Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_opt_IR.com Output=isavuconazole_2113413_B3LYP_6311Gdp_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-25337.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= 25339. 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 25-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-311++g(d,p) nosymm opt=(maxcycles=200) freq EmpiricalDispers ion=GD3 IOp(3/174=1000000) IOp(3/175=1703000) IOp(3/176=1261000) ---------------------------------------------------------------------- 1/6=200,18=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=1,71=1,74=-5,124=31,174=1000000,175=1703000,176=1261000/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=200,18=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=1,71=1,74=-5,124=31,174=1000000,175=1703000,176=1261000/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=200,18=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= 200 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2787.7079922456 Hartrees. 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. Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 15 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1755.14567630 A.U. after 26 cycles NFock= 26 Conv=0.29D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93907 -24.70174 -24.69743 -19.18412 -14.41477 Alpha occ. eigenvalues -- -14.36386 -14.34731 -14.33212 -14.31434 -10.30732 Alpha occ. eigenvalues -- -10.29177 -10.27994 -10.27409 -10.27170 -10.26476 Alpha occ. eigenvalues -- -10.25443 -10.24882 -10.24864 -10.24836 -10.23838 Alpha occ. eigenvalues -- -10.23313 -10.22818 -10.22723 -10.22546 -10.22527 Alpha occ. eigenvalues -- -10.22496 -10.21794 -10.20835 -10.20186 -10.19247 Alpha occ. eigenvalues -- -8.02448 -5.98698 -5.98334 -5.98108 -1.24005 Alpha occ. eigenvalues -- -1.23235 -1.09895 -1.08920 -1.01973 -0.93438 Alpha occ. eigenvalues -- -0.92322 -0.90992 -0.89454 -0.86576 -0.85672 Alpha occ. eigenvalues -- -0.85397 -0.82822 -0.79866 -0.79592 -0.77209 Alpha occ. eigenvalues -- -0.76446 -0.73988 -0.69367 -0.68475 -0.65855 Alpha occ. eigenvalues -- -0.65041 -0.63745 -0.63277 -0.62431 -0.61119 Alpha occ. eigenvalues -- -0.60100 -0.59342 -0.57464 -0.56620 -0.55504 Alpha occ. eigenvalues -- -0.54747 -0.53885 -0.52676 -0.52302 -0.51402 Alpha occ. eigenvalues -- -0.50401 -0.48922 -0.48636 -0.48341 -0.47815 Alpha occ. eigenvalues -- -0.47358 -0.46981 -0.46502 -0.45771 -0.45430 Alpha occ. eigenvalues -- -0.44942 -0.44633 -0.44188 -0.43556 -0.43174 Alpha occ. eigenvalues -- -0.42679 -0.41204 -0.40890 -0.40098 -0.39762 Alpha occ. eigenvalues -- -0.38788 -0.38234 -0.38197 -0.37305 -0.35652 Alpha occ. eigenvalues -- -0.34902 -0.34505 -0.34094 -0.33598 -0.32840 Alpha occ. eigenvalues -- -0.30529 -0.30394 -0.29030 -0.28622 -0.27944 Alpha occ. eigenvalues -- -0.27836 -0.25970 -0.21108 Alpha virt. eigenvalues -- -0.18038 -0.10081 -0.05911 -0.04611 -0.03822 Alpha virt. eigenvalues -- -0.03404 -0.02787 -0.02237 -0.02074 -0.01542 Alpha virt. eigenvalues -- -0.00876 -0.00463 0.00248 0.00645 0.00877 Alpha virt. eigenvalues -- 0.00941 0.01318 0.01445 0.02072 0.02385 Alpha virt. eigenvalues -- 0.02555 0.02646 0.03079 0.03359 0.03721 Alpha virt. eigenvalues -- 0.04032 0.04374 0.04497 0.05179 0.05631 Alpha virt. eigenvalues -- 0.05939 0.06039 0.06468 0.06673 0.06713 Alpha virt. eigenvalues -- 0.06989 0.07325 0.07571 0.07698 0.08163 Alpha virt. eigenvalues -- 0.08412 0.08560 0.08780 0.09046 0.09183 Alpha virt. eigenvalues -- 0.09493 0.09812 0.09879 0.10299 0.10437 Alpha virt. eigenvalues -- 0.10790 0.11263 0.11438 0.11562 0.11661 Alpha virt. eigenvalues -- 0.11745 0.11935 0.12239 0.12509 0.12569 Alpha virt. eigenvalues -- 0.12714 0.12916 0.12957 0.13129 0.13497 Alpha virt. eigenvalues -- 0.13571 0.13657 0.14022 0.14239 0.14416 Alpha virt. eigenvalues -- 0.14606 0.14674 0.15006 0.15183 0.15478 Alpha virt. eigenvalues -- 0.15751 0.16087 0.16317 0.16513 0.16922 Alpha virt. eigenvalues -- 0.17205 0.17535 0.17783 0.17897 0.17983 Alpha virt. eigenvalues -- 0.18432 0.18541 0.18758 0.18987 0.19143 Alpha virt. eigenvalues -- 0.19551 0.19567 0.20035 0.20196 0.20369 Alpha virt. eigenvalues -- 0.20798 0.20934 0.21479 0.21526 0.21981 Alpha virt. eigenvalues -- 0.22224 0.22359 0.22610 0.22817 0.23083 Alpha virt. eigenvalues -- 0.23291 0.23710 0.23803 0.24027 0.24203 Alpha virt. eigenvalues -- 0.24716 0.24742 0.24810 0.25106 0.25387 Alpha virt. eigenvalues -- 0.25726 0.25887 0.26138 0.26461 0.26631 Alpha virt. eigenvalues -- 0.26861 0.26891 0.27099 0.27353 0.27654 Alpha virt. eigenvalues -- 0.28043 0.28213 0.28327 0.28661 0.28812 Alpha virt. eigenvalues -- 0.29173 0.29473 0.29586 0.29845 0.29985 Alpha virt. eigenvalues -- 0.30200 0.30367 0.30636 0.30792 0.31315 Alpha virt. eigenvalues -- 0.31577 0.32080 0.32285 0.32458 0.32904 Alpha virt. eigenvalues -- 0.33361 0.33624 0.34202 0.34417 0.34731 Alpha virt. eigenvalues -- 0.34879 0.35253 0.35839 0.35927 0.36027 Alpha virt. eigenvalues -- 0.36569 0.37184 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Alpha virt. eigenvalues -- 3.13628 3.14092 3.17484 3.18580 3.18622 Alpha virt. eigenvalues -- 3.19081 3.19960 3.23375 3.24769 3.25632 Alpha virt. eigenvalues -- 3.29483 3.32305 3.34295 3.36875 3.40843 Alpha virt. eigenvalues -- 3.42431 3.44451 3.45610 3.49522 3.51637 Alpha virt. eigenvalues -- 3.54086 3.55619 3.57633 3.59215 3.62159 Alpha virt. eigenvalues -- 3.65564 3.66230 3.67156 3.70904 3.73794 Alpha virt. eigenvalues -- 3.77970 3.80379 3.80719 3.82104 3.83531 Alpha virt. eigenvalues -- 3.84935 3.85953 3.88480 3.88983 3.91473 Alpha virt. eigenvalues -- 3.94272 3.95068 3.95814 3.97290 3.97491 Alpha virt. eigenvalues -- 3.97804 3.99603 4.00445 4.04286 4.04627 Alpha virt. eigenvalues -- 4.07574 4.09998 4.12115 4.12683 4.13255 Alpha virt. eigenvalues -- 4.16334 4.17977 4.23923 4.26474 4.41901 Alpha virt. eigenvalues -- 4.47579 4.54415 4.60871 4.64949 4.80431 Alpha virt. eigenvalues -- 4.80751 4.83036 4.85771 4.87772 5.07266 Alpha virt. eigenvalues -- 5.11693 5.18892 5.42870 5.43496 5.67373 Alpha virt. eigenvalues -- 6.33933 6.40183 6.44529 6.51543 6.70044 Alpha virt. eigenvalues -- 6.79680 8.00066 17.25180 17.47724 17.51043 Alpha virt. eigenvalues -- 23.49260 23.56309 23.69038 23.74681 23.79089 Alpha virt. eigenvalues -- 23.85420 23.86458 23.89966 23.91392 23.94081 Alpha virt. eigenvalues -- 23.94779 23.96893 23.97056 23.99640 24.03651 Alpha virt. eigenvalues -- 24.04479 24.07196 24.08211 24.13954 24.17683 Alpha virt. eigenvalues -- 24.44803 35.47556 35.53555 35.61936 35.68734 Alpha virt. eigenvalues -- 35.88039 49.94319 66.79496 66.83233 189.17959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.961815 -0.000148 -0.000419 0.077051 -0.086067 -0.002040 2 F -0.000148 9.140259 0.000434 -0.000067 0.000903 0.000200 3 F -0.000419 0.000434 9.065527 -0.003047 -0.003386 -0.000059 4 O 0.077051 -0.000067 -0.003047 7.937739 0.201648 0.003434 5 H -0.086067 0.000903 -0.003386 0.201648 0.591925 0.000088 6 N -0.002040 0.000200 -0.000059 0.003434 0.000088 6.553100 7 N 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0.000020 0.000863 0.009155 0.020322 -0.000274 24 C 3.809260 -0.000057 -0.011016 -0.084192 0.074929 0.000755 25 C 0.412213 -0.000000 -0.000603 0.000351 0.008493 0.000011 26 C -0.494349 0.000000 -0.000039 -0.002877 0.008149 0.000004 27 C -0.270171 0.000000 0.000006 -0.000107 0.001047 -0.000000 28 C -0.022590 -0.000000 -0.000007 0.000046 0.000113 0.000000 29 C 0.103444 -0.000000 -0.000037 0.000519 -0.001760 -0.000001 30 C 0.723004 -0.000002 0.000156 0.004636 -0.006080 -0.000009 31 C -0.019671 -0.000000 -0.000000 0.000003 0.000018 -0.000000 32 H 0.000184 -0.000131 -0.000063 -0.000162 0.000187 -0.081509 33 H 0.002649 -0.000092 -0.000013 -0.006242 -0.001343 -0.063551 34 H 0.012553 -0.021086 0.002596 0.007307 -0.038983 0.002564 35 H 0.000042 -0.007872 0.003989 -0.000202 -0.000810 -0.000183 36 H 0.014857 -0.000305 0.016137 0.025542 0.009879 -0.000838 37 H -0.233040 0.000000 -0.000009 -0.000650 -0.001249 -0.000000 38 H 0.049679 -0.000000 0.000003 0.000064 0.000219 0.000000 39 H -0.001891 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0.009465 1.133926 0.000001 0.000002 29 C 0.000005 0.000144 0.181251 0.038221 0.000003 0.000118 30 C 0.000084 0.001535 0.501046 0.005281 0.000021 0.000827 31 C 0.000000 -0.000000 -0.004469 -1.001442 0.000000 0.000000 32 H -0.090128 0.011614 -0.000003 -0.000000 0.453836 0.021856 33 H 0.020793 -0.128157 -0.000257 -0.000000 0.031285 0.436138 34 H 0.000151 0.023332 0.000718 -0.000000 0.011567 -0.016980 35 H 0.002500 -0.000551 0.000058 -0.000000 0.000042 0.000433 36 H -0.001100 -0.007366 -0.068916 0.000007 0.000977 -0.003968 37 H 0.000017 0.000232 -0.005882 -0.000018 0.000025 0.000010 38 H -0.000003 -0.000038 0.002992 -0.000239 0.000000 -0.000017 39 H 0.000000 0.000000 -0.000052 0.000783 -0.000000 0.000000 40 H 0.000000 -0.000002 -0.000835 0.000823 -0.000000 -0.000000 41 H -0.000013 0.000127 0.009560 -0.000579 0.000005 0.000007 42 H 0.001850 -0.050910 -0.006907 -0.000000 0.005492 -0.014985 43 H -0.019035 -0.003154 0.003879 0.000000 -0.011485 -0.000261 13 14 15 16 17 18 1 S -0.265462 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C -0.003050 1.721976 0.787496 23.877942 1.189297 -7.091942 23 C -0.027704 -0.121344 0.515520 1.189297 18.785466 -7.338834 24 C -0.058442 0.151532 0.860271 -7.091942 -7.338834 18.267497 25 C -0.011732 0.026140 -0.029892 -0.273387 -1.262038 1.170455 26 C -0.003220 0.000025 0.203416 -1.801063 1.074132 -0.352551 27 C 0.000001 -0.001802 0.024344 0.582282 -0.385686 0.109285 28 C 0.000241 0.002640 -0.027491 -0.155303 -0.204638 -0.745783 29 C 0.004549 -0.008222 0.097391 -0.363350 0.284845 0.034969 30 C 0.015283 0.033520 -0.378262 -0.138628 -2.475006 0.306990 31 C -0.000002 0.000030 -0.003189 0.035775 -0.016296 0.361163 32 H 0.005350 -0.004160 0.001333 0.000833 0.000030 0.000033 33 H -0.005340 0.014244 0.011374 0.008201 -0.003521 0.002851 34 H 0.083076 0.030117 0.034819 0.012858 0.002773 -0.010512 35 H -0.037817 0.110938 -0.002932 -0.004824 -0.000007 -0.000508 36 H 0.121554 0.151843 0.294095 0.111013 -0.026351 -0.038136 37 H 0.000482 -0.000334 0.009368 0.159239 0.599834 -0.231270 38 H -0.000168 0.000010 0.001465 -0.075357 -0.044769 -0.013653 39 H 0.000006 -0.000009 0.000109 0.006954 0.014740 0.003807 40 H -0.000201 -0.000381 0.002247 0.005329 0.006121 0.002458 41 H 0.003512 0.005543 -0.006811 -0.022007 -0.000629 0.028214 42 H -0.006955 0.037915 0.174349 0.124156 0.000125 0.025584 43 H -0.020924 -0.143406 -0.154827 -0.106817 0.055806 -0.080437 25 26 27 28 29 30 1 S 0.412213 -0.494349 -0.270171 -0.022590 0.103444 0.723004 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 3 F -0.000603 -0.000039 0.000006 -0.000007 -0.000037 0.000156 4 O 0.000351 -0.002877 -0.000107 0.000046 0.000519 0.004636 5 H 0.008493 0.008149 0.001047 0.000113 -0.001760 -0.006080 6 N 0.000011 0.000004 -0.000000 0.000000 -0.000001 -0.000009 7 N 0.000028 -0.000018 0.000001 0.000001 0.000005 0.000084 8 N -0.001341 -0.000427 0.000015 0.000005 0.000144 0.001535 9 N -0.450845 -0.228315 -0.054841 0.009465 0.181251 0.501046 10 N 0.046833 0.050104 -0.040177 1.133926 0.038221 0.005281 11 C 0.000015 0.000024 -0.000001 0.000001 0.000003 0.000021 12 C -0.000699 -0.000305 -0.000004 0.000002 0.000118 0.000827 13 C -0.000761 -0.001463 -0.002555 -0.000317 -0.000343 -0.018626 14 C -0.234597 -0.159283 0.040004 -0.014338 0.053314 0.042292 15 C 0.033532 0.025074 0.004719 -0.000296 0.008125 -0.001366 16 C -0.020766 -0.001369 0.001337 -0.000348 0.002905 -0.007584 17 C -0.006144 -0.000951 0.000107 -0.000135 0.000558 -0.003027 18 C 0.002334 0.000600 0.000025 0.000094 -0.000296 0.000817 19 C -0.011732 -0.003220 0.000001 0.000241 0.004549 0.015283 20 C 0.026140 0.000025 -0.001802 0.002640 -0.008222 0.033520 21 C -0.029892 0.203416 0.024344 -0.027491 0.097391 -0.378262 22 C -0.273387 -1.801063 0.582282 -0.155303 -0.363350 -0.138628 23 C -1.262038 1.074132 -0.385686 -0.204638 0.284845 -2.475006 24 C 1.170455 -0.352551 0.109285 -0.745783 0.034969 0.306990 25 C 9.869925 1.216931 -2.372387 0.552816 -2.000176 0.572614 26 C 1.216931 9.483850 -0.366353 0.713555 -0.755137 -0.857527 27 C -2.372387 -0.366353 11.417300 -1.074107 -2.043225 -0.467951 28 C 0.552816 0.713555 -1.074107 16.324414 0.312537 -0.102849 29 C -2.000176 -0.755137 -2.043225 0.312537 11.570797 -0.926582 30 C 0.572614 -0.857527 -0.467951 -0.102849 -0.926582 9.422735 31 C -2.076115 -1.689652 1.285397 -12.729895 -0.428745 -0.304752 32 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000002 33 H 0.000206 -0.000025 -0.000005 -0.000001 -0.000009 0.000024 34 H -0.001300 -0.000444 -0.000066 0.000014 0.000075 0.000475 35 H 0.000017 -0.000002 0.000001 0.000000 -0.000004 -0.000009 36 H 0.064624 0.010673 0.005821 -0.001209 -0.039228 -0.031504 37 H -0.084880 -0.005766 0.039654 0.002744 -0.000913 -0.063325 38 H -0.043725 0.505932 0.015019 -0.009776 -0.045820 -0.000250 39 H 0.066675 -0.046597 0.251119 0.014999 0.080801 0.015518 40 H 0.051962 0.030811 0.068945 -0.019647 0.274474 -0.044076 41 H -0.102210 -0.022422 -0.045000 -0.037100 0.082519 0.430159 42 H 0.000408 0.001194 -0.000199 0.000013 -0.000475 -0.001316 43 H -0.004228 -0.001056 0.000465 -0.000462 0.000069 -0.005604 31 32 33 34 35 36 1 S -0.019671 0.000184 0.002649 0.012553 0.000042 0.014857 2 F -0.000000 -0.000131 -0.000092 -0.021086 -0.007872 -0.000305 3 F -0.000000 -0.000063 -0.000013 0.002596 0.003989 0.016137 4 O 0.000003 -0.000162 -0.006242 0.007307 -0.000202 0.025542 5 H 0.000018 0.000187 -0.001343 -0.038983 -0.000810 0.009879 6 N -0.000000 -0.081509 -0.063551 0.002564 -0.000183 -0.000838 7 N 0.000000 -0.090128 0.020793 0.000151 0.002500 -0.001100 8 N -0.000000 0.011614 -0.128157 0.023332 -0.000551 -0.007366 9 N -0.004469 -0.000003 -0.000257 0.000718 0.000058 -0.068916 10 N -1.001442 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 11 C 0.000000 0.453836 0.031285 0.011567 0.000042 0.000977 12 C 0.000000 0.021856 0.436138 -0.016980 0.000433 -0.003968 13 C 0.000055 0.008354 -0.024245 -0.056700 -0.003048 -0.035468 14 C -0.000616 -0.001913 0.026861 -0.115193 -0.010638 -0.236600 15 C -0.000208 0.000817 0.023391 -0.255861 -0.016396 -0.107123 16 C 0.000028 0.000300 -0.014225 0.414418 -0.093199 -0.046644 17 C -0.000000 -0.006610 -0.014814 0.149007 -0.227413 -0.020620 18 C 0.000002 -0.004510 0.002101 -0.062585 0.505077 0.012453 19 C -0.000002 0.005350 -0.005340 0.083076 -0.037817 0.121554 20 C 0.000030 -0.004160 0.014244 0.030117 0.110938 0.151843 21 C -0.003189 0.001333 0.011374 0.034819 -0.002932 0.294095 22 C 0.035775 0.000833 0.008201 0.012858 -0.004824 0.111013 23 C -0.016296 0.000030 -0.003521 0.002773 -0.000007 -0.026351 24 C 0.361163 0.000033 0.002851 -0.010512 -0.000508 -0.038136 25 C -2.076115 0.000001 0.000206 -0.001300 0.000017 0.064624 26 C -1.689652 0.000000 -0.000025 -0.000444 -0.000002 0.010673 27 C 1.285397 -0.000000 -0.000005 -0.000066 0.000001 0.005821 28 C -12.729895 0.000000 -0.000001 0.000014 0.000000 -0.001209 29 C -0.428745 0.000000 -0.000009 0.000075 -0.000004 -0.039228 30 C -0.304752 0.000002 0.000024 0.000475 -0.000009 -0.031504 31 C 24.492349 0.000000 -0.000000 0.000000 -0.000000 -0.000815 32 H 0.000000 0.508707 0.000683 -0.000419 -0.000266 0.000217 33 H -0.000000 0.000683 0.520792 -0.003449 0.000040 -0.000552 34 H 0.000000 -0.000419 -0.003449 0.624834 -0.000748 -0.008452 35 H -0.000000 -0.000266 0.000040 -0.000748 0.566067 -0.000003 36 H -0.000815 0.000217 -0.000552 -0.008452 -0.000003 0.584747 37 H 0.005401 -0.000000 -0.000257 0.000452 -0.000003 0.000124 38 H 0.027546 0.000000 0.000021 -0.000042 0.000000 -0.000095 39 H -0.117515 -0.000000 -0.000000 -0.000000 -0.000000 0.000004 40 H -0.088326 -0.000000 0.000000 -0.000002 0.000000 0.001118 41 H 0.038176 0.000000 0.000003 0.000051 -0.000018 -0.013192 42 H 0.000016 -0.000619 0.002570 0.007123 -0.001062 -0.029563 43 H -0.000019 0.000360 -0.011231 -0.002801 0.000247 -0.001130 37 38 39 40 41 42 1 S -0.233040 0.049679 -0.001891 -0.001110 0.012028 -0.010012 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000081 3 F -0.000009 0.000003 -0.000000 0.000002 0.000031 -0.025113 4 O -0.000650 0.000064 0.000001 -0.000002 0.000143 0.001825 5 H -0.001249 0.000219 0.000002 -0.000000 0.000044 -0.003270 6 N -0.000000 0.000000 -0.000000 -0.000000 0.000002 0.009102 7 N 0.000017 -0.000003 0.000000 0.000000 -0.000013 0.001850 8 N 0.000232 -0.000038 0.000000 -0.000002 0.000127 -0.050910 9 N -0.005882 0.002992 -0.000052 -0.000835 0.009560 -0.006907 10 N -0.000018 -0.000239 0.000783 0.000823 -0.000579 -0.000000 11 C 0.000025 0.000000 -0.000000 -0.000000 0.000005 0.005492 12 C 0.000010 -0.000017 0.000000 -0.000000 0.000007 -0.014985 13 C -0.005455 0.001450 -0.000041 0.000058 0.000388 0.311965 14 C 0.009472 -0.005581 0.000458 0.000959 -0.010519 -0.080240 15 C -0.007409 0.000319 -0.000000 0.000400 -0.008546 -0.153750 16 C 0.004972 -0.000663 0.000012 0.000065 -0.001892 -0.015089 17 C 0.001028 -0.000113 0.000002 0.000026 -0.001126 0.012517 18 C -0.000132 0.000015 -0.000001 -0.000022 0.000328 -0.001354 19 C 0.000482 -0.000168 0.000006 -0.000201 0.003512 -0.006955 20 C -0.000334 0.000010 -0.000009 -0.000381 0.005543 0.037915 21 C 0.009368 0.001465 0.000109 0.002247 -0.006811 0.174349 22 C 0.159239 -0.075357 0.006954 0.005329 -0.022007 0.124156 23 C 0.599834 -0.044769 0.014740 0.006121 -0.000629 0.000125 24 C -0.231270 -0.013653 0.003807 0.002458 0.028214 0.025584 25 C -0.084880 -0.043725 0.066675 0.051962 -0.102210 0.000408 26 C -0.005766 0.505932 -0.046597 0.030811 -0.022422 0.001194 27 C 0.039654 0.015019 0.251119 0.068945 -0.045000 -0.000199 28 C 0.002744 -0.009776 0.014999 -0.019647 -0.037100 0.000013 29 C -0.000913 -0.045820 0.080801 0.274474 0.082519 -0.000475 30 C -0.063325 -0.000250 0.015518 -0.044076 0.430159 -0.001316 31 C 0.005401 0.027546 -0.117515 -0.088326 0.038176 0.000016 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000619 33 H -0.000257 0.000021 -0.000000 0.000000 0.000003 0.002570 34 H 0.000452 -0.000042 -0.000000 -0.000002 0.000051 0.007123 35 H -0.000003 0.000000 -0.000000 0.000000 -0.000018 -0.001062 36 H 0.000124 -0.000095 0.000004 0.001118 -0.013192 -0.029563 37 H 0.493587 -0.032830 0.005312 -0.000612 0.002905 0.000130 38 H -0.032830 0.650685 -0.041943 0.004679 -0.008933 -0.000024 39 H 0.005312 -0.041943 0.530191 -0.005027 0.004172 -0.000001 40 H -0.000612 0.004679 -0.005027 0.521315 -0.030008 -0.000030 41 H 0.002905 -0.008933 0.004172 -0.030008 0.509739 0.000723 42 H 0.000130 -0.000024 -0.000001 -0.000030 0.000723 0.474142 43 H -0.000257 0.000245 -0.000005 0.000062 -0.001077 -0.037984 43 1 S -0.050336 2 F -0.000006 3 F 0.008638 4 O 0.000350 5 H 0.001014 6 N 0.000882 7 N -0.019035 8 N -0.003154 9 N 0.003879 10 N 0.000000 11 C -0.011485 12 C -0.000261 13 C 0.550184 14 C 0.139878 15 C 0.005116 16 C 0.056904 17 C 0.033971 18 C -0.010316 19 C -0.020924 20 C -0.143406 21 C -0.154827 22 C -0.106817 23 C 0.055806 24 C -0.080437 25 C -0.004228 26 C -0.001056 27 C 0.000465 28 C -0.000462 29 C 0.000069 30 C -0.005604 31 C -0.000019 32 H 0.000360 33 H -0.011231 34 H -0.002801 35 H 0.000247 36 H -0.001130 37 H -0.000257 38 H 0.000245 39 H -0.000005 40 H 0.000062 41 H -0.001077 42 H -0.037984 43 H 0.576270 Mulliken charges: 1 1 S -0.487016 2 F -0.156598 3 F -0.094712 4 O -0.142789 5 H 0.216284 6 N -0.130349 7 N -0.057393 8 N 0.088687 9 N 0.283477 10 N -0.146673 11 C -0.119880 12 C -0.008083 13 C -0.645283 14 C 0.712573 15 C 1.487582 16 C -0.032153 17 C -0.629108 18 C -0.087577 19 C 0.135720 20 C -1.281401 21 C -0.466250 22 C 0.133904 23 C 0.677805 24 C -0.970760 25 C 0.881240 26 C -0.533263 27 C -0.722257 28 C 2.078663 29 C -0.517308 30 C -0.242685 31 C -1.764230 32 H 0.175796 33 H 0.173102 34 H 0.174740 35 H 0.219064 36 H 0.293491 37 H 0.339301 38 H 0.063697 39 H 0.217417 40 H 0.218429 41 H 0.183699 42 H 0.248578 43 H 0.232515 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.487016 2 F -0.156598 3 F -0.094712 4 O 0.073494 6 N -0.130349 7 N -0.057393 8 N 0.088687 9 N 0.283477 10 N -0.146673 11 C 0.055916 12 C 0.165019 13 C -0.164190 14 C 0.712573 15 C 1.487582 16 C 0.142587 17 C -0.629108 18 C 0.131487 19 C 0.135720 20 C -1.281401 21 C -0.172758 22 C 0.133904 23 C 1.017107 24 C -0.970760 25 C 0.881240 26 C -0.469565 27 C -0.504841 28 C 2.078663 29 C -0.298879 30 C -0.058985 31 C -1.764230 Electronic spatial extent (au): = 102108.8967 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2210 Y= -5.6767 Z= 2.8516 Tot= 6.3566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.8073 YY= -265.7425 ZZ= -214.0655 XY= -8.4158 XZ= 24.9190 YZ= -39.7120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.3978 YY= -42.5374 ZZ= 9.1396 XY= -8.4158 XZ= 24.9190 YZ= -39.7120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1190.7190 YYY= -5126.9341 ZZZ= -5318.9093 XYY= -517.6508 XXY= -1438.0540 XXZ= -1222.5116 XZZ= -75.8334 YZZ= -2339.5129 YYZ= -1947.8604 XYZ= 117.0941 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8098.2418 YYYY= -76015.3402 ZZZZ= -109868.2409 XXXY= -8554.7901 XXXZ= -5734.3705 YYYX= -10142.9921 YYYZ= -36700.8970 ZZZX= -2406.7666 ZZZY= -50508.1006 XXYY= -12709.9936 XXZZ= -13129.1667 YYZZ= -34940.1185 XXYZ= -9490.7336 YYXZ= -1511.8076 ZZXY= -928.2066 N-N= 2.787707992246D+03 E-N=-9.688807507572D+03 KE= 1.749296703599D+03 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 0.000012831 -0.000415232 -0.000104811 2 9 0.000093729 0.000014362 0.000094864 3 9 0.000686871 -0.000656903 0.000207038 4 8 0.000112150 -0.001131198 -0.001346454 5 1 0.001410204 0.000932631 0.000582987 6 7 -0.000292637 0.000181971 0.000312163 7 7 -0.001055853 0.000361668 0.000989271 8 7 -0.000410187 0.000595956 -0.000469449 9 7 0.000058052 0.000320037 -0.000015866 10 7 0.000070159 -0.000098934 -0.000261189 11 6 0.000231577 0.001216063 -0.001947500 12 6 -0.000758493 -0.002154413 0.001513088 13 6 0.000521081 0.000450452 0.000612816 14 6 -0.000815454 -0.000634019 0.000069956 15 6 0.000036684 -0.000097996 -0.000393630 16 6 0.000697527 -0.000841877 -0.000001600 17 6 0.000358370 -0.000156281 0.000112525 18 6 -0.000454818 0.001029824 -0.000409931 19 6 0.000013068 -0.000385961 -0.000090082 20 6 0.000779639 -0.000063883 0.000129696 21 6 -0.000023003 0.000935570 -0.000008025 22 6 0.000158036 0.000260845 -0.000964434 23 6 -0.000061693 -0.001035334 0.000342953 24 6 -0.000061825 0.000389802 0.000229407 25 6 -0.000027527 -0.000109510 -0.000053283 26 6 0.000210619 -0.000858998 -0.000138289 27 6 -0.000083899 -0.000520512 0.000628315 28 6 0.000117500 -0.000148995 -0.000433469 29 6 -0.000111181 0.000735251 0.000122594 30 6 -0.000029638 0.000495944 -0.000332002 31 6 -0.000009276 0.000013852 0.000030393 32 1 -0.000140588 -0.000118836 0.000439825 33 1 -0.000356001 0.000680552 0.000294473 34 1 0.000119650 0.000710812 0.000287017 35 1 0.000356960 -0.000657535 0.000296053 36 1 0.000150087 -0.000314618 -0.000123435 37 1 -0.000012289 0.000618159 0.000118217 38 1 -0.000116682 0.000705999 -0.000008702 39 1 0.000029871 0.000448315 -0.000435951 40 1 0.000088666 -0.000602824 -0.000025233 41 1 -0.000029800 -0.000319773 0.000325072 42 1 -0.000875984 0.000648715 -0.000141180 43 1 -0.000586505 -0.000423149 -0.000034210 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154413 RMS 0.000564930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006583540 RMS 0.000821431 Search for a local minimum. Step number 1 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01003 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=-1.30055837D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09325808 RMS(Int)= 0.00165368 Iteration 2 RMS(Cart)= 0.00349843 RMS(Int)= 0.00006258 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00006255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38763 0.00062 0.00000 0.00228 0.00228 3.38991 R2 3.22244 0.00021 0.00000 0.00063 0.00063 3.22306 R3 2.56141 -0.00012 0.00000 -0.00023 -0.00023 2.56119 R4 2.59435 0.00024 0.00000 0.00047 0.00047 2.59482 R5 1.82556 -0.00161 0.00000 -0.00297 -0.00297 1.82258 R6 2.69239 0.00001 0.00000 0.00002 0.00002 2.69242 R7 2.57700 0.00122 0.00000 0.00254 0.00248 2.57948 R8 2.48990 0.00064 0.00000 0.00107 0.00106 2.49097 R9 2.57499 -0.00020 0.00000 -0.00054 -0.00050 2.57449 R10 2.49371 0.00049 0.00000 0.00084 0.00081 2.49452 R11 2.55979 -0.00048 0.00000 -0.00104 -0.00099 2.55880 R12 2.73367 -0.00196 0.00000 -0.00506 -0.00506 2.72860 R13 2.53329 -0.00003 0.00000 -0.00007 -0.00007 2.53322 R14 2.54204 -0.00003 0.00000 -0.00006 -0.00006 2.54198 R15 2.18375 -0.00029 0.00000 -0.00022 -0.00022 2.18353 R16 2.04061 -0.00047 0.00000 -0.00129 -0.00129 2.03932 R17 2.03882 -0.00038 0.00000 -0.00106 -0.00106 2.03776 R18 2.94403 -0.00376 0.00000 -0.01387 -0.01387 2.93016 R19 2.05332 0.00036 0.00000 0.00103 0.00103 2.05435 R20 2.06356 -0.00007 0.00000 -0.00020 -0.00020 2.06336 R21 2.97774 -0.00220 0.00000 -0.00857 -0.00857 2.96917 R22 2.80067 -0.00091 0.00000 -0.00265 -0.00265 2.79802 R23 2.64700 -0.00118 0.00000 -0.00263 -0.00260 2.64440 R24 2.63931 -0.00112 0.00000 -0.00248 -0.00244 2.63687 R25 2.62107 -0.00030 0.00000 -0.00062 -0.00063 2.62045 R26 2.04515 -0.00073 0.00000 -0.00203 -0.00203 2.04311 R27 2.63921 0.00042 0.00000 0.00096 0.00092 2.64014 R28 2.59432 0.00022 0.00000 0.00048 0.00045 2.59477 R29 2.05420 -0.00072 0.00000 -0.00204 -0.00204 2.05215 R30 2.57028 0.00003 0.00000 0.00006 0.00006 2.57035 R31 2.61740 -0.00078 0.00000 -0.00162 -0.00162 2.61579 R32 2.04651 -0.00033 0.00000 -0.00092 -0.00092 2.04559 R33 2.64155 0.00015 0.00000 0.00034 0.00034 2.64189 R34 2.04038 -0.00043 0.00000 -0.00120 -0.00120 2.03917 R35 2.78828 -0.00064 0.00000 -0.00182 -0.00182 2.78646 R36 2.65118 -0.00011 0.00000 -0.00023 -0.00023 2.65095 R37 2.65174 0.00006 0.00000 0.00015 0.00015 2.65189 R38 2.62092 -0.00020 0.00000 -0.00042 -0.00042 2.62050 R39 2.04862 -0.00071 0.00000 -0.00199 -0.00199 2.04663 R40 2.65020 -0.00009 0.00000 -0.00020 -0.00020 2.65000 R41 2.04793 -0.00062 0.00000 -0.00174 -0.00174 2.04618 R42 2.65071 -0.00010 0.00000 -0.00023 -0.00023 2.65048 R43 2.70252 -0.00025 0.00000 -0.00062 -0.00062 2.70190 R44 2.62073 -0.00022 0.00000 -0.00046 -0.00046 2.62027 R45 2.04811 -0.00061 0.00000 -0.00170 -0.00170 2.04641 R46 2.04580 -0.00045 0.00000 -0.00127 -0.00127 2.04453 A1 1.54841 -0.00005 0.00000 -0.00012 -0.00012 1.54829 A2 1.91707 -0.00123 0.00000 -0.00761 -0.00761 1.90946 A3 1.79240 0.00071 0.00000 0.00382 0.00381 1.79620 A4 1.78857 -0.00026 0.00000 -0.00107 -0.00099 1.78759 A5 1.90663 0.00143 0.00000 0.00501 0.00487 1.91150 A6 2.11008 -0.00019 0.00000 -0.00078 -0.00111 2.10897 A7 2.26629 -0.00125 0.00000 -0.00501 -0.00533 2.26096 A8 1.97121 -0.00019 0.00000 -0.00082 -0.00082 1.97039 A9 2.00931 -0.00075 0.00000 -0.00267 -0.00270 2.00661 A10 2.15094 0.00046 0.00000 0.00192 0.00193 2.15286 A11 2.12291 0.00028 0.00000 0.00079 0.00079 2.12371 A12 1.92786 -0.00113 0.00000 -0.00511 -0.00505 1.92281 A13 2.21064 0.00126 0.00000 0.00683 0.00676 2.21741 A14 2.14468 -0.00013 0.00000 -0.00175 -0.00182 2.14286 A15 1.97745 -0.00658 0.00000 -0.03355 -0.03365 1.94380 A16 1.87540 0.00211 0.00000 0.00432 0.00402 1.87943 A17 1.90493 0.00235 0.00000 0.01342 0.01341 1.91834 A18 1.92341 0.00108 0.00000 -0.00190 -0.00206 1.92135 A19 1.87685 0.00151 0.00000 0.00688 0.00698 1.88382 A20 1.90503 -0.00033 0.00000 0.01239 0.01230 1.91733 A21 1.82617 0.00024 0.00000 -0.00129 -0.00135 1.82482 A22 1.94565 0.00081 0.00000 0.00490 0.00472 1.95037 A23 1.94158 -0.00005 0.00000 0.01145 0.01139 1.95297 A24 1.93866 -0.00308 0.00000 -0.02681 -0.02681 1.91186 A25 1.94179 0.00097 0.00000 0.00437 0.00436 1.94615 A26 1.87138 0.00105 0.00000 0.00695 0.00688 1.87827 A27 2.09670 0.00057 0.00000 0.00170 0.00136 2.09806 A28 2.12502 -0.00180 0.00000 -0.00774 -0.00806 2.11696 A29 2.06004 0.00120 0.00000 0.00386 0.00368 2.06372 A30 2.08645 -0.00059 0.00000 -0.00272 -0.00265 2.08380 A31 2.13706 0.00004 0.00000 -0.00025 -0.00028 2.13678 A32 2.05723 0.00055 0.00000 0.00292 0.00288 2.06011 A33 2.06522 -0.00011 0.00000 -0.00053 -0.00052 2.06470 A34 2.08791 0.00003 0.00000 0.00008 0.00008 2.08800 A35 2.12863 0.00008 0.00000 0.00049 0.00049 2.12911 A36 2.03718 -0.00008 0.00000 0.00002 -0.00003 2.03715 A37 2.08838 -0.00032 0.00000 -0.00204 -0.00203 2.08634 A38 2.15529 0.00041 0.00000 0.00251 0.00252 2.15781 A39 2.14444 -0.00031 0.00000 -0.00105 -0.00104 2.14340 A40 2.07028 -0.00096 0.00000 -0.00400 -0.00407 2.06621 A41 2.10592 0.00127 0.00000 0.00485 0.00478 2.11070 A42 2.10567 -0.00032 0.00000 -0.00160 -0.00155 2.10411 A43 2.24000 -0.00046 0.00000 -0.00208 -0.00208 2.23792 A44 2.04314 0.00011 0.00000 0.00028 0.00028 2.04342 A45 2.00005 0.00035 0.00000 0.00180 0.00180 2.00185 A46 1.95694 0.00006 0.00000 0.00017 0.00017 1.95711 A47 2.19389 0.00038 0.00000 0.00152 0.00151 2.19541 A48 2.13142 -0.00044 0.00000 -0.00176 -0.00176 2.12966 A49 1.95083 -0.00019 0.00000 -0.00075 -0.00075 1.95008 A50 2.09741 0.00056 0.00000 0.00325 0.00325 2.10066 A51 2.23482 -0.00037 0.00000 -0.00251 -0.00251 2.23231 A52 1.99727 0.00037 0.00000 0.00153 0.00153 1.99880 A53 2.09582 0.00020 0.00000 0.00076 0.00076 2.09659 A54 2.18998 -0.00057 0.00000 -0.00228 -0.00228 2.18769 A55 2.12461 -0.00051 0.00000 -0.00209 -0.00209 2.12252 A56 2.08679 0.00012 0.00000 0.00042 0.00042 2.08721 A57 2.07179 0.00040 0.00000 0.00167 0.00167 2.07346 A58 2.11030 -0.00018 0.00000 -0.00074 -0.00074 2.10956 A59 2.10506 -0.00000 0.00000 -0.00020 -0.00020 2.10486 A60 2.06777 0.00018 0.00000 0.00094 0.00094 2.06871 A61 2.09387 -0.00024 0.00000 -0.00102 -0.00102 2.09285 A62 2.09918 0.00019 0.00000 0.00097 0.00097 2.10015 A63 2.09013 0.00004 0.00000 0.00005 0.00005 2.09018 A64 2.08640 0.00046 0.00000 0.00190 0.00190 2.08830 A65 2.09661 -0.00023 0.00000 -0.00094 -0.00094 2.09567 A66 2.10017 -0.00023 0.00000 -0.00096 -0.00096 2.09921 A67 2.09609 -0.00021 0.00000 -0.00088 -0.00088 2.09521 A68 2.08920 0.00004 0.00000 0.00005 0.00005 2.08925 A69 2.09790 0.00017 0.00000 0.00082 0.00082 2.09872 A70 2.10791 -0.00023 0.00000 -0.00094 -0.00094 2.10698 A71 2.07803 0.00007 0.00000 0.00019 0.00019 2.07823 A72 2.09724 0.00016 0.00000 0.00074 0.00074 2.09798 A73 3.13997 -0.00000 0.00000 -0.00009 -0.00009 3.13988 A74 3.14122 0.00000 0.00000 0.00002 0.00002 3.14124 D1 -0.00665 -0.00002 0.00000 -0.00111 -0.00111 -0.00776 D2 3.08902 -0.00006 0.00000 -0.00292 -0.00292 3.08610 D3 -0.00192 0.00002 0.00000 0.00151 0.00151 -0.00041 D4 3.12453 0.00000 0.00000 0.00049 0.00049 3.12502 D5 -2.82711 0.00125 0.00000 -0.00066 -0.00063 -2.82774 D6 -0.73024 -0.00187 0.00000 -0.03097 -0.03102 -0.76126 D7 1.35762 -0.00003 0.00000 -0.01116 -0.01114 1.34648 D8 0.00358 -0.00004 0.00000 -0.00167 -0.00169 0.00189 D9 3.13782 0.00005 0.00000 0.00343 0.00344 3.14126 D10 -0.00431 -0.00003 0.00000 -0.00376 -0.00375 -0.00806 D11 3.13431 -0.00037 0.00000 -0.01679 -0.01682 3.11749 D12 -0.00145 -0.00011 0.00000 -0.00812 -0.00819 -0.00964 D13 -3.12404 0.00059 0.00000 0.03063 0.03073 -3.09331 D14 -0.00134 0.00009 0.00000 0.00614 0.00617 0.00482 D15 -3.13572 0.00000 0.00000 0.00112 0.00113 -3.13459 D16 0.00384 0.00009 0.00000 0.00781 0.00784 0.01168 D17 -3.13492 0.00041 0.00000 0.02023 0.02023 -3.11469 D18 3.12419 -0.00066 0.00000 -0.03543 -0.03543 3.08877 D19 -0.01456 -0.00035 0.00000 -0.02301 -0.02304 -0.03760 D20 1.77699 -0.00064 0.00000 -0.03045 -0.03035 1.74665 D21 -0.35188 0.00073 0.00000 -0.00964 -0.00958 -0.36146 D22 -2.41554 -0.00135 0.00000 -0.03410 -0.03414 -2.44968 D23 -1.34123 0.00018 0.00000 0.01708 0.01710 -1.32413 D24 2.81308 0.00154 0.00000 0.03789 0.03787 2.85095 D25 0.74942 -0.00053 0.00000 0.01343 0.01331 0.76273 D26 0.01379 0.00000 0.00000 0.00038 0.00038 0.01417 D27 -3.08378 0.00002 0.00000 0.00202 0.00202 -3.08176 D28 -0.01566 0.00001 0.00000 0.00079 0.00079 -0.01487 D29 3.14153 0.00001 0.00000 0.00008 0.00008 -3.14157 D30 1.13690 0.00011 0.00000 0.05227 0.05226 1.18916 D31 -0.96463 0.00064 0.00000 0.06137 0.06129 -0.90334 D32 -3.04798 0.00071 0.00000 0.06750 0.06744 -2.98054 D33 -3.04444 -0.00088 0.00000 0.03365 0.03375 -3.01068 D34 1.13722 -0.00036 0.00000 0.04275 0.04278 1.18000 D35 -0.94613 -0.00028 0.00000 0.04888 0.04893 -0.89720 D36 -0.96972 0.00023 0.00000 0.05161 0.05165 -0.91807 D37 -3.07125 0.00075 0.00000 0.06071 0.06068 -3.01058 D38 1.12858 0.00083 0.00000 0.06684 0.06682 1.19541 D39 -0.07917 0.00072 0.00000 0.06794 0.06801 -0.01117 D40 3.12088 0.00134 0.00000 0.11253 0.11249 -3.04981 D41 1.95008 -0.00042 0.00000 0.05252 0.05258 2.00266 D42 -1.13305 0.00021 0.00000 0.09712 0.09706 -1.03599 D43 -2.20813 -0.00040 0.00000 0.04621 0.04626 -2.16187 D44 0.99193 0.00023 0.00000 0.09081 0.09074 1.08267 D45 0.13922 -0.00028 0.00000 -0.00543 -0.00544 0.13379 D46 -2.99998 -0.00031 0.00000 -0.00751 -0.00751 -3.00749 D47 -1.88944 -0.00115 0.00000 -0.01372 -0.01375 -1.90320 D48 1.25453 -0.00119 0.00000 -0.01580 -0.01582 1.23871 D49 2.27072 0.00137 0.00000 0.01214 0.01217 2.28290 D50 -0.86848 0.00134 0.00000 0.01007 0.01010 -0.85838 D51 -3.11096 0.00052 0.00000 0.02873 0.02887 -3.08209 D52 -0.04621 0.00047 0.00000 0.02813 0.02825 -0.01796 D53 -0.02569 -0.00019 0.00000 -0.01460 -0.01466 -0.04034 D54 3.03907 -0.00023 0.00000 -0.01521 -0.01528 3.02379 D55 0.06885 -0.00009 0.00000 -0.01400 -0.01397 0.05488 D56 -3.12760 -0.00045 0.00000 -0.02916 -0.02907 3.12651 D57 -3.01546 0.00054 0.00000 0.02975 0.02973 -2.98574 D58 0.07127 0.00018 0.00000 0.01459 0.01463 0.08590 D59 -3.13631 0.00001 0.00000 0.00304 0.00304 -3.13327 D60 -0.05230 0.00003 0.00000 0.00394 0.00396 -0.04835 D61 0.07863 0.00007 0.00000 0.00374 0.00376 0.08238 D62 -3.12055 0.00009 0.00000 0.00464 0.00468 -3.11587 D63 -3.11707 0.00012 0.00000 0.00787 0.00788 -3.10919 D64 0.09539 -0.00001 0.00000 0.00037 0.00038 0.09577 D65 0.08283 0.00011 0.00000 0.00698 0.00697 0.08980 D66 -2.98789 -0.00002 0.00000 -0.00052 -0.00053 -2.98842 D67 -0.03648 -0.00010 0.00000 -0.00717 -0.00719 -0.04367 D68 3.03126 -0.00001 0.00000 0.00044 0.00044 3.03171 D69 3.04528 -0.00043 0.00000 -0.01926 -0.01925 3.02603 D70 -0.04033 0.00000 0.00000 -0.00350 -0.00347 -0.04380 D71 0.05450 0.00001 0.00000 0.00052 0.00052 0.05502 D72 -3.13732 -0.00002 0.00000 -0.00140 -0.00140 -3.13872 D73 -3.08943 0.00005 0.00000 0.00255 0.00255 -3.08688 D74 0.00194 0.00001 0.00000 0.00063 0.00063 0.00257 D75 0.01030 -0.00002 0.00000 -0.00166 -0.00166 0.00864 D76 3.13531 -0.00001 0.00000 -0.00087 -0.00087 3.13444 D77 -3.11467 -0.00001 0.00000 -0.00061 -0.00061 -3.11528 D78 0.01034 -0.00000 0.00000 0.00018 0.00018 0.01052 D79 -3.00738 0.00003 0.00000 0.00236 0.00236 -3.00502 D80 0.13347 0.00003 0.00000 0.00233 0.00233 0.13579 D81 0.15165 0.00002 0.00000 0.00153 0.00153 0.15318 D82 -2.99069 0.00002 0.00000 0.00150 0.00150 -2.98919 D83 -3.13750 0.00000 0.00000 0.00014 0.00014 -3.13736 D84 0.01625 -0.00000 0.00000 -0.00017 -0.00017 0.01608 D85 0.00484 0.00000 0.00000 0.00017 0.00017 0.00501 D86 -3.12460 -0.00000 0.00000 -0.00013 -0.00013 -3.12474 D87 3.13639 0.00000 0.00000 0.00022 0.00022 3.13661 D88 -0.00378 0.00000 0.00000 0.00017 0.00017 -0.00360 D89 -0.00592 0.00000 0.00000 0.00018 0.00018 -0.00574 D90 3.13709 0.00000 0.00000 0.00014 0.00014 3.13723 D91 -0.00059 -0.00001 0.00000 -0.00038 -0.00038 -0.00097 D92 -3.13873 -0.00000 0.00000 -0.00004 -0.00004 -3.13877 D93 3.12910 -0.00000 0.00000 -0.00009 -0.00009 3.12901 D94 -0.00904 0.00001 0.00000 0.00025 0.00025 -0.00879 D95 -0.00265 0.00001 0.00000 0.00024 0.00024 -0.00241 D96 3.14077 0.00000 0.00000 0.00016 0.00016 3.14093 D97 3.13550 -0.00000 0.00000 -0.00010 -0.00010 3.13541 D98 -0.00426 -0.00000 0.00000 -0.00018 -0.00018 -0.00443 D99 0.00157 0.00000 0.00000 0.00010 0.00010 0.00168 D100 -3.14000 -0.00001 0.00000 -0.00021 -0.00021 -3.14021 D101 3.14133 0.00000 0.00000 0.00018 0.00019 3.14152 D102 -0.00024 -0.00000 0.00000 -0.00013 -0.00013 -0.00037 D103 0.00276 -0.00001 0.00000 -0.00032 -0.00032 0.00244 D104 -3.14027 -0.00001 0.00000 -0.00028 -0.00028 -3.14055 D105 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D106 0.00130 0.00000 0.00000 0.00004 0.00004 0.00134 Item Value Threshold Converged? Maximum Force 0.006584 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.486848 0.001800 NO RMS Displacement 0.094382 0.001200 NO Predicted change in Energy=-7.048777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.148089 5.310850 7.760365 2 9 0 -0.264038 7.429225 1.360273 3 9 0 3.104752 10.129335 4.704879 4 8 0 2.676334 5.899090 5.051602 5 1 0 1.735210 5.719962 4.940252 6 7 0 5.053298 6.165034 1.583394 7 7 0 4.853337 8.194883 2.566650 8 7 0 4.703616 7.198602 3.483730 9 7 0 1.856820 7.698651 8.780466 10 7 0 -0.074211 9.174310 15.999388 11 6 0 5.063368 7.523437 1.449708 12 6 0 4.818813 5.997312 2.869644 13 6 0 4.391601 7.500966 4.860725 14 6 0 2.881658 7.305255 5.154078 15 6 0 2.033492 8.096234 4.094032 16 6 0 1.215591 7.407794 3.191101 17 6 0 0.529487 8.117177 2.216976 18 6 0 0.582980 9.511177 2.140867 19 6 0 1.435713 10.144714 3.010842 20 6 0 2.164762 9.477436 3.945340 21 6 0 2.517753 7.820255 6.493732 22 6 0 2.169094 7.099306 7.622766 23 6 0 1.724412 5.480762 9.403716 24 6 0 1.618819 6.824502 9.774785 25 6 0 1.260649 7.312557 11.119312 26 6 0 1.164200 6.442795 12.215724 27 6 0 0.821280 6.917724 13.472630 28 6 0 0.567187 8.284253 13.658457 29 6 0 0.664985 9.162586 12.569339 30 6 0 1.009337 8.679075 11.316238 31 6 0 0.212561 8.777544 14.952747 32 1 0 5.231034 8.025812 0.509445 33 1 0 4.711429 5.061066 3.393784 34 1 0 1.148610 6.328808 3.175919 35 1 0 -0.077957 10.035798 1.457326 36 1 0 2.518810 8.894671 6.625618 37 1 0 1.557881 4.608647 10.016990 38 1 0 1.367216 5.385271 12.100044 39 1 0 0.751904 6.238975 14.313419 40 1 0 0.470215 10.218228 12.712113 41 1 0 1.086461 9.354455 10.474535 42 1 0 4.676900 8.533687 5.044867 43 1 0 4.951545 6.837777 5.523182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.160101 0.000000 3 F 5.785240 5.461294 0.000000 4 O 2.821784 4.961150 4.265997 0.000000 5 H 2.879389 4.442389 4.623161 0.964469 0.000000 6 N 6.879306 5.470103 5.408899 4.212974 4.740917 7 N 6.527687 5.313107 3.372192 4.023058 4.634861 8 N 5.327658 5.407388 3.554823 2.873469 3.622053 9 N 2.612860 7.722040 4.906727 4.220717 4.321718 10 N 9.367307 14.743983 11.772162 11.753577 11.726509 11 C 7.295121 5.328990 4.606845 4.616284 5.149083 12 C 5.614549 5.492172 4.835257 3.059543 3.724641 13 C 4.270581 5.825228 2.930631 2.354693 3.199173 14 C 3.362812 4.929881 2.868271 1.424766 1.968050 15 C 4.605811 3.632765 2.377863 2.481457 2.540025 16 C 5.113209 2.354079 3.642423 2.805606 2.485621 17 C 6.420631 1.355323 4.107363 4.190939 3.823171 18 C 7.188259 2.379346 