C 5.598156 4.064445 1.400040 3.791527 3.900188 21 C 2.820028 5.838057 2.895126 2.403222 2.759476 22 C 1.786515 6.688093 4.198749 2.871841 3.079904 23 C 1.678600 8.431189 6.620496 4.433120 4.465577 24 C 2.574921 8.582591 6.082418 4.912570 4.990326 25 C 4.003228 9.821771 7.098540 6.376888 6.432892 26 C 4.674192 10.902826 8.447208 7.308384 7.337266 27 C 6.055745 12.090152 9.473396 8.654596 8.676412 28 C 6.773553 12.304182 9.344780 9.161483 9.195690 29 C 6.337021 11.363279 8.149320 8.444579 8.499163 30 C 5.033649 10.096579 6.938444 7.061399 7.129765 31 C 8.196562 13.619948 10.594753 10.587293 10.614669 32 H 8.324055 6.003342 5.524505 5.655069 6.139107 33 H 5.005853 6.223468 5.653742 2.822959 3.507249 34 H 4.779732 2.552000 4.551107 2.475702 1.936978 35 H 8.106704 2.589635 4.547636 6.131012 5.803524 36 H 3.766346 6.126861 2.226905 3.383496 3.714819 37 H 2.408838 9.201572 7.687366 5.205680 5.188858 38 H 4.374322 10.935294 8.820455 7.139836 7.156529 39 H 6.730105 12.944823 10.491705 9.425618 9.433799 40 H 7.175688 11.721335 8.293070 9.083649 9.144923 41 H 5.007458 9.429411 6.015367 6.654105 6.743476 42 H 4.919301 6.300156 2.375352 3.316145 4.087693 43 H 3.866253 6.775447 3.911606 2.528815 3.479924 6 7 8 9 10 6 N 0.000000 7 N 2.260575 0.000000 8 N 2.193063 1.362474 0.000000 9 N 8.030261 6.954793 6.026784 0.000000 10 N 15.562203 14.389190 13.520879 7.616784 0.000000 11 C 1.363586 1.320529 2.095845 8.042858 15.551371 12 C 1.322744 2.213219 1.349893 6.802183 14.298756 13 C 3.608191 2.452607 1.450223 4.647183 12.086267 14 C 4.400474 3.416525 2.507600 3.795668 11.405215 15 C 4.604679 3.363243 3.010245 4.687094 12.133082 16 C 4.651293 3.934032 3.651001 5.614836 12.982250 17 C 5.398398 4.573468 4.649459 6.646415 13.771674 18 C 6.070784 4.789352 5.131602 6.911533 13.786246 19 C 6.032474 4.328903 4.703040 6.214329 13.021782 20 C 5.316153 3.577686 3.659659 5.101445 12.213275 21 C 5.817067 4.638500 3.788623 2.380642 9.950106 22 C 6.762676 5.854332 4.843872 1.348793 8.919369 23 C 8.451859 7.966710 6.786181 2.304821 7.771348 24 C 8.875585 8.028505 6.984935 1.331145 6.857332 25 C 10.297091 9.343559 8.351466 2.443278 5.383646 26 C 11.258068 10.482889 9.408824 3.716420 4.827288 27 C 12.581138 11.714166 10.682840 4.865667 3.503371 28 C 13.021033 11.928743 11.012178 5.077598 2.585933 29 C 12.206963 10.946823 10.130135 4.240397 3.504586 30 C 10.841670 9.623117 8.780531 2.855568 4.826813 31 C 14.424214 13.283426 12.395475 6.477103 1.156091 32 H 2.155761 2.100481 3.136960 8.998001 16.480181 33 H 2.149505 3.240074 2.136846 6.591941 13.977728 34 H 4.487303 4.298090 3.787905 5.818386 13.196897 35 H 6.892520 5.671250 6.129096 7.853799 14.494573 36 H 6.327422 4.801705 4.203626 2.550998 9.750770 37 H 9.161659 8.859197 7.627610 3.337560 7.693646 38 H 11.079261 10.518913 9.360959 4.067516 5.622875 39 H 13.353525 12.599118 11.519525 5.822270 3.488961 40 H 12.725754 11.313188 10.600553 4.881523 3.489004 41 H 10.288089 8.912719 8.177278 2.510898 5.639496 42 H 4.211674 2.525565 2.058929 4.751970 11.961082 43 H 3.969510 3.249561 2.076384 4.499262 11.752526 11 12 13 14 15 11 C 0.000000 12 C 2.100971 0.000000 13 C 3.490124 2.530693 0.000000 14 C 4.369150 3.321113 1.562962 0.000000 15 C 4.276470 3.880489 2.590879 1.564284 0.000000 16 C 4.485775 4.132276 3.638488 2.570808 1.400727 17 C 5.020441 5.152213 4.779725 3.834970 2.393578 18 C 5.400038 5.884521 5.161644 4.372934 2.808671 19 C 5.219637 5.715104 4.499675 3.891434 2.458700 20 C 4.642572 4.762416 3.213760 2.602691 1.397449 21 C 5.723405 4.681657 2.492442 1.488645 2.453244 22 C 6.859911 5.530353 3.544651 2.576390 3.642593 23 C 8.824520 7.156085 5.594082 4.738674 5.871615 24 C 9.040718 7.598138 5.646125 4.805864 5.798655 25 C 10.408261 9.021117 6.969350 6.183071 7.086708 26 C 11.486517 9.955486 8.065019 7.305785 8.291387 27 C 12.759890 11.281725 9.307565 8.573364 9.498059 28 C 13.056742 11.751649 9.591992 8.872839 9.663991 29 C 12.125405 10.978639 8.697028 7.980168 8.658142 30 C 10.781943 9.613689 7.356657 6.604609 7.320582 31 C 14.432225 13.158195 10.965995 10.269857 11.022736 32 H 1.079495 3.142612 4.476919 5.322361 5.025396 33 H 3.157938 1.078051 2.862291 3.445546 4.284664 34 H 4.637428 3.928262 3.887970 2.810299 2.186341 35 H 6.173723 6.831863 6.230598 5.457514 3.893471 36 H 6.010372 5.291414 2.897275 2.200203 2.694411 37 H 9.643478 7.866728 6.504673 5.684940 6.833805 38 H 11.434374 9.766819 8.089911 7.340452 8.419855 39 H 13.604938 12.042525 10.171029 9.450339 10.422793 40 H 12.537267 11.537927 9.166301 8.482159 9.036041 41 H 10.114923 9.111325 6.756802 6.014537 6.598163 42 H 3.766903 3.335310 1.085655 2.193132 2.868545 43 H 4.117238 2.752600 1.090235 2.161466 3.512579 16 17 18 19 20 16 C 0.000000 17 C 1.384997 0.000000 18 C 2.438210 1.391022 0.000000 19 C 2.830082 2.406266 1.395368 0.000000 20 C 2.385199 2.694274 2.352888 1.368534 0.000000 21 C 3.566727 4.690610 5.009386 4.318104 3.037060 22 C 4.516893 5.679143 6.118111 5.535833 4.328404 23 C 6.462324 7.649506 8.267127 7.846302 6.698235 24 C 6.582780 7.660144 8.047711 7.453170 6.350238 25 C 7.900336 8.890503 9.162830 8.504726 7.480215 26 C 9.020662 10.052751 10.419601 9.828529 8.788257 27 C 10.256226 11.227002 11.506775 10.869907 9.886313 28 C 10.504027 11.370930 11.483413 10.753244 9.857040 29 C 9.565328 10.363181 10.360874 9.561945 8.715161 30 C 8.232289 9.084365 9.146221 8.367823 7.454401 31 C 11.868745 12.689525 12.743491 11.991928 11.147478 32 H 5.137248 5.424143 5.660937 5.545668 5.200339 33 H 4.472605 5.631609 6.508609 6.389783 5.351169 34 H 1.081389 2.125503 3.397661 3.909728 3.392454 35 H 3.398919 2.132831 1.087715 2.180066 3.361601 36 H 3.965095 4.868594 4.880086 3.947898 2.738205 37 H 7.321061 8.515218 9.210349 8.860113 7.725201 38 H 9.057890 10.160950 10.662657 10.159506 9.071730 39 H 11.132516 12.130734 12.471305 11.875635 10.876671 40 H 9.984976 10.683658 10.543609 9.680765 8.929753 41 H 7.575822 8.353879 8.300797 7.451385 6.586209 42 H 4.112610 5.067568 5.156770 4.244069 2.994266 43 H 4.491161 5.726458 6.194314 5.542145 4.221156 21 22 23 24 25 21 C 0.000000 22 C 1.374531 0.000000 23 C 3.786107 2.427046 0.000000 24 C 3.526037 2.230973 1.417832 0.000000 25 C 4.814742 3.620547 2.565178 1.473846 0.000000 26 C 6.023327 4.736235 3.020849 2.508723 1.402999 27 C 7.230438 6.000335 4.406900 3.780332 2.424178 28 C 7.439798 6.356448 5.225927 4.271428 2.797714 29 C 6.505644 5.581167 4.983799 3.763874 2.423724 30 C 5.136734 4.196970 3.812236 2.485981 1.404027 31 C 8.822531 7.771739 6.629418 5.701253 4.227555 32 H 6.653579 7.843039 9.865661 10.038593 11.388651 33 H 4.697692 5.298982 6.607835 7.222698 8.661469 34 H 3.897222 4.622665 6.270075 6.620826 7.998689 35 H 6.051689 7.123616 9.224472 8.975990 10.034812 36 H 1.083505 2.079460 4.451070 3.858824 4.929925 37 H 4.832003 3.488982 1.079664 2.246110 2.943638 38 H 6.195617 4.842475 2.711028 2.746839 2.168197 39 H 8.156660 6.881038 5.053434 4.652481 3.404860 40 H 6.994409 6.226616 5.928606 4.630139 3.405267 41 H 4.527841 3.825901 4.096592 2.683053 2.152888 42 H 2.700778 3.871967 6.067098 5.874192 7.072670 43 H 2.747264 3.434003 5.146943 5.320892 6.635427 26 27 28 29 30 26 C 0.000000 27 C 1.387298 0.000000 28 C 2.412415 1.401965 0.000000 29 C 2.793853 2.430827 1.403693 0.000000 30 C 2.420457 2.793978 2.412513 1.385609 0.000000 31 C 3.719207 2.451745 1.429842 2.453593 3.719188 32 H 12.498702 13.757171 14.007286 13.032582 11.701430 33 H 9.479548 10.831265 11.416161 10.754386 9.393513 34 H 9.003040 10.291139 10.677337 9.852295 8.502286 35 H 11.291293 12.336451 12.260560 11.118130 9.953883 36 H 6.250359 7.333096 7.338205 6.255938 4.950633 37 H 2.878662 4.210056 5.261829 5.305267 4.321582 38 H 1.082085 2.126946 3.384121 3.875772 3.410021 39 H 2.145803 1.082205 2.158321 3.411733 3.876176 40 H 3.876273 3.411171 2.159275 1.082429 2.145201 41 H 3.399584 3.875562 3.394173 2.140945 1.081600 42 H 8.253843 9.411241 9.546655 8.551029 7.263561 43 H 7.616332 8.871618 9.256787 8.474486 7.153164 31 32 33 34 35 31 C 0.000000 32 H 15.370142 0.000000 33 H 12.831331 4.170649 0.000000 34 H 12.067081 5.357223 4.054479 0.000000 35 H 13.480474 6.288920 7.482325 4.255055 0.000000 36 H 8.659982 6.849129 5.472477 4.530149 5.872135 37 H 6.591826 10.699519 7.212322 7.020274 10.152680 38 H 4.576772 12.475143 9.187804 8.913037 11.562191 39 H 2.675515 14.621107 11.525046 11.098876 13.304365 40 H 2.676616 13.396004 11.399033 10.370720 11.243097 41 H 4.591807 10.988472 9.003509 7.960618 9.090853 42 H 10.872048 4.612412 3.830471 4.590941 6.189409 43 H 10.631485 5.145873 2.741075 4.562198 7.272198 36 37 38 39 40 36 H 0.000000 37 H 5.528060 0.000000 38 H 6.594390 2.207673 0.000000 39 H 8.326162 4.645617 2.445926 0.000000 40 H 6.589532 6.328851 4.958157 4.305776 0.000000 41 H 4.163020 4.814760 4.306011 4.957764 2.469681 42 H 2.681116 7.039612 8.408028 10.327691 8.907025 43 H 3.295285 5.976583 7.558310 9.674523 9.024364 41 42 43 41 H 0.000000 42 H 6.559474 0.000000 43 H 6.680245 1.776010 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): 0.3067974 0.0580179 0.0547798 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.94253 -24.69355 -24.68190 -19.17065 -14.41789 Alpha occ. eigenvalues -- -14.36775 -14.35404 -14.33530 -14.32241 -10.29899 Alpha occ. eigenvalues -- -10.28703 -10.27130 -10.27054 -10.26295 -10.25885 Alpha occ. eigenvalues -- -10.25282 -10.25218 -10.24682 -10.24057 -10.23527 Alpha occ. eigenvalues -- -10.23225 -10.22917 -10.21868 -10.21522 -10.21451 Alpha occ. eigenvalues -- -10.21225 -10.20786 -10.19501 -10.18316 -10.15132 Alpha occ. eigenvalues -- -8.02745 -5.98962 -5.98589 -5.98479 -1.22802 Alpha occ. eigenvalues -- -1.21170 -1.09886 -1.08225 -1.02166 -0.93718 Alpha occ. eigenvalues -- -0.92523 -0.90235 -0.88003 -0.86424 -0.86082 Alpha occ. eigenvalues -- -0.85368 -0.82162 -0.78929 -0.78715 -0.75884 Alpha occ. eigenvalues -- -0.74820 -0.73560 -0.68745 -0.67832 -0.64881 Alpha occ. eigenvalues -- -0.64653 -0.63098 -0.62103 -0.61873 -0.60883 Alpha occ. eigenvalues -- -0.59770 -0.58255 -0.56664 -0.56149 -0.54525 Alpha occ. eigenvalues -- -0.53537 -0.52899 -0.51912 -0.50986 -0.50579 Alpha occ. eigenvalues -- -0.49574 -0.48505 -0.47637 -0.47417 -0.47078 Alpha occ. eigenvalues -- -0.46989 -0.45810 -0.45605 -0.45045 -0.44668 Alpha occ. eigenvalues -- -0.44179 -0.43820 -0.43316 -0.42608 -0.42517 Alpha occ. eigenvalues -- -0.42111 -0.40622 -0.39817 -0.39255 -0.39015 Alpha occ. eigenvalues -- -0.38781 -0.38092 -0.37230 -0.36107 -0.35933 Alpha occ. eigenvalues -- -0.35063 -0.34307 -0.33903 -0.33188 -0.32880 Alpha occ. eigenvalues -- -0.30972 -0.30147 -0.29226 -0.28669 -0.27473 Alpha occ. eigenvalues -- -0.26506 -0.24722 -0.20374 Alpha virt. eigenvalues -- -0.17264 -0.09373 -0.04739 -0.03660 -0.02295 Alpha virt. eigenvalues -- -0.02084 -0.01795 -0.01212 -0.00599 -0.00433 Alpha virt. eigenvalues -- 0.00315 0.00518 0.00731 0.00884 0.01160 Alpha virt. eigenvalues -- 0.01335 0.01988 0.02181 0.02612 0.02898 Alpha virt. eigenvalues -- 0.03128 0.03450 0.03861 0.04030 0.04561 Alpha virt. eigenvalues -- 0.04716 0.04998 0.05264 0.05797 0.05939 Alpha virt. eigenvalues -- 0.06233 0.06401 0.06701 0.07068 0.07361 Alpha virt. eigenvalues -- 0.07594 0.07815 0.08144 0.08407 0.08532 Alpha virt. eigenvalues -- 0.08831 0.09377 0.09823 0.09854 0.10088 Alpha virt. eigenvalues -- 0.10459 0.10562 0.10646 0.10853 0.11342 Alpha virt. eigenvalues -- 0.11482 0.11679 0.12134 0.12250 0.12433 Alpha virt. eigenvalues -- 0.12582 0.12727 0.12907 0.13014 0.13084 Alpha virt. eigenvalues -- 0.13270 0.13523 0.13615 0.13839 0.13996 Alpha virt. eigenvalues -- 0.14152 0.14375 0.14541 0.14817 0.14886 Alpha virt. eigenvalues -- 0.15394 0.15631 0.15785 0.16037 0.16101 Alpha virt. eigenvalues -- 0.16514 0.16727 0.16923 0.17385 0.17529 Alpha virt. eigenvalues -- 0.17908 0.18235 0.18436 0.18522 0.18737 Alpha virt. eigenvalues -- 0.18813 0.19007 0.19296 0.19597 0.19799 Alpha virt. eigenvalues -- 0.19981 0.20310 0.20543 0.20670 0.21006 Alpha virt. eigenvalues -- 0.21166 0.21632 0.21849 0.22225 0.22452 Alpha virt. eigenvalues -- 0.22679 0.22709 0.22926 0.23303 0.23372 Alpha virt. eigenvalues -- 0.23745 0.23901 0.24021 0.24216 0.24427 Alpha virt. eigenvalues -- 0.24854 0.25010 0.25225 0.25702 0.25743 Alpha virt. eigenvalues -- 0.25876 0.26121 0.26377 0.26561 0.26864 Alpha virt. eigenvalues -- 0.27093 0.27306 0.27524 0.27957 0.28244 Alpha virt. eigenvalues -- 0.28462 0.28677 0.28869 0.29120 0.29354 Alpha virt. eigenvalues -- 0.29957 0.30021 0.30295 0.30438 0.30723 Alpha virt. eigenvalues -- 0.30990 0.31125 0.31331 0.31681 0.32114 Alpha virt. eigenvalues -- 0.32413 0.32746 0.33258 0.33382 0.33850 Alpha virt. eigenvalues -- 0.34173 0.34562 0.34711 0.34975 0.35224 Alpha virt. eigenvalues -- 0.35744 0.36073 0.36127 0.36673 0.36887 Alpha virt. eigenvalues -- 0.37144 0.37326 0.37921 0.38444 0.38878 Alpha virt. eigenvalues -- 0.38996 0.39780 0.40185 0.40489 0.40873 Alpha virt. eigenvalues -- 0.41497 0.41828 0.42148 0.42762 0.43182 Alpha virt. eigenvalues -- 0.43477 0.43781 0.44165 0.44441 0.45315 Alpha virt. eigenvalues -- 0.45570 0.45864 0.46788 0.47203 0.47820 Alpha virt. eigenvalues -- 0.48623 0.49010 0.49905 0.50493 0.51038 Alpha virt. eigenvalues -- 0.52195 0.52475 0.53010 0.53505 0.54269 Alpha virt. eigenvalues -- 0.54443 0.55267 0.56058 0.56519 0.57112 Alpha virt. eigenvalues -- 0.57175 0.57393 0.58722 0.59111 0.59550 Alpha virt. eigenvalues -- 0.59784 0.60191 0.60355 0.60693 0.61399 Alpha virt. eigenvalues -- 0.61620 0.62158 0.62394 0.62816 0.62894 Alpha virt. eigenvalues -- 0.63248 0.63685 0.64169 0.64416 0.64572 Alpha virt. eigenvalues -- 0.65164 0.65919 0.66384 0.66699 0.67401 Alpha virt. eigenvalues -- 0.67641 0.68032 0.68564 0.68805 0.69334 Alpha virt. eigenvalues -- 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3.07823 Alpha virt. eigenvalues -- 3.09708 3.10535 3.11529 3.11784 3.12719 Alpha virt. eigenvalues -- 3.13230 3.14895 3.17532 3.19028 3.19130 Alpha virt. eigenvalues -- 3.19637 3.20492 3.24105 3.25761 3.26552 Alpha virt. eigenvalues -- 3.31067 3.33604 3.35827 3.38679 3.41927 Alpha virt. eigenvalues -- 3.42183 3.45477 3.46970 3.50696 3.51422 Alpha virt. eigenvalues -- 3.53646 3.56595 3.56806 3.60763 3.63746 Alpha virt. eigenvalues -- 3.66256 3.66802 3.67085 3.71323 3.74694 Alpha virt. eigenvalues -- 3.78519 3.80300 3.81268 3.82950 3.84498 Alpha virt. eigenvalues -- 3.85661 3.86741 3.89246 3.89971 3.91277 Alpha virt. eigenvalues -- 3.93217 3.94766 3.95387 3.96644 3.96719 Alpha virt. eigenvalues -- 3.98900 3.99918 4.01695 4.04034 4.05190 Alpha virt. eigenvalues -- 4.07797 4.10788 4.12204 4.13281 4.14469 Alpha virt. eigenvalues -- 4.17351 4.19272 4.23415 4.28792 4.42171 Alpha virt. eigenvalues -- 4.46837 4.55163 4.60195 4.63789 4.80077 Alpha virt. eigenvalues -- 4.81563 4.81873 4.84717 4.86570 5.06959 Alpha virt. eigenvalues -- 5.11489 5.19976 5.42957 5.44824 5.69949 Alpha virt. eigenvalues -- 6.34377 6.41515 6.45219 6.52633 6.68488 Alpha virt. eigenvalues -- 6.78015 8.01474 17.24798 17.48349 17.51608 Alpha virt. eigenvalues -- 23.51136 23.57585 23.68803 23.75973 23.79247 Alpha virt. eigenvalues -- 23.86533 23.87298 23.90840 23.92473 23.93204 Alpha virt. eigenvalues -- 23.93342 23.94322 23.97959 24.00305 24.05786 Alpha virt. eigenvalues -- 24.06371 24.08478 24.09278 24.15181 24.16494 Alpha virt. eigenvalues -- 24.44237 35.47019 35.52969 35.62342 35.67648 Alpha virt. eigenvalues -- 35.87620 49.95854 66.80183 66.84584 189.19268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.136201 -0.000242 -0.001169 0.094306 -0.102431 -0.001991 2 F -0.000242 9.199731 0.000458 -0.000117 0.002269 0.000191 3 F -0.001169 0.000458 9.140711 -0.002317 -0.001289 -0.000163 4 O 0.094306 -0.000117 -0.002317 7.922615 0.200919 0.003438 5 H -0.102431 0.002269 -0.001289 0.200919 0.547665 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22 C -1.730402 0.000191 0.101684 -0.462632 0.120828 0.019115 23 C -5.468381 0.000041 0.001221 0.004274 0.026232 -0.000255 24 C 3.746061 -0.000022 -0.007381 -0.085904 0.067022 0.000535 25 C 0.440563 0.000002 -0.000350 -0.000208 0.007609 0.000003 26 C -0.616168 0.000001 0.000031 -0.003297 0.008177 0.000001 27 C -0.316641 0.000000 0.000007 -0.000106 0.000955 -0.000000 28 C -0.042124 0.000000 -0.000003 0.000005 -0.000120 0.000000 29 C 0.124845 -0.000000 -0.000060 0.000549 -0.001917 -0.000001 30 C 0.760799 -0.000003 0.000148 0.004389 -0.008254 -0.000007 31 C -0.022056 0.000000 -0.000000 0.000002 -0.000009 -0.000000 32 H 0.000136 -0.000107 -0.000040 -0.000217 0.000261 -0.070414 33 H 0.002377 -0.000074 -0.000196 -0.001986 -0.000075 -0.051827 34 H 0.019279 -0.026501 0.000100 0.012833 -0.041967 0.002933 35 H -0.000084 -0.005143 0.004313 -0.000551 0.000252 -0.000206 36 H 0.023871 -0.000306 0.017677 0.025265 0.008299 -0.000870 37 H -0.263968 0.000001 -0.000002 -0.000812 -0.002525 0.000003 38 H 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-0.207308 1.494006 11.755959 0.207740 0.393396 1.101347 22 C -0.050263 1.348478 0.207740 25.000209 1.316889 -7.993563 23 C -0.024886 -0.060136 0.393396 1.316889 18.935061 -6.922723 24 C -0.078495 -0.023809 1.101347 -7.993563 -6.922723 18.182395 25 C -0.012175 0.023762 -0.005766 -0.414894 -1.041744 1.013250 26 C -0.003682 -0.002723 0.290187 -2.038684 1.081840 -0.384208 27 C 0.000063 -0.001446 0.027314 0.657121 -0.436669 0.084190 28 C 0.000076 0.002287 -0.027474 -0.106931 -0.223699 -0.817375 29 C 0.004447 -0.010478 0.090424 -0.298728 0.251696 0.120754 30 C 0.013543 0.027037 -0.421956 0.123827 -2.581936 0.156346 31 C -0.000007 -0.000009 -0.003746 0.051713 -0.018368 0.356168 32 H 0.004487 -0.003443 0.001109 0.000744 0.000034 0.000034 33 H -0.003055 0.010474 0.011119 -0.000940 -0.002791 0.001560 34 H 0.058682 0.106059 0.062427 0.041360 0.001761 -0.009430 35 H -0.229059 0.193629 -0.003367 -0.003442 0.000083 -0.000156 36 H 0.130997 0.180024 0.247805 0.100522 -0.029921 -0.092663 37 H 0.000545 0.001003 0.004339 0.190380 0.660222 -0.271911 38 H -0.000180 -0.000076 0.005177 -0.096353 -0.078372 0.005842 39 H 0.000007 -0.000003 -0.000225 0.009111 0.016976 0.006270 40 H -0.000129 -0.000317 0.002195 0.003835 0.005635 0.002962 41 H 0.002312 0.004167 -0.003395 -0.022906 0.002609 0.024666 42 H 0.015601 -0.016783 0.170588 0.118606 0.002084 0.020141 43 H -0.025911 -0.093176 -0.108823 -0.066506 0.052181 -0.059860 25 26 27 28 29 30 1 S 0.440563 -0.616168 -0.316641 -0.042124 0.124845 0.760799 2 F 0.000002 0.000001 0.000000 0.000000 -0.000000 -0.000003 3 F -0.000350 0.000031 0.000007 -0.000003 -0.000060 0.000148 4 O -0.000208 -0.003297 -0.000106 0.000005 0.000549 0.004389 5 H 0.007609 0.008177 0.000955 -0.000120 -0.001917 -0.008254 6 N 0.000003 0.000001 -0.000000 0.000000 -0.000001 -0.000007 7 N 0.000031 -0.000009 0.000002 0.000000 0.000002 0.000051 8 N -0.001125 -0.000389 0.000014 0.000005 0.000136 0.001485 9 N -0.429915 -0.251740 -0.054113 0.007227 0.194417 0.517271 10 N 0.044145 0.043796 -0.045351 0.948399 0.038617 0.004248 11 C 0.000024 0.000034 -0.000000 0.000001 -0.000000 -0.000008 12 C -0.000372 -0.000163 0.000006 0.000002 0.000096 0.000675 13 C -0.000737 -0.004592 -0.003187 -0.000168 0.001441 -0.011431 14 C -0.158576 -0.092596 0.046475 -0.010166 0.045758 0.035895 15 C 0.056966 0.043718 0.004901 0.000278 0.000953 -0.013866 16 C -0.015757 -0.000088 0.001151 -0.000055 0.002947 -0.002089 17 C -0.006913 -0.000883 0.000139 -0.000139 0.000904 -0.002259 18 C 0.003124 0.000876 0.000039 0.000085 -0.000616 -0.000417 19 C -0.012175 -0.003682 0.000063 0.000076 0.004447 0.013543 20 C 0.023762 -0.002723 -0.001446 0.002287 -0.010478 0.027037 21 C -0.005766 0.290187 0.027314 -0.027474 0.090424 -0.421956 22 C -0.414894 -2.038684 0.657121 -0.106931 -0.298728 0.123827 23 C -1.041744 1.081840 -0.436669 -0.223699 0.251696 -2.581936 24 C 1.013250 -0.384208 0.084190 -0.817375 0.120754 0.156346 25 C 10.059922 1.281315 -2.818238 0.508376 -1.799029 0.533346 26 C 1.281315 10.077170 -0.541325 0.905537 -1.013018 -0.922847 27 C -2.818238 -0.541325 11.964611 -1.126394 -2.113194 -0.532521 28 C 0.508376 0.905537 -1.126394 16.222238 0.001974 0.002279 29 C -1.799029 -1.013018 -2.113194 0.001974 12.225623 -1.213087 30 C 0.533346 -0.922847 -0.532521 0.002279 -1.213087 9.755136 31 C -2.117514 -1.760238 1.615055 -12.330546 -0.497168 -0.293787 32 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000001 33 H 0.000204 -0.000008 0.000002 -0.000001 -0.000011 0.000021 34 H -0.001221 -0.000647 -0.000096 0.000043 0.000098 0.001036 35 H 0.000066 0.000016 0.000002 0.000001 -0.000016 -0.000036 36 H 0.058759 0.007234 0.005770 -0.001015 -0.039251 -0.026870 37 H -0.089086 -0.003755 0.047849 0.000639 -0.004538 -0.080391 38 H -0.038336 0.529197 0.010320 -0.001648 -0.049157 0.015712 39 H 0.072595 -0.030233 0.256966 -0.003034 0.084374 0.011166 40 H 0.047396 0.028115 0.055356 -0.034227 0.299440 -0.027894 41 H -0.080745 -0.014713 -0.036861 -0.044898 0.054704 0.431548 42 H -0.000595 0.000330 -0.000271 -0.000091 -0.000348 -0.001760 43 H -0.002640 0.000314 0.000506 -0.000116 0.000348 -0.003320 31 32 33 34 35 36 1 S -0.022056 0.000136 0.002377 0.019279 -0.000084 0.023871 2 F 0.000000 -0.000107 -0.000074 -0.026501 -0.005143 -0.000306 3 F -0.000000 -0.000040 -0.000196 0.000100 0.004313 0.017677 4 O 0.000002 -0.000217 -0.001986 0.012833 -0.000551 0.025265 5 H -0.000009 0.000261 -0.000075 -0.041967 0.000252 0.008299 6 N -0.000000 -0.070414 -0.051827 0.002933 -0.000206 -0.000870 7 N 0.000000 -0.076144 0.006537 0.004100 0.001698 -0.000915 8 N -0.000000 0.013204 -0.081835 0.015784 -0.000569 -0.002508 9 N -0.003404 -0.000001 -0.000440 0.001102 0.000070 -0.071711 10 N -0.767988 -0.000000 -0.000000 -0.000000 -0.000000 0.000008 11 C 0.000000 0.437671 0.024740 0.009065 0.000586 0.000607 12 C 0.000000 0.021242 0.423720 -0.014993 0.000061 -0.002762 13 C 0.000086 0.012544 0.002341 -0.095779 -0.002823 -0.029426 14 C -0.000334 -0.005825 0.004383 -0.125530 -0.010210 -0.222008 15 C -0.000255 0.001042 0.020320 -0.163760 -0.006968 -0.078018 16 C 0.000041 -0.000186 -0.011040 0.497848 -0.081350 -0.015048 17 C 0.000002 -0.006106 -0.013951 -0.035616 -0.316761 -0.027315 18 C 0.000000 -0.004526 0.000585 -0.088774 0.654704 0.004070 19 C -0.000007 0.004487 -0.003055 0.058682 -0.229059 0.130997 20 C -0.000009 -0.003443 0.010474 0.106059 0.193629 0.180024 21 C -0.003746 0.001109 0.011119 0.062427 -0.003367 0.247805 22 C 0.051713 0.000744 -0.000940 0.041360 -0.003442 0.100522 23 C -0.018368 0.000034 -0.002791 0.001761 0.000083 -0.029921 24 C 0.356168 0.000034 0.001560 -0.009430 -0.000156 -0.092663 25 C -2.117514 0.000001 0.000204 -0.001221 0.000066 0.058759 26 C -1.760238 0.000000 -0.000008 -0.000647 0.000016 0.007234 27 C 1.615055 -0.000000 0.000002 -0.000096 0.000002 0.005770 28 C -12.330546 0.000000 -0.000001 0.000043 0.000001 -0.001015 29 C -0.497168 0.000000 -0.000011 0.000098 -0.000016 -0.039251 30 C -0.293787 0.000001 0.000021 0.001036 -0.000036 -0.026870 31 C 23.724489 0.000000 0.000000 0.000002 -0.000000 -0.001028 32 H 0.000000 0.471102 0.000512 -0.000465 -0.000190 0.000216 33 H 0.000000 0.000512 0.461069 -0.002787 -0.000027 -0.000145 34 H 0.000002 -0.000465 -0.002787 0.581569 -0.003232 -0.006885 35 H -0.000000 -0.000190 -0.000027 -0.003232 0.586179 0.000168 36 H -0.001028 0.000216 -0.000145 -0.006885 0.000168 0.563268 37 H 0.003341 -0.000000 -0.000250 0.000652 -0.000002 0.000972 38 H 0.040514 0.000000 0.000020 -0.000070 0.000000 -0.000412 39 H -0.133145 -0.000000 -0.000000 -0.000000 -0.000000 0.000027 40 H -0.088102 -0.000000 -0.000000 -0.000004 0.000000 0.000896 41 H 0.036753 0.000000 0.000007 0.000106 -0.000018 -0.010685 42 H 0.000013 -0.000860 0.001764 0.007598 -0.000988 -0.030043 43 H 0.000011 0.000535 -0.009350 -0.004961 0.000254 -0.002388 37 38 39 40 41 42 1 S -0.263968 0.052418 -0.001540 -0.000867 0.008207 -0.011596 2 F 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000085 3 F -0.000002 0.000003 -0.000000 0.000002 -0.000014 -0.026027 4 O -0.000812 0.000058 0.000001 0.000001 0.000039 0.001409 5 H -0.002525 0.000477 -0.000002 0.000014 -0.000157 -0.005009 6 N 0.000003 -0.000000 -0.000000 -0.000000 0.000002 0.008023 7 N 0.000034 -0.000004 0.000000 0.000000 -0.000010 0.008754 8 N 0.000168 -0.000031 0.000000 -0.000002 0.000129 -0.046535 9 N -0.013988 0.005496 -0.000098 -0.000549 0.008595 -0.006908 10 N 0.000028 -0.000591 0.001663 0.001484 -0.000663 -0.000000 11 C 0.000032 0.000000 -0.000000 -0.000000 0.000002 0.003714 12 C -0.000086 -0.000005 0.000000 -0.000000 0.000004 -0.016352 13 C -0.007276 0.001476 -0.000038 0.000058 0.000162 0.275592 14 C 0.005080 -0.004220 0.000400 0.000903 -0.009852 -0.046930 15 C -0.009184 0.001138 -0.000030 0.000290 -0.006389 -0.130879 16 C 0.004581 -0.000696 0.000011 0.000014 -0.000609 0.004150 17 C 0.001102 -0.000160 0.000002 0.000021 -0.000772 0.018634 18 C -0.000127 0.000026 -0.000001 -0.000012 0.000008 -0.009702 19 C 0.000545 -0.000180 0.000007 -0.000129 0.002312 0.015601 20 C 0.001003 -0.000076 -0.000003 -0.000317 0.004167 -0.016783 21 C 0.004339 0.005177 -0.000225 0.002195 -0.003395 0.170588 22 C 0.190380 -0.096353 0.009111 0.003835 -0.022906 0.118606 23 C 0.660222 -0.078372 0.016976 0.005635 0.002609 0.002084 24 C -0.271911 0.005842 0.006270 0.002962 0.024666 0.020141 25 C -0.089086 -0.038336 0.072595 0.047396 -0.080745 -0.000595 26 C -0.003755 0.529197 -0.030233 0.028115 -0.014713 0.000330 27 C 0.047849 0.010320 0.256966 0.055356 -0.036861 -0.000271 28 C 0.000639 -0.001648 -0.003034 -0.034227 -0.044898 -0.000091 29 C -0.004538 -0.049157 0.084374 0.299440 0.054704 -0.000348 30 C -0.080391 0.015712 0.011166 -0.027894 0.431548 -0.001760 31 C 0.003341 0.040514 -0.133145 -0.088102 0.036753 0.000013 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000860 33 H -0.000250 0.000020 -0.000000 -0.000000 0.000007 0.001764 34 H 0.000652 -0.000070 -0.000000 -0.000004 0.000106 0.007598 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.000988 36 H 0.000972 -0.000412 0.000027 0.000896 -0.010685 -0.030043 37 H 0.434290 -0.037423 0.005795 -0.000408 0.001975 0.000074 38 H -0.037423 0.581138 -0.036570 0.003641 -0.006887 -0.000027 39 H 0.005795 -0.036570 0.490174 -0.003790 0.003531 0.000000 40 H -0.000408 0.003641 -0.003790 0.487387 -0.025903 -0.000017 41 H 0.001975 -0.006887 0.003531 -0.025903 0.495609 0.000500 42 H 0.000074 -0.000027 0.000000 -0.000017 0.000500 0.475478 43 H 0.000113 0.000172 -0.000006 0.000040 -0.000710 -0.028529 43 1 S -0.045047 2 F 0.000010 3 F 0.009237 4 O 0.004726 5 H 0.005046 6 N -0.000127 7 N -0.007198 8 N -0.012498 9 N 0.005654 10 N 0.000000 11 C -0.004469 12 C -0.001106 13 C 0.477725 14 C 0.121369 15 C -0.025043 16 C 0.025410 17 C 0.022482 18 C -0.001089 19 C -0.025911 20 C -0.093176 21 C -0.108823 22 C -0.066506 23 C 0.052181 24 C -0.059860 25 C -0.002640 26 C 0.000314 27 C 0.000506 28 C -0.000116 29 C 0.000348 30 C -0.003320 31 C 0.000011 32 H 0.000535 33 H -0.009350 34 H -0.004961 35 H 0.000254 36 H -0.002388 37 H 0.000113 38 H 0.000172 39 H -0.000006 40 H 0.000040 41 H -0.000710 42 H -0.028529 43 H 0.499984 Mulliken charges: 1 1 S -0.425957 2 F -0.197588 3 F -0.128283 4 O -0.176565 5 H 0.264619 6 N -0.233310 7 N -0.139283 8 N 0.128608 9 N 0.295826 10 N -0.236691 11 C -0.109335 12 C 0.043478 13 C -0.688567 14 C 0.871521 15 C 1.331773 16 C -0.162444 17 C -0.578666 18 C 0.093926 19 C -0.632988 20 C -0.957289 21 C -0.469517 22 C 0.191331 23 C 0.786278 24 C -0.893532 25 C 0.884475 26 C -0.611883 27 C -0.752402 28 C 2.170771 29 C -0.503931 30 C -0.251220 31 C -1.790483 32 H 0.203648 33 H 0.209037 34 H 0.198279 35 H 0.223114 36 H 0.315738 37 H 0.422514 38 H 0.098390 39 H 0.249646 40 H 0.242537 41 H 0.190554 42 H 0.247112 43 H 0.276756 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.425957 2 F -0.197588 3 F -0.128283 4 O 0.088053 6 N -0.233310 7 N -0.139283 8 N 0.128608 9 N 0.295826 10 N -0.236691 11 C 0.094313 12 C 0.252515 13 C -0.164698 14 C 0.871521 15 C 1.331773 16 C 0.035835 17 C -0.578666 18 C 0.317040 19 C -0.632988 20 C -0.957289 21 C -0.153778 22 C 0.191331 23 C 1.208792 24 C -0.893532 25 C 0.884475 26 C -0.513493 27 C -0.502756 28 C 2.170771 29 C -0.261394 30 C -0.060665 31 C -1.790483 Electronic spatial extent (au): = 102066.6101 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9645 Y= -14.5443 Z= 13.1769 Tot= 19.6493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.2332 YY= -409.9243 ZZ= -110.5575 XY= -12.5370 XZ= 51.6202 YZ= -11.3496 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.0052 YY= -173.6860 ZZ= 125.6808 XY= -12.5370 XZ= 51.6202 YZ= -11.3496 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1189.2542 YYY= -6971.7080 ZZZ= -4576.4206 XYY= -660.3009 XXY= -1455.1049 XXZ= -1149.7709 XZZ= 195.4594 YZZ= -1948.8865 YYZ= -2088.8483 XYZ= 244.4575 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8205.3235 YYYY= -97864.6026 ZZZZ= -107578.2091 XXXY= -8609.3301 XXXZ= -5484.1566 YYYX= -12305.6650 YYYZ= -40740.5010 ZZZX= 158.1524 ZZZY= -48899.6462 XXYY= -13102.1279 XXZZ= -12428.5890 YYZZ= -34442.2551 XXYZ= -9136.4728 YYXZ= -1053.6474 ZZXY= 626.1512 N-N= 2.788564502008D+03 E-N=-9.688663868017D+03 KE= 1.749225580006D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\24-Mar-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=acetonitrile)\\gaussian input\\0,1\S,2.1091401786,5.3514 351019,7.7095146193\F,-0.4047437924,7.4604466071,1.4037753554\F,2.9094 045487,10.1783297179,4.7887622666\O,2.6525742399,5.9268796786,5.019642 8759\H,1.7199388455,5.7261856249,4.8704246754\N,5.3277870365,6.0278994 159,1.7114536473\N,4.9629077974,8.100945311,2.5357982594\N,4.769465960 2,7.1617587277,3.5037049136\N,1.8494478709,7.7386606243,8.7442010907\N ,0.0002442579,9.1131084624,16.004141713\C,5.2938751078,7.3722018484,1. 4854689591\C,4.9916275893,5.9344708237,2.9873529529\C,4.3750298183,7.5 345164876,4.8485539346\C,2.8469175084,7.3295124457,5.1048678793\C,1.97 20399618,8.1161255501,4.0739399273\C,1.1420258625,7.4237625045,3.18301 58116\C,0.3973817567,8.1539253363,2.2716523831\C,0.406433587,9.5443123 6,2.2306292728\C,1.2467920554,10.2504450995,3.0921550549\C,1.999214492 2,9.5088242653,3.9620648889\C,2.4957120317,7.8475696431,6.4555472558\C ,2.1480210305,7.132591244,7.5768203917\C,1.7065431453,5.5143633646,9.3 309546812\C,1.6090338767,6.872543832,9.7260311841\C,1.2641479832,7.336 0499759,11.0819210009\C,1.129285627,6.4356400281,12.1493858802\C,0.804 4563479,6.8887897721,13.4197152257\C,0.6082054848,8.2593392158,13.6401 390978\C,0.7414065749,9.1688353208,12.5792773959\C,1.0675431466,8.7066 694157,11.3143863439\C,0.2720820523,8.7309937745,14.9474303367\H,5.523 8655858,7.8210813189,0.5310476667\H,4.9005197045,5.0298644394,3.566646 0619\H,1.0880647968,6.3443243609,3.1469037182\H,-0.2719670639,10.04298 01772,1.5419878263\H,2.5182425915,8.9229545707,6.5860184237\H,1.549053 7022,4.63754166,9.9409180537\H,1.2819972909,5.3741784913,12.0048623782 \H,0.7044040837,6.1877194361,14.238041562\H,0.5893260668,10.2267544165 ,12.7505394925\H,1.1700838319,9.405268916,10.4950556849\H,4.6491747709 ,8.5744965203,4.9966519542\H,4.9182916555,6.9117041132,5.5595979025\\V ersion=ES64L-G16RevA.03\HF=-1755.1340722\RMSD=6.263e-09\RMSF=8.551e-06 \Dipole=0.3794663,-5.7221565,5.1841731\Quadrupole=35.6906558,-129.1312 542,93.4405983,-9.3209745,38.3783175,-8.4381472\PG=C01 [X(C21H13F2N5O1 S1)]\\@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 20 hours 8 minutes 34.0 seconds. Elapsed time: 0 days 5 hours 2 minutes 28.4 seconds. File lengths (MBytes): RWF= 451 Int= 0 D2E= 0 Chk= 45 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 19:59:23 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-20410.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1091401786,5.3514351019,7.7095146193 F,0,-0.4047437924,7.4604466071,1.4037753554 F,0,2.9094045487,10.1783297179,4.7887622666 O,0,2.6525742399,5.9268796786,5.0196428759 H,0,1.7199388455,5.7261856249,4.8704246754 N,0,5.3277870365,6.0278994159,1.7114536473 N,0,4.9629077974,8.100945311,2.5357982594 N,0,4.7694659602,7.1617587277,3.5037049136 N,0,1.8494478709,7.7386606243,8.7442010907 N,0,0.0002442579,9.1131084624,16.004141713 C,0,5.2938751078,7.3722018484,1.4854689591 C,0,4.9916275893,5.9344708237,2.9873529529 C,0,4.3750298183,7.5345164876,4.8485539346 C,0,2.8469175084,7.3295124457,5.1048678793 C,0,1.9720399618,8.1161255501,4.0739399273 C,0,1.1420258625,7.4237625045,3.1830158116 C,0,0.3973817567,8.1539253363,2.2716523831 C,0,0.406433587,9.54431236,2.2306292728 C,0,1.2467920554,10.2504450995,3.0921550549 C,0,1.9992144922,9.5088242653,3.9620648889 C,0,2.4957120317,7.8475696431,6.4555472558 C,0,2.1480210305,7.132591244,7.5768203917 C,0,1.7065431453,5.5143633646,9.3309546812 C,0,1.6090338767,6.872543832,9.7260311841 C,0,1.2641479832,7.3360499759,11.0819210009 C,0,1.129285627,6.4356400281,12.1493858802 C,0,0.8044563479,6.8887897721,13.4197152257 C,0,0.6082054848,8.2593392158,13.6401390978 C,0,0.7414065749,9.1688353208,12.5792773959 C,0,1.0675431466,8.7066694157,11.3143863439 C,0,0.2720820523,8.7309937745,14.9474303367 H,0,5.5238655858,7.8210813189,0.5310476667 H,0,4.9005197045,5.0298644394,3.5666460619 H,0,1.0880647968,6.3443243609,3.1469037182 H,0,-0.2719670639,10.0429801772,1.5419878263 H,0,2.5182425915,8.9229545707,6.5860184237 H,0,1.5490537022,4.63754166,9.9409180537 H,0,1.2819972909,5.3741784913,12.0048623782 H,0,0.7044040837,6.1877194361,14.238041562 H,0,0.5893260668,10.2267544165,12.7505394925 H,0,1.1700838319,9.405268916,10.4950556849 H,0,4.6491747709,8.5744965203,4.9966519542 H,0,4.9182916555,6.9117041132,5.5595979025 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7865 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6786 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3702 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.4 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9656 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4186 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3636 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3227 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) 1.3499 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4502 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3488 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3311 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) 1.563 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0857 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0902 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5643 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4886 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4007 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3974 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.385 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.391 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3954 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0877 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3685 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3745 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0835 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4178 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0797 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4738 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.403 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.404 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) 1.402 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) 1.3856 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) 88.8652 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 110.311 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.8954 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.722 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.3666 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.3471 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.2845 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.7053 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.7379 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.4474 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.8133 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.278 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.8032 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.9186 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.5991 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7006 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 108.8106 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4971 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.7764 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.4166 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.7012 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.3948 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 111.4863 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 111.887 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 109.5002 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.9189 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1345 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.8904 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 116.9499 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.4595 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.9704 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.5184 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 117.691 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.4065 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.8787 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.4415 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.22 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.3105 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 116.7016 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 116.2283 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 118.2703 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 125.4691 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.2289 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.7275 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.0427 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.265 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.7816 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.8903 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 112.249 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.1243 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.6257 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 113.912 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 121.0772 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.0084 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.3736 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.4781 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.1482 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6353 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.9546 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.4088 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7402 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.1625 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0973 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.0863 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9424 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9713 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.745 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 120.0232 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.2318 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6449 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.4608 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 119.8941 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0405 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9972 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.4603 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.6799 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.1599 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.8252 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -161.0914 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -39.4269 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 80.604 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1135 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.681 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.1274 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) -179.9467 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.0317 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -179.5777 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) -0.0518 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.6271 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.1058 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) 179.9334 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 179.6049 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -0.5676 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.6576 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -21.4138 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -139.9268 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -78.7891 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 159.1396 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 40.6266 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.6497 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.6179 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5361 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9986 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.5142 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.4831 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.8405 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.0088 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.9939 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.3636 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -54.5004 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.4978 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 65.1448 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -1.3998 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.5166 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 116.0738 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.0429 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -124.0441 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.8391 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 6.2495 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -174.103 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -109.137 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.5105 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 129.4589 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -50.8936 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -179.0553 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.7136 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -0.8293 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 176.5124 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.9213 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.1899 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -175.2516 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.6373 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.7233 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.063 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.2614 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.525 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.4735 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.406 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.3422 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -174.7783 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.5646 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 176.4759 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 176.4362 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.4136 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.2517 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.8657 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.4008 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.4819 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.1736 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6145 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.4609 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) -0.02 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -174.1063 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 5.8037 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 6.4905 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -173.5995 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9844 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.3987 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0741 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5117 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.9427 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0982 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1453 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) -179.9898 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) 0.0292 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8709 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6253 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2748 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0637 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9431 