3.649057 5.089369 4.851546 19 C 6.814080 3.603805 2.378169 4.871259 4.836398 20 C 5.649348 4.095950 1.373119 3.780222 3.910623 21 C 2.835159 5.851808 2.979330 2.407438 2.727069 22 C 1.793864 6.726648 4.309361 2.882480 3.047413 23 C 1.705571 8.511605 6.752306 4.474600 4.469882 24 C 2.574715 8.643775 6.231682 4.927797 4.960471 25 C 4.009601 9.878113 7.244301 6.388987 6.398621 26 C 4.701017 10.993349 8.588895 7.342125 7.333556 27 C 6.080496 12.171636 9.612603 8.682888 8.664374 28 C 6.791749 12.355862 9.487366 9.176897 9.162258 29 C 6.337325 11.380280 8.290765 8.438737 8.438010 30 C 5.028511 10.114586 7.085484 7.053570 7.066572 31 C 8.215509 13.667496 10.733634 10.601336 10.579098 32 H 8.333752 5.592463 5.152432 5.628555 6.096702 33 H 5.069530 5.873553 5.476106 2.755405 3.418126 34 H 4.801286 2.550110 4.539628 2.456988 1.956442 35 H 8.185885 2.615008 4.548075 6.133294 5.834791 36 H 3.777414 6.133158 2.357321 3.387602 3.678759 37 H 2.435937 9.285138 7.815966 5.250834 5.199974 38 H 4.410001 11.053570 8.956207 7.187373 7.177051 39 H 6.764116 13.047330 10.629903 9.465739 9.438884 40 H 7.170594 11.712469 8.429974 9.066715 9.068430 41 H 4.984427 9.412764 6.161401 6.623854 6.652722 42 H 4.914824 6.261704 2.265687 3.308082 4.072043 43 H 3.898187 6.699398 3.861945 2.506014 3.454581 6 7 8 9 10 6 N 0.000000 7 N 2.264302 0.000000 8 N 2.191305 1.362361 0.000000 9 N 8.022924 6.916421 6.034046 0.000000 10 N 15.593844 14.341494 13.541519 7.617039 0.000000 11 C 1.365003 1.320042 2.090977 8.003291 15.518160 12 C 1.318163 2.218629 1.354057 6.826843 14.367504 13 C 3.600480 2.440799 1.443916 4.672105 12.116657 14 C 4.331964 3.372498 2.474059 3.788897 11.395230 15 C 4.376307 3.208450 2.882321 4.706586 12.138458 16 C 4.342484 3.773943 3.506524 5.633541 12.993706 17 C 4.967611 4.338662 4.457779 6.709425 13.836071 18 C 5.611701 4.488861 4.912323 6.999443 13.878184 19 C 5.564385 3.959709 4.425199 6.280854 13.111975 20 C 4.989433 3.282403 3.442666 5.161138 12.263969 21 C 5.768896 4.584459 3.771546 2.383438 9.945313 22 C 6.757626 5.828358 4.854408 1.340522 8.916606 23 C 8.526849 7.993879 6.846376 2.307597 7.770472 24 C 8.906707 8.018557 7.016644 1.345158 6.865394 25 C 10.326409 9.318472 8.376701 2.444317 5.391022 26 C 11.324694 10.477794 9.452324 3.722619 4.828141 27 C 12.642407 11.697393 10.720519 4.868119 3.504082 28 C 13.054632 11.891478 11.036926 5.079456 2.585257 29 C 12.203835 10.887264 10.134893 4.233099 3.508816 30 C 10.835233 9.569016 8.785652 2.847735 4.832311 31 C 14.456747 13.239777 12.417768 6.478012 1.155474 32 H 2.155795 2.098412 3.131904 8.938800 16.413501 33 H 2.147821 3.244241 2.139442 6.642439 14.096893 34 H 4.220136 4.192667 3.672786 5.812830 13.192177 35 H 6.428723 5.379333 5.917722 7.926790 14.567558 36 H 6.268858 4.734442 4.185868 2.551875 9.729826 37 H 9.260984 8.901049 7.699805 3.341628 7.700526 38 H 11.171175 10.532452 9.415975 4.075663 5.624893 39 H 13.437299 12.594996 11.568020 5.827955 3.484415 40 H 12.699662 11.235484 10.592585 4.871220 3.491754 41 H 10.245028 8.835644 8.161058 2.490985 5.648328 42 H 4.211174 2.507484 2.054340 4.754455 11.957633 43 H 3.998108 3.254606 2.085912 4.574749 11.851941 11 12 13 14 15 11 C 0.000000 12 C 2.098829 0.000000 13 C 3.476609 2.531381 0.000000 14 C 4.304628 3.268322 1.550576 0.000000 15 C 4.062105 3.696297 2.550066 1.571219 0.000000 16 C 4.225070 3.882783 3.589341 2.576737 1.399356 17 C 4.636519 4.828884 4.720704 3.849480 2.405371 18 C 4.950019 5.551634 5.093542 4.385140 2.814410 19 C 4.740054 5.354086 4.375927 3.840149 2.393096 20 C 4.295138 4.506925 3.114992 2.587152 1.395370 21 C 5.657776 4.663905 2.505985 1.480649 2.463581 22 C 6.831058 5.552258 3.567875 2.577708 3.669361 23 C 8.864953 7.248189 5.642152 4.767328 5.926969 24 C 9.036610 7.655402 5.682773 4.814230 5.836112 25 C 10.392612 9.080056 7.000590 6.181564 7.110977 26 C 11.501235 10.045092 8.101349 7.318493 8.333751 27 C 12.763731 11.368849 9.340892 8.578673 9.529766 28 C 13.032575 11.819683 9.624955 8.867901 9.677996 29 C 12.069746 11.016230 8.721890 7.959234 8.651054 30 C 10.729356 9.646186 7.382499 6.585224 7.317708 31 C 14.402609 13.226815 10.997405 10.261852 11.031394 32 H 1.079161 3.139312 4.462483 5.254654 4.804009 33 H 3.156987 1.078337 2.864842 3.388670 4.107790 34 H 4.442103 3.697849 3.837906 2.805356 2.179391 35 H 5.722346 6.502489 6.163233 5.466366 3.895169 36 H 5.928331 5.271817 2.926535 2.196208 2.698511 37 H 9.704780 7.977883 6.556107 5.715941 6.889913 38 H 11.474447 9.873621 8.125934 7.363851 8.478766 39 H 13.627679 12.147352 10.207519 9.463949 10.465551 40 H 12.457957 11.558574 9.187223 8.451293 9.012103 41 H 10.030748 9.112367 6.773052 5.977391 6.571971 42 H 3.754348 3.344388 1.087114 2.178042 2.843072 43 H 4.132290 2.786623 1.091882 2.153882 3.484425 16 17 18 19 20 16 C 0.000000 17 C 1.386680 0.000000 18 C 2.434627 1.397100 0.000000 19 C 2.751668 2.358468 1.373092 0.000000 20 C 2.398587 2.740742 2.399853 1.360169 0.000000 21 C 3.573950 4.725675 5.054700 4.324863 3.060253 22 C 4.543565 5.739942 6.195489 5.575141 4.379381 23 C 6.524488 7.747759 8.384276 7.918626 6.779467 24 C 6.621761 7.744555 8.158915 7.537125 6.427949 25 C 7.928911 8.968478 9.268529 8.590637 7.547846 26 C 9.076216 10.157823 10.547774 9.925108 8.866195 27 C 10.300752 11.323143 11.627193 10.965399 9.956219 28 C 10.523980 11.442762 11.582766 10.843770 9.915672 29 C 9.556872 10.405895 10.434618 9.639681 8.759098 30 C 8.226576 9.129214 9.222885 8.444495 7.503500 31 C 11.883543 12.756817 12.838212 12.081984 11.201068 32 H 4.867957 5.002855 5.145119 5.015096 4.828521 33 H 4.215341 5.311623 6.198176 6.059739 5.127773 34 H 1.081170 2.121591 3.393927 3.830250 3.396827 35 H 3.403770 2.151084 1.085953 2.171744 3.395846 36 H 3.962966 4.898778 4.923465 3.975212 2.765656 37 H 7.385468 8.614383 9.328373 8.930233 7.806301 38 H 9.136895 10.287863 10.808484 10.260145 9.158661 39 H 11.193173 12.243408 12.605827 11.977923 10.953577 40 H 9.955089 10.703542 10.595465 9.749474 8.959719 41 H 7.540198 8.368295 8.350334 7.513534 6.618779 42 H 4.084697 5.037011 5.113598 4.151862 2.900080 43 H 4.440820 5.667668 6.137710 5.441393 4.150126 21 22 23 24 25 21 C 0.000000 22 C 1.384214 0.000000 23 C 3.817149 2.447286 0.000000 24 C 3.544703 2.238193 1.398027 0.000000 25 C 4.820172 3.618920 2.552219 1.474529 0.000000 26 C 6.039098 4.747219 3.024357 2.512083 1.402822 27 C 7.238619 6.005871 4.408692 3.784021 2.426323 28 C 7.439979 6.356081 5.225089 4.280153 2.805769 29 C 6.492119 5.566691 4.969847 3.766426 2.424871 30 C 5.125374 4.181201 3.794506 2.487365 1.403320 31 C 8.819595 7.770015 6.629194 5.709923 4.235551 32 H 6.573875 7.799566 9.893520 10.016874 11.350858 33 H 4.694147 5.338743 6.724411 7.306923 8.755620 34 H 3.886754 4.627041 6.311592 6.634143 8.004862 35 H 6.083726 7.189219 9.334988 9.075880 10.127284 36 H 1.082481 2.083252 4.472546 3.874640 4.927406 37 H 4.863037 3.508457 1.079084 2.229886 2.935063 38 H 6.219616 4.860756 2.721560 2.746183 2.165092 39 H 8.171058 6.893000 5.062198 4.657637 3.407891 40 H 6.972155 6.206071 5.912874 4.632986 3.406570 41 H 4.499907 3.793465 4.069291 2.678380 2.148354 42 H 2.696314 3.871963 6.085811 5.886025 7.075366 43 H 2.798316 3.495523 5.226320 5.402163 6.720476 26 27 28 29 30 26 C 0.000000 27 C 1.386710 0.000000 28 C 2.414305 1.402318 0.000000 29 C 2.787745 2.424823 1.402573 0.000000 30 C 2.415369 2.790653 2.416065 1.386587 0.000000 31 C 3.721285 2.453612 1.429784 2.456334 3.724076 32 H 12.493280 13.737465 13.954023 12.945350 11.620510 33 H 9.608259 10.961914 11.529405 10.834527 9.463654 34 H 9.040538 10.318732 10.679205 9.823469 8.473957 35 H 11.410336 12.445824 12.343083 11.171002 10.011047 36 H 6.252675 7.326083 7.324087 6.231874 4.932231 37 H 2.890245 4.220885 5.268002 5.296236 4.307822 38 H 1.083031 2.128486 3.387152 3.870591 3.404640 39 H 2.147523 1.082793 2.155518 3.405418 3.873429 40 H 3.870647 3.405136 2.155279 1.082912 2.146651 41 H 3.393457 3.872538 3.398872 2.145381 1.081920 42 H 8.254216 9.407673 9.547035 8.550360 7.266516 43 H 7.700007 8.958749 9.354014 8.568994 7.245059 31 32 33 34 35 31 C 0.000000 32 H 15.308793 0.000000 33 H 12.948422 4.168828 0.000000 34 H 12.065081 5.162954 3.787917 0.000000 35 H 13.557064 5.755337 7.171893 4.266123 0.000000 36 H 8.641387 6.746751 5.472555 4.512375 5.895474 37 H 6.599340 10.749999 7.349585 7.065884 10.266342 38 H 4.580247 12.499741 9.332086 8.976528 11.703990 39 H 2.672819 14.622076 11.674920 11.144926 13.430699 40 H 2.676265 13.280707 11.463658 10.321182 11.269605 41 H 4.599012 10.874088 9.039393 7.901152 9.117574 42 H 10.869953 4.597288 3.845304 4.561063 6.142919 43 H 10.730207 5.160146 2.783648 4.497890 7.214875 36 37 38 39 40 36 H 0.000000 37 H 5.549305 0.000000 38 H 6.603892 2.231280 0.000000 39 H 8.323278 4.665499 2.450806 0.000000 40 H 6.556978 6.317761 4.953455 4.298603 0.000000 41 H 4.132455 4.791063 4.298317 4.955318 2.476412 42 H 2.699340 7.060894 8.404882 10.323631 8.906208 43 H 3.371109 6.056425 7.629698 9.760319 9.120882 41 42 43 41 H 0.000000 42 H 6.560961 0.000000 43 H 6.766715 1.783346 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): 0.3257102 0.0573671 0.0546067 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 2799.9832219612 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.9351275619 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.32D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25339.chk" B after Tr= 0.002082 -0.006131 0.002981 Rot= 1.000000 0.000270 0.000375 0.000690 Ang= 0.10 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. SCF Done: E(RB3LYP) = -1755.14566380 A.U. after 18 cycles NFock= 18 Conv=0.35D-08 -V/T= 2.0033 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 0.000250329 0.000046740 -0.000225481 2 9 0.000065248 0.000085324 -0.000121392 3 9 -0.002809653 0.000375807 0.001031793 4 8 -0.000570311 0.000266089 0.000261890 5 1 0.000149316 -0.000316486 0.000527731 6 7 -0.000063374 -0.000238456 -0.000815334 7 7 0.000789689 -0.000713474 0.000453754 8 7 0.002286456 0.000033779 -0.000133324 9 7 0.000017749 -0.000125649 -0.000135654 10 7 -0.000006862 0.000009210 0.000014811 11 6 -0.000519809 -0.000510267 -0.000251722 12 6 -0.000330457 0.000300279 -0.000613443 13 6 0.001429397 0.000768907 0.000276262 14 6 0.000250806 0.000110710 0.001395908 15 6 -0.000837311 -0.000721565 -0.000852621 16 6 -0.000378781 0.000446223 0.000414011 17 6 0.000021957 -0.000524010 0.000049555 18 6 0.000390846 0.000747329 0.000041501 19 6 -0.000094451 -0.001086668 0.000032239 20 6 0.000801726 0.001811385 0.000741289 21 6 -0.000697867 -0.000209244 -0.001665378 22 6 -0.000462244 0.000272273 0.000334237 23 6 -0.000214764 0.000034094 0.000082963 24 6 0.000082487 -0.000242853 0.000092575 25 6 -0.000011987 -0.000017305 0.000022948 26 6 0.000009469 -0.000047789 0.000060689 27 6 -0.000014363 -0.000048585 0.000085111 28 6 0.000032077 -0.000029649 -0.000119621 29 6 -0.000036975 0.000063861 0.000047429 30 6 0.000001814 -0.000011234 -0.000012023 31 6 -0.000010164 0.000019293 0.000057987 32 1 0.000010975 -0.000091407 0.000047963 33 1 0.000328212 0.000266639 0.000140061 34 1 -0.000463152 0.000220803 -0.000119475 35 1 -0.000108775 -0.000127661 0.000049385 36 1 0.000350925 0.000634422 -0.000636373 37 1 -0.000033325 0.000121174 0.000044752 38 1 0.000011759 0.000062914 0.000003967 39 1 -0.000010719 0.000047262 0.000025947 40 1 -0.000006041 -0.000015417 0.000050190 41 1 0.000017018 -0.000045396 -0.000024233 42 1 0.000519879 -0.001413172 -0.000114089 43 1 -0.000136748 -0.000208230 -0.000546788 ------------------------------------------------------------------- Cartesian Forces: Max 0.002809653 RMS 0.000560122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004270742 RMS 0.000779124 Search for a local minimum. Step number 2 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.25D-05 DEPred=-7.05D-04 R=-1.77D-02 Trust test=-1.77D-02 RLast= 2.91D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00210 0.00462 0.01000 0.01075 0.01090 Eigenvalues --- 0.01317 0.01432 0.01484 0.01492 0.01508 Eigenvalues --- 0.01690 0.01690 0.01754 0.01776 0.01906 Eigenvalues --- 0.01978 0.02050 0.02055 0.02115 0.02122 Eigenvalues --- 0.02129 0.02153 0.02156 0.02158 0.02174 Eigenvalues --- 0.02189 0.02192 0.02203 0.02227 0.02276 Eigenvalues --- 0.02286 0.02286 0.02406 0.02455 0.02471 Eigenvalues --- 0.02512 0.02682 0.04541 0.05450 0.05819 Eigenvalues --- 0.06970 0.07674 0.09261 0.12690 0.15521 Eigenvalues --- 0.15959 0.15978 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16039 Eigenvalues --- 0.16541 0.18665 0.21602 0.22000 0.22154 Eigenvalues --- 0.22966 0.23165 0.23352 0.23470 0.23648 Eigenvalues --- 0.23968 0.24033 0.24746 0.24886 0.24957 Eigenvalues --- 0.24965 0.24976 0.24992 0.24997 0.24999 Eigenvalues --- 0.25000 0.25092 0.25700 0.26511 0.28954 Eigenvalues --- 0.34347 0.34419 0.34587 0.35077 0.35139 Eigenvalues --- 0.35345 0.35472 0.35527 0.35545 0.35673 Eigenvalues --- 0.35682 0.35711 0.36002 0.36024 0.36123 Eigenvalues --- 0.39022 0.40973 0.41456 0.41753 0.42157 Eigenvalues --- 0.42636 0.43801 0.43979 0.45155 0.45156 Eigenvalues --- 0.45963 0.46243 0.46419 0.46878 0.47865 Eigenvalues --- 0.48187 0.49475 0.50278 0.50540 0.51988 Eigenvalues --- 0.52771 0.53878 0.53886 0.54073 0.55331 Eigenvalues --- 0.58193 0.61850 1.30720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.86491041D-03. DidBck=T Rises=T En-DIIS coefs: 0.49780 0.50220 Iteration 1 RMS(Cart)= 0.11431453 RMS(Int)= 0.00547762 Iteration 2 RMS(Cart)= 0.00960773 RMS(Int)= 0.00004123 Iteration 3 RMS(Cart)= 0.00006799 RMS(Int)= 0.00002899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38991 -0.00003 -0.00115 0.00325 0.00210 3.39201 R2 3.22306 0.00024 -0.00031 0.00121 0.00090 3.22396 R3 2.56119 -0.00000 0.00011 -0.00033 -0.00022 2.56097 R4 2.59482 -0.00117 -0.00023 -0.00042 -0.00065 2.59416 R5 1.82258 -0.00015 0.00149 -0.00442 -0.00293 1.81965 R6 2.69242 0.00005 -0.00001 0.00009 0.00008 2.69250 R7 2.57948 -0.00040 -0.00125 0.00320 0.00193 2.58141 R8 2.49097 0.00029 -0.00053 0.00175 0.00122 2.49218 R9 2.57449 -0.00055 0.00025 -0.00120 -0.00093 2.57356 R10 2.49452 0.00058 -0.00041 0.00160 0.00118 2.49570 R11 2.55880 0.00041 0.00050 -0.00106 -0.00054 2.55826 R12 2.72860 0.00186 0.00254 -0.00505 -0.00251 2.72610 R13 2.53322 -0.00001 0.00004 -0.00011 -0.00007 2.53315 R14 2.54198 0.00022 0.00003 0.00010 0.00013 2.54211 R15 2.18353 0.00002 0.00011 -0.00031 -0.00020 2.18333 R16 2.03932 -0.00008 0.00065 -0.00197 -0.00132 2.03799 R17 2.03776 -0.00020 0.00053 -0.00178 -0.00125 2.03651 R18 2.93016 0.00427 0.00696 -0.01257 -0.00561 2.92456 R19 2.05435 -0.00123 -0.00052 -0.00015 -0.00066 2.05368 R20 2.06336 -0.00028 0.00010 -0.00067 -0.00056 2.06279 R21 2.96917 0.00160 0.00430 -0.00940 -0.00510 2.96407 R22 2.79802 -0.00135 0.00133 -0.00567 -0.00434 2.79368 R23 2.64440 0.00023 0.00130 -0.00352 -0.00223 2.64217 R24 2.63687 0.00131 0.00123 -0.00225 -0.00103 2.63584 R25 2.62045 -0.00016 0.00031 -0.00102 -0.00071 2.61973 R26 2.04311 -0.00019 0.00102 -0.00318 -0.00216 2.04096 R27 2.64014 -0.00000 -0.00046 0.00138 0.00093 2.64106 R28 2.59477 -0.00055 -0.00022 0.00013 -0.00007 2.59469 R29 2.05215 -0.00003 0.00103 -0.00298 -0.00196 2.05020 R30 2.57035 -0.00046 -0.00003 -0.00035 -0.00038 2.56997 R31 2.61579 0.00038 0.00081 -0.00197 -0.00116 2.61463 R32 2.04559 0.00055 0.00046 -0.00059 -0.00013 2.04546 R33 2.64189 -0.00016 -0.00017 0.00032 0.00015 2.64204 R34 2.03917 -0.00007 0.00060 -0.00182 -0.00122 2.03795 R35 2.78646 0.00020 0.00092 -0.00237 -0.00145 2.78501 R36 2.65095 0.00012 0.00012 -0.00020 -0.00009 2.65086 R37 2.65189 0.00001 -0.00007 0.00022 0.00015 2.65204 R38 2.62050 0.00009 0.00021 -0.00052 -0.00031 2.62020 R39 2.04663 -0.00006 0.00100 -0.00295 -0.00195 2.04468 R40 2.65000 -0.00001 0.00010 -0.00030 -0.00020 2.64979 R41 2.04618 -0.00001 0.00088 -0.00253 -0.00165 2.04453 R42 2.65048 -0.00003 0.00012 -0.00037 -0.00025 2.65022 R43 2.70190 0.00008 0.00031 -0.00080 -0.00049 2.70141 R44 2.62027 0.00009 0.00023 -0.00059 -0.00035 2.61992 R45 2.04641 -0.00001 0.00085 -0.00246 -0.00161 2.04480 R46 2.04453 -0.00001 0.00064 -0.00184 -0.00120 2.04333 A1 1.54829 0.00004 0.00006 -0.00012 -0.00005 1.54824 A2 1.90946 0.00058 0.00382 -0.00922 -0.00540 1.90406 A3 1.79620 -0.00063 -0.00191 0.00422 0.00230 1.79851 A4 1.78759 0.00038 0.00050 -0.00061 -0.00008 1.78751 A5 1.91150 -0.00071 -0.00245 0.00545 0.00296 1.91445 A6 2.10897 0.00100 0.00056 -0.00015 0.00027 2.10924 A7 2.26096 -0.00029 0.00268 -0.00869 -0.00613 2.25482 A8 1.97039 0.00012 0.00041 -0.00093 -0.00052 1.96987 A9 2.00661 0.00019 0.00136 -0.00356 -0.00221 2.00441 A10 2.15286 -0.00016 -0.00097 0.00242 0.00145 2.15432 A11 2.12371 -0.00003 -0.00040 0.00115 0.00075 2.12446 A12 1.92281 0.00077 0.00254 -0.00555 -0.00299 1.91982 A13 2.21741 -0.00018 -0.00340 0.00938 0.00595 2.22336 A14 2.14286 -0.00059 0.00092 -0.00411 -0.00323 2.13963 A15 1.94380 0.00195 0.01690 -0.04379 -0.02689 1.91692 A16 1.87943 -0.00050 -0.00202 0.00857 0.00665 1.88607 A17 1.91834 -0.00116 -0.00673 0.01214 0.00531 1.92365 A18 1.92135 0.00043 0.00104 0.00281 0.00392 1.92527 A19 1.88382 -0.00085 -0.00350 0.00508 0.00149 1.88531 A20 1.91733 0.00014 -0.00618 0.01575 0.00955 1.92688 A21 1.82482 -0.00229 0.00068 -0.00637 -0.00569 1.81912 A22 1.95037 0.00056 -0.00237 0.00773 0.00539 1.95576 A23 1.95297 0.00100 -0.00572 0.01513 0.00943 1.96240 A24 1.91186 0.00327 0.01346 -0.02695 -0.01348 1.89838 A25 1.94615 0.00110 -0.00219 0.00992 0.00770 1.95385 A26 1.87827 -0.00339 -0.00346 -0.00027 -0.00368 1.87458 A27 2.09806 0.00007 -0.00068 0.00258 0.00205 2.10011 A28 2.11696 0.00031 0.00405 -0.01052 -0.00633 2.11063 A29 2.06372 -0.00030 -0.00185 0.00532 0.00357 2.06729 A30 2.08380 0.00026 0.00133 -0.00321 -0.00192 2.08187 A31 2.13678 0.00027 0.00014 0.00024 0.00039 2.13717 A32 2.06011 -0.00054 -0.00145 0.00245 0.00101 2.06112 A33 2.06470 0.00017 0.00026 -0.00054 -0.00027 2.06443 A34 2.08800 -0.00013 -0.00004 -0.00024 -0.00028 2.08772 A35 2.12911 -0.00005 -0.00024 0.00082 0.00056 2.12967 A36 2.03715 -0.00009 0.00001 -0.00023 -0.00020 2.03695 A37 2.08634 -0.00012 0.00102 -0.00366 -0.00265 2.08370 A38 2.15781 0.00018 -0.00127 0.00374 0.00246 2.16028 A39 2.14340 0.00075 0.00052 -0.00009 0.00045 2.14385 A40 2.06621 0.00106 0.00204 -0.00323 -0.00123 2.06497 A41 2.11070 -0.00043 -0.00240 0.00678 0.00433 2.11503 A42 2.10411 -0.00051 0.00078 -0.00263 -0.00192 2.10219 A43 2.23792 0.00070 0.00104 -0.00150 -0.00045 2.23746 A44 2.04342 -0.00115 -0.00014 -0.00266 -0.00280 2.04062 A45 2.00185 0.00044 -0.00090 0.00416 0.00325 2.00510 A46 1.95711 -0.00009 -0.00008 0.00009 0.00000 1.95711 A47 2.19541 -0.00027 -0.00076 0.00168 0.00091 2.19632 A48 2.12966 0.00035 0.00088 -0.00188 -0.00100 2.12866 A49 1.95008 0.00001 0.00038 -0.00107 -0.00070 1.94938 A50 2.10066 0.00011 -0.00163 0.00501 0.00338 2.10404 A51 2.23231 -0.00012 0.00126 -0.00393 -0.00267 2.22964 A52 1.99880 -0.00009 -0.00077 0.00204 0.00127 2.00007 A53 2.09659 0.00002 -0.00038 0.00114 0.00076 2.09735 A54 2.18769 0.00006 0.00115 -0.00318 -0.00203 2.18566 A55 2.12252 0.00016 0.00105 -0.00271 -0.00166 2.12086 A56 2.08721 -0.00010 -0.00021 0.00042 0.00020 2.08742 A57 2.07346 -0.00006 -0.00084 0.00229 0.00145 2.07491 A58 2.10956 0.00002 0.00037 -0.00101 -0.00064 2.10892 A59 2.10486 -0.00002 0.00010 -0.00033 -0.00023 2.10463 A60 2.06871 -0.00000 -0.00047 0.00134 0.00087 2.06958 A61 2.09285 -0.00002 0.00051 -0.00151 -0.00100 2.09185 A62 2.10015 0.00007 -0.00048 0.00158 0.00109 2.10124 A63 2.09018 -0.00004 -0.00002 -0.00007 -0.00009 2.09009 A64 2.08830 0.00004 -0.00095 0.00280 0.00185 2.09015 A65 2.09567 -0.00001 0.00047 -0.00138 -0.00090 2.09477 A66 2.09921 -0.00003 0.00048 -0.00143 -0.00095 2.09827 A67 2.09521 -0.00002 0.00044 -0.00131 -0.00087 2.09434 A68 2.08925 -0.00005 -0.00003 -0.00005 -0.00008 2.08917 A69 2.09872 0.00006 -0.00041 0.00136 0.00095 2.09967 A70 2.10698 0.00004 0.00047 -0.00126 -0.00079 2.10618 A71 2.07823 -0.00007 -0.00010 0.00008 -0.00002 2.07821 A72 2.09798 0.00003 -0.00037 0.00118 0.00081 2.09879 A73 3.13988 0.00001 0.00004 0.00010 0.00015 3.14003 A74 3.14124 -0.00001 -0.00001 -0.00010 -0.00011 3.14113 D1 -0.00776 0.00007 0.00056 0.00062 0.00117 -0.00659 D2 3.08610 0.00006 0.00147 -0.00226 -0.00079 3.08531 D3 -0.00041 -0.00008 -0.00076 -0.00032 -0.00108 -0.00149 D4 3.12502 -0.00003 -0.00024 -0.00013 -0.00037 3.12465 D5 -2.82774 -0.00109 0.00031 -0.01191 -0.01161 -2.83935 D6 -0.76126 0.00173 0.01558 -0.04386 -0.02830 -0.78956 D7 1.34648 -0.00154 0.00559 -0.02811 -0.02248 1.32400 D8 0.00189 0.00011 0.00085 -0.00002 0.00081 0.00270 D9 3.14126 -0.00010 -0.00173 0.00261 0.00089 -3.14104 D10 -0.00806 0.00011 0.00188 -0.00306 -0.00118 -0.00924 D11 3.11749 0.00004 0.00845 -0.02272 -0.01429 3.10321 D12 -0.00964 0.00032 0.00411 -0.00480 -0.00069 -0.01033 D13 -3.09331 0.00048 -0.01544 0.05130 0.03593 -3.05738 D14 0.00482 -0.00027 -0.00310 0.00298 -0.00009 0.00473 D15 -3.13459 -0.00007 -0.00057 0.00039 -0.00017 -3.13476 D16 0.01168 -0.00028 -0.00394 0.00517 0.00124 0.01291 D17 -3.11469 -0.00022 -0.01016 0.02368 0.01350 -3.10119 D18 3.08877 -0.00040 0.01779 -0.05686 -0.03903 3.04974 D19 -0.03760 -0.00034 0.01157 -0.03835 -0.02677 -0.06437 D20 1.74665 0.00069 0.01524 -0.03150 -0.01629 1.73036 D21 -0.36146 -0.00069 0.00481 -0.01404 -0.00921 -0.37067 D22 -2.44968 0.00011 0.01715 -0.04515 -0.02798 -2.47765 D23 -1.32413 0.00089 -0.00859 0.03647 0.02784 -1.29629 D24 2.85095 -0.00050 -0.01902 0.05393 0.03492 2.88587 D25 0.76273 0.00030 -0.00668 0.02282 0.01615 0.77888 D26 0.01417 -0.00004 -0.00019 -0.00076 -0.00095 0.01322 D27 -3.08176 -0.00001 -0.00101 0.00188 0.00086 -3.08089 D28 -0.01487 -0.00002 -0.00040 0.00050 0.00011 -0.01476 D29 -3.14157 0.00000 -0.00004 0.00037 0.00033 -3.14124 D30 1.18916 -0.00051 -0.02624 0.02707 0.00088 1.19004 D31 -0.90334 -0.00154 -0.03078 0.03512 0.00436 -0.89898 D32 -2.98054 -0.00013 -0.03387 0.04671 0.01289 -2.96765 D33 -3.01068 0.00039 -0.01695 0.01161 -0.00536 -3.01604 D34 1.18000 -0.00064 -0.02149 0.01966 -0.00188 1.17812 D35 -0.89720 0.00077 -0.02457 0.03125 0.00666 -0.89054 D36 -0.91807 0.00028 -0.02594 0.03546 0.00952 -0.90856 D37 -3.01058 -0.00074 -0.03047 0.04351 0.01300 -2.99758 D38 1.19541 0.00067 -0.03356 0.05510 0.02153 1.21694 D39 -0.01117 -0.00142 -0.03415 -0.12887 -0.16304 -0.17420 D40 -3.04981 -0.00233 -0.05649 -0.09893 -0.15539 3.07798 D41 2.00266 -0.00190 -0.02640 -0.14861 -0.17507 1.82759 D42 -1.03599 -0.00282 -0.04874 -0.11867 -0.16743 -1.20341 D43 -2.16187 -0.00071 -0.02323 -0.15260 -0.17582 -2.33769 D44 1.08267 -0.00162 -0.04557 -0.12266 -0.16818 0.91449 D45 0.13379 -0.00033 0.00273 -0.01222 -0.00945 0.12433 D46 -3.00749 -0.00025 0.00377 -0.01280 -0.00899 -3.01649 D47 -1.90320 0.00119 0.00691 -0.02038 -0.01349 -1.91669 D48 1.23871 0.00127 0.00795 -0.02096 -0.01303 1.22568 D49 2.28290 -0.00132 -0.00611 0.00700 0.00087 2.28377 D50 -0.85838 -0.00124 -0.00507 0.00642 0.00133 -0.85705 D51 -3.08209 -0.00001 -0.01450 0.03413 0.01959 -3.06250 D52 -0.01796 -0.00032 -0.01419 0.02614 0.01192 -0.00604 D53 -0.04034 0.00091 0.00736 0.00417 0.01156 -0.02879 D54 3.02379 0.00060 0.00767 -0.00382 0.00388 3.02767 D55 0.05488 -0.00168 0.00702 -0.04423 -0.03721 0.01767 D56 3.12651 0.00023 0.01460 -0.02908 -0.01452 3.11199 D57 -2.98574 -0.00260 -0.01493 -0.01473 -0.02963 -3.01537 D58 0.08590 -0.00068 -0.00735 0.00042 -0.00694 0.07896 D59 -3.13327 -0.00038 -0.00153 -0.00536 -0.00688 -3.14016 D60 -0.04835 -0.00039 -0.00199 -0.00451 -0.00650 -0.05484 D61 0.08238 -0.00012 -0.00189 0.00237 0.00048 0.08286 D62 -3.11587 -0.00012 -0.00235 0.00321 0.00086 -3.11501 D63 -3.10919 -0.00038 -0.00396 0.00078 -0.00318 -3.11237 D64 0.09577 0.00015 -0.00019 0.00317 0.00297 0.09874 D65 0.08980 -0.00039 -0.00350 -0.00008 -0.00357 0.08623 D66 -2.98842 0.00014 0.00027 0.00231 0.00258 -2.98585 D67 -0.04367 0.00066 0.00361 0.00504 0.00866 -0.03501 D68 3.03171 0.00010 -0.00022 0.00223 0.00201 3.03371 D69 3.02603 0.00189 0.00967 0.01010 0.01980 3.04583 D70 -0.04380 -0.00014 0.00174 -0.00503 -0.00332 -0.04712 D71 0.05502 0.00011 -0.00026 0.00307 0.00281 0.05784 D72 -3.13872 0.00008 0.00070 -0.00000 0.00070 -3.13801 D73 -3.08688 0.00003 -0.00128 0.00364 0.00236 -3.08452 D74 0.00257 0.00000 -0.00032 0.00056 0.00025 0.00281 D75 0.00864 0.00008 0.00083 -0.00002 0.00082 0.00946 D76 3.13444 0.00005 0.00044 0.00018 0.00061 3.13506 D77 -3.11528 0.00002 0.00030 -0.00033 -0.00002 -3.11530 D78 0.01052 -0.00001 -0.00009 -0.00014 -0.00023 0.01029 D79 -3.00502 0.00002 -0.00119 0.00400 0.00281 -3.00221 D80 0.13579 0.00002 -0.00117 0.00391 0.00274 0.13853 D81 0.15318 0.00005 -0.00077 0.00379 0.00302 0.15621 D82 -2.98919 0.00005 -0.00075 0.00370 0.00295 -2.98624 D83 -3.13736 0.00000 -0.00007 0.00028 0.00021 -3.13714 D84 0.01608 0.00001 0.00008 0.00003 0.00011 0.01620 D85 0.00501 0.00001 -0.00009 0.00037 0.00029 0.00530 D86 -3.12474 0.00001 0.00007 0.00012 0.00019 -3.12455 D87 3.13661 -0.00001 -0.00011 0.00011 0.00001 3.13661 D88 -0.00360 -0.00000 -0.00009 0.00018 0.00009 -0.00351 D89 -0.00574 -0.00001 -0.00009 0.00002 -0.00007 -0.00581 D90 3.13723 -0.00000 -0.00007 0.00009 0.00002 3.13725 D91 -0.00097 0.00000 0.00019 -0.00051 -0.00032 -0.00129 D92 -3.13877 0.00000 0.00002 -0.00001 0.00001 -3.13876 D93 3.12901 -0.00001 0.00005 -0.00027 -0.00023 3.12878 D94 -0.00879 -0.00001 -0.00013 0.00023 0.00010 -0.00869 D95 -0.00241 -0.00000 -0.00012 0.00025 0.00013 -0.00228 D96 3.14093 -0.00000 -0.00008 0.00020 0.00011 3.14105 D97 3.13541 -0.00001 0.00005 -0.00024 -0.00019 3.13522 D98 -0.00443 -0.00000 0.00009 -0.00030 -0.00021 -0.00464 D99 0.00168 -0.00000 -0.00005 0.00014 0.00009 0.00176 D100 -3.14021 0.00000 0.00011 -0.00022 -0.00011 -3.14032 D101 3.14152 -0.00000 -0.00009 0.00020 0.00010 -3.14156 D102 -0.00037 0.00000 0.00007 -0.00016 -0.00009 -0.00046 D103 0.00244 0.00001 0.00016 -0.00028 -0.00012 0.00232 D104 -3.14055 0.00000 0.00014 -0.00034 -0.00020 -3.14075 D105 -3.13886 0.00000 0.00000 0.00008 0.00008 -3.13878 D106 0.00134 -0.00000 -0.00002 0.00001 -0.00001 0.00133 Item Value Threshold Converged? Maximum Force 0.004271 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.700967 0.001800 NO RMS Displacement 0.117704 0.001200 NO Predicted change in Energy=-1.100543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.154858 5.304332 7.780101 2 9 0 0.106898 7.454883 1.110570 3 9 0 2.812614 10.139432 5.024743 4 8 0 2.701018 5.881357 5.062099 5 1 0 1.759778 5.699626 4.971246 6 7 0 4.865682 6.145589 1.557467 7 7 0 4.758166 8.179147 2.547025 8 7 0 4.657620 7.185417 3.472808 9 7 0 1.867433 7.698464 8.788817 10 7 0 -0.071543 9.196489 15.999210 11 6 0 4.884326 7.504426 1.418756 12 6 0 4.714809 5.981047 2.857242 13 6 0 4.398806 7.489274 4.859078 14 6 0 2.895820 7.288750 5.168781 15 6 0 2.052306 8.082018 4.110733 16 6 0 1.397235 7.404152 3.078124 17 6 0 0.736466 8.132526 2.101041 18 6 0 0.648205 9.526519 2.148475 19 6 0 1.337761 10.154604 3.156093 20 6 0 2.045293 9.476778 4.099209 21 6 0 2.532597 7.809042 6.504031 22 6 0 2.179632 7.093197 7.634225 23 6 0 1.727844 5.482769 9.422177 24 6 0 1.625648 6.828776 9.786222 25 6 0 1.266620 7.321684 11.127905 26 6 0 1.170245 6.454386 12.226215 27 6 0 0.826227 6.932687 13.481363 28 6 0 0.571767 8.299766 13.661753 29 6 0 0.669618 9.175853 12.571006 30 6 0 1.014813 8.688926 11.319667 31 6 0 0.216159 8.796645 14.954114 32 1 0 4.994784 8.003298 0.469019 33 1 0 4.617999 5.050534 3.392182 34 1 0 1.448216 6.331230 2.965435 35 1 0 0.001798 10.043217 1.446885 36 1 0 2.538185 8.884179 6.629173 37 1 0 1.557338 4.616532 10.041525 38 1 0 1.373920 5.397789 12.112915 39 1 0 0.756510 6.257790 14.324098 40 1 0 0.474220 10.230814 12.711485 41 1 0 1.092205 9.360816 10.476017 42 1 0 4.686067 8.522176 5.036978 43 1 0 4.969037 6.819063 5.504994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.300799 0.000000 3 F 5.603823 5.463374 0.000000 4 O 2.831746 4.981971 4.259701 0.000000 5 H 2.863916 4.551676 4.563244 0.962919 0.000000 6 N 6.839405 4.955805 5.673435 4.127716 4.636746 7 N 6.513590 4.921611 3.710387 3.979609 4.584233 8 N 5.324948 5.134379 3.812971 2.838082 3.584742 9 N 2.613807 7.881262 4.584752 4.229086 4.310544 10 N 9.362665 14.991219 11.386239 11.760000 11.713146 11 C 7.263410 4.787615 4.923249 4.546992 5.063624 12 C 5.589798 5.143530 5.060491 2.987756 3.644231 13 C 4.282716 5.698506 3.093022 2.347147 3.190594 14 C 3.362430 4.926943 2.855531 1.424810 1.963396 15 C 4.603295 3.630274 2.376223 2.483714 2.549872 16 C 5.204981 2.353469 3.643402 2.820445 2.573082 17 C 6.500942 1.355208 4.109270 4.206554 3.899262 18 C 7.198061 2.379483 3.651472 5.098083 4.883517 19 C 6.750870 3.603844 2.380604 4.873600 4.829048 20 C 5.565095 4.096022 1.372773 3.779443 3.887010 21 C 2.836303 5.924430 2.774422 2.413193 2.719617 22 C 1.794975 6.854569 4.060740 2.890715 3.034761 23 C 1.706046 8.694798 6.496050 4.485111 4.456325 24 C 2.574590 8.829810 5.919545 4.936736 4.947420 25 C 4.008299 10.085123 6.897709 6.397346 6.385822 26 C 4.696809 11.211123 8.254583 7.348210 7.317909 27 C 6.076280 12.402687 9.259771 8.689311 8.649511 28 C 6.787682 12.588174 9.110637 9.183488 9.148607 29 C 6.336196 11.602585 7.903607 8.447720 8.427868 30 C 5.028291 10.323413 6.705381 7.062782 7.056440 31 C 8.211045 13.908846 10.350704 10.607799 10.565602 32 H 8.294669 4.960220 5.484483 5.555212 6.003517 33 H 5.038384 5.597917 5.641059 2.674641 3.329293 34 H 4.973416 2.549952 4.539243 2.483525 2.125857 35 H 8.197702 2.612207 4.550935 6.138130 5.863308 36 H 3.779799 6.197501 2.055521 3.391043 3.673692 37 H 2.438060 9.482719 7.566125 5.263313 5.188623 38 H 4.403621 11.264483 8.648422 7.190899 7.158452 39 H 6.759316 13.283537 10.284586 9.471401 9.423053 40 H 7.170308 11.934067 8.035076 9.076867 9.060663 41 H 4.985204 9.608071 5.769094 6.633658 6.644733 42 H 4.928110 6.125732 2.474973 3.303782 4.066236 43 H 3.923025 6.584499 3.988189 2.493864 3.440548 6 7 8 9 10 6 N 0.000000 7 N 2.264099 0.000000 8 N 2.189306 1.361867 0.000000 9 N 7.980811 6.895459 6.025638 0.000000 10 N 15.564323 14.329073 13.539577 7.615345 0.000000 11 C 1.366025 1.320665 2.091002 7.965996 15.492364 12 C 1.318807 2.220306 1.353772 6.800048 14.351292 13 C 3.595010 2.439395 1.442587 4.679151 12.124403 14 C 4.269516 3.336876 2.447640 3.785512 11.390475 15 C 4.264272 3.126706 2.828163 4.697421 12.128012 16 C 3.990802 3.489776 3.291463 5.737570 13.127233 17 C 4.614522 4.046621 4.260775 6.796605 13.962235 18 C 5.437563 4.343505 4.828046 6.994458 13.873349 19 C 5.574409 3.996569 4.465182 6.167719 12.955685 20 C 5.050928 3.384199 3.530860 5.018612 12.090062 21 C 5.716543 4.555000 3.754057 2.382208 9.943087 22 C 6.711171 5.805835 4.844205 1.340484 8.914292 23 C 8.493470 7.982544 6.846721 2.308665 7.764462 24 C 8.870004 8.002633 7.012791 1.345226 6.862051 25 C 10.292217 9.303635 8.373647 2.444232 5.388432 26 C 11.294858 10.465882 9.450838 3.721493 4.826661 27 C 12.614120 11.686468 10.719823 4.867290 3.502906 28 C 13.022747 11.877611 11.034064 5.077974 2.584892 29 C 12.169120 10.871514 10.131298 4.233485 3.507468 30 C 10.798070 9.551534 8.780876 2.848365 4.830726 31 C 14.426237 13.226752 12.415435 6.476388 1.155367 32 H 2.156958 2.098815 3.131351 8.893384 16.379201 33 H 2.150970 3.243787 2.136772 6.610659 14.075437 34 H 3.700799 3.813873 3.359663 5.996402 13.431257 35 H 6.233867 5.225715 5.826496 7.929843 14.577122 36 H 6.216053 4.699926 4.164185 2.553408 9.731692 37 H 9.233764 8.894102 7.704477 3.341218 7.689166 38 H 11.143119 10.521184 9.414338 4.072627 5.623413 39 H 13.412112 12.585877 11.568477 5.826579 3.482474 40 H 12.664364 11.219526 10.589071 4.872491 3.489531 41 H 10.203791 8.815017 8.154109 2.492196 5.646855 42 H 4.217514 2.514504 2.057757 4.764399 11.969130 43 H 4.005898 3.262495 2.088295 4.601824 11.882263 11 12 13 14 15 11 C 0.000000 12 C 2.102061 0.000000 13 C 3.474445 2.526253 0.000000 14 C 4.250101 3.219010 1.547609 0.000000 15 C 3.949771 3.615832 2.533264 1.568521 0.000000 16 C 3.863076 3.616671 3.491198 2.574863 1.398177 17 C 4.250267 4.585620 4.629608 3.845230 2.402675 18 C 4.750376 5.441507 5.056158 4.379684 2.812212 19 C 4.756040 5.377021 4.401606 3.832960 2.391134 20 C 4.374370 4.570442 3.172790 2.579700 1.394825 21 C 5.611011 4.626304 2.508158 1.478353 2.456231 22 C 6.790916 5.521193 3.575340 2.574797 3.661827 23 C 8.837716 7.229704 5.655261 4.766247 5.922230 24 C 9.004997 7.633631 5.692399 4.810995 5.827850 25 C 10.362855 9.060418 7.009769 6.177907 7.101839 26 C 11.475981 10.028243 8.109828 7.313081 8.323958 27 C 12.739761 11.353353 9.349701 8.573739 9.520133 28 C 13.004680 11.801640 9.632768 8.863066 9.667543 29 C 12.038692 10.996707 8.730706 7.956762 8.642020 30 C 10.695990 9.624720 7.391197 6.582711 7.308452 31 C 14.375936 13.209836 11.005159 10.257050 11.020937 32 H 1.078460 3.141894 4.460048 5.196537 4.682569 33 H 3.160209 1.077676 2.854344 3.336437 4.035962 34 H 3.946576 3.287091 3.692279 2.804841 2.177588 35 H 5.503211 6.379874 6.123671 5.460307 3.891910 36 H 5.878481 5.233864 2.922483 2.192268 2.687393 37 H 9.683022 7.965265 6.571480 5.716285 6.886863 38 H 11.451022 9.857445 8.132798 7.356148 8.467598 39 H 13.606646 12.133982 10.216138 9.458296 10.455607 40 H 12.426099 11.539030 9.196668 8.450578 9.004478 41 H 9.993015 9.088005 6.781319 5.976056 6.563076 42 H 3.763861 3.348047 1.086763 2.178003 2.826370 43 H 4.144181 2.788816 1.091584 2.152179 3.470784 16 17 18 19 20 16 C 0.000000 17 C 1.386303 0.000000 18 C 2.435105 1.397590 0.000000 19 C 2.752200 2.358706 1.373052 0.000000 20 C 2.399661 2.740934 2.399935 1.359969 0.000000 21 C 3.631779 4.766241 5.046932 4.258871 2.966813 22 C 4.633237 5.811975 6.193527 5.489501 4.265659 23 C 6.636868 7.848762 8.391917 7.825728 6.662348 24 C 6.736602 7.845535 8.158945 7.423114 6.287300 25 C 8.051262 9.078700 9.266816 8.460513 7.392789 26 C 9.200062 10.272462 10.548524 9.797284 8.714861 27 C 10.429559 11.443749 11.627295 10.828370 9.797108 28 C 10.653484 11.563095 11.578701 10.695609 9.746737 29 C 9.684170 10.522032 10.428450 9.489201 8.588037 30 C 8.349846 9.239596 9.216655 8.300389 7.336050 31 C 12.015536 12.880732 12.833696 11.928761 11.028929 32 H 4.484280 4.562178 4.902400 5.022181 4.903970 33 H 4.001433 5.121720 6.110688 6.071839 5.168205 34 H 1.080027 2.120951 3.393717 3.829718 3.396530 35 H 3.401889 2.149045 1.084918 2.172233 3.395812 36 H 4.012753 4.931040 4.905229 3.888094 2.644775 37 H 7.502360 8.722805 9.339953 8.838983 7.692283 38 H 9.254916 10.398209 10.810325 10.141659 9.017116 39 H 11.322393 12.366008 12.607224 11.842607 10.796815 40 H 10.081845 10.819108 10.587893 9.594635 8.786816 41 H 7.658355 8.472041 8.341016 7.366932 6.448683 42 H 3.987919 4.936689 5.065223 4.172973 2.960467 43 H 4.357728 5.588089 6.104599 5.461624 4.193801 21 22 23 24 25 21 C 0.000000 22 C 1.383603 0.000000 23 C 3.817689 2.448339 0.000000 24 C 3.543481 2.237835 1.398108 0.000000 25 C 4.818758 3.618231 2.550263 1.473761 0.000000 26 C 6.036099 4.744820 3.019534 2.510205 1.402775 27 C 7.236218 6.003872 4.403653 3.782054 2.425702 28 C 7.437651 6.353906 5.219769 4.277174 2.803543 29 C 6.492075 5.566812 4.967276 3.765340 2.424231 30 C 5.125253 4.181583 3.793194 2.486912 1.403400 31 C 8.817321 7.767737 6.623390 5.706687 4.233067 32 H 6.520849 7.752003 9.858246 9.977016 11.312632 33 H 4.652082 5.302173 6.700796 7.280114 8.731052 34 H 3.985156 4.786769 6.518250 6.841210 8.224347 35 H 6.080395 7.192270 9.347844 9.083725 10.135514 36 H 1.082410 2.084780 4.475167 3.876128 4.929185 37 H 4.863858 3.509446 1.078439 2.227974 2.929605 38 H 6.214198 4.856155 2.715245 2.743099 2.164054 39 H 8.167883 6.890398 5.056973 4.655507 3.407012 40 H 6.973835 6.207385 5.910588 4.632150 3.405681 41 H 4.501045 3.794782 4.068644 2.677986 2.147892 42 H 2.701525 3.881996 6.100742 5.898227 7.087537 43 H 2.813250 3.519880 5.256932 5.432058 6.751122 26 27 28 29 30 26 C 0.000000 27 C 1.386548 0.000000 28 C 2.413373 1.402210 0.000000 29 C 2.788528 2.425916 1.402439 0.000000 30 C 2.416434 2.791570 2.415181 1.386400 0.000000 31 C 3.719931 2.452655 1.429526 2.455327 3.722721 32 H 12.460253 13.705625 13.917586 12.905039 11.577859 33 H 9.586342 10.941280 11.506241 10.810124 9.437472 34 H 9.265769 10.551462 10.911210 10.048138 8.691361 35 H 11.420986 12.457276 12.351821 11.177851 10.016593 36 H 6.253162 7.327457 7.325676 6.235543 4.935537 37 H 2.881045 4.210889 5.257720 5.289020 4.302601 38 H 1.081997 2.128034 3.385826 3.870356 3.404376 39 H 2.147310 1.081920 2.154646 3.405287 3.873467 40 H 3.870574 3.405034 2.154407 1.082061 2.146350 41 H 3.393614 3.872809 3.397881 2.145173 1.081282 42 H 8.265706 9.419791 9.558434 8.562752 7.278605 43 H 7.729077 8.988784 9.384092 8.600464 7.276173 31 32 33 34 35 31 C 0.000000 32 H 15.273593 0.000000 33 H 12.926246 4.172010 0.000000 34 H 12.301409 4.648231 3.445260 0.000000 35 H 13.566323 5.481550 7.072507 4.263445 0.000000 36 H 8.643155 6.690166 5.431442 4.596580 5.884958 37 H 6.588296 10.720032 7.332787 7.281699 10.282822 38 H 4.578760 12.469148 9.311059 9.195282 11.714389 39 H 2.671083 14.593594 11.656558 11.379941 13.443275 40 H 2.674476 13.239158 11.439214 10.542338 11.276062 41 H 4.597727 10.826495 9.010576 8.106416 9.120300 42 H 10.881406 4.607688 3.842172 4.424388 6.094645 43 H 10.760416 5.173405 2.777570 4.368469 7.178919 36 37 38 39 40 36 H 0.000000 37 H 5.551488 0.000000 38 H 6.601656 2.221410 0.000000 39 H 8.323711 4.655694 2.451556 0.000000 40 H 6.562614 6.310467 4.952360 4.297107 0.000000 41 H 4.137180 4.786791 4.297020 4.954714 2.477119 42 H 2.698060 7.077322 8.414333 10.335350 8.919481 43 H 3.381941 6.088592 7.655685 9.789638 9.152974 41 42 43 41 H 0.000000 42 H 6.572846 0.000000 43 H 6.797162 1.788772 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): 0.3440011 0.0575399 0.0544568 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 2809.8805577849 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2809.8317011944 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.31D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.11D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25339.chk" B after Tr= 0.047656 -0.000911 -0.002182 Rot= 0.999999 -0.000301 0.000737 -0.001205 Ang= -0.17 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. EnCoef did 6 forward-backward iterations SCF Done: E(RB3LYP) = -1755.14484757 A.U. after 18 cycles NFock= 18 Conv=0.48D-08 -V/T= 2.0033 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 0.000097969 -0.000038558 0.000224837 2 9 -0.000075891 0.000186891 0.000007472 3 9 0.002208339 0.003959015 -0.002943169 4 8 -0.000988332 0.001295229 0.000647704 5 1 -0.002211985 -0.000918682 -0.000499775 6 7 -0.000135959 -0.000244022 -0.001190348 7 7 0.001081415 -0.000925166 0.000185392 8 7 0.005253178 0.000410818 -0.000338628 9 7 -0.000106396 -0.000529889 0.000475259 10 7 -0.000068308 0.000096070 0.000265273 11 6 -0.000305053 -0.001698754 0.001392246 12 6 -0.000291792 0.001924339 -0.002254875 13 6 -0.000182067 0.000696570 -0.001252399 14 6 -0.001652766 0.001668969 0.003966064 15 6 -0.001717613 0.001402965 -0.000716956 16 6 -0.000079771 -0.000419659 -0.000154544 17 6 -0.000317642 0.000320086 -0.000100348 18 6 0.000659999 -0.000839697 0.000509698 19 6 0.000234072 0.000572334 0.000346056 20 6 -0.002666549 -0.001162646 -0.001555060 21 6 -0.000839750 -0.003544910 0.002698313 22 6 0.000555582 -0.000056738 0.000000479 23 6 -0.000062883 0.000557168 -0.000471570 24 6 0.000116891 -0.000139477 -0.000368074 25 6 -0.000027042 0.000087304 0.000152445 26 6 -0.000176178 0.000727685 0.000182391 27 6 0.000062925 0.000408624 -0.000450394 28 6 -0.000058978 0.000064610 0.000190110 29 6 0.000085835 -0.000583361 -0.000034894 30 6 -0.000006028 -0.000458456 0.000249038 31 6 -0.000023839 0.000034095 0.000068824 32 1 0.000084504 0.000005144 -0.000350093 33 1 0.000879356 -0.000224002 -0.000214909 34 1 0.000216553 -0.000876264 0.000895267 35 1 -0.000213389 0.000488277 -0.000505530 36 1 -0.000458368 -0.002138662 0.001141688 37 1 -0.000070087 -0.000388352 0.000020303 38 1 0.000135849 -0.000587556 0.000016736 39 1 -0.000044412 -0.000348088 0.000453590 40 1 -0.000098120 0.000542857 0.000085131 41 1 0.000047300 0.000240068 -0.000370150 42 1 0.000521671 -0.000027724 0.000067694 43 1 0.000637763 0.000461547 -0.000470295 ------------------------------------------------------------------- Cartesian Forces: Max 0.005253178 RMS 0.001117616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011106738 RMS 0.001921519 Search for a local minimum. Step number 3 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 1 DE= 8.29D-04 DEPred=-1.10D-03 R=-7.53D-01 Trust test=-7.53D-01 RLast= 3.80D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00791 0.01010 0.01070 0.01088 Eigenvalues --- 0.01225 0.01412 0.01437 0.01504 0.01541 Eigenvalues --- 0.01690 0.01690 0.01755 0.01776 0.01906 Eigenvalues --- 0.01977 0.02050 0.02055 0.02115 0.02118 Eigenvalues --- 0.02122 0.02147 0.02156 0.02158 0.02184 Eigenvalues --- 0.02189 0.02192 0.02204 0.02227 0.02279 Eigenvalues --- 0.02286 0.02286 0.02415 0.02458 0.02481 Eigenvalues --- 0.02518 0.03284 0.04777 0.05394 0.06459 Eigenvalues --- 0.06843 0.07685 0.09055 0.12520 0.15462 Eigenvalues --- 0.15956 0.15976 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16047 Eigenvalues --- 0.16551 0.19682 0.21403 0.22000 0.22253 Eigenvalues --- 0.22967 0.23109 0.23340 0.23471 0.23647 Eigenvalues --- 0.23927 0.24004 0.24826 0.24923 0.24963 Eigenvalues --- 0.24967 0.24990 0.24995 0.24999 0.25000 Eigenvalues --- 0.25047 0.25580 0.26498 0.27186 0.34268 Eigenvalues --- 0.34417 0.34572 0.34937 0.35131 0.35206 Eigenvalues --- 0.35393 0.35444 0.35524 0.35544 0.35667 Eigenvalues --- 0.35706 0.35996 0.36023 0.36117 0.36746 Eigenvalues --- 0.40478 0.40990 0.41450 0.41753 0.42164 Eigenvalues --- 0.43578 0.43973 0.44178 0.45155 0.45161 Eigenvalues --- 0.45938 0.46417 0.46651 0.47360 0.47896 Eigenvalues --- 0.48241 0.49485 0.50463 0.50534 0.52006 Eigenvalues --- 0.52808 0.53877 0.53889 0.54311 0.55336 Eigenvalues --- 0.58251 0.61843 1.30721 RFO step: Lambda=-9.26052864D-04 EMin= 2.43818534D-03 Quartic linear search produced a step of -0.63255. Iteration 1 RMS(Cart)= 0.07603090 RMS(Int)= 0.00266027 Iteration 2 RMS(Cart)= 0.00469108 RMS(Int)= 0.00010678 Iteration 3 RMS(Cart)= 0.00001506 RMS(Int)= 0.00010654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39201 -0.00002 -0.00277 0.00280 0.00002 3.39203 R2 3.22396 -0.00007 -0.00096 0.00106 0.00010 3.22406 R3 2.56097 -0.00006 0.00028 -0.00033 -0.00005 2.56092 R4 2.59416 0.00116 0.00012 0.00013 0.00024 2.59441 R5 1.81965 0.00238 0.00373 -0.00228 0.00145 1.82110 R6 2.69250 0.00005 -0.00007 0.00015 0.00008 2.69258 R7 2.58141 -0.00150 -0.00279 0.00147 -0.00118 2.58023 R8 2.49218 -0.00022 -0.00144 0.00144 0.00001 2.49219 R9 2.57356 -0.00086 0.00091 -0.00167 -0.00086 2.57270 R10 2.49570 0.00026 -0.00125 0.00160 0.00042 2.49612 R11 2.55826 0.00108 0.00097 0.00005 0.00089 2.55915 R12 2.72610 0.00400 0.00479 0.00003 0.00482 2.73092 R13 2.53315 0.00037 0.00009 0.00015 0.00024 2.53339 R14 2.54211 -0.00003 -0.00004 0.00013 0.00008 2.54219 R15 2.18333 0.00029 0.00027 -0.00019 0.00008 2.18341 R16 2.03799 0.00032 0.00166 -0.00143 0.00023 2.03822 R17 2.03651 0.00001 0.00146 -0.00162 -0.00016 2.03636 R18 2.92456 0.00826 0.01232 0.00233 0.01465 2.93921 R19 2.05368 0.00012 -0.00023 -0.00051 -0.00074 2.05294 R20 2.06279 -0.00023 0.00048 -0.00093 -0.00045 2.06235 R21 2.96407 0.00562 0.00864 0.00061 0.00926 2.97333 R22 2.79368 0.00219 0.00442 -0.00321 0.00122 2.79490 R23 2.64217 0.00060 0.00305 -0.00240 0.00062 2.64279 R24 2.63584 0.00401 0.00220 0.00179 0.00396 2.63980 R25 2.61973 0.00013 0.00085 -0.00094 -0.00010 2.61963 R26 2.04096 0.00079 0.00265 -0.00204 0.00061 2.04156 R27 2.64106 -0.00093 -0.00117 0.00026 -0.00088 2.64018 R28 2.59469 -0.00063 -0.00024 -0.00057 -0.00078 2.59392 R29 2.05020 0.00069 0.00253 -0.00190 0.00063 2.05083 R30 2.56997 -0.00014 0.00020 -0.00043 -0.00023 2.56974 R31 2.61463 0.00067 0.00175 -0.00109 0.00066 2.61529 R32 2.04546 -0.00199 0.00066 -0.00230 -0.00164 2.04382 R33 2.64204 -0.00001 -0.00031 0.00021 -0.00010 2.64194 R34 2.03795 0.00033 0.00153 -0.00127 0.00026 2.03821 R35 2.78501 0.00085 0.00207 -0.00110 0.00097 2.78598 R36 2.65086 0.00026 0.00020 0.00007 0.00027 2.65114 R37 2.65204 -0.00005 -0.00019 0.00016 -0.00003 2.65201 R38 2.62020 0.00030 0.00046 -0.00019 0.00027 2.62047 R39 2.04468 0.00060 0.00250 -0.00198 0.00051 2.04519 R40 2.64979 0.00007 0.00026 -0.00021 0.00004 2.64984 R41 2.04453 0.00057 0.00215 -0.00162 0.00053 2.04506 R42 2.65022 0.00008 0.00031 -0.00027 0.00003 2.65026 R43 2.70141 0.00037 0.00070 -0.00034 0.00036 2.70177 R44 2.61992 0.00033 0.00052 -0.00024 0.00028 2.62019 R45 2.04480 0.00056 0.00209 -0.00158 0.00052 2.04532 R46 2.04333 0.00044 0.00157 -0.00116 0.00041 2.04374 A1 1.54824 0.00017 0.00011 0.00014 0.00025 1.54848 A2 1.90406 0.00090 0.00823 -0.00556 0.00267 1.90673 A3 1.79851 -0.00124 -0.00387 0.00116 -0.00269 1.79581 A4 1.78751 0.00061 0.00067 0.00081 0.00126 1.78877 A5 1.91445 -0.00181 -0.00495 0.00143 -0.00320 1.91126 A6 2.10924 -0.00009 0.00053 -0.00073 0.00059 2.10983 A7 2.25482 0.00193 0.00725 -0.00605 0.00197 2.25679 A8 1.96987 0.00044 0.00084 -0.00006 0.00078 1.97065 A9 2.00441 0.00085 0.00310 -0.00194 0.00121 2.00562 A10 2.15432 -0.00059 -0.00214 0.00110 -0.00106 2.15326 A11 2.12446 -0.00026 -0.00098 0.00083 -0.00017 2.12429 A12 1.91982 0.00160 0.00509 -0.00145 0.00347 1.92329 A13 2.22336 -0.00118 -0.00804 0.00575 -0.00211 2.22125 A14 2.13963 -0.00040 0.00319 -0.00470 -0.00133 2.13830 A15 1.91692 0.01111 0.03829 -0.01714 0.02130 1.93821 A16 1.88607 -0.00334 -0.00675 0.00406 -0.00239 1.88368 A17 1.92365 -0.00374 -0.01184 0.00202 -0.00966 1.91399 A18 1.92527 -0.00259 -0.00118 0.00138 0.00034 1.92561 A19 1.88531 -0.00243 -0.00536 0.00019 -0.00517 1.88015 A20 1.92688 0.00112 -0.01382 0.00930 -0.00437 1.92251 A21 1.81912 0.00334 0.00446 -0.00401 0.00062 1.81974 A22 1.95576 -0.00358 -0.00639 -0.00576 -0.01184 1.94392 A23 1.96240 -0.00381 -0.01317 -0.00233 -0.01541 1.94699 A24 1.89838 -0.00007 0.02548 -0.01346 0.01193 1.91031 A25 1.95385 -0.00143 -0.00763 0.01198 0.00427 1.95812 A26 1.87458 0.00533 -0.00202 0.01258 0.01046 1.88505 A27 2.10011 -0.00894 -0.00216 -0.01125 -0.01310 2.08701 A28 2.11063 0.01110 0.00910 0.00637 0.01573 2.12637 A29 2.06729 -0.00220 -0.00458 0.00152 -0.00290 2.06439 A30 2.08187 0.00149 0.00289 -0.00007 0.00275 2.08463 A31 2.13717 -0.00167 -0.00007 -0.00270 -0.00273 2.13444 A32 2.06112 0.00022 -0.00246 0.00270 0.00029 2.06140 A33 2.06443 0.00025 0.00050 0.00025 0.00076 2.06519 A34 2.08772 -0.00022 0.00012 -0.00033 -0.00020 2.08752 A35 2.12967 -0.00003 -0.00066 0.00014 -0.00054 2.12914 A36 2.03695 -0.00004 0.00015 -0.00089 -0.00071 2.03624 A37 2.08370 0.00021 0.00296 -0.00248 0.00046 2.08415 A38 2.16028 -0.00014 -0.00315 0.00348 0.00031 2.16059 A39 2.14385 0.00098 0.00037 0.00186 0.00225 2.14610 A40 2.06497 0.00517 0.00335 0.00446 0.00778 2.07276 A41 2.11503 -0.00506 -0.00576 -0.00238 -0.00817 2.10686 A42 2.10219 -0.00023 0.00220 -0.00275 -0.00065 2.10154 A43 2.23746 -0.00156 0.00160 -0.00339 -0.00178 2.23568 A44 2.04062 0.00226 0.00159 0.00131 0.00290 2.04352 A45 2.00510 -0.00070 -0.00320 0.00208 -0.00112 2.00398 A46 1.95711 -0.00043 -0.00011 -0.00054 -0.00065 1.95646 A47 2.19632 -0.00019 -0.00154 0.00103 -0.00051 2.19581 A48 2.12866 0.00062 0.00174 -0.00054 0.00120 2.12986 A49 1.94938 0.00015 0.00092 -0.00075 0.00016 1.94955 A50 2.10404 -0.00028 -0.00419 0.00396 -0.00023 2.10380 A51 2.22964 0.00013 0.00328 -0.00318 0.00010 2.22974 A52 2.00007 -0.00033 -0.00177 0.00123 -0.00054 1.99952 A53 2.09735 -0.00024 -0.00096 0.00068 -0.00028 2.09706 A54 2.18566 0.00056 0.00273 -0.00192 0.00081 2.18647 A55 2.12086 0.00070 0.00237 -0.00126 0.00111 2.12197 A56 2.08742 -0.00030 -0.00040 -0.00012 -0.00052 2.08690 A57 2.07491 -0.00039 -0.00197 0.00138 -0.00060 2.07431 A58 2.10892 0.00017 0.00087 -0.00060 0.00027 2.10919 A59 2.10463 -0.00001 0.00027 -0.00027 -0.00000 2.10463 A60 2.06958 -0.00016 -0.00114 0.00087 -0.00027 2.06930 A61 2.09185 0.00017 0.00128 -0.00107 0.00020 2.09205 A62 2.10124 -0.00007 -0.00130 0.00134 0.00004 2.10127 A63 2.09009 -0.00010 0.00003 -0.00026 -0.00024 2.08985 A64 2.09015 -0.00034 -0.00237 0.00195 -0.00042 2.08973 A65 2.09477 0.00017 0.00117 -0.00096 0.00021 2.09497 A66 2.09827 0.00018 0.00120 -0.00099 0.00021 2.09848 A67 2.09434 0.00017 0.00111 -0.00092 0.00018 2.09452 A68 2.08917 -0.00010 0.00002 -0.00024 -0.00022 2.08895 A69 2.09967 -0.00007 -0.00112 0.00116 0.00004 2.09971 A70 2.10618 0.00023 0.00109 -0.00073 0.00036 2.10654 A71 2.07821 -0.00016 -0.00011 -0.00027 -0.00038 2.07783 A72 2.09879 -0.00007 -0.00098 0.00100 0.00002 2.09881 A73 3.14003 -0.00001 -0.00004 -0.00009 -0.00013 3.13989 A74 3.14113 0.00001 0.00006 0.00002 0.00007 3.14120 D1 -0.00659 0.00009 -0.00004 0.00328 0.00324 -0.00335 D2 3.08531 0.00018 0.00235 0.00188 0.00423 3.08955 D3 -0.00149 -0.00009 -0.00027 -0.00319 -0.00346 -0.00495 D4 3.12465 -0.00005 -0.00007 -0.00143 -0.00150 3.12315 D5 -2.83935 -0.00045 0.00774 -0.01815 -0.01043 -2.84977 D6 -0.78956 -0.00035 0.03752 -0.03935 -0.00180 -0.79136 D7 1.32400 0.00124 0.02127 -0.02885 -0.00760 1.31641 D8 0.00270 0.00006 0.00056 0.00150 0.00211 0.00481 D9 -3.14104 -0.00013 -0.00274 0.00012 -0.00264 3.13951 D10 -0.00924 0.00016 0.00312 -0.00040 0.00273 -0.00651 D11 3.10321 0.00049 0.01968 -0.01591 0.00386 3.10706 D12 -0.01033 0.00036 0.00562 0.00152 0.00725 -0.00308 D13 -3.05738 -0.00005 -0.04217 0.05588 0.01341 -3.04397 D14 0.00473 -0.00025 -0.00384 -0.00189 -0.00583 -0.00110 D15 -3.13476 -0.00006 -0.00061 -0.00054 -0.00117 -3.13592 D16 0.01291 -0.00034 -0.00574 -0.00073 -0.00654 0.00637 D17 -3.10119 -0.00062 -0.02133 0.01370 -0.00758 -3.10878 D18 3.04974 -0.00006 0.04710 -0.06053 -0.01351 3.03623 D19 -0.06437 -0.00034 0.03151 -0.04611 -0.01455 -0.07892 D20 1.73036 0.00014 0.02950 -0.02341 0.00595 1.73631 D21 -0.37067 -0.00123 0.01188 -0.01746 -0.00573 -0.37639 D22 -2.47765 0.00172 0.03929 -0.03255 0.00673 -2.47092 D23 -1.29629 -0.00010 -0.02843 0.04215 0.01378 -1.28251 D24 2.88587 -0.00146 -0.04604 0.04810 0.00210 2.88797 D25 0.77888 0.00149 -0.01863 0.03300 0.01456 0.79345 D26 0.01322 -0.00005 0.00036 -0.00246 -0.00210 0.01112 D27 -3.08089 -0.00012 -0.00182 -0.00118 -0.00300 -3.08389 D28 -0.01476 -0.00002 -0.00057 -0.00002 -0.00059 -0.01535 D29 -3.14124 0.00000 -0.00026 0.00078 0.00052 -3.14072 D30 1.19004 -0.00003 -0.03361 0.05106 0.01738 1.20742 D31 -0.89898 0.00238 -0.04153 0.06644 0.02503 -0.87395 D32 -2.96765 -0.00330 -0.05081 0.05228 0.00147 -2.96618 D33 -3.01604 0.00118 -0.01796 0.04624 0.02814 -2.98791 D34 1.17812 0.00358 -0.02588 0.06161 0.03578 1.21391 D35 -0.89054 -0.00210 -0.03516 0.04745 0.01222 -0.87832 D36 -0.90856 -0.00052 -0.03869 0.05855 0.01981 -0.88875 D37 -2.99758 0.00188 -0.04660 0.07393 0.02745 -2.97012 D38 1.21694 -0.00380 -0.05589 0.05977 0.00389 1.22084 D39 -0.17420 0.00051 0.06011 0.03675 0.09675 -0.07746 D40 3.07798 0.00109 0.02714 0.07263 0.09982 -3.10538 D41 1.82759 0.00252 0.07748 0.02055 0.09795 1.92554 D42 -1.20341 0.00310 0.04451 0.05643 0.10102 -1.10239 D43 -2.33769 0.00390 0.08196 0.03463 0.11653 -2.22116 D44 0.91449 0.00448 0.04898 0.07051 0.11961 1.03410 D45 0.12433 0.00156 0.00942 -0.00408 0.00531 0.12964 D46 -3.01649 0.00143 0.01044 -0.00710 0.00331 -3.01317 D47 -1.91669 0.00080 0.01723 -0.00546 0.01185 -1.90483 D48 1.22568 0.00066 0.01825 -0.00848 0.00986 1.23554 D49 2.28377 -0.00168 -0.00825 -0.00400 -0.01230 2.27147 D50 -0.85705 -0.00182 -0.00723 -0.00701 -0.01430 -0.87134 D51 -3.06250 -0.00069 -0.03066 0.03360 0.00274 -3.05976 D52 -0.00604 -0.00004 -0.02541 0.03278 0.00717 0.00113 D53 -0.02879 -0.00041 0.00196 -0.00107 0.00097 -0.02781 D54 3.02767 0.00024 0.00721 -0.00189 0.00541 3.03308 D55 0.01767 0.00214 0.03237 -0.01825 0.01409 0.03176 D56 3.11199 -0.00084 0.02757 -0.03405 -0.00662 3.10537 D57 -3.01537 0.00315 -0.00006 0.01778 0.01778 -2.99759 D58 0.07896 0.00017 -0.00486 0.00197 -0.00293 0.07603 D59 -3.14016 0.00030 0.00243 -0.00196 0.00045 -3.13971 D60 -0.05484 0.00022 0.00161 -0.00062 0.00094 -0.05391 D61 0.08286 -0.00023 -0.00268 -0.00092 -0.00364 0.07922 D62 -3.11501 -0.00031 -0.00350 0.00043 -0.00315 -3.11817 D63 -3.11237 0.00016 -0.00297 0.00258 -0.00044 -3.11281 D64 0.09874 -0.00023 -0.00212 0.00071 -0.00142 0.09732 D65 0.08623 0.00023 -0.00215 0.00119 -0.00096 0.08527 D66 -2.98585 -0.00016 -0.00130 -0.00067 -0.00195 -2.98779 D67 -0.03501 -0.00044 -0.00093 -0.00014 -0.00103 -0.03604 D68 3.03371 -0.00002 -0.00155 0.00154 0.00000 3.03372 D69 3.04583 -0.00258 -0.00035 -0.01743 -0.01776 3.02808 D70 -0.04712 0.00019 0.00430 -0.00135 0.00292 -0.04420 D71 0.05784 -0.00007 -0.00211 0.00185 -0.00026 0.05757 D72 -3.13801 0.00000 0.00044 0.00033 0.00078 -3.13724 D73 -3.08452 0.00006 -0.00311 0.00481 0.00170 -3.08282 D74 0.00281 0.00014 -0.00056 0.00329 0.00273 0.00555 D75 0.00946 0.00008 0.00053 0.00260 0.00313 0.01259 D76 3.13506 0.00005 0.00016 0.00178 0.00194 3.13700 D77 -3.11530 0.00004 0.00040 0.00060 0.00100 -3.11430 D78 0.01029 0.00001 0.00003 -0.00022 -0.00019 0.01011 D79 -3.00221 0.00004 -0.00327 0.00599 0.00272 -2.99949 D80 0.13853 0.00003 -0.00320 0.00566 0.00246 0.14099 D81 0.15621 0.00007 -0.00288 0.00686 0.00397 0.16018 D82 -2.98624 0.00006 -0.00281 0.00652 0.00371 -2.98253 D83 -3.13714 -0.00001 -0.00022 0.00007 -0.00015 -3.13730 D84 0.01620 0.00001 0.00003 0.00026 0.00029 0.01649 D85 0.00530 -0.00000 -0.00029 0.00040 0.00011 0.00541 D86 -3.12455 0.00002 -0.00003 0.00059 0.00056 -3.12399 D87 3.13661 0.00001 -0.00014 0.00017 0.00003 3.13664 D88 -0.00351 0.00000 -0.00017 0.00026 0.00009 -0.00342 D89 -0.00581 -0.00001 -0.00007 -0.00016 -0.00023 -0.00604 D90 3.13725 -0.00001 -0.00010 -0.00007 -0.00017 3.13708 D91 -0.00129 0.00001 0.00044 -0.00037 0.00007 -0.00122 D92 -3.13876 0.00001 0.00002 0.00010 0.00012 -3.13864 D93 3.12878 -0.00002 0.00020 -0.00056 -0.00036 3.12842 D94 -0.00869 -0.00002 -0.00022 -0.00009 -0.00031 -0.00900 D95 -0.00228 -0.00001 -0.00024 0.00009 -0.00015 -0.00242 D96 3.14105 0.00000 -0.00018 0.00020 0.00002 3.14107 D97 3.13522 -0.00001 0.00018 -0.00038 -0.00020 3.13502 D98 -0.00464 0.00000 0.00024 -0.00027 -0.00003 -0.00467 D99 0.00176 0.00000 -0.00012 0.00015 0.00003 0.00180 D100 -3.14032 0.00001 0.00020 -0.00005 0.00015 -3.14016 D101 -3.14156 -0.00001 -0.00018 0.00004 -0.00014 3.14148 D102 -0.00046 -0.00000 0.00014 -0.00016 -0.00002 -0.00048 D103 0.00232 0.00001 0.00028 -0.00012 0.00016 0.00248 D104 -3.14075 0.00001 0.00031 -0.00021 0.00010 -3.14065 D105 -3.13878 -0.00000 -0.00005 0.00008 0.00004 -3.13874 D106 0.00133 -0.00000 -0.00002 -0.00001 -0.00003 0.00130 Item Value Threshold Converged? Maximum Force 0.011107 0.000450 NO RMS Force 0.001922 0.000300 NO Maximum Displacement 0.452394 0.001800 NO RMS Displacement 0.077460 0.001200 NO Predicted change in Energy=-8.965870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.145457 5.319626 7.767664 2 9 0 -0.096004 7.375283 1.267212 3 9 0 3.002779 10.179473 4.785346 4 8 0 2.681910 5.911764 5.076232 5 1 0 1.737035 5.741265 4.993557 6 7 0 4.907460 6.185356 1.545970 7 7 0 4.838005 8.205322 2.567465 8 7 0 4.697494 7.202054 3.476946 9 7 0 1.870143 7.706545 8.795516 10 7 0 -0.077275 9.165501 16.012257 11 6 0 4.959123 7.544838 1.429995 12 6 0 4.737625 6.006797 2.841552 13 6 0 4.413296 7.492453 4.863787 14 6 0 2.899038 7.316684 5.172461 15 6 0 2.051914 8.102448 4.104471 16 6 0 1.297295 7.393452 3.164421 17 6 0 0.630380 8.084630 2.164827 18 6 0 0.634767 9.480264 2.100446 19 6 0 1.418250 10.136791 3.016565 20 6 0 2.131739 9.491298 3.977532 21 6 0 2.538316 7.831808 6.511101 22 6 0 2.180603 7.109438 7.636067 23 6 0 1.711858 5.487012 9.409233 24 6 0 1.619496 6.830416 9.785124 25 6 0 1.260331 7.315405 11.130216 26 6 0 1.157543 6.441707 12.223044 27 6 0 0.813664 6.913638 13.480797 28 6 0 0.565613 8.280744 13.669871 29 6 0 0.669968 9.163168 12.584826 30 6 0 1.015111 8.682551 11.330874 31 6 0 0.210186 8.771099 14.964982 32 1 0 5.094631 8.055354 0.489596 33 1 0 4.616229 5.070400 3.360813 34 1 0 1.270723 6.313675 3.141442 35 1 0 -0.014382 9.983114 1.390855 36 1 0 2.551477 8.904851 6.645805 37 1 0 1.532550 4.616465 10.020234 38 1 0 1.356505 5.384611 12.103587 39 1 0 0.739142 6.233522 14.319276 40 1 0 0.479649 10.218445 12.731862 41 1 0 1.097565 9.359606 10.491567 42 1 0 4.722582 8.514925 5.061515 43 1 0 4.965210 6.802205 5.504090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.176751 0.000000 3 F 5.766050 5.462893 0.000000 4 O 2.807529 4.936328 4.289628 0.000000 5 H 2.835535 4.462701 4.619865 0.963687 0.000000 6 N 6.862042 5.150561 5.484007 4.182185 4.704749 7 N 6.528333 5.169533 3.490605 4.025304 4.644730 8 N 5.335419 5.281151 3.667287 2.878392 3.632950 9 N 2.613362 7.787865 4.845586 4.208715 4.281932 10 N 9.365073 14.853336 11.685821 11.738677 11.680277 11 C 7.282469 5.060589 4.693289 4.598661 5.131638 12 C 5.608754 5.264530 4.919273 3.037892 3.702049 13 C 4.277473 5.769130 3.035751 2.354020 3.200917 14 C 3.360239 4.921857 2.890706 1.424852 1.965757 15 C 4.601286 3.632128 2.383646 2.477965 2.542599 16 C 5.119568 2.353936 3.646641 2.787038 2.503763 17 C 6.429035 1.355182 4.108986 4.172098 3.836373 18 C 7.190998 2.378918 3.647610 5.077429 4.854400 19 C 6.804914 3.602655 2.375109 4.867229 4.830194 20 C 5.636323 4.097096 1.372902 3.784560 3.905233 21 C 2.836256 5.886121 2.950506 2.401258 2.704693 22 C 1.794987 6.768747 4.269391 2.870277 3.008573 23 C 1.706099 8.551400 6.713121 4.460528 4.423062 24 C 2.574736 8.706013 6.174742 4.913890 4.915200 25 C 4.009157 9.956008 7.176099 6.375094 6.353248 26 C 4.699515 11.066761 8.526145 7.326763 7.286420 27 C 6.079015 12.256111 9.542996 8.667803 8.617443 28 C 6.789710 12.453254 9.406367 9.161954 9.115899 29 C 6.336792 11.483538 8.204071 8.426062 8.394965 30 C 5.028261 10.208860 7.002538 7.041024 7.023812 31 C 8.213362 13.772108 10.649276 10.586434 10.532829 32 H 8.315775 5.292435 5.228880 5.608336 6.075699 33 H 5.058376 5.648079 5.543928 2.718850 3.377228 34 H 4.811987 2.551019 4.543879 2.428249 1.993847 35 H 8.190038 2.612036 4.545810 6.117833 5.834399 36 H 3.778526 6.186921 2.299922 3.382180 3.660808 37 H 2.438065 9.320872 7.778990 5.238509 5.155043 38 H 4.407595 11.113036 8.902672 7.170656 7.129132 39 H 6.762880 13.128498 10.563636 9.450489 9.391866 40 H 7.170537 11.825952 8.337555 9.055723 9.028152 41 H 4.983890 9.510566 6.071490 6.612384 6.612824 42 H 4.916783 6.238132 2.409296 3.307719 4.075696 43 H 3.908045 6.625364 3.971608 2.487852 3.436183 6 7 8 9 10 6 N 0.000000 7 N 2.264628 0.000000 8 N 2.192356 1.361414 0.000000 9 N 8.005949 6.917052 6.044470 0.000000 10 N 15.588531 14.347277 13.556827 7.615926 0.000000 11 C 1.365398 1.320889 2.091880 7.988671 15.512390 12 C 1.318810 2.217818 1.354243 6.823583 14.374566 13 C 3.600084 2.441650 1.445139 4.687426 12.134773 14 C 4.297103 3.366790 2.474339 3.786443 11.392004 15 C 4.286643 3.183595 2.864191 4.711230 12.143265 16 C 4.136685 3.681320 3.419891 5.668811 13.042105 17 C 4.720555 4.228569 4.363715 6.756182 13.907565 18 C 5.423999 4.417102 4.857030 7.035353 13.933576 19 C 5.472758 3.953099 4.424712 6.285425 13.117469 20 C 4.954430 3.311480 3.474813 5.144584 12.240118 21 C 5.742488 4.580431 3.776869 2.383422 9.944447 22 C 6.736390 5.826962 4.862264 1.340614 8.915490 23 C 8.516481 7.998238 6.859112 2.308253 7.767381 24 C 8.894406 8.021457 7.028890 1.345270 6.863587 25 C 10.316798 9.322683 8.390440 2.444522 5.389468 26 C 11.319341 10.482669 9.465918 3.722306 4.827211 27 C 12.638419 11.703187 10.735192 4.867926 3.503277 28 C 13.047270 11.896321 11.051323 5.078468 2.585125 29 C 12.193443 10.892086 10.149898 4.233325 3.507942 30 C 10.822694 9.572858 8.799773 2.848106 4.831345 31 C 14.450617 13.245197 12.432731 6.476962 1.155410 32 H 2.155888 2.099020 3.132108 8.916686 16.399208 33 H 2.149790 3.241346 2.136361 6.635228 14.101697 34 H 3.973392 4.078392 3.555916 5.853883 13.251712 35 H 6.218645 5.300058 5.855582 7.972654 14.644379 36 H 6.241363 4.727622 4.188863 2.553705 9.731840 37 H 9.255516 8.907845 7.714710 3.341033 7.693478 38 H 11.167530 10.536360 9.427844 4.074130 5.623927 39 H 13.436314 12.601339 11.582864 5.827597 3.482703 40 H 12.688399 11.241125 10.608595 4.872158 3.489964 41 H 10.228141 8.838250 8.174316 2.491200 5.647649 42 H 4.221389 2.515842 2.057941 4.767877 11.974165 43 H 4.006313 3.257098 2.083474 4.607685 11.892578 11 12 13 14 15 11 C 0.000000 12 C 2.099316 0.000000 13 C 3.477298 2.530177 0.000000 14 C 4.278091 3.244895 1.555362 0.000000 15 C 3.989439 3.633148 2.554365 1.573419 0.000000 16 C 4.054644 3.723295 3.550649 2.569766 1.398506 17 C 4.423729 4.652398 4.684603 3.844790 2.404848 18 C 4.784917 5.426569 5.085737 4.386944 2.814746 19 C 4.666177 5.301484 4.401710 3.846248 2.392409 20 C 4.274664 4.496981 3.160115 2.597220 1.396922 21 C 5.635628 4.651152 2.518801 1.478997 2.470162 22 C 6.813596 5.544507 3.580106 2.574579 3.670804 23 C 8.857067 7.249819 5.655143 4.765221 5.924242 24 C 9.026168 7.655996 5.697646 4.811481 5.837369 25 C 10.384027 9.083281 7.017170 6.179014 7.113869 26 C 11.496035 10.050797 8.115581 7.314992 8.334818 27 C 12.759510 11.375999 9.356561 8.575528 9.532157 28 C 13.025324 11.824932 9.642261 8.864551 9.681826 29 C 12.060104 11.019978 8.741753 7.957476 8.657444 30 C 10.718071 9.648075 7.401839 6.583375 7.323413 31 C 14.396250 13.233164 11.015227 10.258593 11.035840 32 H 1.078581 3.139385 4.462580 5.224508 4.725216 33 H 3.157290 1.077594 2.857701 3.358065 4.040056 34 H 4.248425 3.493353 3.772499 2.789708 2.176555 35 H 5.539176 6.363740 6.153778 5.467944 3.894893 36 H 5.903480 5.258355 2.938848 2.194041 2.711419 37 H 9.700979 7.983671 6.569547 5.714838 6.886078 38 H 11.470441 9.879493 8.136441 7.358860 8.476797 39 H 13.625761 12.156374 10.222064 9.460582 10.467019 40 H 12.447733 11.562291 9.209300 8.450929 9.021160 41 H 10.015843 9.111207 6.793545 5.975929 6.579227 42 H 3.766293 3.349503 1.086372 2.184812 2.866800 43 H 4.141231 2.788113 1.091348 2.154932 3.483800 16 17 18 19 20 16 C 0.000000 17 C 1.386251 0.000000 18 C 2.434290 1.397125 0.000000 19 C 2.749982 2.357448 1.372642 0.000000 20 C 2.399668 2.742024 2.400937 1.359848 0.000000 21 C 3.596186 4.753339 5.078856 4.333506 3.055843 22 C 4.566894 5.769632 6.217196 5.575468 4.365836 23 C 6.542481 7.771655 8.397889 7.910300 6.761211 24 C 6.652408 7.785906 8.188141 7.535649 6.408651 25 C 7.966264 9.020352 9.306701 8.591652 7.526935 26 C 9.109555 10.205137 10.581734 9.923752 8.845198 27 C 10.338846 11.377872 11.667560 10.966056 9.934470 28 C 10.568213 11.506897 11.631647 10.847342 9.892402 29 C 9.605700 10.475743 10.489233 9.646734 8.736702 30 C 8.272386 9.193582 9.272637 8.450152 7.481481 31 C 11.930338 12.825434 12.891061 12.086736 11.177437 32 H 4.691754 4.768311 4.951322 4.922777 4.796495 33 H 4.055917 5.138381 6.073505 6.001158 5.108559 34 H 1.080348 2.121344 3.393435 3.827999 3.396717 35 H 3.401821 2.149184 1.085253 2.172322 3.396854 36 H 3.997165 4.943939 4.966403 3.996656 2.764015 37 H 7.400620 8.634205 9.337322 8.918432 7.786993 38 H 9.162294 10.324548 10.833194 10.254803 9.137758 39 H 11.228881 12.295082 12.643260 11.976976 10.931793 40 H 10.009249 10.781377 10.658141 9.760872 8.938480 41 H 7.588987 8.436731 8.404740 7.522135 6.596932 42 H 4.072991 5.032104 5.139069 4.210805 2.973346 43 H 4.390583 5.620146 6.124502 5.467008 4.194062 21 22 23 24 25 21 C 0.000000 22 C 1.383953 0.000000 23 C 3.818412 2.448694 0.000000 24 C 3.544890 2.238557 1.398056 0.000000 25 C 4.820389 3.619171 2.551212 1.474275 0.000000 26 C 6.038643 4.746880 3.022621 2.511563 1.402920 27 C 7.238378 6.005641 4.406773 3.783423 2.426140 28 C 7.439159 6.355072 5.222246 4.278478 2.804346 29 C 6.492564 5.566870 4.968305 3.765855 2.424592 30 C 5.125830 4.181465 3.793367 2.486971 1.403383 31 C 8.818762 7.768954 6.626205 5.708181 4.234062 32 H 6.545475 7.775498 9.879244 9.999194 11.334557 33 H 4.676261 5.326138 6.722523 7.304098 8.755897 34 H 3.907188 4.654328 6.337442 6.672869 8.051340 35 H 6.112389 7.216554 9.353567 9.114429 10.178248 36 H 1.081544 2.083669 4.474720 3.876492 4.929842 37 H 4.864567 3.509862 1.078575 2.228097 2.930945 38 H 6.217825 4.859310 2.719615 2.744956 2.164408 39 H 8.170627 6.892773 5.060828 4.657235 3.407669 40 H 6.973665 6.206955 5.911401 4.632629 3.406226 41 H 4.500449 3.793430 4.067652 2.677363 2.147818 42 H 2.709053 3.881414 6.093880 5.897389 7.089088 43 H 2.822051 3.520477 5.250160 5.433402 6.755946 26 27 28 29 30 26 C 0.000000 27 C 1.386692 0.000000 28 C 2.413658 1.402233 0.000000 29 C 2.788363 2.425654 1.402457 0.000000 30 C 2.416120 2.791380 2.415451 1.386547 0.000000 31 C 3.720454 2.452989 1.429716 2.455658 3.723236 32 H 12.481118 13.725942 13.938524 12.926697 11.600395 33 H 9.611562 10.966818 11.532150 10.835412 9.462429 34 H 9.083209 10.366827 10.733795 9.882207 8.528992 35 H 11.456495 12.500962 12.410024 11.244805 10.077465 36 H 6.254257 7.328168 7.326027 6.235285 4.935556 37 H 2.885222 4.215364 5.261345 5.290906 4.303321 38 H 1.082269 2.128217 3.386198 3.870454 3.404414 39 H 2.147694 1.082201 2.154752 3.405279 3.873557 40 H 3.870683 3.405029 2.154516 1.082335 2.146732 41 H 3.393486 3.872835 3.398313 2.145498 1.081498 42 H 8.264093 9.419558 9.562376 8.569954 7.285486 43 H 7.731276 8.993087 9.392684 8.611625 7.286316 31 32 33 34 35 31 C 0.000000 32 H 15.294015 0.000000 33 H 12.952418 4.169257 0.000000 34 H 12.122696 4.968702 3.575789 0.000000 35 H 13.629979 5.534486 7.032642 4.263899 0.000000 36 H 8.643393 6.714773 5.455033 4.542585 5.946493 37 H 6.592432 10.739992 7.352756 7.089912 10.279110 38 H 4.579294 12.489645 9.335985 9.010580 11.738321 39 H 2.671335 14.613330 11.682148 11.190754 13.482259 40 H 2.674742 13.260848 11.464302 10.385046 11.354201 41 H 4.598393 10.849748 9.034708 7.958142 9.189568 42 H 10.886046 4.609997 3.842974 4.521892 6.169939 43 H 10.770111 5.170327 2.777512 4.412482 7.199529 36 37 38 39 40 36 H 0.000000 37 H 5.551147 0.000000 38 H 6.603592 2.227420 0.000000 39 H 8.324825 4.661130 2.451747 0.000000 40 H 6.561866 6.312187 4.952732 4.297305 0.000000 41 H 4.136490 4.786309 4.297236 4.955020 2.477568 42 H 2.715826 7.068464 8.409525 10.333380 8.929652 43 H 3.398639 6.079159 7.654129 9.792373 9.166878 41 42 43 41 H 0.000000 42 H 6.583290 0.000000 43 H 6.809840 1.785540 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): 0.3359187 0.0571910 0.0544939 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 2803.4741922883 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2803.4257296276 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.30D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.36D-07 NBFU= 753 Lowest energy guess from the checkpoint file: "/tmp/Gau-25339.chk" B after Tr= 0.054938 -0.019080 0.006388 Rot= 0.999999 0.000400 0.000675 -0.000907 Ang= 0.14 deg. B after Tr= 0.005009 -0.012806 0.006491 Rot= 1.000000 0.000465 -0.000426 -0.000375 Ang= 0.08 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. SCF Done: E(RB3LYP) = -1755.14605360 A.U. after 18 cycles NFock= 18 Conv=0.39D-08 -V/T= 2.0033 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 -0.000112842 0.000054148 0.000266401 2 9 -0.000032973 0.000095802 -0.000002164 3 9 -0.000706230 -0.001610841 0.000710852 4 8 0.000413995 -0.000121818 -0.000043952 5 1 -0.000943055 -0.000563659 -0.000019797 6 7 0.000074368 -0.000027894 0.000040433 7 7 -0.000603243 -0.000086911 -0.000539070 8 7 0.002536272 0.000202445 0.000317918 9 7 -0.000070965 -0.000207399 -0.000200974 10 7 -0.000045808 0.000063911 0.000164216 11 6 0.000412172 -0.000780495 0.001201853 12 6 -0.001290280 0.000643499 -0.001219919 13 6 -0.000549102 0.000071764 -0.000572504 14 6 0.000155199 0.000198881 0.001332885 15 6 -0.000194484 0.001036412 -0.000229906 16 6 -0.000486584 0.000234552 -0.000356410 17 6 -0.000242244 -0.000205161 -0.000157949 18 6 0.000170664 0.000047555 0.000399428 19 6 -0.000206290 -0.000796336 -0.000207607 20 6 0.000685267 0.000508970 0.000988124 21 6 0.000485393 -0.000200803 -0.001545765 22 6 -0.000093499 0.000089680 0.000986048 23 6 0.000143028 0.000687075 -0.000097565 24 6 -0.000030672 -0.000421825 -0.000175107 25 6 -0.000008379 0.000063911 0.000056028 26 6 -0.000105777 0.000520404 0.000100994 27 6 0.000047521 0.000288990 -0.000368975 28 6 -0.000045373 0.000069950 0.000174269 29 6 0.000061425 -0.000411834 -0.000066309 30 6 -0.000022140 -0.000294559 0.000214213 31 6 -0.000006581 0.000007666 0.000027629 32 1 0.000141744 0.000093823 -0.000241493 33 1 0.000573721 -0.000412670 -0.000053378 34 1 -0.000145161 -0.000128761 -0.000324842 35 1 -0.000186529 0.000325880 -0.000287480 36 1 -0.000061855 0.000998233 -0.000339960 37 1 -0.000017841 -0.000312150 0.000011955 38 1 0.000105849 -0.000430758 -0.000013914 39 1 -0.000024708 -0.000255104 0.000284040 40 1 -0.000061775 0.000367486 0.000042331 41 1 0.000031168 0.000174768 -0.000222014 42 1 0.000121883 0.000104387 -0.000240490 43 1 0.000134721 0.000318786 0.000207928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536272 RMS 0.000507816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004278600 RMS 0.000676984 Search for a local minimum. Step number 4 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 1 4 DE= -3.77D-04 DEPred=-8.97D-04 R= 4.21D-01 Trust test= 4.21D-01 RLast= 3.50D-01 DXMaxT set to 7.50D-02 ITU= 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00854 0.00961 0.01036 0.01087 Eigenvalues --- 0.01128 0.01422 0.01438 0.01499 0.01527 Eigenvalues --- 0.01690 0.01690 0.01754 0.01776 0.01907 Eigenvalues --- 0.01977 0.02050 0.02055 0.02115 0.02121 Eigenvalues --- 0.02124 0.02156 0.02158 0.02183 0.02189 Eigenvalues --- 0.02192 0.02195 0.02206 0.02228 0.02279 Eigenvalues --- 0.02286 0.02291 0.02416 0.02460 0.02505 Eigenvalues --- 0.02534 0.03617 0.04737 0.05561 0.06881 Eigenvalues --- 0.07104 0.08001 0.09282 0.12663 0.15656 Eigenvalues --- 0.15961 0.15978 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16059 Eigenvalues --- 0.16727 0.20917 0.22000 0.22258 0.22964 Eigenvalues --- 0.23104 0.23351 0.23413 0.23639 0.23747 Eigenvalues --- 0.23968 0.24016 0.24708 0.24923 0.24955 Eigenvalues --- 0.24964 0.24995 0.24998 0.25000 0.25031 Eigenvalues --- 0.25268 0.25744 0.26474 0.28689 0.34183 Eigenvalues --- 0.34413 0.34572 0.35105 0.35156 0.35217 Eigenvalues --- 0.35482 0.35526 0.35543 0.35573 0.35684 Eigenvalues --- 0.35697 0.36006 0.36026 0.36114 0.38557 Eigenvalues --- 0.39966 0.40978 0.41449 0.41823 0.42162 Eigenvalues --- 0.43514 0.43978 0.45153 0.45157 0.45210 Eigenvalues --- 0.46044 0.46418 0.46764 0.47870 0.48168 Eigenvalues --- 0.49438 0.50196 0.50294 0.51869 0.52708 Eigenvalues --- 0.53839 0.53874 0.54082 0.54825 0.55466 Eigenvalues --- 0.58166 0.62034 1.30725 RFO step: Lambda=-1.45653387D-04 EMin= 2.65400905D-03 Quartic linear search produced a step of -0.32411. Iteration 1 RMS(Cart)= 0.03940382 RMS(Int)= 0.00028722 Iteration 2 RMS(Cart)= 0.00063028 RMS(Int)= 0.00005474 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00005474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39203 -0.00009 -0.00143 0.00110 -0.00033 3.39170 R2 3.22406 -0.00003 -0.00053 0.00039 -0.00014 3.22392 R3 2.56092 -0.00003 0.00016 -0.00018 -0.00002 2.56091 R4 2.59441 -0.00084 -0.00002 -0.00061 -0.00063 2.59378 R5 1.82110 0.00103 0.00144 -0.00002 0.00142 1.82252 R6 2.69258 0.00076 -0.00006 0.00097 0.00091 2.69349 R7 2.58023 -0.00056 -0.00105 0.00008 -0.00089 2.57934 R8 2.49219 -0.00059 -0.00074 0.00012 -0.00060 2.49158 R9 2.57270 -0.00015 0.00074 -0.00077 -0.00008 2.57262 R10 2.49612 -0.00027 -0.00078 0.00041 -0.00033 2.49579 R11 2.55915 0.00061 0.00021 0.00060 0.00074 2.55989 R12 2.73092 0.00091 0.00089 0.00094 0.00183 2.73275 R13 2.53339 -0.00008 -0.00003 0.00000 -0.00003 2.53336 R14 2.54219 0.00007 -0.00005 0.00009 0.00005 2.54224 R15 2.18341 0.00018 0.00011 -0.00001 0.00010 2.18351 R16 2.03822 0.00027 0.00077 -0.00024 0.00054 2.03876 R17 2.03636 0.00027 0.00080 -0.00031 0.00049 2.03684 R18 2.93921 0.00174 0.00156 0.00342 0.00498 2.94419 R19 2.05294 0.00009 0.00012 0.00013 0.00025 2.05320 R20 2.06235 -0.00001 0.00039 -0.00038 0.00001 2.06236 R21 2.97333 0.00012 0.00143 0.00023 0.00166 2.97499 R22 2.79490 -0.00038 0.00187 -0.00168 0.00019 2.79509 R23 2.64279 0.00092 0.00136 -0.00009 0.00125 2.64405 R24 2.63980 -0.00197 -0.00016 -0.00157 -0.00174 2.63805 R25 2.61963 0.00035 0.00047 0.00006 0.00052 2.62016 R26 2.04156 0.00014 0.00116 -0.00067 0.00049 2.04206 R27 2.64018 0.00029 -0.00031 0.00051 0.00022 2.64040 R28 2.59392 -0.00011 0.00013 -0.00030 -0.00015 2.59377 R29 2.05083 0.00045 0.00109 -0.00019 0.00091 2.05174 R30 2.56974 -0.00016 0.00018 -0.00036 -0.00019 2.56955 R31 2.61529 0.00100 0.00068 0.00051 0.00120 2.61649 R32 2.04382 0.00095 0.00087 0.00017 0.00104 2.04487 R33 2.64194 -0.00029 -0.00013 -0.00020 -0.00033 2.64161 R34 2.03821 0.00026 0.00070 -0.00019 0.00052 2.03873 R35 2.78598 0.00043 0.00075 0.00010 0.00085 2.78682 R36 2.65114 0.00007 0.00001 0.00010 0.00011 2.65125 R37 2.65201 -0.00002 -0.00009 0.00004 -0.00005 2.65196 R38 2.62047 0.00014 0.00015 0.00005 0.00020 2.62067 R39 2.04519 0.00044 0.00111 -0.00024 0.00087 2.04607 R40 2.64984 0.00006 0.00012 -0.00002 0.00010 2.64993 R41 2.04506 0.00038 0.00093 -0.00017 0.00076 2.04582 R42 2.65026 0.00005 0.00015 -0.00005 0.00009 2.65035 R43 2.70177 0.00021 0.00024 0.00010 0.00034 2.70211 R44 2.62019 0.00016 0.00017 0.00005 0.00022 2.62042 R45 2.04532 0.00037 0.00090 -0.00016 0.00074 2.04606 R46 2.04374 0.00028 0.00067 -0.00011 0.00056 2.04430 A1 1.54848 0.00010 -0.00002 0.00025 0.00023 1.54872 A2 1.90673 0.00070 0.00335 -0.00050 0.00286 1.90959 A3 1.79581 -0.00031 -0.00111 -0.00029 -0.00138 1.79443 A4 1.78877 -0.00007 -0.00006 0.00018 -0.00003 1.78874 A5 1.91126 -0.00050 -0.00150 -0.00012 -0.00143 1.90983 A6 2.10983 0.00017 0.00008 -0.00046 0.00010 2.10992 A7 2.25679 0.00033 0.00308 -0.00212 0.00142 2.25822 A8 1.97065 0.00030 0.00018 0.00055 0.00073 1.97138 A9 2.00562 0.00052 0.00120 0.00005 0.00127 2.00689 A10 2.15326 -0.00030 -0.00075 -0.00005 -0.00082 2.15244 A11 2.12429 -0.00022 -0.00045 0.00002 -0.00044 2.12385 A12 1.92329 0.00036 0.00148 0.00014 0.00150 1.92479 A13 2.22125 -0.00048 -0.00344 0.00128 -0.00210 2.21915 A14 2.13830 0.00014 0.00207 -0.00127 0.00086 2.13916 A15 1.93821 0.00335 0.01272 0.00055 0.01330 1.95151 A16 1.88368 -0.00098 -0.00268 0.00050 -0.00213 1.88155 A17 1.91399 -0.00108 -0.00293 -0.00092 -0.00380 1.91018 A18 1.92561 -0.00075 -0.00071 -0.00085 -0.00155 1.92406 A19 1.88015 -0.00086 -0.00107 -0.00135 -0.00241 1.87774 A20 1.92251 0.00033 -0.00567 0.00210 -0.00354 1.91897 A21 1.81974 -0.00042 0.00208 0.00147 0.00361 1.82335 A22 1.94392 0.00066 0.00056 0.00213 0.00278 1.94670 A23 1.94699 0.00109 -0.00175 0.00325 0.00151 1.94850 A24 1.91031 0.00119 0.00919 -0.00553 0.00367 1.91397 A25 1.95812 -0.00044 -0.00529 0.00089 -0.00444 1.95368 A26 1.88505 -0.00196 -0.00443 -0.00219 -0.00666 1.87839 A27 2.08701 0.00379 0.00314 0.00269 0.00599 2.09300 A28 2.12637 -0.00428 -0.00044 -0.00529 -0.00557 2.12079 A29 2.06439 0.00052 -0.00141 0.00182 0.00048 2.06487 A30 2.08463 -0.00052 0.00059 -0.00108 -0.00053 2.08410 A31 2.13444 0.00061 0.00085 0.00020 0.00107 2.13550 A32 2.06140 -0.00010 -0.00135 0.00084 -0.00049 2.06091 A33 2.06519 0.00022 0.00001 0.00036 0.00037 2.06556 A34 2.08752 -0.00002 0.00013 -0.00032 -0.00019 2.08733 A35 2.12914 -0.00020 -0.00017 0.00000 -0.00017 2.12897 A36 2.03624 -0.00004 0.00030 -0.00023 0.00009 2.03633 A37 2.08415 0.00016 0.00137 -0.00070 0.00066 2.08481 A38 2.16059 -0.00012 -0.00172 0.00097 -0.00076 2.15983 A39 2.14610 0.00014 -0.00054 0.00076 0.00021 2.14631 A40 2.07276 -0.00200 -0.00080 -0.00196 -0.00274 2.07002 A41 2.10686 0.00192 -0.00030 0.00297 0.00270 2.10956 A42 2.10154 0.00012 0.00134 -0.00110 0.00020 2.10174 A43 2.23568 0.00200 0.00140 0.00278 0.00418 2.23986 A44 2.04352 -0.00143 -0.00012 -0.00253 -0.00265 2.04087 A45 2.00398 -0.00057 -0.00128 -0.00025 -0.00153 2.00245 A46 1.95646 -0.00026 0.00016 -0.00074 -0.00058 1.95588 A47 2.19581 0.00052 -0.00062 0.00155 0.00093 2.19674 A48 2.12986 -0.00025 0.00050 -0.00084 -0.00034 2.12952 A49 1.94955 0.00007 0.00042 -0.00021 0.00021 1.94976 A50 2.10380 -0.00021 -0.00207 0.00109 -0.00098 2.10282 A51 2.22974 0.00014 0.00165 -0.00089 0.00075 2.23049 A52 1.99952 -0.00020 -0.00073 0.00015 -0.00059 1.99894 A53 2.09706 -0.00012 -0.00040 0.00006 -0.00034 2.09672 A54 2.18647 0.00032 0.00114 -0.00020 0.00094 2.18741 A55 2.12197 0.00031 0.00085 0.00004 0.00089 2.12286 A56 2.08690 -0.00008 -0.00004 -0.00018 -0.00021 2.08669 A57 2.07431 -0.00023 -0.00082 0.00014 -0.00068 2.07363 A58 2.10919 0.00010 0.00036 -0.00007 0.00029 2.10948 A59 2.10463 -0.00002 0.00014 -0.00013 0.00001 2.10464 A60 2.06930 -0.00008 -0.00050 0.00019 -0.00031 2.06899 A61 2.09205 0.00013 0.00059 -0.00019 0.00040 2.09246 A62 2.10127 -0.00008 -0.00068 0.00037 -0.00031 2.10096 A63 2.08985 -0.00005 0.00009 -0.00018 -0.00009 2.08976 A64 2.08973 -0.00025 -0.00108 0.00034 -0.00074 2.08899 A65 2.09497 0.00012 0.00053 -0.00017 0.00036 2.09534 A66 2.09848 0.00012 0.00055 -0.00018 0.00037 2.09885 A67 2.09452 0.00010 0.00051 -0.00019 0.00032 2.09484 A68 2.08895 -0.00004 0.00008 -0.00016 -0.00008 2.08887 A69 2.09971 -0.00006 -0.00059 0.00036 -0.00023 2.09948 A70 2.10654 0.00014 0.00044 -0.00004 