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8365 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1568 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) -0.0066 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) 179.9791 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9867 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0276 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.1118 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9556 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8739 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0301 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 2.109140 5.351435 7.709515 2 9 0 -0.404744 7.460447 1.403775 3 9 0 2.909405 10.178330 4.788762 4 8 0 2.652574 5.926880 5.019643 5 1 0 1.719939 5.726186 4.870425 6 7 0 5.327787 6.027899 1.711454 7 7 0 4.962908 8.100945 2.535798 8 7 0 4.769466 7.161759 3.503705 9 7 0 1.849448 7.738661 8.744201 10 7 0 0.000244 9.113108 16.004142 11 6 0 5.293875 7.372202 1.485469 12 6 0 4.991628 5.934471 2.987353 13 6 0 4.375030 7.534516 4.848554 14 6 0 2.846918 7.329512 5.104868 15 6 0 1.972040 8.116126 4.073940 16 6 0 1.142026 7.423763 3.183016 17 6 0 0.397382 8.153925 2.271652 18 6 0 0.406434 9.544312 2.230629 19 6 0 1.246792 10.250445 3.092155 20 6 0 1.999214 9.508824 3.962065 21 6 0 2.495712 7.847570 6.455547 22 6 0 2.148021 7.132591 7.576820 23 6 0 1.706543 5.514363 9.330955 24 6 0 1.609034 6.872544 9.726031 25 6 0 1.264148 7.336050 11.081921 26 6 0 1.129286 6.435640 12.149386 27 6 0 0.804456 6.888790 13.419715 28 6 0 0.608205 8.259339 13.640139 29 6 0 0.741407 9.168835 12.579277 30 6 0 1.067543 8.706669 11.314386 31 6 0 0.272082 8.730994 14.947430 32 1 0 5.523866 7.821081 0.531048 33 1 0 4.900520 5.029864 3.566646 34 1 0 1.088065 6.344324 3.146904 35 1 0 -0.271967 10.042980 1.541988 36 1 0 2.518243 8.922955 6.586018 37 1 0 1.549054 4.637542 9.940918 38 1 0 1.281997 5.374178 12.004862 39 1 0 0.704404 6.187719 14.238042 40 1 0 0.589326 10.226754 12.750539 41 1 0 1.170084 9.405269 10.495056 42 1 0 4.649175 8.574497 4.996652 43 1 0 4.918292 6.911704 5.559598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.108438 0.000000 3 F 5.698257 5.461557 0.000000 4 O 2.803902 4.977300 4.265454 0.000000 5 H 2.890043 4.420361 4.609022 0.965584 0.000000 6 N 6.840616 5.916821 5.704776 4.255712 4.804862 7 N 6.516988 5.522988 3.688936 4.029105 4.648313 8 N 5.295606 5.592081 3.769735 2.881705 3.637088 9 N 2.614739 7.683790 4.766654 4.218992 4.367261 10 N 9.348715 14.699184 11.635405 11.740789 11.763854 11 C 7.277691 5.699888 4.946898 4.642824 5.190406 12 C 5.563045 5.827276 5.058761 3.098618 3.780647 13 C 4.252669 5.892217 3.023472 2.362334 3.212483 14 C 3.352803 4.928340 2.866982 1.418595 1.973753 15 C 4.569432 3.634391 2.375355 2.479975 2.531750 16 C 5.071395 2.357867 3.645503 2.809913 2.462336 17 C 6.352512 1.370229 4.091982 4.194887 3.794298 18 C 7.106167 2.384154 3.634678 5.090144 4.824097 19 C 6.787043 3.655446 2.376543 4.938082 4.884162 20 C 5.598156 4.064445 1.400040 3.791527 3.900188 21 C 2.820028 5.838057 2.895126 2.403222 2.759476 22 C 1.786515 6.688093 4.198749 2.871841 3.079904 23 C 1.678600 8.431189 6.620496 4.433120 4.465577 24 C 2.574921 8.582591 6.082418 4.912570 4.990326 25 C 4.003228 9.821771 7.098540 6.376888 6.432892 26 C 4.674192 10.902826 8.447208 7.308384 7.337266 27 C 6.055745 12.090152 9.473396 8.654596 8.676412 28 C 6.773553 12.304182 9.344780 9.161483 9.195690 29 C 6.337021 11.363279 8.149320 8.444579 8.499163 30 C 5.033649 10.096579 6.938444 7.061399 7.129765 31 C 8.196562 13.619948 10.594753 10.587293 10.614669 32 H 8.324055 6.003342 5.524505 5.655069 6.139107 33 H 5.005853 6.223468 5.653742 2.822959 3.507249 34 H 4.779732 2.552000 4.551107 2.475702 1.936978 35 H 8.106704 2.589635 4.547636 6.131012 5.803524 36 H 3.766346 6.126861 2.226905 3.383496 3.714819 37 H 2.408838 9.201572 7.687366 5.205680 5.188858 38 H 4.374322 10.935294 8.820455 7.139836 7.156529 39 H 6.730105 12.944823 10.491705 9.425618 9.433799 40 H 7.175688 11.721335 8.293070 9.083649 9.144923 41 H 5.007458 9.429411 6.015367 6.654105 6.743476 42 H 4.919301 6.300156 2.375352 3.316145 4.087693 43 H 3.866253 6.775447 3.911606 2.528815 3.479924 6 7 8 9 10 6 N 0.000000 7 N 2.260575 0.000000 8 N 2.193063 1.362474 0.000000 9 N 8.030261 6.954793 6.026784 0.000000 10 N 15.562203 14.389190 13.520879 7.616784 0.000000 11 C 1.363586 1.320529 2.095845 8.042858 15.551371 12 C 1.322744 2.213219 1.349893 6.802183 14.298756 13 C 3.608191 2.452607 1.450223 4.647183 12.086267 14 C 4.400474 3.416525 2.507600 3.795668 11.405215 15 C 4.604679 3.363243 3.010245 4.687094 12.133082 16 C 4.651293 3.934032 3.651001 5.614836 12.982250 17 C 5.398398 4.573468 4.649459 6.646415 13.771674 18 C 6.070784 4.789352 5.131602 6.911533 13.786246 19 C 6.032474 4.328903 4.703040 6.214329 13.021782 20 C 5.316153 3.577686 3.659659 5.101445 12.213275 21 C 5.817067 4.638500 3.788623 2.380642 9.950106 22 C 6.762676 5.854332 4.843872 1.348793 8.919369 23 C 8.451859 7.966710 6.786181 2.304821 7.771348 24 C 8.875585 8.028505 6.984935 1.331145 6.857332 25 C 10.297091 9.343559 8.351466 2.443278 5.383646 26 C 11.258068 10.482889 9.408824 3.716420 4.827288 27 C 12.581138 11.714166 10.682840 4.865667 3.503371 28 C 13.021033 11.928743 11.012178 5.077598 2.585933 29 C 12.206963 10.946823 10.130135 4.240397 3.504586 30 C 10.841670 9.623117 8.780531 2.855568 4.826813 31 C 14.424214 13.283426 12.395475 6.477103 1.156091 32 H 2.155761 2.100481 3.136960 8.998001 16.480181 33 H 2.149505 3.240074 2.136846 6.591941 13.977728 34 H 4.487303 4.298090 3.787905 5.818386 13.196897 35 H 6.892520 5.671250 6.129096 7.853799 14.494573 36 H 6.327422 4.801705 4.203626 2.550998 9.750770 37 H 9.161659 8.859197 7.627610 3.337560 7.693646 38 H 11.079261 10.518913 9.360959 4.067516 5.622875 39 H 13.353525 12.599118 11.519525 5.822270 3.488961 40 H 12.725754 11.313188 10.600553 4.881523 3.489004 41 H 10.288089 8.912719 8.177278 2.510898 5.639496 42 H 4.211674 2.525565 2.058929 4.751970 11.961082 43 H 3.969510 3.249561 2.076384 4.499262 11.752526 11 12 13 14 15 11 C 0.000000 12 C 2.100971 0.000000 13 C 3.490124 2.530693 0.000000 14 C 4.369150 3.321113 1.562962 0.000000 15 C 4.276470 3.880489 2.590879 1.564284 0.000000 16 C 4.485775 4.132276 3.638488 2.570808 1.400727 17 C 5.020441 5.152213 4.779725 3.834970 2.393578 18 C 5.400038 5.884521 5.161644 4.372934 2.808671 19 C 5.219637 5.715104 4.499675 3.891434 2.458700 20 C 4.642572 4.762416 3.213760 2.602691 1.397449 21 C 5.723405 4.681657 2.492442 1.488645 2.453244 22 C 6.859911 5.530353 3.544651 2.576390 3.642593 23 C 8.824520 7.156085 5.594082 4.738674 5.871615 24 C 9.040718 7.598138 5.646125 4.805864 5.798655 25 C 10.408261 9.021117 6.969350 6.183071 7.086708 26 C 11.486517 9.955486 8.065019 7.305785 8.291387 27 C 12.759890 11.281725 9.307565 8.573364 9.498059 28 C 13.056742 11.751649 9.591992 8.872839 9.663991 29 C 12.125405 10.978639 8.697028 7.980168 8.658142 30 C 10.781943 9.613689 7.356657 6.604609 7.320582 31 C 14.432225 13.158195 10.965995 10.269857 11.022736 32 H 1.079495 3.142612 4.476919 5.322361 5.025396 33 H 3.157938 1.078051 2.862291 3.445546 4.284664 34 H 4.637428 3.928262 3.887970 2.810299 2.186341 35 H 6.173723 6.831863 6.230598 5.457514 3.893471 36 H 6.010372 5.291414 2.897275 2.200203 2.694411 37 H 9.643478 7.866728 6.504673 5.684940 6.833805 38 H 11.434374 9.766819 8.089911 7.340452 8.419855 39 H 13.604938 12.042525 10.171029 9.450339 10.422793 40 H 12.537267 11.537927 9.166301 8.482159 9.036041 41 H 10.114923 9.111325 6.756802 6.014537 6.598163 42 H 3.766903 3.335310 1.085655 2.193132 2.868545 43 H 4.117238 2.752600 1.090235 2.161466 3.512579 16 17 18 19 20 16 C 0.000000 17 C 1.384997 0.000000 18 C 2.438210 1.391022 0.000000 19 C 2.830082 2.406266 1.395368 0.000000 20 C 2.385199 2.694274 2.352888 1.368534 0.000000 21 C 3.566727 4.690610 5.009386 4.318104 3.037060 22 C 4.516893 5.679143 6.118111 5.535833 4.328404 23 C 6.462324 7.649506 8.267127 7.846302 6.698235 24 C 6.582780 7.660144 8.047711 7.453170 6.350238 25 C 7.900336 8.890503 9.162830 8.504726 7.480215 26 C 9.020662 10.052751 10.419601 9.828529 8.788257 27 C 10.256226 11.227002 11.506775 10.869907 9.886313 28 C 10.504027 11.370930 11.483413 10.753244 9.857040 29 C 9.565328 10.363181 10.360874 9.561945 8.715161 30 C 8.232289 9.084365 9.146221 8.367823 7.454401 31 C 11.868745 12.689525 12.743491 11.991928 11.147478 32 H 5.137248 5.424143 5.660937 5.545668 5.200339 33 H 4.472605 5.631609 6.508609 6.389783 5.351169 34 H 1.081389 2.125503 3.397661 3.909728 3.392454 35 H 3.398919 2.132831 1.087715 2.180066 3.361601 36 H 3.965095 4.868594 4.880086 3.947898 2.738205 37 H 7.321061 8.515218 9.210349 8.860113 7.725201 38 H 9.057890 10.160950 10.662657 10.159506 9.071730 39 H 11.132516 12.130734 12.471305 11.875635 10.876671 40 H 9.984976 10.683658 10.543609 9.680765 8.929753 41 H 7.575822 8.353879 8.300797 7.451385 6.586209 42 H 4.112610 5.067568 5.156770 4.244069 2.994266 43 H 4.491161 5.726458 6.194314 5.542145 4.221156 21 22 23 24 25 21 C 0.000000 22 C 1.374531 0.000000 23 C 3.786107 2.427046 0.000000 24 C 3.526037 2.230973 1.417832 0.000000 25 C 4.814742 3.620547 2.565178 1.473846 0.000000 26 C 6.023327 4.736235 3.020849 2.508723 1.402999 27 C 7.230438 6.000335 4.406900 3.780332 2.424178 28 C 7.439798 6.356448 5.225927 4.271428 2.797714 29 C 6.505644 5.581167 4.983799 3.763874 2.423724 30 C 5.136734 4.196970 3.812236 2.485981 1.404027 31 C 8.822531 7.771739 6.629418 5.701253 4.227555 32 H 6.653579 7.843039 9.865661 10.038593 11.388651 33 H 4.697692 5.298982 6.607835 7.222698 8.661469 34 H 3.897222 4.622665 6.270075 6.620826 7.998689 35 H 6.051689 7.123616 9.224472 8.975990 10.034812 36 H 1.083505 2.079460 4.451070 3.858824 4.929925 37 H 4.832003 3.488982 1.079664 2.246110 2.943638 38 H 6.195617 4.842475 2.711028 2.746839 2.168197 39 H 8.156660 6.881038 5.053434 4.652481 3.404860 40 H 6.994409 6.226616 5.928606 4.630139 3.405267 41 H 4.527841 3.825901 4.096592 2.683053 2.152888 42 H 2.700778 3.871967 6.067098 5.874192 7.072670 43 H 2.747264 3.434003 5.146943 5.320892 6.635427 26 27 28 29 30 26 C 0.000000 27 C 1.387298 0.000000 28 C 2.412415 1.401965 0.000000 29 C 2.793853 2.430827 1.403693 0.000000 30 C 2.420457 2.793978 2.412513 1.385609 0.000000 31 C 3.719207 2.451745 1.429842 2.453593 3.719188 32 H 12.498702 13.757171 14.007286 13.032582 11.701430 33 H 9.479548 10.831265 11.416161 10.754386 9.393513 34 H 9.003040 10.291139 10.677337 9.852295 8.502286 35 H 11.291293 12.336451 12.260560 11.118130 9.953883 36 H 6.250359 7.333096 7.338205 6.255938 4.950633 37 H 2.878662 4.210056 5.261829 5.305267 4.321582 38 H 1.082085 2.126946 3.384121 3.875772 3.410021 39 H 2.145803 1.082205 2.158321 3.411733 3.876176 40 H 3.876273 3.411171 2.159275 1.082429 2.145201 41 H 3.399584 3.875562 3.394173 2.140945 1.081600 42 H 8.253843 9.411241 9.546655 8.551029 7.263561 43 H 7.616332 8.871618 9.256787 8.474486 7.153164 31 32 33 34 35 31 C 0.000000 32 H 15.370142 0.000000 33 H 12.831331 4.170649 0.000000 34 H 12.067081 5.357223 4.054479 0.000000 35 H 13.480474 6.288920 7.482325 4.255055 0.000000 36 H 8.659982 6.849129 5.472477 4.530149 5.872135 37 H 6.591826 10.699519 7.212322 7.020274 10.152680 38 H 4.576772 12.475143 9.187804 8.913037 11.562191 39 H 2.675515 14.621107 11.525046 11.098876 13.304365 40 H 2.676616 13.396004 11.399033 10.370720 11.243097 41 H 4.591807 10.988472 9.003509 7.960618 9.090853 42 H 10.872048 4.612412 3.830471 4.590941 6.189409 43 H 10.631485 5.145873 2.741075 4.562198 7.272198 36 37 38 39 40 36 H 0.000000 37 H 5.528060 0.000000 38 H 6.594390 2.207673 0.000000 39 H 8.326162 4.645617 2.445926 0.000000 40 H 6.589532 6.328851 4.958157 4.305776 0.000000 41 H 4.163020 4.814760 4.306011 4.957764 2.469681 42 H 2.681116 7.039612 8.408028 10.327691 8.907025 43 H 3.295285 5.976583 7.558310 9.674523 9.024364 41 42 43 41 H 0.000000 42 H 6.559474 0.000000 43 H 6.680245 1.776010 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): 0.3067974 0.0580179 0.0547798 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 2788.5645020081 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.42D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-20410.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1788. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2889 2746. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2869 1384. Error on total polarization charges = 0.02551 SCF Done: E(RB3LYP) = -1755.13407224 A.U. after 3 cycles NFock= 3 Conv=0.49D-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 0.13098701D+03 **** Warning!!: The smallest alpha delta epsilon is 0.31108093D-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= 35.6880, EpsInf= 1.8069) 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= 35.6880, EpsInf= 1.8069) 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= 2.72D+03 3.18D+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= 7.51D+02 4.81D+00. 129 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 8.46D+00 3.23D-01. 129 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 6.41D-02 2.09D-02. 129 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 2.41D-04 1.26D-03. 129 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 5.80D-07 5.64D-05. 82 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 9.98D-10 2.58D-06. 4 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 1.49D-12 1.01D-07. 3 vectors produced by pass 8 Test12= 6.97D-14 1.00D-09 XBig12= 6.66D-14 1.60D-08. 3 vectors produced by pass 9 Test12= 6.97D-14 1.00D-09 XBig12= 3.77D-14 1.33D-08. 3 vectors produced by pass 10 Test12= 6.97D-14 1.00D-09 XBig12= 1.21D-13 2.25D-08. 3 vectors produced by pass 11 Test12= 6.97D-14 1.00D-09 XBig12= 3.54D-14 1.55D-08. 3 vectors produced by pass 12 Test12= 6.97D-14 1.00D-09 XBig12= 7.14D-14 2.58D-08. 3 vectors produced by pass 13 Test12= 6.97D-14 1.00D-09 XBig12= 1.00D-14 5.55D-09. 3 vectors produced by pass 14 Test12= 6.97D-14 1.00D-09 XBig12= 7.57D-14 1.66D-08. 3 vectors produced by pass 15 Test12= 6.97D-14 1.00D-09 XBig12= 5.69D-14 1.46D-08. 3 vectors produced by pass 16 Test12= 6.97D-14 1.00D-09 XBig12= 4.75D-14 1.77D-08. 3 vectors produced by pass 17 Test12= 6.97D-14 1.00D-09 XBig12= 5.25D-14 1.27D-08. 3 vectors produced by pass 18 Test12= 6.97D-14 1.00D-09 XBig12= 2.18D-14 8.98D-09. 3 vectors produced by pass 19 Test12= 6.97D-14 1.00D-09 XBig12= 6.47D-14 2.09D-08. 3 vectors produced by pass 20 Test12= 6.97D-14 1.00D-09 XBig12= 2.81D-14 1.14D-08. 3 vectors produced by pass 21 Test12= 6.97D-14 1.00D-09 XBig12= 6.62D-14 1.58D-08. 3 vectors produced by pass 22 Test12= 6.97D-14 1.00D-09 XBig12= 4.78D-14 1.07D-08. 3 vectors produced by pass 23 Test12= 6.97D-14 1.00D-09 XBig12= 3.08D-14 9.75D-09. 3 vectors produced by pass 24 Test12= 6.97D-14 1.00D-09 XBig12= 3.91D-14 1.42D-08. 3 vectors produced by pass 25 Test12= 6.97D-14 1.00D-09 XBig12= 1.94D-14 1.05D-08. 3 vectors produced by pass 26 Test12= 6.97D-14 1.00D-09 XBig12= 8.69D-14 1.57D-08. 3 vectors produced by pass 27 Test12= 6.97D-14 1.00D-09 XBig12= 1.93D-14 7.54D-09. 3 vectors produced by pass 28 Test12= 6.97D-14 1.00D-09 XBig12= 6.32D-14 1.53D-08. 3 vectors produced by pass 29 Test12= 6.97D-14 1.00D-09 XBig12= 2.80D-14 1.05D-08. 3 vectors produced by pass 30 Test12= 6.97D-14 1.00D-09 XBig12= 6.46D-14 2.13D-08. 3 vectors produced by pass 31 Test12= 6.97D-14 1.00D-09 XBig12= 6.37D-14 1.58D-08. 3 vectors produced by pass 32 Test12= 6.97D-14 1.00D-09 XBig12= 3.94D-14 1.15D-08. 3 vectors produced by pass 33 Test12= 6.97D-14 1.00D-09 XBig12= 3.26D-14 1.22D-08. 3 vectors produced by pass 34 Test12= 6.97D-14 1.00D-09 XBig12= 1.72D-14 1.09D-08. 3 vectors produced by pass 35 Test12= 6.97D-14 1.00D-09 XBig12= 3.39D-14 1.07D-08. 3 vectors produced by pass 36 Test12= 6.97D-14 1.00D-09 XBig12= 6.52D-14 1.26D-08. 3 vectors produced by pass 37 Test12= 6.97D-14 1.00D-09 XBig12= 1.60D-14 7.02D-09. 3 vectors produced by pass 38 Test12= 6.97D-14 1.00D-09 XBig12= 4.80D-14 1.09D-08. 3 vectors produced by pass 39 Test12= 6.97D-14 1.00D-09 XBig12= 6.45D-14 1.44D-08. 3 vectors produced by pass 40 Test12= 6.97D-14 1.00D-09 XBig12= 4.08D-14 1.16D-08. 3 vectors produced by pass 41 Test12= 6.97D-14 1.00D-09 XBig12= 4.72D-14 1.36D-08. 3 vectors produced by pass 42 Test12= 6.97D-14 1.00D-09 XBig12= 5.32D-14 1.26D-08. 2 vectors produced by pass 43 Test12= 6.97D-14 1.00D-09 XBig12= 9.35D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 967 with 132 vectors. Isotropic polarizability for W= 0.000000 787.51 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 -- -88.94253 -24.69355 -24.68190 -19.17065 -14.41789 Alpha occ. eigenvalues -- -14.36775 -14.35404 -14.33530 -14.32241 -10.29899 Alpha occ. eigenvalues -- -10.28703 -10.27130 -10.27054 -10.26295 -10.25885 Alpha occ. eigenvalues -- -10.25282 -10.25218 -10.24682 -10.24057 -10.23527 Alpha occ. eigenvalues -- -10.23225 -10.22917 -10.21868 -10.21522 -10.21451 Alpha occ. eigenvalues -- -10.21225 -10.20786 -10.19501 -10.18316 -10.15132 Alpha occ. eigenvalues -- -8.02745 -5.98962 -5.98589 -5.98479 -1.22802 Alpha occ. eigenvalues -- -1.21170 -1.09886 -1.08225 -1.02166 -0.93718 Alpha occ. eigenvalues -- -0.92523 -0.90235 -0.88003 -0.86424 -0.86082 Alpha occ. eigenvalues -- -0.85368 -0.82162 -0.78929 -0.78715 -0.75884 Alpha occ. eigenvalues -- -0.74820 -0.73560 -0.68745 -0.67832 -0.64881 Alpha occ. eigenvalues -- -0.64653 -0.63098 -0.62103 -0.61873 -0.60883 Alpha occ. eigenvalues -- -0.59770 -0.58255 -0.56664 -0.56149 -0.54525 Alpha occ. eigenvalues -- -0.53537 -0.52899 -0.51912 -0.50986 -0.50579 Alpha occ. eigenvalues -- -0.49574 -0.48505 -0.47637 -0.47417 -0.47078 Alpha occ. eigenvalues -- -0.46989 -0.45810 -0.45605 -0.45045 -0.44668 Alpha occ. eigenvalues -- -0.44179 -0.43820 -0.43316 -0.42608 -0.42517 Alpha occ. eigenvalues -- -0.42111 -0.40622 -0.39817 -0.39255 -0.39015 Alpha occ. eigenvalues -- -0.38781 -0.38092 -0.37230 -0.36107 -0.35933 Alpha occ. eigenvalues -- -0.35063 -0.34307 -0.33903 -0.33188 -0.32880 Alpha occ. eigenvalues -- -0.30972 -0.30147 -0.29226 -0.28669 -0.27473 Alpha occ. eigenvalues -- -0.26506 -0.24722 -0.20374 Alpha virt. eigenvalues -- -0.17264 -0.09373 -0.04739 -0.03660 -0.02295 Alpha virt. eigenvalues -- -0.02084 -0.01795 -0.01212 -0.00599 -0.00433 Alpha virt. eigenvalues -- 0.00315 0.00518 0.00731 0.00884 0.01160 Alpha virt. eigenvalues -- 0.01335 0.01988 0.02181 0.02612 0.02898 Alpha virt. eigenvalues -- 0.03128 0.03450 0.03861 0.04030 0.04561 Alpha virt. eigenvalues -- 0.04716 0.04998 0.05264 0.05797 0.05939 Alpha virt. eigenvalues -- 0.06233 0.06401 0.06701 0.07068 0.07361 Alpha virt. eigenvalues -- 0.07594 0.07815 0.08144 0.08407 0.08532 Alpha virt. eigenvalues -- 0.08831 0.09377 0.09823 0.09854 0.10088 Alpha virt. eigenvalues -- 0.10459 0.10562 0.10646 0.10853 0.11342 Alpha virt. eigenvalues -- 0.11482 0.11679 0.12134 0.12250 0.12433 Alpha virt. eigenvalues -- 0.12582 0.12727 0.12907 0.13014 0.13084 Alpha virt. eigenvalues -- 0.13270 0.13523 0.13615 0.13839 0.13996 Alpha virt. eigenvalues -- 0.14152 0.14375 0.14541 0.14817 0.14886 Alpha virt. eigenvalues -- 0.15394 0.15631 0.15785 0.16037 0.16101 Alpha virt. eigenvalues -- 0.16514 0.16727 0.16923 0.17385 0.17529 Alpha virt. eigenvalues -- 0.17908 0.18235 0.18436 0.18522 0.18737 Alpha virt. eigenvalues -- 0.18813 0.19007 0.19296 0.19597 0.19799 Alpha virt. eigenvalues -- 0.19981 0.20310 0.20543 0.20670 0.21006 Alpha virt. eigenvalues -- 0.21166 0.21632 0.21849 0.22225 0.22452 Alpha virt. eigenvalues -- 0.22679 0.22709 0.22926 0.23303 0.23372 Alpha virt. eigenvalues -- 0.23745 0.23901 0.24021 0.24216 0.24427 Alpha virt. eigenvalues -- 0.24854 0.25010 0.25225 0.25702 0.25743 Alpha virt. eigenvalues -- 0.25876 0.26121 0.26377 0.26561 0.26864 Alpha virt. eigenvalues -- 0.27093 0.27306 0.27524 0.27957 0.28244 Alpha virt. eigenvalues -- 0.28462 0.28677 0.28869 0.29120 0.29354 Alpha virt. eigenvalues -- 0.29957 0.30021 0.30295 0.30438 0.30723 Alpha virt. eigenvalues -- 0.30990 0.31125 0.31331 0.31681 0.32114 Alpha virt. eigenvalues -- 0.32413 0.32746 0.33258 0.33382 0.33850 Alpha virt. eigenvalues -- 0.34173 0.34562 0.34711 0.34975 0.35224 Alpha virt. eigenvalues -- 0.35744 0.36073 0.36127 0.36673 0.36887 Alpha virt. eigenvalues -- 0.37144 0.37326 0.37921 0.38444 0.38878 Alpha virt. eigenvalues -- 0.38996 0.39780 0.40185 0.40489 0.40873 Alpha virt. eigenvalues -- 0.41497 0.41828 0.42148 0.42762 0.43182 Alpha virt. eigenvalues -- 0.43477 0.43781 0.44165 0.44441 0.45315 Alpha virt. eigenvalues -- 0.45570 0.45864 0.46788 0.47203 0.47820 Alpha virt. eigenvalues -- 0.48623 0.49010 0.49905 0.50493 0.51038 Alpha virt. eigenvalues -- 0.52195 0.52475 0.53010 0.53505 0.54269 Alpha virt. eigenvalues -- 0.54443 0.55267 0.56058 0.56519 0.57112 Alpha virt. eigenvalues -- 0.57175 0.57393 0.58722 0.59111 0.59550 Alpha virt. eigenvalues -- 0.59784 0.60191 0.60355 0.60693 0.61399 Alpha virt. eigenvalues -- 0.61620 0.62158 0.62394 0.62816 0.62894 Alpha virt. eigenvalues -- 0.63248 0.63685 0.64169 0.64416 0.64572 Alpha virt. eigenvalues -- 0.65164 0.65919 0.66384 0.66699 0.67401 Alpha virt. eigenvalues -- 0.67641 0.68032 0.68564 0.68805 0.69334 Alpha virt. eigenvalues -- 0.69645 0.70147 0.70699 0.70959 0.71204 Alpha virt. eigenvalues -- 0.71625 0.71982 0.72347 0.73122 0.74117 Alpha virt. eigenvalues -- 0.74391 0.74764 0.75106 0.75433 0.76438 Alpha virt. eigenvalues -- 0.76989 0.77159 0.77783 0.78118 0.78787 Alpha virt. eigenvalues -- 0.79363 0.79968 0.80168 0.80675 0.81338 Alpha virt. eigenvalues -- 0.81723 0.82523 0.82941 0.84020 0.84352 Alpha virt. eigenvalues -- 0.84835 0.85898 0.86901 0.87027 0.87506 Alpha virt. eigenvalues -- 0.88107 0.88236 0.88628 0.89100 0.89233 Alpha virt. eigenvalues -- 0.89911 0.90143 0.90570 0.90864 0.91599 Alpha virt. eigenvalues -- 0.92041 0.92848 0.93317 0.93793 0.94475 Alpha virt. eigenvalues -- 0.94962 0.95287 0.95430 0.95953 0.96574 Alpha virt. eigenvalues -- 0.96828 0.97182 0.97954 0.98239 0.98513 Alpha virt. eigenvalues -- 0.99652 1.00084 1.00680 1.00886 1.01812 Alpha virt. eigenvalues -- 1.02044 1.02662 1.03072 1.04189 1.04533 Alpha virt. eigenvalues -- 1.05028 1.05203 1.06090 1.06342 1.06792 Alpha virt. eigenvalues -- 1.07601 1.07989 1.08782 1.08918 1.11020 Alpha virt. eigenvalues -- 1.11273 1.12082 1.12918 1.13302 1.14180 Alpha virt. eigenvalues -- 1.14670 1.14889 1.16646 1.18612 1.19083 Alpha virt. eigenvalues -- 1.19703 1.20948 1.22620 1.23138 1.24020 Alpha virt. eigenvalues -- 1.26103 1.26635 1.27025 1.27591 1.28846 Alpha virt. eigenvalues -- 1.29344 1.31256 1.31317 1.31889 1.32663 Alpha virt. eigenvalues -- 1.34189 1.35292 1.36697 1.37484 1.38553 Alpha virt. eigenvalues -- 1.39715 1.40560 1.41397 1.44000 1.45160 Alpha virt. eigenvalues -- 1.45433 1.45895 1.46726 1.47016 1.47660 Alpha virt. eigenvalues -- 1.48466 1.48881 1.49083 1.50260 1.51146 Alpha virt. eigenvalues -- 1.51521 1.52590 1.52730 1.54039 1.54338 Alpha virt. eigenvalues -- 1.54497 1.55609 1.56702 1.57842 1.59226 Alpha virt. eigenvalues -- 1.59392 1.59406 1.60368 1.60797 1.61887 Alpha virt. eigenvalues -- 1.62331 1.63487 1.63795 1.63894 1.64776 Alpha virt. eigenvalues -- 1.65787 1.66518 1.66972 1.67851 1.68440 Alpha virt. eigenvalues -- 1.69022 1.69309 1.70392 1.71089 1.71984 Alpha virt. eigenvalues -- 1.72931 1.73341 1.73622 1.74003 1.74435 Alpha virt. eigenvalues -- 1.74670 1.75312 1.75646 1.76843 1.78470 Alpha virt. eigenvalues -- 1.79287 1.79907 1.80299 1.82245 1.83071 Alpha virt. eigenvalues -- 1.83209 1.83849 1.85600 1.86090 1.87688 Alpha virt. eigenvalues -- 1.88172 1.89856 1.89967 1.91891 1.92403 Alpha virt. eigenvalues -- 1.93180 1.93512 1.93793 1.94300 1.95150 Alpha virt. eigenvalues -- 1.95577 1.95828 1.96878 1.97739 1.98226 Alpha virt. eigenvalues -- 1.98970 1.99667 2.01329 2.02260 2.03209 Alpha virt. eigenvalues -- 2.04015 2.04185 2.06225 2.06481 2.07098 Alpha virt. eigenvalues -- 2.07505 2.07704 2.08294 2.08825 2.09583 Alpha virt. eigenvalues -- 2.10089 2.11175 2.11666 2.12977 2.14450 Alpha virt. eigenvalues -- 2.15416 2.18886 2.19868 2.21893 2.22356 Alpha virt. eigenvalues -- 2.23454 2.24929 2.25820 2.28188 2.28852 Alpha virt. eigenvalues -- 2.29616 2.29912 2.31059 2.31840 2.32076 Alpha virt. eigenvalues -- 2.33970 2.34855 2.37756 2.38810 2.38974 Alpha virt. eigenvalues -- 2.40874 2.41825 2.42325 2.43286 2.43980 Alpha virt. eigenvalues -- 2.45138 2.45761 2.47557 2.50480 2.52222 Alpha virt. eigenvalues -- 2.57007 2.58181 2.59096 2.59269 2.59536 Alpha virt. eigenvalues -- 2.60519 2.61007 2.61440 2.62476 2.63263 Alpha virt. eigenvalues -- 2.64569 2.66017 2.66448 2.67018 2.67191 Alpha virt. eigenvalues -- 2.68201 2.69012 2.69358 2.70956 2.71356 Alpha virt. eigenvalues -- 2.71428 2.72373 2.73640 2.73894 2.76042 Alpha virt. eigenvalues -- 2.76349 2.76733 2.78118 2.78393 2.79078 Alpha virt. eigenvalues -- 2.79243 2.79710 2.81031 2.82515 2.82873 Alpha virt. eigenvalues -- 2.83676 2.84930 2.85248 2.86625 2.87345 Alpha virt. eigenvalues -- 2.88484 2.88637 2.89531 2.90733 2.91884 Alpha virt. eigenvalues -- 2.92063 2.93042 2.95101 2.96414 2.96610 Alpha virt. eigenvalues -- 2.97039 2.98829 2.99518 3.01404 3.01773 Alpha virt. eigenvalues -- 3.04294 3.06240 3.06320 3.07027 3.07823 Alpha virt. eigenvalues -- 3.09708 3.10535 3.11529 3.11784 3.12719 Alpha virt. eigenvalues -- 3.13230 3.14895 3.17532 3.19028 3.19130 Alpha virt. eigenvalues -- 3.19637 3.20492 3.24105 3.25761 3.26552 Alpha virt. eigenvalues -- 3.31067 3.33604 3.35827 3.38679 3.41927 Alpha virt. eigenvalues -- 3.42183 3.45477 3.46970 3.50696 3.51422 Alpha virt. eigenvalues -- 3.53646 3.56595 3.56806 3.60763 3.63746 Alpha virt. eigenvalues -- 3.66256 3.66802 3.67085 3.71323 3.74694 Alpha virt. eigenvalues -- 3.78519 3.80300 3.81268 3.82950 3.84498 Alpha virt. eigenvalues -- 3.85661 3.86741 3.89246 3.89971 3.91277 Alpha virt. eigenvalues -- 3.93217 3.94766 3.95387 3.96644 3.96719 Alpha virt. eigenvalues -- 3.98900 3.99918 4.01695 4.04034 4.05190 Alpha virt. eigenvalues -- 4.07797 4.10788 4.12204 4.13281 4.14469 Alpha virt. eigenvalues -- 4.17351 4.19272 4.23415 4.28792 4.42171 Alpha virt. eigenvalues -- 4.46837 4.55163 4.60195 4.63789 4.80077 Alpha virt. eigenvalues -- 4.81563 4.81873 4.84717 4.86570 5.06959 Alpha virt. eigenvalues -- 5.11489 5.19976 5.42957 5.44824 5.69949 Alpha virt. eigenvalues -- 6.34377 6.41515 6.45219 6.52633 6.68488 Alpha virt. eigenvalues -- 6.78015 8.01474 17.24798 17.48349 17.51608 Alpha virt. eigenvalues -- 23.51136 23.57585 23.68803 23.75973 23.79247 Alpha virt. eigenvalues -- 23.86533 23.87298 23.90840 23.92473 23.93204 Alpha virt. eigenvalues -- 23.93342 23.94322 23.97959 24.00305 24.05786 Alpha virt. eigenvalues -- 24.06371 24.08478 24.09278 24.15181 24.16494 Alpha virt. eigenvalues -- 24.44237 35.47019 35.52969 35.62342 35.67648 Alpha virt. eigenvalues -- 35.87620 49.95854 66.80183 66.84584 189.19268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.136202 -0.000242 -0.001169 0.094306 -0.102431 -0.001991 2 F -0.000242 9.199731 0.000458 -0.000117 0.002269 0.000191 3 F -0.001169 0.000458 9.140711 -0.002317 -0.001289 -0.000163 4 O 0.094306 -0.000117 -0.002317 7.922615 0.200919 0.003438 5 H -0.102431 0.002269 -0.001289 0.200919 0.547665 -0.000722 6 N -0.001991 0.000191 -0.000163 0.003438 -0.000722 6.681393 7 N 0.008830 0.000314 -0.007748 0.014962 -0.010419 -0.031364 8 N 0.048708 -0.000503 0.000907 0.070340 -0.046245 -0.003105 9 N 0.191226 -0.000001 -0.002602 0.001075 -0.004326 -0.000103 10 N 0.000027 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C -0.000946 -0.001033 -0.000138 -0.004376 0.000788 0.271876 12 C 0.014883 -0.001296 -0.000004 -0.003222 0.003266 0.355273 13 C -0.248972 0.000363 0.032760 -0.427871 0.246966 0.019078 14 C -0.201333 0.016230 -0.195977 0.600263 -0.007020 0.051102 15 C 0.226640 -0.046593 -0.740623 0.033153 -0.062747 -0.037867 16 C -0.053870 -0.253267 -0.000820 0.106493 -0.107544 -0.008131 17 C -0.096954 0.476223 -0.040486 0.051283 -0.030498 0.012129 18 C -0.010675 -0.169612 0.118711 -0.004054 0.019223 -0.003497 19 C 0.082879 -0.007375 -0.397013 0.083283 -0.051036 0.003941 20 C 0.229976 0.008987 0.972056 0.046920 -0.056981 -0.008386 21 C -0.548821 0.004684 0.152679 -0.108366 0.010404 0.023309 22 C -1.730403 0.000191 0.101684 -0.462632 0.120828 0.019115 23 C -5.468382 0.000041 0.001221 0.004274 0.026232 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0.170588 22 C 0.190380 -0.096353 0.009111 0.003835 -0.022906 0.118606 23 C 0.660222 -0.078372 0.016976 0.005635 0.002609 0.002084 24 C -0.271911 0.005842 0.006270 0.002962 0.024666 0.020141 25 C -0.089086 -0.038336 0.072595 0.047396 -0.080745 -0.000595 26 C -0.003755 0.529197 -0.030233 0.028115 -0.014713 0.000330 27 C 0.047849 0.010320 0.256966 0.055356 -0.036861 -0.000271 28 C 0.000639 -0.001648 -0.003034 -0.034227 -0.044898 -0.000091 29 C -0.004538 -0.049157 0.084374 0.299440 0.054704 -0.000348 30 C -0.080391 0.015712 0.011166 -0.027894 0.431548 -0.001760 31 C 0.003341 0.040514 -0.133145 -0.088102 0.036753 0.000013 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000860 33 H -0.000250 0.000020 -0.000000 -0.000000 0.000007 0.001764 34 H 0.000652 -0.000070 -0.000000 -0.000004 0.000106 0.007598 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.000988 36 H 0.000972 -0.000412 0.000027 0.000896 -0.010685 -0.030043 37 H 0.434290 -0.037423 0.005795 -0.000408 0.001975 0.000074 38 H -0.037423 0.581138 -0.036570 0.003641 -0.006887 -0.000027 39 H 0.005795 -0.036570 0.490174 -0.003790 0.003531 0.000000 40 H -0.000408 0.003641 -0.003790 0.487387 -0.025903 -0.000017 41 H 0.001975 -0.006887 0.003531 -0.025903 0.495609 0.000500 42 H 0.000074 -0.000027 0.000000 -0.000017 0.000500 0.475478 43 H 0.000113 0.000172 -0.000006 0.000040 -0.000710 -0.028529 43 1 S -0.045047 2 F 0.000010 3 F 0.009237 4 O 0.004726 5 H 0.005046 6 N -0.000127 7 N -0.007198 8 N -0.012498 9 N 0.005654 10 N 0.000000 11 C -0.004469 12 C -0.001106 13 C 0.477725 14 C 0.121369 15 C -0.025043 16 C 0.025410 17 C 0.022482 18 C -0.001089 19 C -0.025911 20 C -0.093176 21 C -0.108823 22 C -0.066506 23 C 0.052181 24 C -0.059860 25 C -0.002640 26 C 0.000314 27 C 0.000506 28 C -0.000116 29 C 0.000348 30 C -0.003320 31 C 0.000011 32 H 0.000535 33 H -0.009350 34 H -0.004961 35 H 0.000254 36 H -0.002388 37 H 0.000113 38 H 0.000172 39 H -0.000006 40 H 0.000040 41 H -0.000710 42 H -0.028529 43 H 0.499984 Mulliken charges: 1 1 S -0.425957 2 F -0.197588 3 F -0.128283 4 O -0.176565 5 H 0.264619 6 N -0.233310 7 N -0.139283 8 N 0.128608 9 N 0.295826 10 N -0.236691 11 C -0.109335 12 C 0.043478 13 C -0.688567 14 C 0.871521 15 C 1.331773 16 C -0.162444 17 C -0.578666 18 C 0.093926 19 C -0.632988 20 C -0.957289 21 C -0.469517 22 C 0.191331 23 C 0.786278 24 C -0.893533 25 C 0.884475 26 C -0.611883 27 C -0.752402 28 C 2.170771 29 C -0.503931 30 C -0.251220 31 C -1.790483 32 H 0.203648 33 H 0.209037 34 H 0.198279 35 H 0.223114 36 H 0.315738 37 H 0.422514 38 H 0.098390 39 H 0.249646 40 H 0.242537 41 H 0.190554 42 H 0.247112 43 H 0.276756 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.425957 2 F -0.197588 3 F -0.128283 4 O 0.088053 6 N -0.233310 7 N -0.139283 8 N 0.128608 9 N 0.295826 10 N -0.236691 11 C 0.094313 12 C 0.252515 13 C -0.164698 14 C 0.871521 15 C 1.331773 16 C 0.035835 17 C -0.578666 18 C 0.317040 19 C -0.632988 20 C -0.957289 21 C -0.153778 22 C 0.191331 23 C 1.208792 24 C -0.893533 25 C 0.884475 26 C -0.513493 27 C -0.502756 28 C 2.170771 29 C -0.261394 30 C -0.060665 31 C -1.790483 APT charges: 1 1 S 0.791642 2 F -0.914794 3 F -0.425942 4 O -0.566143 5 H 0.250529 6 N -0.661926 7 N -0.336097 8 N -0.446569 9 N 0.297855 10 N -0.684400 11 C 0.308999 12 C 0.476394 13 C 0.662827 14 C -0.216879 15 C 0.574701 16 C -0.293265 17 C 0.905130 18 C 0.716996 19 C -1.281733 20 C 0.141340 21 C 1.025111 22 C -0.423951 23 C -0.780299 24 C -0.298094 25 C 0.068253 26 C -0.141034 27 C 0.037290 28 C -0.053373 29 C -0.076794 30 C -0.202134 31 C 0.577131 32 H 0.088705 33 H 0.128218 34 H 0.120184 35 H -0.080881 36 H 0.098952 37 H 0.205255 38 H 0.107160 39 H 0.066192 40 H 0.072280 41 H 0.111968 42 H 0.059546 43 H -0.008351 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.791642 2 F -0.914794 3 F -0.425942 4 O -0.315614 6 N -0.661926 7 N -0.336097 8 N -0.446569 9 N 0.297855 10 N -0.684400 11 C 0.397704 12 C 0.604612 13 C 0.714022 14 C -0.216879 15 C 0.574701 16 C -0.173081 17 C 0.905130 18 C 0.636115 19 C -1.281733 20 C 0.141340 21 C 1.124064 22 C -0.423951 23 C -0.575044 24 C -0.298094 25 C 0.068253 26 C -0.033873 27 C 0.103482 28 C -0.053373 29 C -0.004514 30 C -0.090166 31 C 0.577131 Electronic spatial extent (au): = 102066.6101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9645 Y= -14.5443 Z= 13.1768 Tot= 19.6493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.2332 YY= -409.9242 ZZ= -110.5576 XY= -12.5370 XZ= 51.6201 YZ= -11.3496 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.0052 YY= -173.6859 ZZ= 125.6807 XY= -12.5370 XZ= 51.6201 YZ= -11.3496 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1189.2542 YYY= -6971.7071 ZZZ= -4576.4215 XYY= -660.3008 XXY= -1455.1048 XXZ= -1149.7709 XZZ= 195.4594 YZZ= -1948.8870 YYZ= -2088.8483 XYZ= 244.4575 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8205.3236 YYYY= -97864.5927 ZZZZ= -107578.2211 XXXY= -8609.3301 XXXZ= -5484.1566 YYYX= -12305.6638 YYYZ= -40740.4999 ZZZX= 158.1525 ZZZY= -48899.6531 XXYY= -13102.1278 XXZZ= -12428.5891 YYZZ= -34442.2583 XXYZ= -9136.4728 YYXZ= -1053.6469 ZZXY= 626.1514 N-N= 2.788564502008D+03 E-N=-9.688663867399D+03 KE= 1.749225579796D+03 Exact polarizability: 306.202 -75.180 689.626 23.865-412.4561366.688 Approx polarizability: 371.483-157.7291182.913 144.905-889.4841954.935 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 --- -3.1011 0.0007 0.0009 0.0011 1.4468 6.8392 Low frequencies --- 13.8576 20.9921 27.8678 Diagonal vibrational polarizability: 415.3792759 301.6031756 597.9835669 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 -- 13.6880 20.7912 27.7873 Red. masses -- 9.4446 4.1809 7.6771 Frc consts -- 0.0010 0.0011 0.0035 IR Inten -- 1.5630 0.1480 5.8341 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.02 0.01 -0.05 -0.01 -0.01 0.17 0.06 0.03 2 9 -0.19 0.03 0.26 0.01 -0.07 -0.00 0.05 0.03 -0.09 3 9 0.15 -0.03 -0.02 -0.04 -0.00 -0.00 -0.07 0.07 -0.01 4 8 0.11 -0.02 0.00 0.04 -0.01 0.00 -0.07 0.07 0.01 5 1 0.11 -0.02 0.02 0.04 -0.02 -0.02 -0.08 0.08 0.06 6 7 -0.07 0.00 -0.14 0.05 0.06 0.00 -0.06 -0.18 0.09 7 7 -0.03 -0.00 -0.10 0.00 0.05 0.01 -0.09 -0.12 -0.07 8 7 0.03 -0.01 -0.10 0.02 0.04 0.01 -0.05 -0.05 0.01 9 7 0.12 -0.01 0.00 -0.01 -0.01 -0.00 0.04 0.05 0.02 10 7 -0.25 0.04 -0.10 0.07 0.02 0.01 -0.20 -0.12 0.01 11 6 -0.09 0.01 -0.13 0.02 0.06 0.01 -0.09 -0.20 -0.02 12 6 -0.00 -0.01 -0.12 0.05 0.05 0.00 -0.04 -0.09 0.10 13 6 0.10 -0.02 -0.07 0.01 0.03 0.01 -0.05 0.04 -0.02 14 6 0.11 -0.02 0.00 0.01 -0.00 0.00 -0.05 0.07 -0.01 15 6 0.05 -0.01 0.06 -0.00 -0.02 0.00 -0.04 0.06 -0.02 16 6 -0.04 0.00 0.13 0.01 -0.04 0.00 -0.01 0.05 -0.04 17 6 -0.10 0.02 0.19 -0.00 -0.05 -0.00 0.02 0.04 -0.07 18 6 -0.08 0.02 0.19 -0.03 -0.05 -0.00 0.01 0.04 -0.08 19 6 0.01 0.00 0.12 -0.04 -0.03 -0.00 -0.02 0.05 -0.06 20 6 0.07 -0.01 0.06 -0.03 -0.02 -0.00 -0.04 0.06 -0.03 21 6 0.16 -0.02 0.01 0.00 -0.01 0.00 -0.03 0.07 -0.00 22 6 0.13 -0.02 0.01 -0.01 -0.01 -0.00 0.05 0.06 0.02 23 6 0.04 -0.01 -0.00 -0.07 -0.01 -0.02 0.20 0.04 0.03 24 6 0.06 -0.00 -0.01 -0.04 -0.00 -0.01 0.11 0.04 0.03 25 6 0.01 0.01 -0.02 -0.02 -0.00 -0.01 0.09 0.01 0.03 26 6 -0.09 0.01 -0.03 -0.23 -0.02 -0.05 -0.05 -0.02 -0.01 27 6 -0.15 0.02 -0.05 -0.21 -0.02 -0.05 -0.11 -0.06 -0.02 28 6 -0.12 0.02 -0.06 0.03 0.01 0.00 -0.04 -0.05 0.02 29 6 -0.01 0.02 -0.05 0.24 0.03 0.05 0.11 -0.02 0.07 30 6 0.05 0.01 -0.03 0.22 0.02 0.04 0.17 0.01 0.08 31 6 -0.19 0.03 -0.08 0.05 0.01 0.01 -0.12 -0.09 0.01 32 1 -0.14 0.01 -0.14 0.02 0.07 0.01 -0.11 -0.27 -0.06 33 1 0.03 -0.01 -0.13 0.07 0.04 -0.00 -0.01 -0.04 0.18 34 1 -0.06 0.00 0.13 0.03 -0.04 -0.00 0.01 0.05 -0.04 35 1 -0.13 0.03 0.26 -0.04 -0.06 0.00 0.04 0.03 -0.11 36 1 0.20 -0.03 0.02 0.01 -0.01 0.00 -0.09 0.08 -0.02 37 1 0.00 -0.00 -0.01 -0.09 -0.01 -0.02 0.29 0.03 0.04 38 1 -0.12 0.00 -0.03 -0.42 -0.04 -0.09 -0.12 -0.03 -0.05 39 1 -0.23 0.02 -0.06 -0.38 -0.03 -0.08 -0.23 -0.08 -0.06 40 1 0.02 0.03 -0.06 0.43 0.05 0.09 0.18 -0.01 0.11 41 1 0.13 0.01 -0.02 0.38 0.04 0.08 0.28 0.04 0.11 42 1 0.11 -0.02 -0.08 -0.01 0.03 0.01 -0.05 0.05 -0.08 43 1 0.13 -0.03 -0.11 0.02 0.03 0.00 -0.05 0.09 0.02 4 5 6 A A A Frequencies -- 28.0603 41.2796 43.3579 Red. masses -- 7.6585 7.2041 9.1667 Frc consts -- 0.0036 0.0072 0.0102 IR Inten -- 0.8340 3.8953 4.3077 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.04 -0.07 -0.08 -0.03 -0.02 0.12 -0.12 0.03 2 9 -0.16 0.01 0.13 0.22 -0.00 -0.10 -0.06 0.17 -0.07 3 9 0.01 0.05 -0.07 -0.11 0.04 0.18 -0.09 -0.03 0.13 4 8 0.06 0.05 -0.02 0.08 0.01 0.00 -0.10 -0.05 -0.10 5 1 0.07 0.03 -0.07 0.09 0.00 -0.04 -0.11 -0.04 -0.02 6 7 0.27 -0.15 0.19 -0.03 -0.05 -0.02 0.20 0.03 0.07 7 7 -0.05 -0.10 -0.08 -0.24 -0.04 -0.14 0.01 -0.00 0.06 8 7 0.08 -0.01 0.04 0.01 0.01 -0.05 -0.01 -0.02 0.04 9 7 -0.03 0.03 -0.04 0.07 -0.03 0.02 -0.04 -0.12 -0.03 10 7 0.10 -0.08 0.02 0.03 0.07 -0.03 -0.02 0.25 -0.15 11 6 0.07 -0.19 0.02 -0.25 -0.08 -0.12 0.13 0.03 0.08 12 6 0.27 -0.04 0.20 0.13 -0.00 0.03 0.11 -0.00 0.05 13 6 0.02 0.09 -0.01 0.06 0.04 -0.04 -0.08 -0.05 0.02 14 6 0.02 0.06 -0.03 0.07 0.01 0.02 -0.09 -0.05 -0.04 15 6 -0.01 0.04 -0.01 0.04 0.02 0.05 -0.07 0.00 -0.01 16 6 -0.06 0.03 0.04 0.13 0.01 -0.03 -0.06 0.06 -0.06 17 6 -0.11 0.02 0.08 0.11 0.01 -0.01 -0.06 0.11 -0.01 18 6 -0.12 0.02 0.07 -0.01 0.01 0.09 -0.08 0.12 0.09 19 6 -0.07 0.03 0.01 -0.10 0.02 0.16 -0.09 0.07 0.14 20 6 -0.02 0.04 -0.03 -0.06 0.02 0.13 -0.08 0.01 0.08 21 6 0.00 0.05 -0.03 0.10 -0.02 0.03 -0.11 -0.10 -0.03 22 6 -0.03 0.05 -0.04 0.05 -0.03 0.01 -0.03 -0.13 -0.02 23 6 -0.07 0.03 -0.07 -0.10 -0.02 -0.02 0.15 -0.11 0.04 24 6 -0.05 0.02 -0.05 -0.02 -0.02 -0.00 0.05 -0.11 0.00 25 6 -0.04 0.00 -0.04 -0.02 -0.01 -0.01 0.05 -0.06 -0.01 26 6 0.01 -0.01 -0.05 0.01 0.00 0.01 0.00 -0.01 0.02 27 6 0.04 -0.03 -0.03 0.02 0.02 0.01 -0.01 0.06 -0.00 28 6 0.02 -0.04 -0.01 -0.00 0.02 -0.02 0.02 0.07 -0.07 29 6 -0.03 -0.02 -0.01 -0.03 0.01 -0.04 0.06 0.02 -0.11 30 6 -0.06 -0.00 -0.02 -0.04 -0.01 -0.03 0.08 -0.05 -0.08 31 6 0.06 -0.06 0.00 0.01 0.05 -0.02 -0.00 0.16 -0.11 32 1 0.02 -0.27 -0.04 -0.42 -0.12 -0.18 0.17 0.05 0.10 33 1 0.40 0.02 0.31 0.32 0.03 0.11 0.13 -0.01 0.04 34 1 -0.06 0.03 0.05 0.23 0.01 -0.10 -0.04 0.06 -0.13 35 1 -0.16 0.01 0.10 -0.03 0.00 0.10 -0.09 0.16 0.13 36 1 0.02 0.05 -0.02 0.15 -0.03 0.06 -0.17 -0.10 -0.01 37 1 -0.10 0.02 -0.09 -0.19 -0.02 -0.04 0.25 -0.11 0.07 38 1 0.03 -0.01 -0.06 0.03 0.00 0.03 -0.03 -0.02 0.07 39 1 0.08 -0.04 -0.04 0.04 0.04 0.02 -0.05 0.10 0.03 40 1 -0.04 -0.03 0.01 -0.05 0.01 -0.05 0.09 0.03 -0.17 41 1 -0.09 0.01 -0.02 -0.06 -0.03 -0.05 0.11 -0.09 -0.11 42 1 -0.02 0.11 -0.08 0.03 0.06 -0.08 -0.09 -0.05 0.06 43 1 0.03 0.17 0.05 0.11 0.08 -0.05 -0.11 -0.06 0.03 7 8 9 A A A Frequencies -- 57.4339 61.5899 84.0518 Red. masses -- 6.4030 9.6288 7.8511 Frc consts -- 0.0124 0.0215 0.0327 IR Inten -- 0.4314 0.6054 0.6391 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.03 -0.04 0.24 0.01 0.02 -0.05 -0.05 -0.09 2 9 0.05 -0.04 -0.03 0.04 -0.01 0.03 -0.03 -0.07 0.10 3 9 -0.13 0.05 0.07 -0.02 0.05 0.03 -0.02 0.10 -0.03 4 8 0.01 0.02 -0.00 0.07 0.04 0.01 0.10 0.09 0.03 5 1 0.02 0.03 -0.04 0.07 0.02 0.06 0.12 0.04 -0.04 6 7 -0.05 -0.09 -0.01 -0.17 -0.09 -0.00 -0.20 -0.05 0.12 7 7 0.30 -0.04 0.02 0.13 -0.04 -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 0.10 9 7 0.10 0.03 0.00 -0.15 -0.01 -0.04 0.02 -0.10 0.04 10 7 -0.09 -0.04 -0.03 0.38 0.05 0.06 -0.06 0.23 -0.17 11 6 0.25 -0.08 0.03 0.01 -0.09 -0.01 -0.08 -0.06 0.06 12 6 -0.19 -0.06 -0.04 -0.17 -0.04 0.00 -0.14 0.05 0.14 13 6 0.02 0.02 -0.04 0.04 0.05 -0.01 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 0.00 0.02 0.00 0.03 0.03 0.02 0.00 0.06 0.03 16 6 0.06 -0.00 -0.04 0.05 0.02 0.01 -0.01 0.03 0.08 17 6 -0.02 -0.02 0.02 0.02 0.00 0.03 0.01 -0.02 0.02 18 6 -0.15 -0.01 0.11 -0.04 0.01 0.06 0.08 -0.03 -0.11 19 6 -0.20 0.01 0.14 -0.05 0.02 0.06 0.09 0.01 -0.14 20 6 -0.11 0.02 0.07 -0.01 0.03 0.04 0.03 0.06 -0.05 21 6 0.06 0.02 -0.00 0.01 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 0.10 -0.01 -0.01 -0.03 -0.12 -0.07 24 6 0.04 0.03 -0.01 -0.12 -0.02 -0.04 0.02 -0.14 -0.00 25 6 0.06 0.02 -0.01 -0.21 -0.03 -0.07 0.05 -0.14 0.00 26 6 0.07 0.01 -0.01 -0.23 -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 0.03 0.01 -0.00 -0.14 -0.02 -0.05 0.06 -0.07 -0.08 30 6 0.05 0.02 -0.00 -0.21 -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 0.07 -0.12 -0.01 -0.09 -0.13 0.02 33 1 -0.43 -0.06 -0.08 -0.29 -0.02 0.01 -0.20 0.09 0.19 34 1 0.16 -0.01 -0.10 0.09 0.01 0.00 -0.06 0.03 0.15 35 1 -0.22 -0.03 0.16 -0.07 -0.01 0.08 0.13 -0.05 -0.17 36 1 0.11 0.02 0.01 -0.08 0.03 -0.00 -0.03 0.03 0.11 37 1 -0.14 0.03 -0.06 0.19 -0.02 0.00 -0.05 -0.14 -0.11 38 1 0.09 0.02 -0.02 -0.27 -0.04 -0.07 0.05 -0.10 0.07 39 1 0.05 -0.00 -0.02 -0.15 -0.02 -0.05 0.04 0.00 0.05 40 1 0.01 0.00 0.00 -0.09 -0.01 -0.05 0.07 -0.06 -0.13 41 1 0.04 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 0.03 0.05 -0.01 0.06 0.09 0.02 0.04 0.25 0.11 10 11 12 A A A Frequencies -- 103.3554 124.6667 138.2910 Red. masses -- 6.8878 7.9415 9.3218 Frc consts -- 0.0434 0.0727 0.1050 IR Inten -- 4.3724 0.8561 6.4198 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 0.06 0.06 -0.14 0.01 0.09 3 9 -0.14 0.05 0.09 -0.12 -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 -0.04 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 0.02 -0.10 -0.01 0.01 0.18 8 7 -0.11 0.01 -0.15 0.02 0.08 -0.05 0.09 -0.03 0.16 9 7 0.18 -0.03 0.09 -0.22 -0.02 -0.10 0.26 0.02 -0.00 10 7 0.10 0.08 0.04 -0.14 -0.21 0.05 0.16 -0.23 0.03 11 6 0.18 -0.03 -0.08 0.03 -0.06 -0.06 -0.13 0.05 0.12 12 6 0.01 0.00 -0.09 -0.05 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 0.03 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 0.09 -0.01 -0.08 19 6 0.11 0.01 -0.15 0.13 -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 -0.05 -0.06 0.05 -0.13 -0.09 -0.22 0.09 0.11 33 1 -0.05 0.02 -0.08 -0.10 0.08 0.06 0.07 -0.04 0.06 34 1 -0.18 0.03 0.15 -0.11 -0.01 0.07 -0.01 -0.02 -0.04 35 1 0.26 -0.00 -0.30 0.24 0.03 -0.15 0.15 -0.01 -0.14 36 1 0.17 -0.02 0.09 -0.13 -0.09 -0.03 0.08 -0.02 -0.03 37 1 -0.17 -0.03 -0.00 0.07 0.03 0.11 -0.09 0.04 -0.05 38 1 -0.05 -0.03 0.06 0.00 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 0.09 0.02 -0.11 0.07 -0.15 41 1 -0.06 -0.04 0.02 0.01 0.09 -0.01 0.04 0.06 -0.12 42 1 -0.08 0.06 -0.20 -0.10 0.18 -0.15 0.04 -0.10 0.20 43 1 0.02 0.10 -0.15 0.12 0.26 -0.03 -0.09 -0.13 0.15 13 14 15 A A A Frequencies -- 149.3297 164.0424 172.1305 Red. masses -- 8.3317 9.0025 9.1849 Frc consts -- 0.1095 0.1427 0.1603 IR Inten -- 12.8768 19.7598 0.7508 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.11 -0.08 -0.02 0.12 -0.04 0.01 0.08 -0.09 2 9 -0.01 -0.10 0.17 -0.13 0.14 -0.07 0.15 0.02 -0.11 3 9 -0.14 0.07 0.20 -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 0.14 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 -0.03 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 -0.00 -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 0.04 0.03 0.06 -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 0.08 19 6 0.07 0.00 -0.02 0.05 -0.04 0.05 0.05 -0.03 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 0.11 -0.02 -0.01 0.07 0.01 23 6 0.02 0.04 -0.09 0.05 0.10 -0.03 0.04 0.00 -0.08 24 6 -0.10 0.02 -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 0.03 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 0.10 -0.08 -0.09 -0.15 -0.26 -0.07 0.20 35 1 0.14 -0.07 -0.09 0.08 0.05 0.01 0.14 -0.01 0.01 36 1 0.04 0.11 -0.02 -0.05 0.04 -0.14 0.02 0.09 0.04 37 1 0.11 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 0.13 -0.08 -0.04 -0.04 -0.23 -0.05 -0.01 0.07 -0.06 40 1 0.11 -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 -- 186.6642 220.0412 235.2708 Red. masses -- 7.4138 7.1509 6.8337 Frc consts -- 0.1522 0.2040 0.2229 IR Inten -- 6.5112 11.8605 7.5405 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 0.10 0.14 -0.06 -0.03 0.05 0.04 -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 0.13 0.09 -0.03 -0.04 6 7 0.04 -0.01 -0.04 -0.03 0.01 0.02 -0.07 -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 0.05 -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 0.18 -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 0.03 0.01 0.01 -0.00 0.02 -0.01 -0.03 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 -0.04 -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 0.01 -0.07 0.05 26 6 0.09 0.01 0.04 0.05 0.02 -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 0.02 31 6 -0.11 0.00 -0.02 0.01 -0.14 -0.05 -0.02 0.08 0.05 32 1 0.06 -0.01 -0.04 -0.05 0.02 0.03 -0.21 0.07 -0.04 33 1 -0.02 -0.01 -0.05 0.02 -0.01 0.02 0.22 -0.11 -0.11 34 1 0.09 0.02 0.04 -0.24 0.05 0.27 -0.35 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 0.14 0.03 -0.01 37 1 0.54 0.00 0.15 -0.06 0.15 0.15 0.15 -0.07 -0.08 38 1 0.15 0.01 0.07 0.09 0.05 -0.28 -0.03 -0.02 0.17 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 0.02 -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 -- 270.6561 282.7423 288.7537 Red. masses -- 11.6787 6.0105 6.4487 Frc consts -- 0.5041 0.2831 0.3168 IR Inten -- 3.6167 6.5396 3.8933 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 -0.04 2 9 -0.13 0.20 -0.13 -0.00 -0.03 0.01 -0.01 0.04 -0.02 3 9 -0.10 0.12 -0.12 0.02 -0.06 0.02 -0.03 0.12 -0.05 4 8 0.12 0.02 0.49 -0.20 0.04 0.05 0.29 -0.08 -0.05 5 1 0.21 -0.04 0.03 -0.22 0.18 -0.00 0.36 -0.29 -0.23 6 7 0.02 0.01 -0.10 -0.05 -0.03 -0.00 0.07 0.04 0.01 7 7 0.03 -0.04 0.02 0.11 0.05 -0.09 -0.15 -0.06 0.12 8 7 0.06 -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 0.02 -0.03 -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 -0.03 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 0.02 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 0.16 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 -0.06 -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 0.04 29 6 0.02 -0.01 -0.08 0.01 -0.00 -0.01 0.00 -0.00 0.01 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 -0.01 0.01 0.13 0.01 0.03 32 1 -0.05 0.07 -0.02 -0.08 -0.10 -0.12 0.11 0.13 0.17 33 1 0.11 -0.09 -0.13 0.09 0.11 0.10 -0.13 -0.13 -0.11 34 1 -0.02 -0.01 -0.06 0.02 -0.01 -0.03 -0.03 0.02 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 0.01 0.04 0.22 0.47 0.02 0.18 0.29 0.01 0.05 38 1 0.09 -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 0.02 -0.02 -0.09 43 1 0.11 0.00 0.02 0.01 0.02 -0.03 0.02 0.01 0.04 22 23 24 A A A Frequencies -- 308.0052 341.9476 357.4584 Red. masses -- 9.9305 8.3258 4.3428 Frc consts -- 0.5551 0.5736 0.3269 IR Inten -- 12.2218 36.7079 21.9943 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 0.17 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 0.01 0.01 0.01 0.15 -0.02 -0.09 0.00 0.01 9 7 0.04 -0.12 -0.19 -0.05 0.05 -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 0.02 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 0.00 0.04 13 6 0.01 0.01 0.00 -0.04 -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 0.05 -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 -0.02 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 0.14 -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 0.00 23 6 0.09 -0.06 -0.13 0.02 0.03 -0.04 0.08 -0.01 0.03 24 6 0.03 -0.02 -0.13 -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 -0.00 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 0.02 -0.06 0.04 0.08 -0.04 -0.03 35 1 0.02 -0.01 -0.03 0.05 -0.06 0.04 0.02 -0.07 -0.06 36 1 0.13 -0.00 0.13 0.36 -0.11 -0.15 0.66 -0.02 0.22 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 0.06 43 1 0.02 0.01 -0.00 0.08 -0.11 -0.10 0.04 -0.11 -0.04 25 26 27 A A A Frequencies -- 377.8902 386.3334 397.1265 Red. masses -- 7.2276 3.6863 2.1529 Frc consts -- 0.6081 0.3242 0.2000 IR Inten -- 19.9056 34.5745 2.5606 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 -0.16 -0.06 0.14 -0.08 0.01 -0.04 0.01 3 9 -0.09 0.02 0.16 0.01 0.08 0.01 0.01 0.01 0.02 4 8 -0.00 0.03 -0.00 -0.04 0.10 -0.09 -0.05 -0.05 0.02 5 1 -0.01 0.06 -0.01 -0.17 0.15 0.60 -0.03 -0.03 -0.13 6 7 0.01 -0.01 0.03 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 -0.05 0.03 -0.02 0.10 -0.02 -0.08 0.15 -0.06 14 6 0.04 0.02 -0.00 -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 -0.13 0.05 0.02 0.03 -0.04 17 6 -0.22 -0.02 0.15 0.04 -0.14 0.05 -0.02 0.03 -0.01 18 6 -0.24 -0.02 0.21 0.05 -0.15 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 -0.02 20 6 0.26 -0.01 -0.22 0.04 -0.02 0.05 0.04 -0.01 -0.01 21 6 0.03 0.01 -0.00 -0.11 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 -0.03 -0.00 -0.03 0.06 0.02 -0.05 0.09 0.05 33 1 -0.05 0.04 0.04 0.05 -0.08 -0.08 0.06 -0.09 -0.08 34 1 -0.07 0.00 0.08 0.14 -0.14 0.14 0.03 0.03 -0.08 35 1 -0.42 0.02 0.41 0.01 -0.20 0.11 -0.07 0.06 0.08 36 1 0.03 0.01 0.01 -0.27 0.05 -0.00 0.25 -0.04 0.03 37 1 0.01 0.01 0.02 -0.07 -0.02 -0.02 0.08 0.01 0.01 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 0.01 -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 0.16 -0.10 0.16 -0.11 0.15 -0.22 -0.39 0.28 -0.42 43 1 0.00 -0.20 -0.06 0.04 0.27 0.09 0.11 0.55 0.14 28 29 30 A A A Frequencies -- 405.6827 441.9605 447.6105 Red. masses -- 2.8706 5.9789 8.0262 Frc consts -- 0.2784 0.6881 0.9475 IR Inten -- 0.3155 55.4013 319.8989 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 0.23 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 0.57 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 -0.05 -0.01 -0.07 -0.13 -0.04 -0.24 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 0.18 21 6 0.01 -0.00 0.00 -0.08 -0.01 0.11 0.06 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 0.04 -0.04 25 6 -0.01 -0.00 -0.00 -0.13 0.13 -0.02 0.09 -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 -0.02 0.01 0.02 34 1 -0.00 0.00 -0.01 0.08 0.04 -0.10 -0.06 0.13 0.11 35 1 -0.00 0.01 0.00 -0.05 0.08 0.08 0.06 0.23 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 -0.08 0.09 0.04 38 1 0.46 0.05 0.10 0.11 0.14 -0.17 -0.06 -0.04 0.04 39 1 -0.42 -0.04 -0.09 0.20 -0.02 -0.06 -0.12 -0.01 -0.01 40 1 0.45 0.05 0.10 0.13 0.08 0.21 -0.10 -0.04 -0.09 41 1 -0.43 -0.05 -0.09 0.06 0.23 0.06 -0.04 -0.07 -0.03 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 -0.15 -0.02 -0.04 -0.08 -0.03 31 32 33 A A A Frequencies -- 459.3553 465.4914 484.8324 Red. masses -- 5.1535 1.3315 5.1026 Frc consts -- 0.6407 0.1700 0.7067 IR Inten -- 6.5230 31.9222 8.8990 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.03 -0.04 -0.02 0.01 -0.02 0.01 0.02 -0.01 2 9 0.02 0.00 0.03 0.02 -0.01 0.03 0.00 -0.02 -0.00 3 9 -0.03 -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 0.31 -0.11 -0.09 0.96 -0.08 0.16 -0.16 6 7 -0.00 -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 0.01 0.01 0.01 -0.00 -0.00 -0.05 11 6 -0.00 -0.00 -0.01 -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 0.06 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 0.01 0.02 -0.03 18 6 -0.07 0.05 0.00 -0.03 0.05 -0.02 0.09 0.02 -0.09 19 6 0.05 0.00 -0.08 -0.02 0.01 -0.01 -0.21 -0.02 0.23 20 6 -0.03 -0.01 -0.02 0.01 -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 -0.11 0.00 0.04 0.02 0.01 0.01 -0.01 0.01 0.03 23 6 -0.12 -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 0.26 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 -0.16 -0.01 -0.06 0.03 0.01 -0.00 -0.02 -0.00 -0.01 28 6 0.09 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.01 29 6 -0.16 0.02 -0.01 0.02 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 -0.04 -0.01 0.00 0.04 -0.05 -0.01 32 1 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.02 0.02 0.02 33 1 0.01 0.01 0.00 0.00 0.01 0.01 -0.04 -0.01 -0.02 34 1 0.08 0.03 -0.09 -0.05 0.02 0.10 -0.52 0.02 0.30 35 1 -0.13 0.06 0.07 -0.06 0.05 0.02 0.19 0.04 -0.17 36 1 0.17 -0.03 0.07 -0.04 0.01 -0.04 -0.02 0.01 -0.01 37 1 -0.19 -0.13 -0.13 0.06 -0.03 -0.01 -0.01 -0.11 -0.05 38 1 -0.12 0.05 -0.11 0.02 0.01 -0.01 -0.00 0.04 -0.04 39 1 -0.38 -0.06 -0.12 0.07 0.00 -0.00 -0.05 -0.00 -0.01 40 1 -0.40 -0.01 -0.01 0.06 0.01 0.02 -0.07 0.02 0.06 41 1 -0.17 0.08 -0.01 0.02 0.02 0.01 -0.02 0.06 0.01 42 1 -0.06 0.01 -0.02 -0.06 0.00 -0.01 -0.07 0.11 -0.14 43 1 0.05 0.04 0.00 0.02 0.02 0.00 0.18 0.21 0.04 34 35 36 A A A Frequencies -- 535.5474 541.2425 555.2450 Red. masses -- 6.2761 7.5701 5.6764 Frc consts -- 1.0606 1.3066 1.0311 IR Inten -- 898.3587 98.7152 3.3713 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 -0.05 -0.02 0.14 0.12 -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 0.10 -0.05 0.10 0.05 -0.03 0.06 -0.03 0.05 -0.01 4 8 0.05 -0.10 0.06 0.02 -0.05 0.02 0.08 0.04 -0.03 5 1 0.08 -0.28 0.12 0.09 -0.16 -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 0.04 -0.13 0.02 -0.03 10 7 0.03 -0.05 -0.13 -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 -0.07 -0.04 -0.01 16 6 0.05 -0.07 0.08 0.02 -0.04 0.06 -0.04 -0.05 -0.01 17 6 0.04 -0.14 0.03 0.05 -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 0.07 19 6 -0.13 0.28 -0.05 -0.09 0.15 -0.02 0.02 -0.02 0.07 20 6 -0.02 0.22 -0.12 0.02 0.12 -0.10 0.10 -0.05 -0.06 21 6 0.05 -0.07 -0.02 0.03 -0.04 0.01 0.03 0.09 0.03 22 6 -0.02 -0.02 -0.01 -0.04 0.01 0.03 0.31 0.04 0.07 23 6 0.01 0.02 -0.05 -0.02 -0.13 0.05 0.09 0.01 0.02 24 6 -0.03 0.04 0.04 -0.00 -0.12 -0.05 -0.14 0.01 -0.04 25 6 -0.02 0.04 0.11 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 -0.20 -0.08 -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 0.03 -0.10 -0.12 -0.07 -0.02 -0.02 30 6 -0.02 0.06 0.08 0.05 -0.09 -0.15 0.08 -0.00 0.02 31 6 0.04 -0.02 -0.12 -0.03 -0.00 0.25 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 0.00 0.01 0.10 0.01 0.02 34 1 0.14 -0.08 0.29 0.02 -0.04 0.19 -0.25 -0.04 0.11 35 1 0.00 -0.38 -0.12 -0.05 -0.23 -0.03 -0.12 0.03 0.23 36 1 0.25 -0.07 0.01 0.19 -0.04 0.03 -0.09 0.10 0.00 37 1 0.08 0.01 -0.04 0.03 -0.17 0.00 0.19 0.03 0.07 38 1 -0.01 -0.01 0.07 0.05 0.02 -0.14 0.23 0.02 0.05 39 1 -0.06 0.05 0.15 0.06 -0.08 -0.30 -0.01 -0.01 -0.00 40 1 -0.05 0.05 0.14 0.05 -0.07 -0.27 0.01 -0.01 -0.00 41 1 -0.02 0.04 0.06 0.04 -0.04 -0.11 0.22 0.02 0.05 42 1 -0.14 -0.04 0.01 -0.08 -0.02 0.01 -0.01 -0.11 0.14 43 1 -0.14 -0.04 -0.02 -0.09 -0.02 -0.01 -0.37 -0.22 -0.03 37 38 39 A A A Frequencies -- 560.6479 575.5579 580.6649 Red. masses -- 3.9777 6.9223 3.8233 Frc consts -- 0.7367 1.3511 0.7595 IR Inten -- 95.2785 32.0661 82.1833 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 0.01 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 0.12 0.02 0.01 10 7 -0.05 0.00 -0.01 -0.03 -0.13 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 -0.04 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 13 6 0.10 0.02 0.01 0.04 0.01 0.02 0.05 0.01 0.02 14 6 0.08 -0.04 -0.02 0.03 -0.02 0.04 0.04 -0.01 0.04 15 6 0.07 0.02 -0.05 0.01 0.02 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 -0.04 0.06 0.00 -0.06 18 6 0.03 -0.01 -0.05 -0.04 -0.01 -0.03 -0.04 -0.00 -0.01 19 6 0.01 0.05 -0.04 -0.03 -0.02 -0.03 -0.01 -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 0.21 -0.01 0.05 -0.04 -0.05 0.01 -0.18 -0.02 -0.05 23 6 0.06 -0.03 0.02 0.00 -0.02 0.01 -0.01 0.03 -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 -0.00 -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 -0.08 -0.00 -0.01 -0.01 -0.00 -0.01 -0.03 -0.00 -0.01 34 1 0.35 -0.01 -0.21 -0.03 0.03 0.07 -0.07 0.04 0.08 35 1 0.32 -0.03 -0.36 -0.11 -0.03 0.03 -0.16 -0.01 0.09 36 1 -0.37 -0.02 -0.16 -0.05 -0.05 0.04 0.11 -0.04 0.04 37 1 0.07 -0.06 -0.01 0.00 -0.05 -0.03 -0.03 0.05 0.01 38 1 0.17 0.02 0.04 0.16 0.15 -0.20 0.42 0.01 0.15 39 1 0.03 0.01 0.01 0.14 -0.33 0.00 0.35 0.11 0.09 40 1 0.04 0.01 0.01 0.08 -0.26 0.22 0.34 0.09 0.04 41 1 0.17 0.02 0.03 0.09 0.25 0.09 0.43 -0.01 0.08 42 1 -0.01 0.07 -0.09 0.00 0.03 -0.02 0.02 0.03 -0.02 43 1 0.20 0.13 0.02 0.09 0.05 0.02 0.10 0.05 0.01 40 41 42 A A A Frequencies -- 588.6384 606.4829 630.7207 Red. masses -- 4.4248 7.6195 7.6099 Frc consts -- 0.9033 1.6512 1.7836 IR Inten -- 331.9736 86.4423 1332.9759 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 0.04 -0.04 0.04 -0.04 -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 0.11 -0.22 -0.04 0.13 0.03 -0.10 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 -0.07 0.01 0.03 -0.09 -0.01 -0.04 8 7 0.00 -0.00 0.00 0.04 -0.00 -0.01 0.08 0.01 0.03 9 7 -0.08 0.03 -0.06 0.02 -0.21 -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 -0.09 -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 0.03 -0.18 0.08 -0.06 0.06 15 6 -0.01 0.07 0.14 -0.13 -0.02 -0.00 -0.07 -0.04 0.02 16 6 0.01 0.10 0.10 -0.09 -0.07 -0.02 -0.07 -0.10 -0.04 17 6 0.17 -0.02 -0.14 0.14 -0.02 -0.14 0.07 -0.04 -0.12 18 6 -0.13 -0.04 -0.06 0.04 0.02 0.16 0.12 0.06 0.21 19 6 -0.08 -0.08 -0.10 0.14 0.09 0.01 0.14 0.38 0.06 20 6 0.02 0.05 -0.06 -0.04 0.00 0.06 -0.03 0.03 -0.03 21 6 -0.07 -0.10 0.01 0.05 -0.04 -0.21 -0.05 -0.01 0.07 22 6 0.19 -0.09 0.07 0.06 -0.12 -0.17 0.01 0.09 0.13 23 6 0.03 0.06 0.00 -0.02 -0.12 0.09 0.02 0.03 -0.07 24 6 -0.01 0.04 -0.02 0.00 -0.11 0.01 0.01 0.05 0.02 25 6 0.05 -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 -0.01 -0.01 30 6 -0.01 -0.03 0.01 -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 -0.06 -0.01 -0.03 -0.15 -0.00 0.03 -0.29 -0.02 -0.10 34 1 -0.15 0.10 0.25 -0.25 -0.07 0.08 -0.19 -0.10 0.06 35 1 -0.41 -0.10 0.17 -0.21 0.06 0.42 0.02 0.07 0.32 36 1 -0.44 -0.09 -0.06 0.00 -0.05 -0.13 -0.14 0.01 -0.06 37 1 -0.04 0.08 0.00 -0.01 -0.23 -0.05 -0.02 0.07 -0.03 38 1 -0.11 -0.05 0.02 -0.02 0.05 0.07 0.02 -0.03 -0.07 39 1 -0.11 0.04 -0.02 -0.03 0.03 0.12 0.02 -0.03 -0.09 40 1 -0.09 0.02 -0.06 -0.02 0.01 0.09 0.01 -0.00 -0.04 41 1 -0.09 -0.06 -0.03 -0.01 0.05 0.02 0.00 -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 -0.06 -0.08 0.31 0.16 0.10 43 44 45 A A A Frequencies -- 647.6435 657.4547 661.0381 Red. masses -- 6.2626 3.9823 6.6172 Frc consts -- 1.5477 1.0142 1.7036 IR Inten -- 166.9206 92.4220 21.9841 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 -0.20 0.03 -0.09 0.06 -0.02 0.03 -0.08 6 7 0.04 0.01 0.05 0.15 -0.00 -0.00 -0.06 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 0.25 0.02 0.09 -0.09 -0.01 -0.04 9 7 -0.05 0.03 0.08 0.07 -0.02 0.00 -0.02 -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 -0.00 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 -0.03 -0.06 -0.04 0.02 0.08 0.03 -0.02 -0.08 14 6 0.05 -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 0.02 0.04 -0.00 -0.03 18 6 -0.09 -0.04 -0.04 -0.02 -0.01 -0.03 -0.03 -0.01 -0.00 19 6 -0.01 -0.07 -0.10 -0.02 -0.07 -0.01 0.01 -0.02 -0.04 20 6 -0.08 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 0.02 0.33 -0.03 -0.03 -0.03 -0.02 0.00 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 0.04 -0.12 -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 0.12 0.05 0.05 -0.06 -0.04 0.05 -0.22 -0.18 27 6 -0.01 -0.02 0.09 -0.01 0.01 -0.07 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 0.20 30 6 0.01 0.06 -0.11 0.01 -0.02 0.09 -0.06 -0.06 0.29 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 -0.29 0.00 -0.02 -0.67 -0.06 -0.23 0.24 0.03 0.12 34 1 -0.06 0.03 0.07 0.02 0.00 -0.01 -0.06 0.01 0.04 35 1 -0.21 -0.09 0.04 0.01 -0.02 -0.06 -0.10 -0.03 0.05 36 1 0.09 0.30 -0.43 0.16 -0.02 0.08 -0.02 0.11 -0.20 37 1 -0.14 -0.08 0.01 0.25 -0.02 0.05 -0.08 -0.14 -0.06 38 1 0.01 0.13 0.01 -0.03 -0.08 -0.03 0.06 -0.23 -0.12 39 1 0.04 -0.05 0.07 -0.11 0.01 -0.08 0.08 0.06 -0.23 40 1 0.05 -0.07 0.01 -0.13 0.04 0.01 -0.03 0.20 0.16 41 1 0.03 0.10 -0.07 -0.06 -0.04 0.06 -0.04 -0.08 0.27 42 1 -0.07 0.01 -0.10 -0.04 0.01 0.15 0.01 -0.01 -0.12 43 1 0.07 0.07 -0.01 -0.16 -0.00 0.14 0.09 0.01 -0.09 46 47 48 A A A Frequencies -- 670.7788 688.4532 715.4613 Red. masses -- 3.7182 3.5498 4.8258 Frc consts -- 0.9857 0.9913 1.4554 IR Inten -- 1.3819 30.9339 54.8118 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 0.00 0.01 0.01 0.01 -0.04 -0.03 -0.04 3 9 -0.00 0.00 0.00 0.01 0.00 0.01 -0.06 -0.03 -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 -0.00 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 0.08 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 0.10 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 -0.03 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 0.05 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 0.09 0.01 -0.06 19 6 -0.02 -0.00 0.02 -0.01 -0.01 0.00 -0.11 0.03 0.12 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 0.01 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 -0.09 -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 -0.07 -0.01 -0.03 0.80 0.06 0.21 0.01 0.00 0.02 33 1 -0.24 -0.02 -0.07 0.29 0.01 0.05 -0.04 0.00 0.03 34 1 0.06 -0.01 -0.05 0.00 -0.01 -0.01 0.67 0.04 -0.37 35 1 0.06 -0.01 -0.05 0.00 -0.01 -0.01 0.08 0.04 -0.03 36 1 -0.10 -0.02 0.05 0.02 -0.00 0.01 -0.11 0.09 -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 0.09 0.02 0.00 0.00 -0.05 -0.00 0.01 41 1 0.10 0.01 0.04 0.00 0.00 0.00 -0.00 0.01 0.04 42 1 -0.04 -0.02 0.06 -0.01 0.01 0.07 0.05 -0.01 -0.06 43 1 -0.13 -0.03 0.02 -0.04 -0.01 0.03 0.06 -0.00 -0.06 49 50 51 A A A Frequencies -- 732.1270 746.8785 749.2038 Red. masses -- 6.8638 5.2890 4.0788 Frc consts -- 2.1676 1.7383 1.3489 IR Inten -- 94.5590 106.7162 40.8144 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.04 -0.01 0.02 0.04 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 -0.04 -0.04 4 8 0.01 -0.05 -0.04 -0.02 -0.05 -0.05 0.01 0.03 0.03 5 1 0.05 -0.14 -0.14 -0.03 -0.00 -0.02 0.01 0.00 0.02 6 7 0.01 -0.02 -0.06 0.02 -0.02 -0.08 -0.01 0.01 0.05 7 7 0.01 -0.02 -0.05 0.05 -0.03 -0.05 -0.02 0.02 0.03 8 7 -0.01 0.01 0.05 -0.11 0.01 0.04 0.06 -0.01 -0.03 9 7 0.01 -0.07 -0.09 0.03 -0.07 -0.08 0.02 0.04 0.06 10 7 0.01 -0.01 -0.04 -0.00 -0.02 -0.04 -0.03 0.01 0.02 11 6 0.02 -0.03 -0.06 0.01 -0.03 -0.07 -0.01 0.02 0.04 12 6 0.02 0.03 -0.04 0.03 0.03 -0.05 -0.01 -0.02 0.03 13 6 -0.16 0.00 0.17 0.05 0.06 0.27 -0.00 -0.03 -0.15 14 6 -0.03 -0.03 0.08 -0.01 -0.04 0.12 0.00 0.02 -0.07 15 6 0.24 0.11 0.03 -0.07 -0.08 0.01 0.02 0.05 0.01 16 6 0.10 0.23 0.15 -0.04 -0.12 -0.05 0.02 0.07 0.03 17 6 0.01 -0.03 -0.01 0.00 0.02 0.00 -0.00 -0.01 -0.00 18 6 0.07 -0.01 0.10 -0.04 0.03 -0.05 0.02 -0.02 0.02 19 6 0.10 -0.02 0.04 -0.04 0.07 -0.03 0.02 -0.04 0.02 20 6 -0.02 0.04 0.13 -0.03 -0.02 -0.07 0.02 0.01 0.03 21 6 0.01 0.15 -0.01 -0.00 0.13 0.01 -0.02 -0.07 -0.02 22 6 0.04 0.03 -0.09 0.05 0.01 -0.07 -0.00 0.00 0.05 23 6 -0.01 -0.04 0.02 -0.02 -0.03 -0.01 -0.03 0.01 -0.00 24 6 0.02 -0.03 -0.05 -0.05 -0.02 -0.07 -0.12 0.01 0.01 25 6 0.02 -0.01 -0.03 0.18 0.01 0.00 0.23 0.03 0.07 26 6 -0.02 0.03 0.02 -0.08 0.03 0.01 -0.09 -0.03 -0.03 27 6 -0.00 0.03 0.03 0.08 0.04 0.04 0.13 -0.01 0.01 28 6 -0.02 0.01 0.01 -0.17 -0.01 -0.02 -0.23 -0.03 -0.06 29 6 -0.00 -0.00 0.04 0.08 -0.00 0.06 0.12 0.02 0.00 30 6 -0.02 -0.02 0.04 -0.09 -0.04 0.02 -0.10 0.01 -0.05 31 6 0.01 -0.01 -0.03 0.06 -0.01 -0.02 0.06 0.01 0.03 32 1 0.02 -0.01 -0.06 -0.02 -0.00 -0.07 0.01 0.00 0.04 33 1 0.03 -0.01 -0.09 0.17 -0.01 -0.09 -0.09 0.01 0.06 34 1 0.11 0.23 0.39 -0.10 -0.12 -0.18 0.08 0.07 0.08 35 1 0.10 0.10 0.16 -0.06 -0.05 -0.08 0.03 0.02 0.05 36 1 0.14 0.15 0.00 0.17 0.13 -0.01 -0.06 -0.07 -0.00 37 1 -0.01 -0.05 0.00 0.26 -0.05 0.05 0.39 0.02 0.11 38 1 -0.03 0.02 0.07 -0.31 -0.00 0.01 -0.40 -0.06 -0.13 39 1 0.01 0.03 0.03 0.18 0.05 0.06 0.24 0.00 0.04 40 1 0.02 0.00 0.04 0.19 0.01 0.07 0.25 0.03 0.04 41 1 -0.03 0.01 0.07 -0.29 -0.02 0.02 -0.38 -0.05 -0.13 42 1 -0.29 0.04 0.13 -0.05 0.10 0.19 0.06 -0.05 -0.12 43 1 -0.08 0.11 0.20 0.14 0.12 0.24 -0.05 -0.06 -0.14 52 53 54 A A A Frequencies -- 786.7731 807.3305 829.3242 Red. masses -- 6.9623 4.1871 1.5041 Frc consts -- 2.5392 1.6079 0.6095 IR Inten -- 13.8548 251.8971 88.4156 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 -0.02 -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 0.00 -0.06 -0.07 -0.00 -0.01 -0.01 5 1 0.01 0.02 0.01 0.01 -0.05 -0.10 0.00 -0.03 -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 0.01 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 0.04 -0.00 0.00 0.01 12 6 -0.00 -0.01 0.01 -0.00 -0.01 0.05 -0.00 -0.00 0.01 13 6 0.01 -0.01 -0.08 -0.05 -0.12 -0.20 0.02 -0.00 -0.02 14 6 -0.01 0.01 -0.01 0.02 -0.01 0.14 -0.01 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 -0.00 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 -0.04 0.03 -0.03 0.08 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 -0.02 -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 -0.04 0.00 0.03 35 1 0.04 -0.00 -0.02 0.04 -0.01 -0.15 0.01 -0.00 -0.01 36 1 -0.07 -0.13 0.04 -0.42 0.21 0.25 0.07 0.02 0.05 37 1 -0.01 -0.02 0.05 -0.12 0.06 -0.03 0.86 0.01 0.24 38 1 -0.10 0.27 0.27 -0.06 -0.00 0.03 0.19 0.03 0.04 39 1 0.01 0.11 -0.15 -0.03 0.01 0.00 0.12 0.01 0.02 40 1 0.02 -0.19 -0.03 -0.02 -0.02 -0.02 0.16 0.01 0.03 41 1 -0.11 0.04 0.41 -0.05 -0.02 0.01 0.22 0.02 0.05 42 1 0.06 -0.03 -0.06 -0.15 -0.08 -0.28 0.02 -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 -- 843.4316 848.1524 850.2969 Red. masses -- 1.6644 1.3467 4.1156 Frc consts -- 0.6976 0.5708 1.7532 IR Inten -- 67.1709 95.9979 1322.9758 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 0.06 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 0.04 4 8 0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.03 0.17 0.03 5 1 -0.01 0.06 0.02 -0.00 -0.04 0.00 0.01 0.27 -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 -0.06 0.02 14 6 0.04 -0.01 0.00 -0.01 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 0.07 17 6 0.06 0.00 -0.05 -0.01 -0.01 -0.00 0.06 0.04 0.02 18 6 0.01 0.03 -0.03 0.01 -0.01 0.00 -0.10 0.08 -0.03 19 6 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.08 -0.03 20 6 -0.02 -0.00 0.01 0.01 0.01 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 -0.01 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 -0.01 -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 -0.01 -0.02 -0.04 -0.04 0.01 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 0.00 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 -0.07 0.00 -0.03 34 1 0.73 -0.05 -0.56 0.02 0.00 -0.01 -0.10 -0.02 0.05 35 1 -0.18 0.03 0.16 -0.01 -0.00 0.04 0.08 0.02 -0.26 36 1 -0.08 0.02 0.05 0.04 0.02 0.03 -0.24 -0.11 -0.23 37 1 0.05 0.03 0.05 -0.06 0.03 0.03 0.26 -0.16 -0.16 38 1 0.00 0.01 0.01 0.57 0.07 0.13 0.29 0.00 0.04 39 1 0.01 0.00 -0.02 0.56 0.06 0.11 0.26 0.02 0.12 40 1 0.02 -0.01 -0.01 -0.37 -0.05 -0.09 -0.18 0.03 0.01 41 1 0.01 -0.01 0.01 -0.36 -0.04 -0.07 -0.15 0.03 -0.05 42 1 -0.11 -0.02 -0.02 0.04 0.00 -0.01 -0.29 -0.03 0.06 43 1 -0.01 0.02 0.01 0.02 0.00 -0.01 -0.15 0.00 0.05 58 59 60 A A A Frequencies -- 869.8904 873.0746 881.4365 Red. masses -- 1.7430 1.4828 1.7963 Frc consts -- 0.7771 0.6659 0.8223 IR Inten -- 33.6842 30.6303 378.9311 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 0.01 -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 -0.00 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 0.07 -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 0.04 -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 0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 -0.01 -0.02 22 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 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 -0.10 -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 -0.01 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 0.94 0.05 0.22 0.02 0.01 0.00 34 1 -0.01 -0.00 0.00 0.03 -0.00 -0.02 -0.23 -0.02 0.12 35 1 -0.00 0.00 0.00 0.01 0.00 -0.02 -0.62 0.02 0.63 36 1 -0.02 -0.00 -0.01 -0.04 0.01 0.01 -0.08 -0.00 -0.09 37 1 -0.25 -0.01 -0.06 0.01 0.01 0.00 0.02 0.05 0.12 38 1 0.26 0.03 0.06 0.00 0.00 0.00 -0.01 0.01 -0.00 39 1 0.29 0.03 0.06 0.00 0.00 -0.00 0.00 -0.00 -0.03 40 1 0.63 0.07 0.14 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 41 1 0.51 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 -0.17 -0.01 -0.01 43 1 -0.00 0.00 0.00 -0.02 0.01 0.02 0.01 0.05 0.05 61 62 63 A A A Frequencies -- 897.6366 898.6187 909.7314 Red. masses -- 2.8115 1.4690 2.2537 Frc consts -- 1.3347 0.6989 1.0989 IR Inten -- 244.8910 24.8228 110.8151 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.07 0.00 -0.00 -0.01 