0.00040 2.10695 A71 2.07783 -0.00008 0.00007 -0.00026 -0.00020 2.07763 A72 2.09881 -0.00007 -0.00051 0.00030 -0.00021 2.09860 A73 3.13989 0.00000 0.00002 0.00003 0.00005 3.13995 A74 3.14120 0.00000 0.00000 0.00004 0.00005 3.14125 D1 -0.00335 -0.00007 -0.00107 -0.00086 -0.00193 -0.00529 D2 3.08955 -0.00008 -0.00017 -0.00161 -0.00177 3.08777 D3 -0.00495 0.00006 0.00098 0.00088 0.00186 -0.00309 D4 3.12315 0.00001 0.00045 -0.00006 0.00038 3.12353 D5 -2.84977 -0.00061 0.00734 -0.01131 -0.00397 -2.85375 D6 -0.79136 0.00088 0.01981 -0.01595 0.00387 -0.78748 D7 1.31641 -0.00041 0.01336 -0.01503 -0.00167 1.31473 D8 0.00481 -0.00010 -0.00040 -0.00194 -0.00231 0.00250 D9 3.13951 0.00001 -0.00055 0.00093 0.00038 3.13989 D10 -0.00651 -0.00014 0.00071 -0.00380 -0.00309 -0.00960 D11 3.10706 0.00048 0.00883 0.00231 0.01116 3.11822 D12 -0.00308 -0.00037 0.00053 -0.00861 -0.00803 -0.01111 D13 -3.04397 -0.00036 -0.02595 0.01707 -0.00902 -3.05299 D14 -0.00110 0.00030 -0.00008 0.00659 0.00647 0.00537 D15 -3.13592 0.00019 0.00007 0.00377 0.00383 -3.13209 D16 0.00637 0.00034 -0.00082 0.00815 0.00730 0.01367 D17 -3.10878 -0.00024 -0.00847 0.00234 -0.00612 -3.11489 D18 3.03623 0.00031 0.02851 -0.02020 0.00827 3.04450 D19 -0.07892 -0.00026 0.02086 -0.02601 -0.00515 -0.08406 D20 1.73631 0.00005 0.01319 -0.01022 0.00293 1.73924 D21 -0.37639 -0.00043 0.00794 -0.00983 -0.00194 -0.37833 D22 -2.47092 0.00038 0.01795 -0.01214 0.00578 -2.46514 D23 -1.28251 0.00011 -0.01903 0.02092 0.00193 -1.28058 D24 2.88797 -0.00037 -0.02427 0.02131 -0.00294 2.88504 D25 0.79345 0.00044 -0.01427 0.01900 0.00479 0.79823 D26 0.01112 0.00006 0.00087 0.00061 0.00148 0.01260 D27 -3.08389 0.00004 0.00004 0.00124 0.00128 -3.08261 D28 -0.01535 -0.00001 -0.00010 0.00006 -0.00004 -0.01539 D29 -3.14072 -0.00003 -0.00030 -0.00036 -0.00067 -3.14139 D30 1.20742 -0.00027 -0.02286 -0.01165 -0.03453 1.17289 D31 -0.87395 -0.00140 -0.02939 -0.01224 -0.04160 -0.91555 D32 -2.96618 0.00055 -0.02651 -0.00633 -0.03285 -2.99903 D33 -2.98791 0.00017 -0.01832 -0.01122 -0.02958 -3.01749 D34 1.21391 -0.00096 -0.02486 -0.01181 -0.03665 1.17726 D35 -0.87832 0.00099 -0.02198 -0.00590 -0.02790 -0.90622 D36 -0.88875 -0.00039 -0.02624 -0.01000 -0.03625 -0.92500 D37 -2.97012 -0.00152 -0.03278 -0.01059 -0.04332 -3.01344 D38 1.22084 0.00043 -0.02990 -0.00468 -0.03458 1.18626 D39 -0.07746 -0.00042 -0.00056 -0.00856 -0.00914 -0.08659 D40 -3.10538 -0.00084 -0.01845 -0.00061 -0.01902 -3.12440 D41 1.92554 0.00015 0.00796 -0.00885 -0.00094 1.92460 D42 -1.10239 -0.00027 -0.00994 -0.00089 -0.01082 -1.11321 D43 -2.22116 -0.00089 0.00422 -0.01250 -0.00830 -2.22945 D44 1.03410 -0.00131 -0.01367 -0.00455 -0.01817 1.01593 D45 0.12964 0.00002 0.00311 0.00578 0.00888 0.13852 D46 -3.01317 0.00007 0.00428 0.00547 0.00974 -3.00343 D47 -1.90483 0.00012 0.00499 0.00124 0.00623 -1.89861 D48 1.23554 0.00017 0.00616 0.00094 0.00709 1.24263 D49 2.27147 0.00023 -0.00024 0.00904 0.00881 2.28027 D50 -0.87134 0.00027 0.00093 0.00874 0.00967 -0.86167 D51 -3.05976 0.00004 -0.01659 0.00987 -0.00672 -3.06648 D52 0.00113 -0.00006 -0.01534 0.00925 -0.00609 -0.00496 D53 -0.02781 0.00012 0.00069 0.00173 0.00244 -0.02538 D54 3.03308 0.00002 0.00194 0.00111 0.00306 3.03614 D55 0.03176 -0.00025 0.01202 -0.00861 0.00345 0.03520 D56 3.10537 0.00046 0.01627 -0.01001 0.00630 3.11167 D57 -2.99759 -0.00087 -0.00579 -0.00082 -0.00663 -3.00422 D58 0.07603 -0.00017 -0.00154 -0.00222 -0.00378 0.07224 D59 -3.13971 -0.00003 0.00110 -0.00101 0.00008 -3.13962 D60 -0.05391 0.00002 0.00052 -0.00007 0.00045 -0.05345 D61 0.07922 0.00003 -0.00019 -0.00040 -0.00059 0.07863 D62 -3.11817 0.00009 -0.00077 0.00055 -0.00022 -3.11838 D63 -3.11281 -0.00007 -0.00138 -0.00023 -0.00161 -3.11442 D64 0.09732 -0.00001 -0.00063 -0.00077 -0.00139 0.09592 D65 0.08527 -0.00013 -0.00079 -0.00121 -0.00200 0.08327 D66 -2.98779 -0.00008 -0.00003 -0.00175 -0.00178 -2.98957 D67 -0.03604 0.00006 -0.00014 0.00076 0.00061 -0.03542 D68 3.03372 0.00001 -0.00079 0.00124 0.00045 3.03416 D69 3.02808 0.00064 0.00558 -0.00061 0.00498 3.03306 D70 -0.04420 0.00008 0.00126 0.00102 0.00228 -0.04192 D71 0.05757 0.00013 -0.00100 0.00348 0.00248 0.06006 D72 -3.13724 0.00012 -0.00003 0.00268 0.00266 -3.13458 D73 -3.08282 0.00008 -0.00214 0.00378 0.00164 -3.08119 D74 0.00555 0.00007 -0.00117 0.00298 0.00181 0.00736 D75 0.01259 -0.00005 -0.00074 -0.00075 -0.00150 0.01109 D76 3.13700 -0.00003 -0.00055 -0.00030 -0.00084 3.13615 D77 -3.11430 0.00001 -0.00012 0.00026 0.00014 -3.11417 D78 0.01011 0.00002 0.00008 0.00071 0.00079 0.01089 D79 -2.99949 0.00005 -0.00256 0.00525 0.00269 -2.99680 D80 0.14099 0.00005 -0.00244 0.00485 0.00241 0.14340 D81 0.16018 0.00004 -0.00276 0.00477 0.00200 0.16218 D82 -2.98253 0.00003 -0.00264 0.00437 0.00173 -2.98081 D83 -3.13730 -0.00001 -0.00006 -0.00015 -0.00021 -3.13751 D84 0.01649 0.00001 -0.00008 0.00030 0.00023 0.01672 D85 0.00541 0.00000 -0.00019 0.00025 0.00006 0.00547 D86 -3.12399 0.00002 -0.00020 0.00070 0.00050 -3.12349 D87 3.13664 0.00000 -0.00008 0.00015 0.00007 3.13672 D88 -0.00342 0.00000 -0.00011 0.00016 0.00005 -0.00338 D89 -0.00604 -0.00001 0.00004 -0.00023 -0.00019 -0.00623 D90 3.13708 -0.00001 0.00000 -0.00023 -0.00022 3.13686 D91 -0.00122 0.00000 0.00020 -0.00011 0.00009 -0.00113 D92 -3.13864 0.00000 -0.00003 0.00011 0.00008 -3.13856 D93 3.12842 -0.00001 0.00022 -0.00056 -0.00033 3.12809 D94 -0.00900 -0.00001 -0.00001 -0.00033 -0.00034 -0.00934 D95 -0.00242 -0.00000 -0.00007 -0.00005 -0.00012 -0.00254 D96 3.14107 0.00000 -0.00010 0.00010 0.00001 3.14108 D97 3.13502 -0.00000 0.00016 -0.00027 -0.00011 3.13491 D98 -0.00467 -0.00000 0.00013 -0.00012 0.00001 -0.00465 D99 0.00180 -0.00000 -0.00007 0.00006 -0.00001 0.00179 D100 -3.14016 0.00001 0.00005 0.00011 0.00016 -3.14000 D101 3.14148 -0.00000 -0.00005 -0.00009 -0.00014 3.14135 D102 -0.00048 0.00000 0.00008 -0.00004 0.00004 -0.00044 D103 0.00248 0.00001 0.00009 0.00008 0.00017 0.00265 D104 -3.14065 0.00001 0.00013 0.00007 0.00020 -3.14046 D105 -3.13874 0.00000 -0.00004 0.00003 -0.00000 -3.13875 D106 0.00130 0.00000 -0.00000 0.00002 0.00002 0.00133 Item Value Threshold Converged? Maximum Force 0.004279 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.165335 0.001800 NO RMS Displacement 0.039445 0.001200 NO Predicted change in Energy=-2.156980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.158492 5.313935 7.764720 2 9 0 -0.126903 7.434244 1.257122 3 9 0 2.961369 10.178199 4.832347 4 8 0 2.668641 5.912923 5.053412 5 1 0 1.723687 5.738290 4.971518 6 7 0 4.986480 6.122006 1.577867 7 7 0 4.861193 8.165228 2.547289 8 7 0 4.715058 7.182975 3.478498 9 7 0 1.861906 7.700532 8.785690 10 7 0 -0.075061 9.171058 16.003766 11 6 0 5.024137 7.478488 1.430988 12 6 0 4.783715 5.973550 2.872187 13 6 0 4.399950 7.503869 4.852893 14 6 0 2.883390 7.318121 5.157700 15 6 0 2.029402 8.113294 4.100905 16 6 0 1.275266 7.419222 3.148426 17 6 0 0.598843 8.128002 2.167335 18 6 0 0.593792 9.524838 2.134097 19 6 0 1.375388 10.166077 3.062456 20 6 0 2.096462 9.504483 4.006521 21 6 0 2.522950 7.826945 6.498933 22 6 0 2.175484 7.103385 7.627119 23 6 0 1.730545 5.482111 9.407614 24 6 0 1.624191 6.825434 9.779426 25 6 0 1.264579 7.312166 11.124261 26 6 0 1.177768 6.443281 12.222374 27 6 0 0.833488 6.917444 13.479295 28 6 0 0.568596 8.282188 13.662892 29 6 0 0.656947 9.159818 12.572488 30 6 0 1.002773 8.677002 11.319437 31 6 0 0.212695 8.774802 14.957215 32 1 0 5.178525 7.967862 0.481973 33 1 0 4.669520 5.047094 3.411078 34 1 0 1.255271 6.339825 3.101292 35 1 0 -0.060865 10.039884 1.437703 36 1 0 2.526587 8.900688 6.633085 37 1 0 1.563058 4.610886 10.021479 38 1 0 1.390125 5.387769 12.107889 39 1 0 0.771568 6.240368 14.321768 40 1 0 0.453842 10.213777 12.714685 41 1 0 1.072970 9.350996 10.476178 42 1 0 4.695405 8.534391 5.029592 43 1 0 4.953772 6.838551 5.517487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.215787 0.000000 3 F 5.736244 5.463420 0.000000 4 O 2.823160 4.953918 4.281021 0.000000 5 H 2.858515 4.483044 4.611293 0.964439 0.000000 6 N 6.850375 5.288812 5.580808 4.182762 4.723338 7 N 6.531160 5.203842 3.589273 4.020051 4.648748 8 N 5.329263 5.333127 3.725548 2.877709 3.642050 9 N 2.612698 7.791381 4.793389 4.216192 4.291551 10 N 9.367392 14.848661 11.620449 11.749622 11.693155 11 C 7.281028 5.154164 4.807567 4.595792 5.143599 12 C 5.591401 5.371800 4.984200 3.038907 3.718375 13 C 4.277696 5.781593 3.036771 2.359819 3.208384 14 C 3.367313 4.928475 2.879580 1.425334 1.968615 15 C 4.612658 3.632887 2.380631 2.481437 2.547955 16 C 5.149999 2.354429 3.645613 2.799893 2.519976 17 C 6.456176 1.355174 4.109396 4.185700 3.852200 18 C 7.203049 2.378880 3.648679 5.086583 4.864727 19 C 6.802046 3.602641 2.376552 4.870906 4.834370 20 C 5.629263 4.097370 1.372569 3.784531 3.905687 21 C 2.837300 5.886640 2.915152 2.402965 2.708191 22 C 1.794813 6.781396 4.228812 2.878259 3.019905 23 C 1.706025 8.584373 6.670925 4.474897 4.443492 24 C 2.574713 8.721619 6.123942 4.925319 4.930290 25 C 4.009804 9.965519 7.119088 6.386273 6.367426 26 C 4.701906 11.086971 8.470144 7.341526 7.305474 27 C 6.081385 12.270736 9.483149 8.681726 8.635110 28 C 6.791666 12.454151 9.343380 9.173155 9.129383 29 C 6.337198 11.472992 8.139855 8.433608 8.403543 30 C 5.028113 10.201510 6.940607 7.048285 7.032199 31 C 8.215577 13.769712 10.584785 10.597516 10.545978 32 H 8.318794 5.388244 5.359769 5.605385 6.087932 33 H 5.032958 5.774400 5.591603 2.729549 3.404506 34 H 4.859612 2.551298 4.543175 2.447577 2.019655 35 H 8.203127 2.612725 4.547157 6.128243 5.846041 36 H 3.779007 6.171908 2.250272 3.382645 3.661450 37 H 2.437576 9.361692 7.738045 5.253504 5.176769 38 H 4.411230 11.145788 8.851584 7.188605 7.152756 39 H 6.765849 13.149813 10.504802 9.466179 9.412003 40 H 7.170525 11.804187 8.271650 9.060783 9.033223 41 H 4.982793 9.492346 6.008589 6.616110 6.616371 42 H 4.928305 6.220653 2.397476 3.313674 4.080768 43 H 3.897191 6.657239 3.948714 2.508780 3.455735 6 7 8 9 10 6 N 0.000000 7 N 2.265001 0.000000 8 N 2.193563 1.361369 0.000000 9 N 8.012953 6.937530 6.047697 0.000000 10 N 15.589178 14.368545 13.556550 7.616751 0.000000 11 C 1.364930 1.320715 2.091686 8.008786 15.531660 12 C 1.318490 2.216983 1.354635 6.818281 14.362107 13 C 3.602687 2.442530 1.446108 4.684788 12.130425 14 C 4.320750 3.382831 2.488573 3.788401 11.393987 15 C 4.367523 3.230397 2.909576 4.705915 12.133660 16 C 4.233501 3.711707 3.463659 5.674683 13.044235 17 C 4.860334 4.279414 4.422155 6.751347 13.892046 18 C 5.584295 4.497775 4.927126 7.012838 13.890293 19 C 5.621254 4.052115 4.497264 6.250682 13.060297 20 C 5.068700 3.400986 3.539104 5.113679 12.196744 21 C 5.761309 4.604053 3.787224 2.383741 9.944755 22 C 6.742273 5.843392 4.864857 1.340598 8.916750 23 C 8.503853 8.004008 6.852349 2.307691 7.770313 24 C 8.891870 8.035984 7.027303 1.345294 6.865262 25 C 10.315166 9.339583 8.389291 2.444696 5.390703 26 C 11.309953 10.494761 9.461234 3.722838 4.827967 27 C 12.630283 11.717002 10.730939 4.868346 3.503882 28 C 13.047295 11.916237 11.050942 5.079180 2.585358 29 C 12.200608 10.916479 10.152676 4.233353 3.508508 30 C 10.830332 9.596870 8.803040 2.848065 4.832055 31 C 14.451065 13.265986 12.432463 6.477783 1.155461 32 H 2.155238 2.098852 3.132093 8.945566 16.430882 33 H 2.148618 3.241238 2.137429 6.618904 14.074584 34 H 4.036110 4.079422 3.580965 5.876386 13.276276 35 H 6.391017 5.382581 5.927581 7.947486 14.591958 36 H 6.271154 4.762879 4.206110 2.552623 9.728892 37 H 9.235685 8.909240 7.704631 3.341017 7.698465 38 H 11.151422 10.543608 9.420421 4.075347 5.624758 39 H 13.423357 12.612236 11.576534 5.828300 3.483510 40 H 12.701027 11.269305 10.613712 4.871965 3.490710 41 H 10.243137 8.867016 8.181238 2.490823 5.648414 42 H 4.221224 2.515075 2.057330 4.778317 11.983120 43 H 4.004386 3.254339 2.081608 4.580808 11.861357 11 12 13 14 15 11 C 0.000000 12 C 2.097544 0.000000 13 C 3.478460 2.532262 0.000000 14 C 4.300802 3.262312 1.558000 0.000000 15 C 4.062004 3.697904 2.560543 1.574297 0.000000 16 C 4.123972 3.804667 3.560340 2.575551 1.399169 17 C 4.532913 4.759373 4.695762 3.849331 2.405288 18 C 4.930503 5.541829 5.095391 4.387941 2.814563 19 C 4.816450 5.406494 4.409194 3.843822 2.391658 20 C 4.394236 4.579905 3.166206 2.593192 1.395999 21 C 5.662280 4.658263 2.517330 1.479096 2.464979 22 C 6.829902 5.539745 3.578403 2.577843 3.670891 23 C 8.857755 7.230157 5.653204 4.770928 5.930734 24 C 9.037838 7.643183 5.695247 4.815462 5.836812 25 C 10.398148 9.070443 7.014083 6.182268 7.110154 26 C 11.503052 10.032423 8.112740 7.320117 8.335015 27 C 12.768634 11.358080 9.352986 8.579719 9.529662 28 C 13.042900 11.812551 9.638524 8.867130 9.674403 29 C 12.084379 11.012645 8.737527 7.957887 8.645609 30 C 10.741937 9.641587 7.398192 6.584093 7.312929 31 C 14.414896 13.220785 11.011162 10.260849 11.027125 32 H 1.078867 3.137878 4.463901 5.249022 4.799458 33 H 3.155658 1.077852 2.861336 3.376169 4.104591 34 H 4.276776 3.554794 3.783135 2.799401 2.178003 35 H 5.693684 6.485582 6.163908 5.469461 3.895332 36 H 5.943250 5.273245 2.937631 2.192849 2.697983 37 H 9.695294 7.958760 6.567464 5.720904 6.894746 38 H 11.470543 9.856865 8.134610 7.366222 8.482272 39 H 13.630462 12.135132 10.218669 9.465807 10.466902 40 H 12.477628 11.558637 9.204517 8.449588 9.005088 41 H 10.046565 9.110294 6.789846 5.974647 6.564356 42 H 3.764698 3.349643 1.086505 2.186120 2.854357 43 H 4.136900 2.788326 1.091353 2.155439 3.490504 16 17 18 19 20 16 C 0.000000 17 C 1.386527 0.000000 18 C 2.434520 1.397241 0.000000 19 C 2.750024 2.357544 1.372563 0.000000 20 C 2.399793 2.742293 2.400917 1.359748 0.000000 21 C 3.598451 4.749270 5.065203 4.312518 3.034492 22 C 4.579174 5.774503 6.207937 5.554853 4.345141 23 C 6.567885 7.791222 8.398804 7.894727 6.744270 24 C 6.666670 7.790504 8.173099 7.505963 6.381753 25 C 7.976560 9.018610 9.282722 8.552765 7.494031 26 C 9.126801 10.211623 10.564580 9.889508 8.815622 27 C 10.352478 11.378970 11.643431 10.925100 9.900572 28 C 10.573461 11.496631 11.595600 10.796722 9.852607 29 C 9.603381 10.456349 10.444962 9.590069 8.692915 30 C 8.271740 9.177447 9.233448 8.398448 7.440404 31 C 11.933740 12.812045 12.850687 12.032157 11.135470 32 H 4.758825 4.882579 5.116000 5.094594 4.927754 33 H 4.149330 5.254456 6.188087 6.097280 5.181071 34 H 1.080610 2.121497 3.393718 3.828334 3.397367 35 H 3.402895 2.150087 1.085732 2.172227 3.396990 36 H 3.987905 4.925055 4.936208 3.959275 2.729177 37 H 7.430237 8.659526 9.343297 8.906367 7.772485 38 H 9.187598 10.341645 10.827096 10.229971 9.114735 39 H 11.246643 12.301352 12.623735 11.939343 10.900189 40 H 9.999879 10.752585 10.603918 9.696239 8.890074 41 H 7.580806 8.411741 8.357640 7.464522 6.551912 42 H 4.059525 5.013930 5.117431 4.189813 2.956731 43 H 4.413733 5.643723 6.137825 5.468495 4.189801 21 22 23 24 25 21 C 0.000000 22 C 1.384586 0.000000 23 C 3.819239 2.448808 0.000000 24 C 3.545762 2.239108 1.397882 0.000000 25 C 4.821012 3.619853 2.552078 1.474724 0.000000 26 C 6.040019 4.748425 3.025274 2.512634 1.402979 27 C 7.239263 6.006953 4.409476 3.784536 2.426485 28 C 7.439695 6.356274 5.224744 4.279921 2.805349 29 C 6.492040 5.567005 4.969363 3.766444 2.424952 30 C 5.125504 4.181475 3.793685 2.487186 1.403357 31 C 8.819198 7.770230 6.629009 5.709804 4.235245 32 H 6.578430 7.798634 9.886081 10.019035 11.358134 33 H 4.676557 5.312584 6.692179 7.279587 8.730256 34 H 3.919503 4.681125 6.382105 6.705922 8.081681 35 H 6.098299 7.206467 9.354247 9.097056 10.150204 36 H 1.082097 2.083669 4.474189 3.875624 4.928157 37 H 4.865466 3.510067 1.078848 2.228576 2.932939 38 H 6.220391 4.861833 2.723283 2.746527 2.164853 39 H 8.171984 6.894498 5.063941 4.658556 3.408206 40 H 6.972356 6.206602 5.912305 4.633177 3.406771 41 H 4.499295 3.792681 4.067248 2.677269 2.147919 42 H 2.716431 3.891648 6.105234 5.908791 7.099957 43 H 2.801616 3.498510 5.230890 5.408365 6.728326 26 27 28 29 30 26 C 0.000000 27 C 1.386798 0.000000 28 C 2.414075 1.402284 0.000000 29 C 2.788083 2.425223 1.402506 0.000000 30 C 2.415663 2.791001 2.415817 1.386666 0.000000 31 C 3.721117 2.453449 1.429897 2.456119 3.723871 32 H 12.496696 13.744566 13.967350 12.963254 11.635738 33 H 9.580220 10.935372 11.505786 10.814188 9.442638 34 H 9.121998 10.402620 10.760655 9.900197 8.547752 35 H 11.435860 12.471946 12.366930 11.192551 10.031821 36 H 6.252865 7.326011 7.323555 6.232111 4.932945 37 H 2.889647 4.220068 5.265672 5.293530 4.304871 38 H 1.082732 2.128499 3.386829 3.870627 3.404519 39 H 2.147936 1.082602 2.155074 3.405336 3.873582 40 H 3.870797 3.405080 2.154832 1.082728 2.147026 41 H 3.393375 3.872756 3.398807 2.145726 1.081796 42 H 8.275423 9.430079 9.572253 8.578786 7.295067 43 H 7.705190 8.965119 9.362771 8.580444 7.256233 31 32 33 34 35 31 C 0.000000 32 H 15.324596 0.000000 33 H 12.925648 4.167688 0.000000 34 H 12.148210 4.990316 3.663907 0.000000 35 H 13.581328 5.714709 7.155327 4.264995 0.000000 36 H 8.640665 6.763070 5.461106 4.543987 5.914783 37 H 6.597209 10.739788 7.316952 7.139534 10.285541 38 H 4.580065 12.496830 9.300807 9.057780 11.730320 39 H 2.671982 14.626874 11.647365 11.231338 13.458395 40 H 2.675395 13.304360 11.446556 10.395534 11.290061 41 H 4.599105 10.892785 9.020775 7.968019 9.135326 42 H 10.895420 4.608167 3.844672 4.513201 6.147380 43 H 10.739430 5.165487 2.779762 4.445856 7.213859 36 37 38 39 40 36 H 0.000000 37 H 5.550856 0.000000 38 H 6.603456 2.233061 0.000000 39 H 8.323056 4.666279 2.451693 0.000000 40 H 6.557922 6.314753 4.953300 4.297865 0.000000 41 H 4.133418 4.787022 4.297702 4.955343 2.477624 42 H 2.721972 7.079860 8.421899 10.344253 8.937104 43 H 3.374640 6.061796 7.631366 9.765450 9.134614 41 42 43 41 H 0.000000 42 H 6.591978 0.000000 43 H 6.779500 1.783443 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): 0.3293901 0.0573782 0.0544311 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 2798.8458588067 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2798.7978078028 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.31D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.15D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25339.chk" B after Tr= -0.030549 0.017022 -0.009098 Rot= 0.999999 -0.000381 -0.000039 0.000963 Ang= -0.12 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. SCF Done: E(RB3LYP) = -1755.14626142 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0033 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 -0.000009047 0.000062663 -0.000125184 2 9 -0.000001439 0.000055368 0.000048418 3 9 -0.000050139 -0.000263536 0.000219283 4 8 0.000345629 0.000255528 -0.000153515 5 1 -0.000255459 -0.000065941 0.000076512 6 7 0.000019321 0.000094466 0.000386571 7 7 0.000107218 0.000161280 -0.000298211 8 7 -0.000240289 0.000203917 0.000397299 9 7 0.000025019 0.000011584 -0.000157685 10 7 -0.000013809 0.000015327 0.000041597 11 6 -0.000175567 0.000053175 0.000328721 12 6 -0.000312008 -0.000160315 -0.000295129 13 6 -0.000403850 -0.000541026 -0.000143799 14 6 0.000197786 -0.000082600 0.000175890 15 6 0.000121947 0.000063964 -0.000421887 16 6 0.000022431 0.000029636 -0.000095180 17 6 -0.000055867 -0.000041794 -0.000011600 18 6 -0.000025334 0.000015804 0.000175111 19 6 -0.000017133 -0.000202890 -0.000083601 20 6 0.000185055 0.000085704 0.000094825 21 6 0.000355698 0.000037909 -0.000511802 22 