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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 4 8 0.01 0.03 0.01 0.00 0.00 0.00 0.01 0.07 0.00 5 1 -0.01 0.16 -0.02 -0.01 0.04 -0.00 0.05 -0.15 0.04 6 7 -0.01 -0.01 -0.02 0.04 -0.00 0.00 -0.00 0.00 0.02 7 7 -0.01 -0.01 -0.01 0.03 -0.00 0.01 -0.00 0.02 -0.01 8 7 -0.02 0.01 0.02 -0.00 0.00 0.01 0.01 -0.01 -0.01 9 7 0.00 -0.08 0.04 0.00 -0.02 0.01 -0.03 -0.06 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.07 -0.01 0.01 -0.17 -0.01 -0.05 -0.00 0.01 0.01 12 6 -0.00 0.02 -0.01 0.03 0.01 0.00 0.00 -0.02 0.01 13 6 -0.08 -0.02 0.05 -0.01 0.00 0.01 0.05 -0.01 -0.03 14 6 0.10 -0.03 -0.05 0.02 -0.01 -0.01 -0.09 -0.02 0.01 15 6 -0.04 0.01 0.03 -0.01 0.00 0.01 0.06 -0.06 0.06 16 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.05 -0.02 0.06 17 6 0.02 -0.00 -0.03 0.00 -0.00 -0.00 0.03 0.02 0.04 18 6 -0.07 -0.00 0.07 -0.01 0.00 0.01 -0.03 0.06 -0.04 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 -0.00 -0.02 -0.05 -0.02 21 6 0.07 0.01 -0.06 0.01 0.00 -0.01 -0.14 -0.01 -0.09 22 6 -0.02 0.01 -0.02 -0.00 0.00 -0.00 0.06 0.01 0.01 23 6 -0.05 0.09 0.16 -0.01 0.02 0.03 0.01 0.05 0.05 24 6 -0.04 0.01 0.12 -0.01 0.00 0.02 -0.01 0.01 0.06 25 6 -0.01 0.02 0.04 -0.00 0.00 0.01 -0.01 0.01 0.02 26 6 0.00 0.05 -0.03 0.00 0.01 -0.01 -0.00 0.02 -0.01 27 6 0.01 0.06 -0.08 0.00 0.01 -0.01 0.01 0.03 -0.03 28 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.09 -0.01 0.00 -0.02 -0.00 0.01 -0.04 -0.01 30 6 0.00 -0.06 0.01 0.00 -0.01 0.00 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 -0.34 -0.02 -0.10 0.92 0.07 0.25 -0.01 -0.02 -0.01 33 1 0.04 0.01 -0.02 -0.16 -0.01 -0.05 -0.02 -0.01 0.01 34 1 -0.10 -0.00 0.05 -0.02 -0.00 0.01 0.06 -0.02 0.05 35 1 0.43 -0.01 -0.43 0.07 -0.00 -0.07 -0.07 0.04 -0.03 36 1 -0.27 0.04 -0.22 -0.04 0.01 -0.05 0.88 -0.05 0.04 37 1 0.00 0.17 0.28 -0.00 0.03 0.06 -0.21 0.07 0.02 38 1 -0.01 0.05 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.01 39 1 0.02 0.00 -0.13 0.00 0.00 -0.02 -0.01 0.00 -0.06 40 1 0.02 -0.08 -0.09 0.00 -0.02 -0.02 0.01 -0.04 -0.04 41 1 0.00 -0.07 0.01 0.00 -0.01 0.00 -0.00 -0.03 0.00 42 1 -0.17 -0.00 0.07 -0.02 0.00 0.03 0.04 0.00 -0.08 43 1 -0.04 0.04 0.09 -0.01 -0.00 0.01 0.05 -0.00 -0.02 64 65 66 A A A Frequencies -- 919.7029 942.0194 971.5418 Red. masses -- 2.9983 4.6712 6.2860 Frc consts -- 1.4942 2.4423 3.4958 IR Inten -- 513.8554 572.3610 8.1564 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 0.02 0.01 -0.09 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 0.02 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 -0.02 0.05 -0.02 -0.01 -0.04 0.01 -0.09 0.00 6 7 0.01 -0.01 -0.03 0.00 -0.01 -0.01 -0.09 0.36 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 -0.01 -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 -0.00 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 -0.00 0.21 -0.02 -0.02 0.09 -0.04 0.02 -0.01 0.06 14 6 -0.01 0.10 -0.13 -0.01 0.03 0.05 -0.04 0.04 -0.05 15 6 0.07 -0.06 0.06 0.03 -0.02 0.01 0.01 -0.01 0.01 16 6 0.06 -0.01 0.07 0.03 -0.09 0.05 0.02 -0.01 0.02 17 6 0.03 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 -0.06 -0.01 0.00 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 0.01 0.03 -0.01 -0.00 -0.01 23 6 0.01 0.06 -0.05 -0.08 -0.22 0.33 -0.01 -0.01 0.02 24 6 -0.02 0.03 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 -0.07 -0.00 0.00 0.00 26 6 0.00 0.03 -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 -0.05 -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 0.03 -0.09 0.04 0.02 -0.01 0.04 35 1 -0.22 0.03 0.13 0.03 0.09 -0.10 -0.03 0.02 0.01 36 1 -0.25 0.02 0.03 -0.03 -0.00 0.01 -0.19 0.00 -0.02 37 1 0.07 0.01 -0.11 -0.18 0.01 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 0.09 0.00 0.00 -0.00 40 1 0.02 -0.04 -0.04 -0.04 0.08 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 0.06 -0.01 -0.07 43 1 -0.41 -0.30 -0.16 -0.18 -0.16 -0.13 -0.07 0.03 0.17 67 68 69 A A A Frequencies -- 986.1094 990.6390 1002.6469 Red. masses -- 1.3433 2.6823 1.3664 Frc consts -- 0.7696 1.5509 0.8093 IR Inten -- 0.8459 214.2744 1.4631 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 -0.12 0.51 0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.01 0.06 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 -0.04 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 -0.15 0.07 -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 -0.14 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 0.04 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 0.55 -0.02 0.15 -0.00 -0.00 -0.01 37 1 -0.01 0.00 0.01 -0.03 0.00 -0.07 -0.01 -0.00 -0.01 38 1 -0.60 -0.07 -0.13 -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 0.26 0.03 0.06 0.00 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 0.09 -0.04 0.25 0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.21 -0.18 -0.22 -0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 1013.5634 1018.0565 1029.2993 Red. masses -- 3.8127 5.4457 4.1410 Frc consts -- 2.3078 3.3254 2.5849 IR Inten -- 536.8728 1402.5426 69.1029 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 0.07 -0.12 -0.07 0.03 -0.10 0.12 -0.04 0.16 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 -0.15 0.05 -0.00 -0.13 0.04 0.01 0.32 -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 -0.03 -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 0.04 0.05 -0.04 -0.04 0.12 0.00 14 6 -0.13 -0.16 0.25 -0.09 -0.11 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 -0.10 0.02 -0.05 0.32 -0.06 -0.02 0.04 -0.02 17 6 0.02 0.01 0.01 -0.09 -0.03 -0.09 -0.02 -0.01 -0.02 18 6 -0.01 0.06 -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 -0.10 -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 0.03 -0.01 -0.00 -0.01 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 0.00 0.00 -0.03 0.00 -0.00 0.00 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 0.16 0.04 -0.03 0.14 0.03 0.03 -0.33 -0.08 33 1 -0.00 0.03 0.01 -0.01 0.05 0.02 0.08 -0.44 -0.24 34 1 0.08 -0.10 0.01 -0.02 0.33 -0.26 -0.02 0.04 -0.09 35 1 -0.01 0.11 0.02 -0.09 -0.46 0.11 -0.01 -0.08 0.03 36 1 -0.28 -0.00 -0.61 -0.05 0.03 -0.17 -0.05 -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 -0.00 -0.00 40 1 0.01 0.02 0.01 -0.01 -0.03 0.01 -0.00 0.00 0.01 41 1 -0.01 -0.02 -0.02 -0.00 0.04 0.02 -0.00 -0.00 -0.00 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 -0.00 -0.14 -0.18 -0.28 -0.15 -0.05 73 74 75 A A A Frequencies -- 1031.7470 1080.9389 1130.4252 Red. masses -- 2.9229 2.5596 3.0374 Frc consts -- 1.8332 1.7621 2.2868 IR Inten -- 13.5091 48.0369 77.8085 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 -0.04 -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 -0.01 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 0.01 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 -0.04 -0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.03 0.01 14 6 -0.00 -0.00 -0.02 0.02 0.01 -0.09 -0.03 -0.10 -0.09 15 6 0.01 -0.02 0.01 0.00 -0.01 0.01 0.05 -0.08 0.07 16 6 -0.00 0.02 -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 -0.01 0.01 -0.00 -0.00 0.00 -0.08 -0.05 -0.09 19 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.10 -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 0.00 -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 0.01 -0.28 -0.01 -0.41 35 1 -0.00 -0.04 0.00 0.00 -0.02 -0.02 -0.29 -0.56 -0.27 36 1 0.00 0.00 -0.00 0.02 -0.02 0.03 -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 -0.06 -0.09 0.28 0.00 -0.00 -0.01 39 1 0.06 -0.44 -0.10 -0.01 -0.02 0.06 -0.00 0.01 0.01 40 1 0.06 0.27 -0.34 -0.06 0.06 0.24 -0.00 -0.00 0.00 41 1 0.05 -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 -0.03 0.03 0.13 43 1 -0.00 0.00 0.01 -0.03 0.02 0.06 0.03 -0.02 -0.04 76 77 78 A A A Frequencies -- 1144.7307 1150.7223 1157.2734 Red. masses -- 1.4198 2.1739 2.0130 Frc consts -- 1.0962 1.6960 1.5884 IR Inten -- 6.3284 123.3728 77.8409 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 0.00 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 -0.03 0.01 -0.01 -0.03 8 7 0.00 -0.01 0.00 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 -0.03 -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 0.02 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 -0.03 0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 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 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.02 0.02 -0.09 -0.00 -0.00 0.00 -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 -0.08 -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 0.21 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 -0.00 -0.02 -0.00 36 1 -0.01 -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 -0.04 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 -0.08 0.00 0.00 -0.01 41 1 0.13 -0.40 -0.41 -0.01 0.03 0.04 -0.00 0.00 0.00 42 1 0.02 -0.01 -0.03 0.36 -0.08 -0.45 -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 -- 1177.3939 1203.2866 1220.9061 Red. masses -- 3.4232 1.5440 2.0053 Frc consts -- 2.7960 1.3172 1.7611 IR Inten -- 108.1795 5.2176 31.2970 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 0.01 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 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.03 -0.01 14 6 0.02 -0.02 -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 -0.00 0.00 -0.00 0.00 0.03 0.04 0.02 17 6 0.19 0.19 0.21 -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 0.05 0.01 0.05 20 6 -0.08 0.03 -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 -0.04 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 0.08 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 0.26 0.03 0.37 35 1 -0.03 -0.39 -0.03 -0.00 -0.00 -0.00 -0.18 -0.37 -0.14 36 1 0.01 0.01 0.04 0.00 0.01 -0.03 0.04 0.07 -0.12 37 1 0.00 -0.01 -0.01 0.03 -0.08 -0.10 0.07 -0.18 -0.25 38 1 -0.00 -0.00 0.00 -0.06 -0.10 0.32 0.05 -0.00 -0.22 39 1 0.00 -0.00 0.00 0.14 -0.52 -0.41 -0.04 0.11 0.13 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 0.05 -0.14 -0.17 42 1 -0.21 0.03 0.17 0.01 -0.00 -0.01 0.24 -0.02 -0.09 43 1 0.15 -0.01 -0.11 -0.01 -0.00 0.00 -0.17 -0.02 0.08 82 83 84 A A A Frequencies -- 1224.4499 1230.1520 1232.5464 Red. masses -- 1.9838 1.6431 2.5481 Frc consts -- 1.7524 1.4650 2.2807 IR Inten -- 145.4578 8.2685 307.0838 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 -0.01 0.00 4 8 -0.01 0.00 0.00 -0.00 0.02 0.00 -0.00 0.03 0.00 5 1 0.02 -0.16 0.04 0.01 -0.06 0.03 0.01 -0.03 0.02 6 7 -0.00 -0.00 0.01 0.01 0.07 -0.07 -0.00 -0.07 0.02 7 7 0.00 -0.00 -0.00 -0.02 0.03 0.06 0.02 0.02 -0.09 8 7 -0.00 0.01 0.00 0.02 -0.06 -0.06 -0.04 -0.04 0.13 9 7 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 0.08 0.05 10 7 0.01 -0.02 -0.06 -0.01 0.01 0.02 -0.01 0.01 0.03 11 6 -0.00 0.00 0.00 0.01 -0.03 -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 0.02 -0.06 14 6 -0.01 0.02 -0.02 -0.00 -0.08 -0.03 -0.00 -0.10 -0.02 15 6 0.08 0.00 0.08 0.03 0.00 0.03 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 -0.01 -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 -0.02 -0.03 20 6 -0.01 0.05 -0.02 -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 -0.13 -0.01 23 6 -0.01 0.04 0.04 -0.00 0.01 0.00 -0.01 0.06 0.02 24 6 -0.00 0.00 0.02 -0.00 -0.01 0.01 -0.01 -0.06 0.04 25 6 0.01 -0.01 -0.05 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 0.02 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 0.02 0.06 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 0.03 0.02 0.09 -0.46 -0.21 -0.07 0.40 0.15 33 1 0.01 -0.03 -0.05 -0.15 0.32 0.54 0.09 -0.16 -0.37 34 1 -0.25 -0.02 -0.35 -0.13 -0.01 -0.18 -0.10 -0.00 -0.14 35 1 0.20 0.39 0.15 0.14 0.26 0.11 0.12 0.21 0.09 36 1 0.01 0.00 -0.05 0.02 0.04 -0.05 0.04 0.10 -0.16 37 1 0.05 -0.14 -0.20 0.02 -0.04 -0.07 0.06 -0.13 -0.23 38 1 0.09 0.00 -0.40 -0.03 -0.00 0.15 -0.04 0.01 0.20 39 1 -0.05 0.14 0.17 0.01 -0.03 -0.03 0.00 -0.01 -0.00 40 1 -0.04 0.00 0.16 -0.00 -0.00 0.01 -0.03 0.00 0.11 41 1 0.09 -0.27 -0.30 -0.04 0.13 0.12 -0.08 0.28 0.24 42 1 -0.03 0.01 0.01 0.14 0.01 0.00 0.22 -0.03 -0.13 43 1 -0.02 -0.00 0.01 -0.14 -0.03 0.07 -0.19 -0.04 0.05 85 86 87 A A A Frequencies -- 1247.3540 1251.5259 1287.6508 Red. masses -- 3.3613 2.4862 1.5882 Frc consts -- 3.0813 2.2944 1.5515 IR Inten -- 212.4107 135.8263 153.4133 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -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 -0.01 0.01 -0.01 0.07 -0.04 0.01 5 1 0.03 -0.22 -0.03 0.02 -0.10 -0.00 -0.15 0.92 -0.00 6 7 -0.01 0.03 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 7 7 -0.01 -0.03 0.05 -0.00 0.01 0.00 -0.00 -0.02 0.01 8 7 0.03 0.08 -0.10 -0.00 -0.02 0.01 0.01 0.04 -0.05 9 7 -0.02 0.09 0.09 -0.02 0.11 0.09 -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 -0.02 -0.00 0.01 0.01 0.01 -0.02 -0.02 13 6 -0.02 -0.05 0.05 -0.01 0.01 -0.01 0.03 -0.03 0.03 14 6 -0.00 0.19 0.10 0.00 -0.03 0.05 -0.14 -0.01 -0.03 15 6 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.03 0.00 16 6 -0.02 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 0.00 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 0.02 0.04 0.02 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 0.04 -0.00 -0.12 0.02 0.05 -0.06 0.02 0.02 0.00 22 6 0.01 -0.11 -0.07 0.02 -0.13 -0.10 0.00 -0.04 -0.03 23 6 -0.02 0.10 0.06 0.03 -0.02 -0.10 0.00 -0.01 -0.00 24 6 -0.02 -0.08 0.09 0.01 -0.14 -0.02 0.00 0.02 -0.00 25 6 0.04 -0.11 -0.11 -0.03 -0.02 0.14 0.00 -0.01 -0.01 26 6 0.00 0.03 -0.03 0.01 0.00 -0.06 0.00 0.00 -0.01 27 6 -0.01 0.00 0.04 -0.00 0.04 -0.00 -0.00 0.00 0.01 28 6 0.01 -0.03 -0.03 -0.02 -0.01 0.08 -0.00 -0.01 0.01 29 6 -0.01 0.05 0.00 0.01 -0.02 -0.03 -0.00 0.01 -0.00 30 6 0.00 0.01 -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 0.02 -0.16 -0.05 0.01 -0.05 -0.03 -0.00 0.01 0.02 33 1 -0.01 -0.01 0.09 -0.02 0.04 0.06 0.01 -0.03 -0.03 34 1 0.05 0.01 0.05 0.01 0.00 0.01 -0.05 -0.00 -0.05 35 1 -0.13 -0.29 -0.13 -0.00 -0.03 -0.01 0.05 0.17 0.07 36 1 0.04 0.02 -0.32 -0.01 0.04 0.03 0.03 0.04 -0.14 37 1 0.09 -0.20 -0.35 -0.15 0.50 0.57 -0.02 0.03 0.06 38 1 -0.00 0.01 0.03 0.09 0.07 -0.44 -0.00 -0.01 0.02 39 1 -0.02 0.06 0.08 -0.00 0.05 0.00 -0.01 0.02 0.02 40 1 -0.05 0.01 0.22 0.04 0.01 -0.18 -0.00 0.00 0.01 41 1 -0.06 0.25 0.18 0.02 -0.05 -0.07 0.00 -0.01 -0.01 42 1 -0.28 0.02 0.10 0.06 -0.01 -0.01 -0.06 0.01 -0.07 43 1 0.24 0.07 -0.06 -0.03 -0.02 -0.01 0.07 0.02 0.03 88 89 90 A A A Frequencies -- 1307.4798 1313.1426 1314.0109 Red. masses -- 2.8837 3.6421 1.9761 Frc consts -- 2.9045 3.7002 2.0103 IR Inten -- 28.1231 1032.6840 277.3503 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 -0.01 -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 -0.04 0.00 0.04 -0.28 0.02 -0.01 0.06 -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 -0.00 0.01 0.01 -0.03 8 7 0.02 -0.03 -0.09 0.00 -0.01 0.02 -0.00 -0.03 0.03 9 7 0.00 0.00 -0.01 -0.05 -0.05 0.22 -0.02 -0.02 0.08 10 7 -0.00 0.00 0.00 0.00 0.00 -0.00 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 0.01 -0.01 0.00 0.03 13 6 -0.01 0.00 0.04 -0.03 0.01 -0.00 0.00 0.01 -0.02 14 6 0.01 0.01 -0.01 0.04 0.01 0.04 -0.02 -0.04 0.06 15 6 0.00 0.00 0.00 -0.00 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 0.00 0.02 17 6 -0.00 -0.00 0.00 -0.00 0.01 -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 0.01 -0.02 0.02 -0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 0.02 -0.01 21 6 -0.00 0.01 0.02 0.00 0.03 -0.02 0.01 -0.05 -0.07 22 6 -0.01 -0.02 0.03 0.02 -0.12 -0.11 0.04 0.09 -0.15 23 6 0.00 -0.00 -0.01 0.01 -0.12 -0.06 -0.01 0.00 0.03 24 6 0.00 -0.01 -0.01 0.00 0.23 -0.02 -0.01 0.05 0.04 25 6 -0.00 0.01 0.01 0.02 0.15 -0.15 0.02 -0.06 -0.05 26 6 -0.00 -0.00 0.01 0.00 -0.04 0.01 0.01 0.01 -0.05 27 6 0.00 -0.00 -0.01 0.01 -0.08 0.01 -0.01 0.02 0.03 28 6 -0.00 0.00 -0.00 -0.00 0.07 -0.02 0.00 -0.05 0.02 29 6 0.00 -0.00 0.00 -0.01 -0.01 0.07 0.00 0.03 -0.02 30 6 -0.00 0.00 0.00 0.01 -0.07 -0.03 -0.00 0.02 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 32 1 -0.19 0.59 0.56 -0.00 0.01 -0.00 -0.02 0.06 0.06 33 1 -0.06 0.07 0.23 0.01 -0.01 -0.01 -0.03 0.04 0.09 34 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.03 0.00 0.03 35 1 -0.01 -0.02 -0.01 -0.03 -0.01 0.00 0.03 0.07 0.05 36 1 0.05 0.04 -0.21 0.10 0.07 -0.38 -0.22 -0.16 0.87 37 1 -0.00 0.01 0.01 -0.07 0.14 0.31 0.00 -0.05 -0.04 38 1 0.00 0.00 -0.02 -0.09 -0.13 0.47 -0.02 -0.02 0.11 39 1 0.00 -0.01 -0.01 -0.06 0.14 0.19 -0.02 0.05 0.06 40 1 0.00 -0.00 -0.02 0.01 0.01 -0.05 -0.01 0.02 0.05 41 1 0.00 -0.01 -0.01 0.06 -0.23 -0.16 -0.01 0.03 0.01 42 1 0.01 0.01 0.02 0.10 -0.02 -0.00 -0.01 0.01 0.06 43 1 -0.09 0.03 0.13 0.09 0.01 -0.09 0.03 -0.05 -0.09 91 92 93 A A A Frequencies -- 1327.0513 1340.4474 1352.6214 Red. masses -- 3.2795 6.8993 2.2319 Frc consts -- 3.4028 7.3039 2.4059 IR Inten -- 257.8732 2.7427 142.9470 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 -0.01 -0.00 -0.00 -0.00 4 8 0.01 -0.01 -0.00 -0.05 0.02 -0.01 0.01 -0.01 0.00 5 1 -0.02 0.12 -0.01 0.07 -0.49 0.01 -0.02 0.08 0.01 6 7 0.00 0.01 -0.01 -0.01 -0.01 0.04 0.04 0.02 -0.14 7 7 0.00 0.00 -0.01 -0.00 -0.02 0.01 0.00 0.05 -0.01 8 7 -0.00 -0.00 0.01 0.01 0.02 -0.05 -0.03 -0.03 0.16 9 7 -0.01 0.04 0.02 0.01 -0.00 -0.02 0.00 -0.02 -0.01 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 0.02 -0.04 -0.05 12 6 -0.00 -0.00 0.00 0.01 0.00 -0.04 -0.03 -0.03 0.13 13 6 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.01 -0.00 -0.07 14 6 -0.03 -0.01 0.03 0.09 0.07 0.03 -0.02 0.06 -0.03 15 6 -0.00 -0.02 -0.00 -0.07 -0.28 -0.05 0.01 0.00 0.01 16 6 0.01 0.01 0.01 0.15 -0.05 0.18 0.01 -0.01 0.01 17 6 -0.00 0.00 -0.00 -0.10 0.28 -0.12 -0.01 0.01 -0.02 18 6 0.00 -0.01 0.00 -0.07 -0.27 -0.07 -0.02 -0.02 -0.02 19 6 -0.00 0.01 -0.00 0.16 -0.03 0.18 0.03 -0.00 0.03 20 6 -0.01 0.00 -0.01 -0.06 0.32 -0.11 -0.00 0.01 -0.01 21 6 0.02 -0.00 -0.05 -0.01 -0.02 0.01 -0.01 0.00 0.02 22 6 0.01 0.01 -0.04 -0.01 0.00 0.03 -0.01 -0.01 0.03 23 6 0.00 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.00 24 6 -0.00 -0.10 0.01 0.00 -0.01 -0.00 0.00 0.05 -0.01 25 6 -0.00 0.11 -0.02 -0.00 -0.02 0.02 0.00 -0.06 0.02 26 6 -0.03 -0.04 0.14 -0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.02 -0.12 -0.05 -0.00 0.01 0.00 -0.01 0.03 0.03 28 6 -0.01 0.28 -0.09 -0.00 0.01 -0.00 -0.00 0.02 -0.00 29 6 -0.02 -0.06 0.11 0.00 -0.00 -0.01 0.01 0.00 -0.04 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 -0.00 0.00 32 1 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.02 -0.04 33 1 -0.01 0.02 0.04 0.02 -0.00 -0.05 -0.02 -0.06 0.11 34 1 0.01 0.01 0.00 -0.01 -0.04 -0.06 -0.05 -0.01 -0.06 35 1 0.02 0.02 0.01 0.12 0.24 0.14 -0.02 -0.00 -0.01 36 1 -0.10 -0.05 0.36 0.07 0.00 -0.17 0.07 0.03 -0.26 37 1 -0.01 0.06 0.02 0.00 -0.01 -0.01 -0.01 0.01 0.05 38 1 0.09 0.05 -0.43 0.02 0.02 -0.09 0.03 0.03 -0.18 39 1 0.08 -0.31 -0.20 0.02 -0.06 -0.05 0.04 -0.16 -0.13 40 1 -0.07 -0.11 0.37 -0.01 -0.01 0.06 -0.04 -0.05 0.22 41 1 -0.08 0.27 0.23 -0.01 0.05 0.04 -0.03 0.12 0.10 42 1 -0.05 0.01 0.03 0.02 -0.01 -0.06 -0.28 0.02 0.31 43 1 -0.01 -0.02 -0.01 -0.14 0.06 0.18 0.46 -0.09 -0.49 94 95 96 A A A Frequencies -- 1353.3963 1377.3949 1397.1356 Red. masses -- 1.9632 1.3543 2.8675 Frc consts -- 2.1187 1.5139 3.2978 IR Inten -- 713.5120 32.4297 0.6755 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 5 1 0.02 -0.10 0.01 0.01 -0.03 0.01 0.01 -0.03 -0.01 6 7 -0.01 -0.01 0.06 0.00 -0.00 -0.00 0.02 0.02 -0.10 7 7 -0.00 -0.02 0.00 -0.00 0.02 0.01 -0.05 0.08 0.14 8 7 0.02 0.01 -0.06 0.03 0.00 -0.03 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 0.02 0.00 -0.01 -0.01 0.05 -0.14 -0.16 12 6 0.01 0.02 -0.04 -0.01 -0.00 0.03 -0.04 -0.07 0.18 13 6 -0.03 0.00 0.04 -0.12 0.00 0.08 0.03 -0.03 -0.00 14 6 0.02 -0.03 -0.01 -0.00 -0.01 -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 0.03 -0.01 18 6 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.03 0.02 0.03 19 6 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.03 -0.02 -0.03 20 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.02 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 0.14 -0.02 -0.00 -0.03 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.12 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 0.06 0.07 0.00 -0.01 -0.01 -0.00 0.00 0.00 28 6 -0.00 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.02 0.01 -0.09 -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 -0.00 0.01 0.02 -0.02 0.07 0.02 -0.02 0.34 0.03 33 1 0.02 0.01 -0.07 0.03 -0.08 -0.08 0.09 -0.40 -0.28 34 1 0.02 -0.01 0.03 0.01 0.02 0.01 0.11 -0.02 0.14 35 1 -0.01 -0.00 0.00 0.04 0.11 0.04 0.00 -0.07 -0.01 36 1 0.03 0.01 -0.09 -0.02 -0.01 0.03 -0.01 -0.01 0.04 37 1 -0.03 0.03 0.13 0.01 -0.01 -0.03 -0.00 0.00 0.00 38 1 0.07 0.05 -0.35 -0.00 0.00 0.00 -0.00 -0.00 0.00 39 1 0.10 -0.36 -0.26 -0.01 0.04 0.02 0.00 -0.00 -0.00 40 1 -0.10 -0.10 0.52 0.01 0.01 -0.06 -0.00 -0.00 0.01 41 1 -0.08 0.27 0.23 0.00 -0.01 -0.01 -0.00 -0.00 0.00 42 1 0.23 -0.03 -0.16 0.59 -0.13 -0.27 0.09 0.00 -0.37 43 1 -0.07 0.05 0.12 0.59 0.11 -0.36 -0.41 -0.00 0.35 97 98 99 A A A Frequencies -- 1402.9961 1411.0342 1441.6921 Red. masses -- 3.0209 3.0964 2.9211 Frc consts -- 3.5035 3.6323 3.5771 IR Inten -- 77.4669 258.5807 206.9348 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 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 4 8 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.01 -0.10 0.02 -0.00 -0.03 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 0.01 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 -0.02 0.01 -0.02 -0.02 -0.00 0.00 0.00 12 6 -0.00 -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 -0.01 -0.00 0.00 14 6 0.04 0.02 0.04 -0.00 -0.06 -0.01 -0.01 0.00 0.00 15 6 -0.13 -0.01 -0.14 0.02 0.20 0.01 -0.00 -0.01 -0.00 16 6 0.05 0.12 0.05 0.06 -0.04 0.08 0.01 0.00 0.01 17 6 0.12 -0.10 0.13 -0.06 -0.12 -0.07 -0.00 -0.01 -0.00 18 6 -0.11 -0.11 -0.11 -0.07 0.04 -0.08 0.00 0.01 0.00 19 6 0.02 0.12 0.01 0.18 -0.01 0.19 0.00 0.00 0.00 20 6 0.06 -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 0.08 0.02 0.00 -0.00 -0.00 33 1 0.01 -0.04 -0.02 0.03 -0.07 -0.09 -0.00 0.00 0.01 34 1 -0.21 0.16 -0.28 -0.46 -0.01 -0.60 -0.02 0.01 -0.02 35 1 0.18 0.71 0.22 -0.20 -0.24 -0.17 -0.00 -0.02 -0.01 36 1 0.00 0.00 -0.04 -0.04 -0.01 0.17 -0.02 -0.00 0.06 37 1 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.03 -0.03 -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 -0.42 -0.20 40 1 -0.00 -0.00 0.02 0.00 0.01 -0.01 -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 0.05 0.13 0.01 -0.19 0.03 -0.01 -0.02 43 1 -0.17 0.02 0.16 -0.06 -0.07 -0.01 0.02 0.01 -0.01 100 101 102 A A A Frequencies -- 1456.7760 1470.1182 1481.8277 Red. masses -- 2.2929 4.7764 1.3871 Frc consts -- 2.8670 6.0822 1.7945 IR Inten -- 46.4690 153.6587 9.1231 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 0.07 -0.21 0.00 0.00 -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 0.02 -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 -0.00 24 6 -0.00 0.01 0.01 -0.10 0.02 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 0.00 0.01 -0.11 0.29 0.43 -0.00 0.01 0.01 38 1 0.00 0.00 -0.00 -0.07 -0.07 0.36 -0.00 -0.00 0.02 39 1 -0.00 0.01 0.01 -0.06 0.13 0.21 -0.00 0.00 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 0.09 0.12 -0.00 0.00 0.00 42 1 0.50 -0.23 0.11 -0.00 0.02 -0.11 0.15 -0.15 0.72 43 1 0.05 0.54 0.42 0.01 -0.08 -0.07 0.16 0.52 0.28 103 104 105 A A A Frequencies -- 1539.5725 1541.4410 1544.2974 Red. masses -- 3.5039 2.9255 6.2553 Frc consts -- 4.8933 4.0955 8.7894 IR Inten -- 93.3371 52.9447 1338.5412 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 0.01 -0.00 0.01 -0.00 0.00 -0.05 0.02 6 7 0.04 -0.05 -0.13 0.02 -0.03 -0.08 -0.01 0.01 0.04 7 7 0.02 -0.09 -0.06 0.01 -0.05 -0.03 -0.00 0.02 0.01 8 7 0.02 -0.01 -0.09 0.02 -0.01 -0.06 -0.01 0.00 0.03 9 7 -0.00 0.01 0.01 0.00 -0.00 -0.02 -0.00 -0.02 0.01 10 7 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.00 0.00 0.01 11 6 -0.05 0.18 0.13 -0.03 0.10 0.08 0.01 -0.04 -0.03 12 6 -0.06 0.07 0.21 -0.04 0.05 0.13 0.02 -0.02 -0.06 13 6 0.01 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.00 0.01 14 6 0.01 0.01 -0.01 -0.01 -0.00 0.02 0.01 0.04 0.03 15 6 -0.03 -0.05 -0.03 0.01 0.01 0.01 -0.14 -0.29 -0.13 16 6 0.02 0.03 0.03 -0.00 -0.01 -0.00 0.14 0.15 0.15 17 6 -0.00 -0.06 0.00 -0.00 0.02 -0.00 -0.03 -0.30 -0.02 18 6 0.01 0.06 0.01 -0.00 -0.01 -0.00 0.09 0.31 0.09 19 6 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.06 -0.09 -0.06 20 6 0.00 0.04 -0.00 0.00 -0.01 0.00 0.01 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 0.03 -0.07 -0.02 -0.02 0.06 -0.02 -0.02 0.05 23 6 -0.00 0.02 0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.03 24 6 0.01 -0.04 -0.03 -0.02 0.05 0.08 -0.00 0.07 0.01 25 6 -0.02 0.04 0.08 0.04 -0.07 -0.13 0.01 -0.02 -0.04 26 6 0.01 0.03 -0.06 -0.01 -0.04 0.09 -0.01 -0.01 0.04 27 6 0.01 -0.07 -0.03 -0.02 0.10 0.05 -0.01 0.03 0.01 28 6 -0.02 0.02 0.08 0.03 -0.03 -0.12 0.01 -0.02 -0.02 29 6 0.01 0.04 -0.07 -0.02 -0.06 0.12 -0.00 -0.01 0.02 30 6 0.01 -0.07 -0.02 -0.02 0.11 0.03 -0.00 0.02 0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.07 -0.46 -0.12 0.04 -0.27 -0.07 -0.02 0.11 0.03 33 1 0.10 -0.30 -0.33 0.06 -0.18 -0.21 -0.03 0.08 0.09 34 1 -0.05 0.04 -0.07 0.01 -0.01 0.01 -0.24 0.19 -0.36 35 1 -0.03 -0.06 -0.04 0.01 0.01 0.01 -0.15 -0.36 -0.22 36 1 0.04 -0.01 -0.12 -0.03 0.01 0.11 -0.01 0.00 0.03 37 1 0.01 -0.02 -0.04 -0.02 0.04 0.08 -0.01 0.02 0.04 38 1 -0.06 -0.02 0.28 0.08 0.04 -0.41 0.03 0.01 -0.14 39 1 -0.06 0.17 0.17 0.08 -0.26 -0.25 0.02 -0.06 -0.08 40 1 -0.05 -0.02 0.26 0.08 0.03 -0.40 0.02 0.01 -0.09 41 1 -0.06 0.16 0.18 0.09 -0.25 -0.28 0.02 -0.05 -0.05 42 1 -0.00 -0.02 0.07 0.03 -0.02 0.06 -0.07 0.03 -0.05 43 1 -0.06 0.08 0.14 -0.02 0.07 0.09 0.03 -0.08 -0.08 106 107 108 A A A Frequencies -- 1562.8536 1593.8712 1607.8995 Red. masses -- 6.2615 6.2995 7.4258 Frc consts -- 9.0109 9.4290 11.3112 IR Inten -- 292.4819 9.8748 11.7823 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 -0.01 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 -0.00 0.01 -0.11 0.13 -0.12 16 6 -0.02 0.02 -0.02 -0.02 0.01 -0.03 0.26 -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 -0.02 0.12 19 6 0.02 -0.02 0.03 0.02 -0.00 0.02 -0.18 0.06 -0.21 20 6 -0.01 0.04 -0.01 -0.01 0.02 -0.01 0.11 -0.26 0.15 21 6 -0.12 -0.13 0.37 -0.03 -0.03 0.09 -0.03 -0.02 0.08 22 6 0.10 0.13 -0.36 0.03 0.02 -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 0.03 -0.11 -0.06 0.00 0.32 -0.16 0.00 0.02 -0.01 26 6 0.01 0.02 -0.04 -0.02 -0.18 0.16 0.00 -0.01 0.01 27 6 -0.01 -0.02 0.04 -0.04 0.26 0.05 -0.00 0.02 0.01 28 6 0.01 0.09 -0.10 0.02 -0.30 0.07 0.00 -0.02 -0.00 29 6 -0.02 -0.07 0.12 0.01 0.15 -0.12 -0.00 0.01 0.00 30 6 -0.01 0.10 0.01 0.03 -0.21 -0.02 0.00 -0.01 -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 0.05 0.06 -0.00 0.00 0.01 -0.00 0.00 0.01 34 1 0.01 0.02 0.01 0.03 0.01 0.04 -0.37 -0.08 -0.45 35 1 -0.03 0.01 -0.01 -0.00 0.02 -0.00 0.02 -0.22 0.07 36 1 0.17 -0.05 -0.54 0.04 -0.01 -0.12 0.03 0.00 -0.13 37 1 -0.03 0.08 0.13 -0.02 0.08 0.08 -0.01 0.02 0.02 38 1 0.00 0.02 -0.02 0.10 -0.11 -0.40 0.01 -0.01 -0.02 39 1 0.01 -0.10 -0.02 0.10 -0.22 -0.36 0.01 -0.02 -0.03 40 1 0.06 -0.01 -0.27 -0.06 0.10 0.21 -0.00 0.01 0.00 41 1 0.06 -0.15 -0.20 -0.06 0.07 0.23 -0.00 0.00 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 -0.00 0.00 -0.01 -0.02 0.00 109 110 111 A A A Frequencies -- 1644.6711 2322.7777 3098.3460 Red. masses -- 5.6132 12.6817 1.0645 Frc consts -- 8.9458 40.3128 6.0210 IR Inten -- 5.8988 295.5705 11.6674 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 -0.07 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 0.27 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 0.07 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 0.09 0.39 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 -- 3127.1430 3178.2752 3198.5532 Red. masses -- 1.0884 1.1025 1.0893 Frc consts -- 6.2708 6.5619 6.5660 IR Inten -- 212.2045 0.6320 4.7176 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 -0.06 -0.01 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 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 -0.02 -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 0.62 -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 0.65 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.44 0.51 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.26 0.04 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.09 0.10 42 1 -0.00 -0.00 -0.00 0.23 0.88 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.20 0.22 -0.26 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3200.1763 3203.7601 3205.9354 Red. masses -- 1.0901 1.0886 1.0910 Frc consts -- 6.5773 6.5834 6.6066 IR Inten -- 0.6853 28.2745 4.0033 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 -0.01 0.01 -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 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 0.03 -0.19 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 0.02 0.15 -0.17 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.12 0.84 0.13 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.04 -0.26 0.31 -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 -- 3211.6506 3215.8061 3248.4107 Red. masses -- 1.0954 1.0947 1.0976 Frc consts -- 6.6572 6.6703 6.8240 IR Inten -- 12.2738 3.3666 3.1096 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 -0.01 -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 0.69 0.10 -0.01 0.09 0.01 -0.00 0.00 0.00 39 1 0.06 0.44 -0.52 0.01 0.07 -0.08 0.00 0.00 -0.00 40 1 -0.01 0.04 0.01 0.06 -0.41 -0.07 0.00 -0.00 -0.00 41 1 0.01 0.09 -0.10 -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 -- 3251.2826 3268.8631 3791.6397 Red. masses -- 1.0940 1.1005 1.0664 Frc consts -- 6.8135 6.9287 9.0328 IR Inten -- 65.9380 3.2994 73.2555 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 0.09 -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 0.15 0.80 -0.56 -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 -- 5882.51863******************** X -0.20501 0.69869 0.68542 Y 0.01494 -0.69798 0.71596 Z 0.97865 0.15702 0.13265 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01472 0.00278 0.00263 Rotational constants (GHZ): 0.30680 0.05802 0.05478 Zero-point vibrational energy 791187.3 (Joules/Mol) 189.09831 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.69 29.91 39.98 40.37 59.39 (Kelvin) 62.38 82.63 88.61 120.93 148.71 179.37 198.97 214.85 236.02 247.66 268.57 316.59 338.50 389.41 406.80 415.45 443.15 491.99 514.30 543.70 555.85 571.38 583.69 635.88 644.01 660.91 669.74 697.57 770.53 778.73 798.87 806.65 828.10 835.45 846.92 872.59 907.47 931.81 945.93 951.09 965.10 990.53 1029.39 1053.37 1074.59 1077.94 1131.99 1161.57 1193.21 1213.51 1220.30 1223.39 1251.58 1256.16 1268.19 1291.50 1292.91 1308.90 1323.25 1355.36 1397.83 1418.79 1425.31 1442.59 1458.29 1464.76 1480.93 1484.45 1555.23 1626.43 1647.01 1655.63 1665.06 1694.01 1731.26 1756.61 1761.71 1769.91 1773.36 1794.66 1800.67 1852.64 1881.17 1889.32 1890.57 1909.33 1928.60 1946.12 1947.24 1981.76 2010.17 2018.60 2030.16 2074.27 2095.98 2115.17 2132.02 2215.10 2217.79 2221.90 2248.60 2293.23 2313.41 2366.31 3341.96 4457.83 4499.26 4572.83 4602.00 4604.34 4609.50 4612.63 4620.85 4626.83 4673.74 4677.87 4703.16 5455.32 Zero-point correction= 0.301347 (Hartree/Particle) Thermal correction to Energy= 0.326594 Thermal correction to Enthalpy= 0.327538 Thermal correction to Gibbs Free Energy= 0.241905 Sum of electronic and zero-point Energies= -1754.832725 Sum of electronic and thermal Energies= -1754.807479 Sum of electronic and thermal Enthalpies= -1754.806535 Sum of electronic and thermal Free Energies= -1754.892167 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 204.941 96.277 180.229 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.042 Vibrational 203.163 90.316 99.183 Vibration 1 0.593 1.986 7.387 Vibration 2 0.593 1.986 6.557 Vibration 3 0.593 1.984 5.981 Vibration 4 0.593 1.984 5.962 Vibration 5 0.594 1.981 5.197 Vibration 6 0.595 1.980 5.099 Vibration 7 0.596 1.975 4.543 Vibration 8 0.597 1.973 4.406 Vibration 9 0.601 1.960 3.794 Vibration 10 0.605 1.947 3.390 Vibration 11 0.610 1.928 3.027 Vibration 12 0.614 1.915 2.827 Vibration 13 0.618 1.903 2.681 Vibration 14 0.623 1.887 2.503 Vibration 15 0.626 1.877 2.412 Vibration 16 0.632 1.858 2.261 Vibration 17 0.647 1.811 1.959 Vibration 18 0.655 1.787 1.838 Vibration 19 0.674 1.727 1.592 Vibration 20 0.682 1.706 1.517 Vibration 21 0.685 1.695 1.481 Vibration 22 0.698 1.658 1.373 Vibration 23 0.721 1.592 1.203 Vibration 24 0.733 1.560 1.133 Vibration 25 0.748 1.517 1.048 Vibration 26 0.755 1.499 1.014 Vibration 27 0.764 1.476 0.973 Vibration 28 0.771 1.458 0.942 Vibration 29 0.802 1.379 0.820 Vibration 30 0.807 1.366 0.803 Vibration 31 0.817 1.340 0.768 Vibration 32 0.823 1.327 0.750 Vibration 33 0.841 1.284 0.697 Vibration 34 0.891 1.171 0.575 Vibration 35 0.896 1.159 0.563 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 0.937 1.073 0.484 Vibration 40 0.946 1.056 0.470 Vibration 41 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.538861-111 -111.268523 -256.205243 Total V=0 0.219538D+28 27.341509 62.956152 Vib (Bot) 0.570852-127 -127.243476 -292.988932 Vib (Bot) 1 0.151364D+02 1.180022 2.717100 Vib (Bot) 2 0.996274D+01 0.998379 2.298852 Vib (Bot) 3 0.745194D+01 0.872269 2.008475 Vib (Bot) 4 0.737935D+01 0.868018 1.998685 Vib (Bot) 5 0.501173D+01 0.699988 1.611781 Vib (Bot) 6 0.477069D+01 0.678581 1.562490 Vib (Bot) 7 0.359653D+01 0.555884 1.279970 Vib (Bot) 8 0.335223D+01 0.525334 1.209627 Vib (Bot) 9 0.244862D+01 0.388921 0.895524 Vib (Bot) 10 0.198434D+01 0.297616 0.685287 Vib (Bot) 11 0.163742D+01 0.214161 0.493124 Vib (Bot) 12 0.147102D+01 0.167618 0.385955 Vib (Bot) 13 0.135812D+01 0.132939 0.306103 Vib (Bot) 14 0.123085D+01 0.090204 0.207703 Vib (Bot) 15 0.116995D+01 0.068169 0.156965 Vib (Bot) 16 0.107348D+01 0.030795 0.070909 Vib (Bot) 17 0.898923D+00 -0.046278 -0.106558 Vib (Bot) 18 0.835206D+00 -0.078206 -0.180077 Vib (Bot) 19 0.713808D+00 -0.146418 -0.337141 Vib (Bot) 20 0.679001D+00 -0.168129 -0.387132 Vib (Bot) 21 0.662720D+00 -0.178670 -0.411403 Vib (Bot) 22 0.614636D+00 -0.211382 -0.486726 Vib (Bot) 23 0.542351D+00 -0.265719 -0.611841 Vib (Bot) 24 0.513626D+00 -0.289353 -0.666261 Vib (Bot) 25 0.479165D+00 -0.319515 -0.735711 Vib (Bot) 26 0.465920D+00 -0.331688 -0.763741 Vib (Bot) 27 0.449756D+00 -0.347023 -0.799049 Vib (Bot) 28 0.437513D+00 -0.359009 -0.826648 Vib (Bot) 29 0.390534D+00 -0.408341 -0.940239 Vib (Bot) 30 0.383859D+00 -0.415829 -0.957481 Vib (Bot) 31 0.370472D+00 -0.431244 -0.992977 Vib (Bot) 32 0.363730D+00 -0.439221 -1.011344 Vib (Bot) 33 0.343524D+00 -0.464042 -1.068497 Vib (Bot) 34 0.297081D+00 -0.527125 -1.213750 Vib (Bot) 35 0.292380D+00 -0.534052 -1.229701 Vib (Bot) 36 0.281211D+00 -0.550967 -1.268649 Vib (Bot) 37 0.277044D+00 -0.557451 -1.283579 Vib (Bot) 38 0.265932D+00 -0.575230 -1.324515 Vib (Bot) 39 0.262252D+00 -0.581282 -1.338450 Vib (Bot) 40 0.256629D+00 -0.590695 -1.360125 Vib (Bot) 41 0.244563D+00 -0.611610 -1.408284 Vib (V=0) 0.232571D+12 11.366556 26.172463 Vib (V=0) 1 0.156446D+02 1.194365 2.750127 Vib (V=0) 2 0.104753D+02 1.020166 2.349018 Vib (V=0) 3 0.796870D+01 0.901387 2.075521 Vib (V=0) 4 0.789627D+01 0.897422 2.066390 Vib (V=0) 5 0.553661D+01 0.743244 1.711382 Vib (V=0) 6 0.529682D+01 0.724015 1.667106 Vib (V=0) 7 0.413112D+01 0.616068 1.418549 Vib (V=0) 8 0.388932D+01 0.589873 1.358233 Vib (V=0) 9 0.299915D+01 0.476998 1.098328 Vib (V=0) 10 0.254636D+01 0.405921 0.934667 Vib (V=0) 11 0.221206D+01 0.344797 0.793925 Vib (V=0) 12 0.205367D+01 0.312531 0.719629 Vib (V=0) 13 0.194724D+01 0.289419 0.666411 Vib (V=0) 14 0.182853D+01 0.262101 0.603511 Vib (V=0) 15 0.177232D+01 0.248542 0.572288 Vib (V=0) 16 0.168422D+01 0.226398 0.521300 Vib (V=0) 17 0.152862D+01 0.184300 0.424366 Vib (V=0) 18 0.147343D+01 0.168330 0.387594 Vib (V=0) 19 0.137151D+01 0.137198 0.315909 Vib (V=0) 20 0.134323D+01 0.128151 0.295080 Vib (V=0) 21 0.133018D+01 0.123910 0.285314 Vib (V=0) 22 0.129232D+01 0.111371 0.256442 Vib (V=0) 23 0.123766D+01 0.092602 0.213224 Vib (V=0) 24 0.121681D+01 0.085221 0.196230 Vib (V=0) 25 0.119253D+01 0.076470 0.176078 Vib (V=0) 26 0.118343D+01 0.073144 0.168420 Vib (V=0) 27 0.117252D+01 0.069120 0.159154 Vib (V=0) 28 0.116439D+01 0.066100 0.152200 Vib (V=0) 29 0.113444D+01 0.054782 0.126141 Vib (V=0) 30 0.113035D+01 0.053215 0.122532 Vib (V=0) 31 0.112229D+01 0.050107 0.115375 Vib (V=0) 32 0.111830D+01 0.048560 0.111813 Vib (V=0) 33 0.110664D+01 0.044005 0.101326 Vib (V=0) 34 0.108160D+01 0.034066 0.078440 Vib (V=0) 35 0.107921D+01 0.033107 0.076231 Vib (V=0) 36 0.107365D+01 0.030865 0.071068 Vib (V=0) 37 0.107162D+01 0.030042 0.069175 Vib (V=0) 38 0.106632D+01 0.027888 0.064215 Vib (V=0) 39 0.106460D+01 0.027187 0.062601 Vib (V=0) 40 0.106201D+01 0.026130 0.060166 Vib (V=0) 41 0.105661D+01 0.023913 0.055062 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277940D+08 7.443951 17.140330 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005803 -0.000009661 0.000010076 2 9 -0.000000516 0.000001814 0.000002043 3 9 0.000014440 0.000011069 0.000017396 4 8 -0.000003279 -0.000018206 -0.000004096 5 1 -0.000003105 0.000001689 0.000003004 6 7 0.000006107 0.000002617 0.000005043 7 7 0.000011558 -0.000005713 -0.000001401 8 7 -0.000009012 -0.000003054 0.000010024 9 7 0.000001180 -0.000011740 -0.000012186 10 7 -0.000000268 -0.000000500 0.000009426 11 6 -0.000010492 0.000008642 -0.000014896 12 6 -0.000003665 -0.000003141 -0.000011826 13 6 -0.000012413 -0.000004576 0.000003640 14 6 0.000019394 0.000016736 -0.000011643 15 6 0.000000107 -0.000012424 0.000008277 16 6 -0.000001051 0.000015214 -0.000003180 17 6 -0.000003775 -0.000011542 -0.000007416 18 6 0.000002023 0.000026323 0.000008299 19 6 0.000012682 -0.000013021 0.000015427 20 6 -0.000027070 0.000010417 -0.000036480 21 6 -0.000007182 -0.000003675 0.000010858 22 6 0.000001667 0.000023148 0.000000373 23 6 0.000002445 0.000004722 -0.000008388 24 6 0.000000219 -0.000006693 0.000000853 25 6 -0.000001377 -0.000004853 0.000006709 26 6 0.000001522 -0.000006565 -0.000005597 27 6 -0.000000288 -0.000004946 0.000007630 28 6 -0.000000136 -0.000002496 0.000004662 29 6 0.000001636 0.000004414 -0.000001473 30 6 0.000002671 0.000000098 0.000001995 31 6 0.000007883 -0.000009392 -0.000011826 32 1 -0.000001332 0.000001125 0.000000220 33 1 -0.000003286 0.000005160 0.000000833 34 1 -0.000000246 0.000005103 0.000004789 35 1 0.000000496 -0.000000635 0.000002124 36 1 0.000000380 0.000000043 -0.000003592 37 1 -0.000000164 0.000000105 -0.000001979 38 1 -0.000001389 0.000001495 0.000001080 39 1 0.000000966 -0.000001914 -0.000003282 40 1 0.000003631 -0.000004620 0.000000447 41 1 0.000001515 -0.000001763 0.000002484 42 1 0.000003175 -0.000001683 -0.000000369 43 1 0.000000154 0.000002882 0.000001921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036480 RMS 0.000008552 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023112 RMS 0.000004012 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 --- 0.00141 0.00230 0.00255 0.00495 0.00573 Eigenvalues --- 0.00804 0.00891 0.01244 0.01478 0.01548 Eigenvalues --- 0.01571 0.01679 0.01720 0.01792 0.01900 Eigenvalues --- 0.02030 0.02252 0.02285 0.02293 0.02331 Eigenvalues --- 0.02418 0.02501 0.02650 0.02758 0.02764 Eigenvalues --- 0.02820 0.02887 0.03160 0.03326 0.03556 Eigenvalues --- 0.03640 0.04223 0.04288 0.04699 0.05120 Eigenvalues --- 0.05753 0.05801 0.06310 0.06426 0.06972 Eigenvalues --- 0.07239 0.08297 0.08349 0.09817 0.10831 Eigenvalues --- 0.10953 0.11054 0.11278 0.11594 0.11697 Eigenvalues --- 0.11760 0.11958 0.11981 0.12534 0.12753 Eigenvalues --- 0.13071 0.15110 0.15853 0.15892 0.15998 Eigenvalues --- 0.17253 0.17484 0.17586 0.17758 0.19093 Eigenvalues --- 0.19226 0.19403 0.19543 0.20253 0.20789 Eigenvalues --- 0.21507 0.22394 0.23290 0.23359 0.23891 Eigenvalues --- 0.25332 0.26156 0.26566 0.26649 0.27544 Eigenvalues --- 0.29023 0.29162 0.30709 0.32972 0.33114 Eigenvalues --- 0.33763 0.34277 0.34848 0.35190 0.35380 Eigenvalues --- 0.35716 0.35823 0.36090 0.36327 0.36390 Eigenvalues --- 0.36485 0.36596 0.36797 0.36889 0.37310 Eigenvalues --- 0.37371 0.37608 0.37801 0.38444 0.41239 Eigenvalues --- 0.41523 0.41583 0.42047 0.42950 0.44042 Eigenvalues --- 0.45225 0.45325 0.46075 0.46334 0.48117 Eigenvalues --- 0.50633 0.50733 0.51420 0.51780 0.52197 Eigenvalues --- 0.54664 0.59544 1.21717 Angle between quadratic step and forces= 78.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052017 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37602 0.00001 0.00000 0.00009 0.00009 3.37612 R2 3.17209 -0.00001 0.00000 -0.00004 -0.00004 3.17205 R3 2.58936 0.00000 0.00000 -0.00001 -0.00001 2.58935 R4 2.64569 0.00002 0.00000 0.00011 0.00011 2.64580 R5 1.82469 0.00000 0.00000 0.00001 0.00001 1.82470 R6 2.68076 0.00002 0.00000 0.00008 0.00008 2.68083 R7 2.57681 0.00000 0.00000 0.00001 0.00001 2.57682 R8 2.49962 0.00000 0.00000 -0.00001 -0.00001 2.49962 R9 2.57470 0.00001 0.00000 0.00001 0.00001 2.57472 R10 2.49544 -0.00000 0.00000 -0.00001 -0.00001 2.49543 R11 2.55093 -0.00000 0.00000 0.00001 0.00001 2.55093 R12 2.74052 0.00000 0.00000 0.00002 0.00002 2.74055 R13 2.54885 -0.00001 0.00000 -0.00004 -0.00004 2.54881 R14 2.51550 0.00001 0.00000 0.00001 0.00001 2.51551 R15 2.18470 0.00001 0.00000 0.00001 0.00001 2.18470 R16 2.03995 -0.00000 0.00000 -0.00000 -0.00000 2.03995 R17 2.03722 -0.00000 0.00000 -0.00001 -0.00001 2.03721 R18 2.95357 -0.00001 0.00000 -0.00008 -0.00008 2.95349 R19 2.05159 -0.00000 0.00000 0.00000 0.00000 2.05159 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.95607 0.00000 0.00000 -0.00002 -0.00002 2.95605 R22 2.81313 0.00001 0.00000 0.00004 0.00004 2.81317 R23 2.64699 -0.00001 0.00000 -0.00002 -0.00002 2.64697 R24 2.64080 0.00001 0.00000 0.00002 0.00002 2.64082 R25 2.61726 -0.00000 0.00000 -0.00000 -0.00000 2.61726 R26 2.04353 -0.00000 0.00000 -0.00001 -0.00001 2.04352 R27 2.62865 0.00001 0.00000 0.00004 0.00004 2.62869 R28 2.63686 -0.00000 0.00000 -0.00001 -0.00001 2.63685 R29 2.05548 -0.00000 0.00000 -0.00001 -0.00001 2.05548 R30 2.58615 -0.00002 0.00000 -0.00008 -0.00008 2.58608 R31 2.59749 -0.00000 0.00000 -0.00001 -0.00001 2.59748 R32 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R33 2.67931 -0.00001 0.00000 -0.00001 -0.00001 2.67930 R34 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R35 2.78516 0.00001 0.00000 0.00002 0.00002 2.78518 R36 2.65128 0.00000 0.00000 -0.00000 -0.00000 2.65128 R37 2.65323 0.00000 0.00000 0.00001 0.00001 2.65323 R38 2.62161 0.00000 0.00000 0.00001 0.00001 2.62162 R39 2.04484 -0.00000 0.00000 -0.00001 -0.00001 2.04483 R40 2.64933 0.00000 0.00000 -0.00000 -0.00000 2.64933 R41 2.04507 -0.00000 0.00000 -0.00001 -0.00001 2.04506 R42 2.65259 0.00000 0.00000 0.00001 0.00001 2.65261 R43 2.70201 -0.00001 0.00000 -0.00002 -0.00002 2.70199 R44 2.61842 -0.00000 0.00000 -0.00001 -0.00001 2.61841 R45 2.04549 -0.00000 0.00000 -0.00001 -0.00001 2.04549 R46 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04392 A1 1.55099 0.00000 0.00000 -0.00001 -0.00001 1.55098 A2 1.92529 -0.00000 0.00000 -0.00004 -0.00004 1.92525 A3 1.79586 0.00000 0.00000 0.00001 0.00001 1.79587 A4 1.79284 0.00001 0.00000 0.00002 0.00002 1.79286 A5 1.90881 -0.00001 0.00000 -0.00002 -0.00002 1.90879 A6 2.11791 -0.00000 0.00000 -0.00003 -0.00003 2.11787 A7 2.25644 0.00001 0.00000 0.00006 0.00006 2.25650 A8 1.96708 0.00001 0.00000 0.00003 0.00003 1.96711 A9 2.00255 -0.00001 0.00000 -0.00002 -0.00002 2.00253 A10 2.15456 0.00000 0.00000 0.00001 0.00001 2.15457 A11 2.12604 0.00000 0.00000 0.00001 0.00001 2.12605 A12 1.92471 0.00000 0.00000 0.00001 0.00001 1.92472 A13 2.21313 0.00000 0.00000 0.00005 0.00005 2.21318 A14 2.14533 -0.00001 0.00000 -0.00006 -0.00006 2.14528 A15 1.96523 -0.00000 0.00000 0.00001 0.00001 1.96523 A16 1.87973 -0.00000 0.00000 -0.00007 -0.00007 1.87966 A17 1.89910 0.00000 0.00000 0.00006 0.00006 1.89917 A18 1.92854 0.00000 0.00000 0.00002 0.00002 1.92855 A19 1.88105 -0.00000 0.00000 0.00002 0.00002 1.88108 A20 1.90968 -0.00000 0.00000 -0.00004 -0.00004 1.90964 A21 1.82738 -0.00000 0.00000 -0.00001 -0.00001 1.82737 A22 1.96166 0.00000 0.00000 -0.00002 -0.00002 1.96164 A23 1.94580 -0.00000 0.00000 0.00000 0.00000 1.94581 A24 1.95280 0.00000 0.00000 0.00002 0.00002 1.95282 A25 1.91114 0.00000 0.00000 0.00004 0.00004 1.91118 A26 1.86609 -0.00000 0.00000 -0.00003 -0.00003 1.86606 A27 2.09674 0.00000 0.00000 0.00000 0.00000 2.09675 A28 2.14484 0.00001 0.00000 0.00003 0.00003 2.14488 A29 2.04116 -0.00001 0.00000 -0.00004 -0.00004 2.04112 A30 2.06751 0.00001 0.00000 0.00004 0.00004 2.06755 A31 2.14624 -0.00001 0.00000 -0.00009 -0.00009 2.14614 A32 2.06854 0.00000 0.00000 0.00006 0.00006 2.06859 A33 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A34 2.08404 0.00001 0.00000 0.00003 0.00003 2.08407 A35 2.14464 -0.00001 0.00000 -0.00003 -0.00003 2.14460 A36 2.08465 -0.00000 0.00000 -0.00002 -0.00002 2.08463 A37 2.06333 -0.00000 0.00000 -0.00003 -0.00003 2.06330 A38 2.13472 0.00001 0.00000 0.00005 0.00005 2.13477 A39 2.03683 0.00000 0.00000 0.00002 0.00002 2.03685 A40 2.02857 -0.00000 0.00000 -0.00003 -0.00003 2.02854 A41 2.06421 -0.00000 0.00000 0.00001 0.00001 2.06422 A42 2.18985 0.00000 0.00000 0.00002 0.00002 2.18987 A43 2.23802 0.00000 0.00000 0.00002 0.00002 2.23804 A44 2.03728 -0.00001 0.00000 -0.00005 -0.00005 2.03723 A45 2.00787 0.00000 0.00000 0.00003 0.00003 2.00791 A46 1.95939 -0.00001 0.00000 -0.00004 -0.00004 1.95936 A47 2.19530 0.00000 0.00000 -0.00002 -0.00002 2.19528 A48 2.12739 0.00001 0.00000 0.00005 0.00005 2.12744 A49 1.95912 0.00000 0.00000 0.00003 0.00003 1.95914 A50 2.09656 -0.00000 0.00000 -0.00001 -0.00001 2.09656 A51 2.22749 -0.00000 0.00000 -0.00002 -0.00002 2.22747 A52 1.98814 -0.00000 0.00000 -0.00002 -0.00002 1.98812 A53 2.11320 0.00000 0.00000 0.00002 0.00002 2.11321 A54 2.18181 -0.00000 0.00000 0.00000 0.00000 2.18181 A55 2.11837 0.00000 0.00000 0.00002 0.00002 2.11838 A56 2.08529 -0.00000 0.00000 -0.00001 -0.00001 2.08527 A57 2.07953 0.00000 0.00000 -0.00000 -0.00000 2.07953 A58 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A59 2.11106 0.00000 0.00000 0.00002 0.00002 2.11108 A60 2.06662 -0.00000 0.00000 -0.00002 -0.00002 2.06660 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.09723 -0.00000 0.00000 -0.00001 -0.00001 2.09722 A63 2.09609 0.00000 0.00000 0.00001 0.00001 2.09610 A64 2.09590 0.00000 0.00000 0.00000 0.00000 2.09591 A65 2.09339 -0.00000 0.00000 -0.00001 -0.00001 2.09338 A66 2.09389 0.00000 0.00000 0.00000 0.00000 2.09390 A67 2.08994 -0.00000 0.00000 -0.00001 -0.00001 2.08994 A68 2.09480 0.00000 0.00000 0.00001 0.00001 2.09481 A69 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A70 2.10565 0.00000 0.00000 0.00001 0.00001 2.10566 A71 2.08498 0.00000 0.00000 -0.00000 -0.00000 2.08498 A72 2.09255 -0.00000 0.00000 -0.00001 -0.00001 2.09254 A73 3.14230 0.00000 0.00000 0.00001 0.00001 3.14230 A74 3.14154 -0.00000 0.00000 -0.00003 -0.00003 3.14151 D1 -0.00803 -0.00000 0.00000 -0.00004 -0.00004 -0.00807 D2 3.08365 -0.00000 0.00000 -0.00006 -0.00006 3.08358 D3 0.00279 0.00000 0.00000 0.00004 0.00004 0.00283 D4 3.13854 0.00000 0.00000 0.00008 0.00008 3.13863 D5 -2.81158 -0.00000 0.00000 -0.00072 -0.00072 -2.81230 D6 -0.68813 0.00000 0.00000 -0.00072 -0.00072 -0.68885 D7 1.40680 -0.00000 0.00000 -0.00077 -0.00077 1.40604 D8 0.00198 0.00001 0.00000 0.00008 0.00008 0.00206 D9 3.13602 0.00000 0.00000 0.00001 0.00001 3.13603 D10 -0.00222 -0.00000 0.00000 -0.00004 -0.00004 -0.00226 D11 -3.14066 -0.00000 0.00000 -0.00002 -0.00002 -3.14068 D12 -0.00055 0.00000 0.00000 0.00005 0.00005 -0.00050 D13 -3.13422 0.00000 0.00000 -0.00003 -0.00003 -3.13425 D14 -0.00090 -0.00001 0.00000 -0.00008 -0.00008 -0.00099 D15 -3.13508 0.00000 0.00000 -0.00001 -0.00001 -3.13509 D16 0.00185 0.00000 0.00000 -0.00001 -0.00001 0.00184 D17 3.14043 -0.00000 0.00000 -0.00002 -0.00002 3.14041 D18 3.13470 0.00000 0.00000 0.00008 0.00008 3.13478 D19 -0.00991 -0.00000 0.00000 0.00007 0.00007 -0.00984 D20 1.75681 0.00000 0.00000 0.00051 0.00051 1.75731 D21 -0.37374 0.00000 0.00000 0.00053 0.00053 -0.37321 D22 -2.44218 0.00000 0.00000 0.00058 0.00058 -2.44160 D23 -1.37513 0.00000 0.00000 0.00041 0.00041 -1.37472 D24 2.77751 -0.00000 0.00000 0.00043 0.00043 2.77794 D25 0.70907 0.00000 0.00000 0.00048 0.00048 0.70955 D26 0.01134 0.00000 0.00000 0.00003 0.00003 0.01137 D27 -3.08256 0.00000 0.00000 0.00006 0.00006 -3.08251 D28 -0.00936 -0.00000 0.00000 0.00000 0.00000 -0.00935 D29 3.14157 -0.00000 0.00000 -0.00003 -0.00003 3.14154 D30 1.14344 0.00000 0.00000 0.00018 0.00018 1.14362 D31 -0.98582 0.00000 0.00000 0.00021 0.00021 -0.98561 D32 -3.05154 0.00000 0.00000 0.00020 0.00020 -3.05134 D33 -3.03703 0.00000 0.00000 0.00012 0.00012 -3.03691 D34 1.11690 -0.00000 0.00000 0.00014 0.00014 1.11704 D35 -0.94882 0.00000 0.00000 0.00013 0.00013 -0.94869 D36 -0.95121 -0.00000 0.00000 0.00009 0.00009 -0.95112 D37 -3.08047 -0.00000 0.00000 0.00011 0.00011 -3.08035 D38 1.13699 -0.00000 0.00000 0.00011 0.00011 1.13710 D39 -0.02443 -0.00000 0.00000 0.00002 0.00002 -0.02442 D40 -3.13316 -0.00000 0.00000 0.00004 0.00004 -3.13311 D41 2.02587 0.00000 0.00000 -0.00000 -0.00000 2.02587 D42 -1.08285 -0.00000 0.00000 0.00003 0.00003 -1.08283 D43 -2.16498 0.00000 0.00000 0.00004 0.00004 -2.16493 D44 1.00948 0.00000 0.00000 0.00007 0.00007 1.00956 D45 0.10907 0.00000 0.00000 0.00036 0.00036 0.10943 D46 -3.03867 0.00000 0.00000 0.00036 0.00036 -3.03832 D47 -1.90480 0.00000 0.00000 0.00035 0.00035 -1.90445 D48 1.23064 0.00000 0.00000 0.00034 0.00034 1.23098 D49 2.25948 -0.00000 0.00000 0.00031 0.00031 2.25980 D50 -0.88826 0.00000 0.00000 0.00031 0.00031 -0.88795 D51 -3.12510 -0.00000 0.00000 0.00002 0.00002 -3.12508 D52 -0.02991 0.00000 0.00000 0.00011 0.00011 -0.02979 D53 -0.01447 -0.00000 0.00000 -0.00000 -0.00000 -0.01448 D54 3.08072 0.00000 0.00000 0.00009 0.00009 3.08081 D55 0.05099 -0.00000 0.00000 -0.00008 -0.00008 0.05090 D56 -3.12745 0.00000 0.00000 -0.00001 -0.00001 -3.12747 D57 -3.05872 -0.00000 0.00000 -0.00006 -0.00006 -3.05877 D58 0.04603 0.00000 0.00000 0.00002 0.00002 0.04604 D59 3.13676 0.00000 0.00000 0.00003 0.00003 3.13679 D60 -0.03601 -0.00000 0.00000 -0.00002 -0.00002 -0.03603 D61 0.03947 -0.00000 0.00000 -0.00006 -0.00006 0.03941 D62 -3.13330 -0.00000 0.00000 -0.00011 -0.00011 -3.13341 D63 -3.11495 -0.00000 0.00000 -0.00001 -0.00001 -3.11496 D64 0.05945 -0.00000 0.00000 -0.00002 -0.00002 0.05943 D65 0.05833 0.00000 0.00000 0.00004 0.00004 0.05837 D66 -3.05046 0.00000 0.00000 0.00003 0.00003 -3.05042 D67 -0.02731 -0.00000 0.00000 -0.00003 -0.00003 -0.02734 D68 3.08009 -0.00000 0.00000 -0.00003 -0.00003 3.08006 D69 3.07939 0.00000 0.00000 0.00008 0.00008 3.07947 D70 -0.02467 -0.00000 0.00000 0.00000 0.00000 -0.02467 D71 0.05675 0.00000 0.00000 0.00005 0.00005 0.05680 D72 -3.13925 0.00000 0.00000 0.00001 0.00001 -3.13924 D73 -3.07877 -0.00000 0.00000 0.00005 0.00005 -3.07873 D74 0.00841 -0.00000 0.00000 0.00002 0.00002 0.00843 D75 0.00303 -0.00000 0.00000 -0.00003 -0.00003 0.00300 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13218 -0.00000 0.00000 -0.00008 -0.00008 -3.13227 D78 -0.00035 -0.00000 0.00000 -0.00005 -0.00005 -0.00040 D79 -3.03873 -0.00000 0.00000 -0.00094 -0.00094 -3.03967 D80 0.10129 -0.00000 0.00000 -0.00093 -0.00093 0.10037 D81 0.11328 -0.00000 0.00000 -0.00098 -0.00098 0.11230 D82 -3.02988 -0.00000 0.00000 -0.00096 -0.00096 -3.03084 D83 3.14132 -0.00000 0.00000 0.00003 0.00003 3.14135 D84 0.00696 -0.00000 0.00000 -0.00002 -0.00002 0.00693 D85 0.00129 0.00000 0.00000 0.00001 0.00001 0.00131 D86 -3.13307 -0.00000 0.00000 -0.00004 -0.00004 -3.13311 D87 3.14059 0.00000 0.00000 -0.00002 -0.00002 3.14057 D88 0.00171 0.00000 0.00000 -0.00003 -0.00003 0.00169 D89 -0.00254 -0.00000 0.00000 -0.00001 -0.00001 -0.00254 D90 -3.14141 -0.00000 0.00000 -0.00001 -0.00001 -3.14143 D91 0.00051 -0.00000 0.00000 -0.00001 -0.00001 0.00050 D92 -3.13934 -0.00000 0.00000 -0.00003 -0.00003 -3.13937 D93 3.13505 0.00000 0.00000 0.00004 0.00004 3.13510 D94 -0.00480 0.00000 0.00000 0.00003 0.00003 -0.00477 D95 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D96 3.14060 0.00000 0.00000 -0.00001 -0.00001 3.14059 D97 3.13874 0.00000 0.00000 0.00001 0.00001 3.13875 D98 -0.00274 0.00000 0.00000 0.00001 0.00001 -0.00273 D99 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D100 3.14123 0.00000 0.00000 0.00002 0.00002 3.14125 D101 3.14136 -0.00000 0.00000 0.00002 0.00002 3.14138 D102 -0.00048 0.00000 0.00000 0.00003 0.00003 -0.00045 D103 0.00195 0.00000 0.00000 -0.00001 -0.00001 0.00194 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13939 -0.00000 0.00000 -0.00002 -0.00002 -3.13941 D106 -0.00052 -0.00000 0.00000 -0.00001 -0.00001 -0.00054 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002456 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-1.745866D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7866 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6786 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3702 -DE/DX = 0.0 ! ! R4 R(3,20) 1.4001 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9656 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4186 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3636 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3227 -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) 1.3499 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4502 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3488 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3312 -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) 1.5629 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0857 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0902 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5643 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4887 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4007 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3975 -DE/DX = 0.0 ! ! R25 R(16,17) 1.385 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,18) 1.391 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3954 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0877 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3685 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3745 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0835 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4178 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0797 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4739 -DE/DX = 0.0 ! ! R36 R(25,26) 1.403 -DE/DX = 0.0 ! ! R37 R(25,30) 1.404 -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) 1.402 -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) 1.3856 -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) 88.8649 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.3086 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.896 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7233 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3653 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.3451 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2877 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.7073 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7368 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.4479 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8139 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2785 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8059 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9153 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.5995 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6968 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8142 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.498 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7777 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4143 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7004 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.3935 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.4866 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.8883 -DE/DX = 0.0 ! ! A25 A(13,14,21) 109.5026 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9173 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1347 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.8924 -DE/DX = 0.0 ! ! A29 A(16,15,20) 116.9476 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.4619 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.965 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5215 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.691 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.4084 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.8768 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.4405 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.2181 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.3134 -DE/DX = 0.0 ! ! A39 A(18,19,20) 116.703 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.2265 -DE/DX = 0.0 ! ! A41 A(3,20,19) 118.2711 -DE/DX = 0.0 ! ! A42 A(15,20,19) 125.4703 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2302 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7245 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0445 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.263 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7804 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8935 -DE/DX = 0.0 ! ! A49 A(1,23,24) 112.2505 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.1238 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.6247 -DE/DX = 0.0 ! ! A52 A(9,24,23) 113.9109 -DE/DX = 0.0 ! ! A53 A(9,24,25) 121.0782 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.0085 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.3745 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4773 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1481 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6352 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.9559 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4076 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7401 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.1621 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0978 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0865 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9419 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9715 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7445 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0237 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2317 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6453 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.4607 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.8937 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0408 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9954 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4624 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6762 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1619 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.83 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -161.1328 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.468 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 80.56 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.118 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6813 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1297 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.948 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0287 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.5794 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0565 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6277 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1054 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.932 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.6096 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.5637 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.6867 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.3835 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.8935 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.7657 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.1641 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 40.6541 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6512 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6147 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.536 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.997 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.5248 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.4711 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.8289 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.0022 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.0019 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.3559 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.4953 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.4913 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.151 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.3989 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.514 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 116.0737 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0414 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.0416 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8433 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.2701 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.0826 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.1171 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.5302 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.4769 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.8758 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -179.054 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.7071 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.8296 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 176.5174 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9164 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1906 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -175.2549 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.6382 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7248 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.0644 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.2581 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.5311 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.474 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.405 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.3446 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.7763 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.5664 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.4745 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 176.4405 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.4134 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.2543 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.8649 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.398 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4828 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1719 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6145 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4656 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.023 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -174.1603 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 5.7506 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.4346 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.6545 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9862 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3973 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.075 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.514 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9415 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0966 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1456 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) -179.9905 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) 0.0286 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8725 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6278 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2733 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0639 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9427 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8372 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1561 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) -0.0058 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9805 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9876 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0261 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1113 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9555 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.875 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0308 -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 0.773063D+01 0.196493D+02 0.655430D+02 x 0.379466D+00 0.964507D+00 0.321725D+01 y -0.572215D+01 -0.145443D+02 -0.485144D+02 z 0.518417D+01 0.131768D+02 0.439532D+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 0.787505D+03 0.116696D+03 0.129842D+03 aniso 0.118070D+04 0.174962D+03 0.194671D+03 xx 0.306202D+03 0.453744D+02 0.504859D+02 yx -0.751803D+02 -0.111406D+02 -0.123956D+02 yy 0.689626D+03 0.102192D+03 0.113704D+03 zx 0.238646D+02 0.353636D+01 0.393474D+01 zy -0.412456D+03 -0.611196D+02 -0.680047D+02 zz 0.136669D+04 0.202522D+03 0.225336D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.48475782 17.66665427 2.48016659 9 -0.58734971 11.42151437 -8.69398573 9 5.46416331 19.74416034 -7.89860299 8 4.78337868 14.65730369 -1.68308091 1 3.02908817 14.15537593 -1.67796560 7 10.14252376 10.26817925 -5.76854385 7 9.46273048 14.03896671 -7.65743220 7 8.96932394 14.19214003 -5.13509624 7 2.99685360 22.13498393 0.42812942 7 -1.10953303 33.95942240 7.53425307 6 10.15474326 11.65792150 -7.93842663 6 9.38599945 11.92038912 -4.05215488 6 8.11559544 16.53044536 -3.98881945 6 5.19984563 16.56581309 -3.51899983 6 3.67690802 16.08681647 -6.00688235 6 2.16485702 13.92722841 -6.24444938 6 0.87425926 13.54913579 -8.48977268 6 0.95228853 15.25788721 -10.48573846 6 2.48715225 17.39426639 -10.30372752 6 3.79580202 17.70014362 -8.09418788 6 4.43312423 19.09857750 -2.56456361 6 3.64363795 19.74467385 -0.17579524 6 2.58134962 20.12503005 4.26969835 6 2.41652212 22.39849934 2.86154563 6 1.65900049 24.86953301 3.89947487 6 1.26849220 25.21361749 6.49917078 6 0.55632829 27.55264443 7.44501986 6 0.22188434 29.59346664 5.78907773 6 0.60901874 29.27008937 3.18488625 6 1.32277451 26.92727271 2.25866158 6 -0.51425967 32.00723096 6.75483541 1 10.69571520 10.90243384 -9.75446066 1 9.12316584 11.57810696 -2.06116743 1 2.02201861 12.50363581 -4.78534220 1 -0.24348147 14.90005830 -12.11886594 1 4.50773401 20.64771662 -3.90134000 1 2.19155092 19.85820598 6.25453115 1 1.52644033 23.66970716 7.81491916 1 0.26280918 27.80283126 9.45339486 1 0.34963576 30.84692772 1.90803600 1 1.62098089 26.67264543 0.25270078 1 8.66191159 18.06961783 -5.23039564 1 9.04917818 16.75639514 -2.16618915 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.773063D+01 0.196493D+02 0.655430D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.773063D+01 0.196493D+02 0.655430D+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 0.787505D+03 0.116696D+03 0.129842D+03 aniso 0.118070D+04 0.174962D+03 0.194671D+03 xx 0.304214D+03 0.450799D+02 0.501581D+02 yx -0.588340D+02 -0.871830D+01 -0.970042D+01 yy 0.648622D+03 0.961159D+02 0.106943D+03 zx 0.932845D+01 0.138233D+01 0.153805D+01 zy 0.375707D+03 0.556741D+02 0.619458D+02 zz 0.140968D+04 0.208893D+03 0.232425D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\25-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,2.1091401786,5.3 514351019,7.7095146193\F,-0.4047437924,7.4604466071,1.4037753554\F,2.9 094045487,10.1783297179,4.7887622666\O,2.6525742399,5.9268796786,5.019 6428759\H,1.7199388455,5.7261856249,4.8704246754\N,5.3277870365,6.0278 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