6 -0.000076595 -0.000010945 0.000477280 23 6 0.000032518 0.000285942 -0.000016177 24 6 0.000038806 -0.000189958 -0.000101576 25 6 -0.000005100 0.000024983 0.000031563 26 6 -0.000023992 0.000173896 0.000007506 27 6 0.000014634 0.000098190 -0.000141044 28 6 -0.000017189 0.000027350 0.000071087 29 6 0.000026966 -0.000137680 -0.000035615 30 6 -0.000033696 -0.000089880 0.000063327 31 6 0.000001644 -0.000000342 -0.000001864 32 1 0.000063054 0.000058702 -0.000093703 33 1 0.000221190 -0.000182259 -0.000018349 34 1 0.000034324 -0.000140502 0.000025536 35 1 -0.000033765 0.000115748 -0.000084390 36 1 -0.000107094 0.000232638 0.000049568 37 1 -0.000005825 -0.000127634 -0.000012147 38 1 0.000045764 -0.000150960 -0.000013910 39 1 -0.000001643 -0.000087154 0.000075248 40 1 -0.000018164 0.000110787 -0.000001603 41 1 0.000009825 0.000064854 -0.000058252 42 1 -0.000098355 0.000034803 -0.000093264 43 1 0.000112530 0.000101201 0.000224146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541026 RMS 0.000164299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860494 RMS 0.000145737 Search for a local minimum. Step number 5 out of a maximum of 200 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 2 3 1 4 5 DE= -2.08D-04 DEPred=-2.16D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.2613D-01 3.5801D-01 Trust test= 9.63D-01 RLast= 1.19D-01 DXMaxT set to 1.26D-01 ITU= 1 0 -1 -1 0 Eigenvalues --- 0.00292 0.00792 0.00952 0.01036 0.01086 Eigenvalues --- 0.01126 0.01430 0.01436 0.01495 0.01514 Eigenvalues --- 0.01690 0.01690 0.01754 0.01776 0.01907 Eigenvalues --- 0.01977 0.02050 0.02055 0.02115 0.02121 Eigenvalues --- 0.02125 0.02156 0.02158 0.02186 0.02189 Eigenvalues --- 0.02192 0.02199 0.02206 0.02237 0.02279 Eigenvalues --- 0.02286 0.02296 0.02407 0.02461 0.02483 Eigenvalues --- 0.02511 0.03570 0.04831 0.05550 0.06867 Eigenvalues --- 0.06995 0.08018 0.09394 0.12749 0.15720 Eigenvalues --- 0.15959 0.15977 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16078 Eigenvalues --- 0.16736 0.21012 0.22000 0.22412 0.22965 Eigenvalues --- 0.23119 0.23360 0.23423 0.23628 0.23846 Eigenvalues --- 0.23976 0.24055 0.24740 0.24871 0.24961 Eigenvalues --- 0.24974 0.24993 0.24999 0.25000 0.25096 Eigenvalues --- 0.25390 0.25692 0.26516 0.30424 0.34159 Eigenvalues --- 0.34418 0.34606 0.35047 0.35126 0.35151 Eigenvalues --- 0.35443 0.35522 0.35543 0.35569 0.35681 Eigenvalues --- 0.35705 0.36010 0.36027 0.36123 0.37680 Eigenvalues --- 0.39928 0.40974 0.41456 0.42019 0.42160 Eigenvalues --- 0.43497 0.43975 0.44753 0.45155 0.45159 Eigenvalues --- 0.46004 0.46419 0.46737 0.47868 0.48146 Eigenvalues --- 0.49280 0.49606 0.50251 0.50831 0.52108 Eigenvalues --- 0.52841 0.53873 0.53901 0.54239 0.55343 Eigenvalues --- 0.58149 0.61938 1.30722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.65920374D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94754 0.05246 Iteration 1 RMS(Cart)= 0.00800879 RMS(Int)= 0.00001636 Iteration 2 RMS(Cart)= 0.00003732 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39170 -0.00014 0.00002 -0.00053 -0.00051 3.39120 R2 3.22392 -0.00005 0.00001 -0.00012 -0.00011 3.22381 R3 2.56091 -0.00006 0.00000 -0.00012 -0.00012 2.56079 R4 2.59378 -0.00003 0.00003 -0.00007 -0.00004 2.59375 R5 1.82252 0.00026 -0.00007 0.00067 0.00059 1.82312 R6 2.69349 -0.00019 -0.00005 -0.00040 -0.00045 2.69304 R7 2.57934 0.00002 0.00005 -0.00016 -0.00011 2.57923 R8 2.49158 -0.00031 0.00003 -0.00052 -0.00049 2.49109 R9 2.57262 0.00019 0.00000 0.00030 0.00031 2.57292 R10 2.49579 -0.00030 0.00002 -0.00049 -0.00047 2.49532 R11 2.55989 0.00019 -0.00004 0.00054 0.00050 2.56039 R12 2.73275 -0.00051 -0.00010 -0.00077 -0.00087 2.73188 R13 2.53336 -0.00020 0.00000 -0.00034 -0.00033 2.53303 R14 2.54224 -0.00000 -0.00000 0.00000 -0.00000 2.54224 R15 2.18351 0.00005 -0.00001 0.00005 0.00004 2.18355 R16 2.03876 0.00012 -0.00003 0.00037 0.00034 2.03910 R17 2.03684 0.00012 -0.00003 0.00034 0.00032 2.03716 R18 2.94419 -0.00079 -0.00026 -0.00129 -0.00155 2.94265 R19 2.05320 -0.00001 -0.00001 -0.00007 -0.00009 2.05311 R20 2.06236 0.00013 -0.00000 0.00033 0.00033 2.06269 R21 2.97499 -0.00015 -0.00009 0.00035 0.00026 2.97525 R22 2.79509 -0.00026 -0.00001 -0.00068 -0.00069 2.79440 R23 2.64405 0.00003 -0.00007 0.00015 0.00009 2.64414 R24 2.63805 -0.00039 0.00009 -0.00063 -0.00054 2.63751 R25 2.62016 0.00009 -0.00003 0.00024 0.00021 2.62037 R26 2.04206 0.00014 -0.00003 0.00045 0.00042 2.04248 R27 2.64040 0.00012 -0.00001 0.00026 0.00025 2.64065 R28 2.59377 -0.00005 0.00001 -0.00018 -0.00017 2.59360 R29 2.05174 0.00013 -0.00005 0.00046 0.00041 2.05215 R30 2.56955 -0.00008 0.00001 -0.00022 -0.00021 2.56934 R31 2.61649 0.00004 -0.00006 0.00021 0.00015 2.61664 R32 2.04487 0.00024 -0.00005 0.00055 0.00050 2.04536 R33 2.64161 -0.00009 0.00002 -0.00022 -0.00021 2.64141 R34 2.03873 0.00010 -0.00003 0.00031 0.00028 2.03901 R35 2.78682 0.00005 -0.00004 0.00028 0.00024 2.78706 R36 2.65125 -0.00004 -0.00001 -0.00006 -0.00006 2.65118 R37 2.65196 -0.00002 0.00000 -0.00004 -0.00004 2.65192 R38 2.62067 0.00001 -0.00001 0.00005 0.00004 2.62071 R39 2.04607 0.00016 -0.00005 0.00052 0.00048 2.04654 R40 2.64993 0.00003 -0.00001 0.00007 0.00006 2.65000 R41 2.04582 0.00011 -0.00004 0.00040 0.00036 2.04618 R42 2.65035 0.00002 -0.00000 0.00006 0.00005 2.65040 R43 2.70211 0.00004 -0.00002 0.00016 0.00014 2.70225 R44 2.62042 0.00001 -0.00001 0.00006 0.00005 2.62047 R45 2.04606 0.00011 -0.00004 0.00039 0.00035 2.04641 R46 2.04430 0.00009 -0.00003 0.00030 0.00027 2.04457 A1 1.54872 -0.00010 -0.00001 -0.00032 -0.00033 1.54838 A2 1.90959 0.00002 -0.00015 0.00051 0.00036 1.90995 A3 1.79443 0.00020 0.00007 0.00034 0.00041 1.79485 A4 1.78874 -0.00011 0.00000 -0.00028 -0.00028 1.78846 A5 1.90983 0.00007 0.00007 0.00014 0.00021 1.91004 A6 2.10992 -0.00026 -0.00001 -0.00109 -0.00109 2.10883 A7 2.25822 0.00018 -0.00007 0.00086 0.00078 2.25900 A8 1.97138 -0.00011 -0.00004 -0.00037 -0.00041 1.97097 A9 2.00689 0.00005 -0.00007 0.00024 0.00017 2.00706 A10 2.15244 -0.00002 0.00004 -0.00014 -0.00010 2.15234 A11 2.12385 -0.00003 0.00002 -0.00012 -0.00010 2.12375 A12 1.92479 -0.00021 -0.00008 -0.00044 -0.00052 1.92427 A13 2.21915 -0.00003 0.00011 -0.00068 -0.00057 2.21858 A14 2.13916 0.00024 -0.00005 0.00120 0.00115 2.14031 A15 1.95151 -0.00040 -0.00070 0.00071 0.00000 1.95152 A16 1.88155 0.00003 0.00011 -0.00240 -0.00229 1.87927 A17 1.91018 0.00028 0.00020 0.00266 0.00286 1.91304 A18 1.92406 -0.00002 0.00008 -0.00218 -0.00210 1.92196 A19 1.87774 0.00018 0.00013 0.00195 0.00207 1.87981 A20 1.91897 -0.00007 0.00019 -0.00071 -0.00052 1.91845 A21 1.82335 -0.00001 -0.00019 0.00059 0.00040 1.82376 A22 1.94670 0.00009 -0.00015 0.00052 0.00038 1.94708 A23 1.94850 0.00018 -0.00008 0.00108 0.00100 1.94950 A24 1.91397 -0.00009 -0.00019 -0.00058 -0.00078 1.91320 A25 1.95368 -0.00011 0.00023 -0.00137 -0.00114 1.95254 A26 1.87839 -0.00006 0.00035 -0.00026 0.00009 1.87848 A27 2.09300 0.00062 -0.00031 0.00175 0.00143 2.09443 A28 2.12079 -0.00086 0.00029 -0.00209 -0.00180 2.11899 A29 2.06487 0.00025 -0.00003 0.00082 0.00080 2.06567 A30 2.08410 -0.00020 0.00003 -0.00062 -0.00059 2.08350 A31 2.13550 0.00005 -0.00006 -0.00005 -0.00010 2.13540 A32 2.06091 0.00015 0.00003 0.00083 0.00086 2.06177 A33 2.06556 0.00005 -0.00002 0.00021 0.00019 2.06576 A34 2.08733 -0.00002 0.00001 -0.00020 -0.00019 2.08714 A35 2.12897 -0.00003 0.00001 -0.00002 -0.00001 2.12896 A36 2.03633 0.00000 -0.00000 0.00008 0.00007 2.03640 A37 2.08481 0.00006 -0.00003 0.00041 0.00038 2.08519 A38 2.15983 -0.00006 0.00004 -0.00043 -0.00039 2.15944 A39 2.14631 0.00002 -0.00001 0.00019 0.00017 2.14648 A40 2.07002 -0.00038 0.00014 -0.00074 -0.00060 2.06942 A41 2.10956 0.00042 -0.00014 0.00130 0.00116 2.11071 A42 2.10174 -0.00004 -0.00001 -0.00035 -0.00036 2.10138 A43 2.23986 -0.00010 -0.00022 -0.00040 -0.00062 2.23924 A44 2.04087 0.00010 0.00014 0.00067 0.00081 2.04169 A45 2.00245 0.00000 0.00008 -0.00027 -0.00019 2.00226 A46 1.95588 0.00017 0.00003 0.00054 0.00057 1.95644 A47 2.19674 -0.00030 -0.00005 -0.00115 -0.00120 2.19554 A48 2.12952 0.00013 0.00002 0.00061 0.00062 2.13015 A49 1.94976 0.00003 -0.00001 0.00020 0.00019 1.94995 A50 2.10282 -0.00010 0.00005 -0.00068 -0.00063 2.10220 A51 2.23049 0.00007 -0.00004 0.00045 0.00041 2.23090 A52 1.99894 0.00001 0.00003 -0.00005 -0.00002 1.99892 A53 2.09672 -0.00005 0.00002 -0.00025 -0.00023 2.09649 A54 2.18741 0.00005 -0.00005 0.00030 0.00025 2.18766 A55 2.12286 0.00002 -0.00005 0.00023 0.00019 2.12305 A56 2.08669 0.00001 0.00001 -0.00001 0.00000 2.08669 A57 2.07363 -0.00003 0.00004 -0.00023 -0.00019 2.07344 A58 2.10948 0.00001 -0.00002 0.00008 0.00006 2.10955 A59 2.10464 -0.00001 -0.00000 -0.00003 -0.00003 2.10461 A60 2.06899 -0.00001 0.00002 -0.00006 -0.00004 2.06895 A61 2.09246 0.00004 -0.00002 0.00022 0.00020 2.09266 A62 2.10096 -0.00004 0.00002 -0.00023 -0.00022 2.10074 A63 2.08976 -0.00000 0.00000 0.00001 0.00001 2.08978 A64 2.08899 -0.00008 0.00004 -0.00037 -0.00033 2.08866 A65 2.09534 0.00004 -0.00002 0.00019 0.00017 2.09551 A66 2.09885 0.00004 -0.00002 0.00019 0.00017 2.09902 A67 2.09484 0.00003 -0.00002 0.00015 0.00013 2.09497 A68 2.08887 0.00000 0.00000 0.00002 0.00002 2.08889 A69 2.09948 -0.00003 0.00001 -0.00017 -0.00015 2.09932 A70 2.10695 0.00002 -0.00002 0.00015 0.00013 2.10707 A71 2.07763 0.00000 0.00001 -0.00002 -0.00001 2.07763 A72 2.09860 -0.00003 0.00001 -0.00013 -0.00012 2.09848 A73 3.13995 -0.00000 -0.00000 -0.00003 -0.00003 3.13991 A74 3.14125 -0.00000 -0.00000 -0.00019 -0.00019 3.14106 D1 -0.00529 -0.00003 0.00010 -0.00165 -0.00155 -0.00683 D2 3.08777 -0.00003 0.00009 -0.00176 -0.00167 3.08611 D3 -0.00309 0.00003 -0.00010 0.00148 0.00138 -0.00170 D4 3.12353 0.00000 -0.00002 0.00001 -0.00001 3.12353 D5 -2.85375 -0.00005 0.00021 -0.00499 -0.00479 -2.85853 D6 -0.78748 -0.00011 -0.00020 -0.00507 -0.00528 -0.79276 D7 1.31473 -0.00001 0.00009 -0.00429 -0.00421 1.31052 D8 0.00250 0.00006 0.00012 0.00264 0.00276 0.00526 D9 3.13989 -0.00003 -0.00002 -0.00170 -0.00172 3.13817 D10 -0.00960 -0.00005 0.00016 -0.00177 -0.00161 -0.01121 D11 3.11822 0.00011 -0.00059 0.00557 0.00498 3.12320 D12 -0.01111 0.00002 0.00042 0.00107 0.00149 -0.00962 D13 -3.05299 0.00000 0.00047 0.00185 0.00232 -3.05066 D14 0.00537 -0.00005 -0.00034 -0.00233 -0.00267 0.00271 D15 -3.13209 0.00005 -0.00020 0.00194 0.00174 -3.13036 D16 0.01367 0.00002 -0.00038 0.00050 0.00011 0.01379 D17 -3.11489 -0.00012 0.00032 -0.00643 -0.00612 -3.12101 D18 3.04450 0.00000 -0.00043 -0.00053 -0.00096 3.04354 D19 -0.08406 -0.00014 0.00027 -0.00746 -0.00719 -0.09125 D20 1.73924 -0.00016 -0.00015 -0.00462 -0.00478 1.73446 D21 -0.37833 0.00009 0.00010 -0.00076 -0.00066 -0.37899 D22 -2.46514 0.00000 -0.00030 -0.00001 -0.00031 -2.46545 D23 -1.28058 -0.00016 -0.00010 -0.00358 -0.00369 -1.28427 D24 2.88504 0.00009 0.00015 0.00028 0.00044 2.88547 D25 0.79823 0.00000 -0.00025 0.00103 0.00078 0.79901 D26 0.01260 0.00002 -0.00008 0.00136 0.00128 0.01388 D27 -3.08261 0.00003 -0.00007 0.00152 0.00146 -3.08115 D28 -0.01539 -0.00000 0.00000 -0.00022 -0.00022 -0.01561 D29 -3.14139 0.00000 0.00003 -0.00009 -0.00005 -3.14144 D30 1.17289 0.00014 0.00181 0.00611 0.00792 1.18081 D31 -0.91555 0.00008 0.00218 0.00546 0.00764 -0.90791 D32 -2.99903 0.00029 0.00172 0.00704 0.00876 -2.99027 D33 -3.01749 -0.00010 0.00155 0.00208 0.00363 -3.01386 D34 1.17726 -0.00016 0.00192 0.00142 0.00335 1.18061 D35 -0.90622 0.00005 0.00146 0.00301 0.00447 -0.90175 D36 -0.92500 -0.00009 0.00190 0.00114 0.00304 -0.92196 D37 -3.01344 -0.00014 0.00227 0.00049 0.00276 -3.01068 D38 1.18626 0.00006 0.00181 0.00207 0.00388 1.19014 D39 -0.08659 0.00005 0.00048 -0.00076 -0.00029 -0.08688 D40 -3.12440 -0.00003 0.00100 -0.00625 -0.00525 -3.12966 D41 1.92460 0.00004 0.00005 -0.00009 -0.00004 1.92456 D42 -1.11321 -0.00004 0.00057 -0.00558 -0.00501 -1.11822 D43 -2.22945 -0.00019 0.00044 -0.00227 -0.00184 -2.23129 D44 1.01593 -0.00027 0.00095 -0.00776 -0.00681 1.00912 D45 0.13852 -0.00001 -0.00047 0.00494 0.00447 0.14299 D46 -3.00343 0.00000 -0.00051 0.00577 0.00526 -2.99817 D47 -1.89861 -0.00004 -0.00033 0.00437 0.00405 -1.89456 D48 1.24263 -0.00003 -0.00037 0.00521 0.00484 1.24747 D49 2.28027 0.00018 -0.00046 0.00610 0.00564 2.28591 D50 -0.86167 0.00019 -0.00051 0.00693 0.00643 -0.85525 D51 -3.06648 -0.00006 0.00035 -0.00561 -0.00526 -3.07174 D52 -0.00496 -0.00002 0.00032 -0.00312 -0.00280 -0.00777 D53 -0.02538 -0.00005 -0.00013 -0.00047 -0.00060 -0.02597 D54 3.03614 -0.00000 -0.00016 0.00202 0.00186 3.03800 D55 0.03520 -0.00004 -0.00018 0.00086 0.00068 0.03588 D56 3.11167 0.00012 -0.00033 0.00457 0.00424 3.11591 D57 -3.00422 -0.00014 0.00035 -0.00460 -0.00425 -3.00847 D58 0.07224 0.00002 0.00020 -0.00089 -0.00069 0.07155 D59 -3.13962 0.00004 -0.00000 0.00152 0.00151 -3.13811 D60 -0.05345 0.00004 -0.00002 0.00126 0.00123 -0.05222 D61 0.07863 0.00000 0.00003 -0.00083 -0.00080 0.07783 D62 -3.11838 0.00000 0.00001 -0.00109 -0.00108 -3.11946 D63 -3.11442 -0.00000 0.00008 -0.00091 -0.00082 -3.11525 D64 0.09592 -0.00003 0.00007 -0.00179 -0.00171 0.09421 D65 0.08327 -0.00000 0.00011 -0.00066 -0.00056 0.08271 D66 -2.98957 -0.00003 0.00009 -0.00154 -0.00145 -2.99102 D67 -0.03542 -0.00003 -0.00003 -0.00075 -0.00079 -0.03621 D68 3.03416 0.00000 -0.00002 0.00020 0.00018 3.03434 D69 3.03306 0.00016 -0.00026 0.00528 0.00502 3.03808 D70 -0.04192 0.00003 -0.00012 0.00156 0.00144 -0.04048 D71 0.06006 0.00001 -0.00013 0.00085 0.00072 0.06078 D72 -3.13458 0.00001 -0.00014 0.00072 0.00058 -3.13400 D73 -3.08119 -0.00001 -0.00009 0.00003 -0.00005 -3.08124 D74 0.00736 -0.00000 -0.00009 -0.00010 -0.00019 0.00717 D75 0.01109 -0.00002 0.00008 -0.00108 -0.00100 0.01009 D76 3.13615 -0.00002 0.00004 -0.00122 -0.00118 3.13497 D77 -3.11417 0.00001 -0.00001 0.00054 0.00053 -3.11364 D78 0.01089 0.00001 -0.00004 0.00039 0.00035 0.01124 D79 -2.99680 0.00003 -0.00014 0.00336 0.00322 -2.99358 D80 0.14340 0.00003 -0.00013 0.00346 0.00333 0.14673 D81 0.16218 0.00003 -0.00011 0.00351 0.00341 0.16559 D82 -2.98081 0.00004 -0.00009 0.00361 0.00352 -2.97729 D83 -3.13751 0.00000 0.00001 0.00014 0.00015 -3.13735 D84 0.01672 0.00001 -0.00001 0.00051 0.00050 0.01721 D85 0.00547 0.00000 -0.00000 0.00004 0.00004 0.00551 D86 -3.12349 0.00001 -0.00003 0.00041 0.00039 -3.12310 D87 3.13672 -0.00000 -0.00000 -0.00021 -0.00021 3.13651 D88 -0.00338 -0.00001 -0.00000 -0.00028 -0.00028 -0.00366 D89 -0.00623 -0.00000 0.00001 -0.00011 -0.00010 -0.00634 D90 3.13686 -0.00000 0.00001 -0.00019 -0.00018 3.13668 D91 -0.00113 0.00000 -0.00000 0.00006 0.00005 -0.00108 D92 -3.13856 0.00000 -0.00000 0.00007 0.00006 -3.13849 D93 3.12809 -0.00001 0.00002 -0.00030 -0.00029 3.12780 D94 -0.00934 -0.00001 0.00002 -0.00029 -0.00028 -0.00962 D95 -0.00254 -0.00000 0.00001 -0.00009 -0.00009 -0.00263 D96 3.14108 -0.00000 -0.00000 -0.00007 -0.00007 3.14101 D97 3.13491 -0.00000 0.00001 -0.00010 -0.00010 3.13481 D98 -0.00465 -0.00000 -0.00000 -0.00008 -0.00008 -0.00473 D99 0.00179 0.00000 0.00000 0.00003 0.00003 0.00181 D100 -3.14000 0.00000 -0.00001 0.00009 0.00008 -3.13992 D101 3.14135 0.00000 0.00001 -0.00000 0.00001 3.14135 D102 -0.00044 0.00000 -0.00000 0.00006 0.00006 -0.00038 D103 0.00265 0.00000 -0.00001 0.00008 0.00007 0.00272 D104 -3.14046 0.00000 -0.00001 0.00015 0.00014 -3.14031 D105 -3.13875 0.00000 0.00000 0.00001 0.00001 -3.13873 D106 0.00133 0.00000 -0.00000 0.00009 0.00009 0.00142 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.034600 0.001800 NO RMS Displacement 0.008007 0.001200 NO Predicted change in Energy=-1.331080D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.160663 5.311922 7.766539 2 9 0 -0.125917 7.442514 1.252959 3 9 0 2.963342 10.168449 4.842070 4 8 0 2.662267 5.906334 5.053829 5 1 0 1.716369 5.733896 4.974525 6 7 0 4.983233 6.132601 1.571923 7 7 0 4.858608 8.168866 2.555644 8 7 0 4.713055 7.179774 3.479919 9 7 0 1.859988 7.699371 8.784606 10 7 0 -0.077452 9.176939 16.001404 11 6 0 5.018815 7.490059 1.434403 12 6 0 4.781239 5.974405 2.864944 13 6 0 4.397967 7.492090 4.855812 14 6 0 2.881115 7.310699 5.157588 15 6 0 2.032308 8.108333 4.098270 16 6 0 1.277777 7.418089 3.143256 17 6 0 0.601889 8.131539 2.165026 18 6 0 0.599214 9.528620 2.136734 19 6 0 1.381892 10.165283 3.067196 20 6 0 2.101267 9.499508 4.009459 21 6 0 2.520893 7.822631 6.497295 22 6 0 2.174411 7.100987 7.627107 23 6 0 1.735146 5.481619 9.409848 24 6 0 1.625454 6.825073 9.779800 25 6 0 1.265403 7.313138 11.124173 26 6 0 1.185426 6.446735 12.224720 27 6 0 0.840463 6.922192 13.480986 28 6 0 0.567834 8.285827 13.661726 29 6 0 0.649381 9.160976 12.568766 30 6 0 0.996019 8.676896 11.316399 31 6 0 0.211115 8.779723 14.955416 32 1 0 5.173667 7.986172 0.488765 33 1 0 4.672974 5.043271 3.397291 34 1 0 1.255576 6.338621 3.093658 35 1 0 -0.054004 10.047699 1.441643 36 1 0 2.522861 8.896906 6.629320 37 1 0 1.570166 4.610435 10.024713 38 1 0 1.404076 5.391982 12.112717 39 1 0 0.783971 6.246691 14.325345 40 1 0 0.440415 10.214319 12.708415 41 1 0 1.061050 9.349290 10.471265 42 1 0 4.694494 8.521543 5.036615 43 1 0 4.950569 6.823984 5.518912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.224583 0.000000 3 F 5.725615 5.464061 0.000000 4 O 2.822008 4.957865 4.277980 0.000000 5 H 2.858461 4.490372 4.608442 0.964752 0.000000 6 N 6.856652 5.284035 5.573320 4.190674 4.733821 7 N 6.526443 5.202890 3.580239 4.022921 4.653356 8 N 5.327165 5.333295 3.721442 2.881766 3.647538 9 N 2.612810 7.793298 4.780933 4.216317 4.289572 10 N 9.368059 14.850158 11.608628 11.749567 11.690355 11 C 7.280745 5.148150 4.796972 4.600189 5.150021 12 C 5.597494 5.369732 4.980339 3.047277 3.728485 13 C 4.269777 5.783470 3.036648 2.359340 3.208785 14 C 3.364637 4.930085 2.876291 1.425096 1.968870 15 C 4.614389 3.632773 2.379945 2.481681 2.550606 16 C 5.156566 2.354607 3.645762 2.802231 2.526344 17 C 6.461963 1.355110 4.109991 4.188302 3.857984 18 C 7.205094 2.378805 3.649291 5.087886 4.868370 19 C 6.800398 3.602556 2.377219 4.870802 4.836007 20 C 5.626283 4.097544 1.372551 3.783692 3.906319 21 C 2.836266 5.886693 2.904891 2.403284 2.707194 22 C 1.794543 6.785124 4.217601 2.878708 3.019094 23 C 1.705968 8.593224 6.658786 4.473795 4.442532 24 C 2.574742 8.726715 6.111405 4.924821 4.928448 25 C 4.009996 9.969623 7.106378 6.385875 6.365183 26 C 4.702581 11.094626 8.456693 7.341306 7.304476 27 C 6.082007 12.277185 9.469724 8.681470 8.633605 28 C 6.792234 12.456723 9.331080 9.173032 9.126826 29 C 6.337237 11.471778 8.128422 8.433189 8.399752 30 C 5.028016 10.200748 6.929070 7.047849 7.028479 31 C 8.216224 13.771676 10.572752 10.597450 10.543294 32 H 8.318401 5.381928 5.347816 5.610050 6.094891 33 H 5.047197 5.777879 5.592645 2.744438 3.421423 34 H 4.869200 2.552503 4.543236 2.451106 2.028715 35 H 8.205891 2.612998 4.547732 6.130001 5.850159 36 H 3.778434 6.167377 2.237210 3.383065 3.659701 37 H 2.437236 9.372355 7.726075 5.251831 5.175707 38 H 4.412267 11.157056 8.837887 7.188568 7.153197 39 H 6.766610 13.158464 10.491060 9.465984 9.411172 40 H 7.170418 11.799623 8.261153 9.060245 9.028583 41 H 4.982473 9.487985 5.998131 6.615623 6.611708 42 H 4.916752 6.222275 2.397297 3.312033 4.079713 43 H 3.888668 6.659703 3.948751 2.508926 3.456110 6 7 8 9 10 6 N 0.000000 7 N 2.264865 0.000000 8 N 2.193175 1.361533 0.000000 9 N 8.014500 6.929077 6.045633 0.000000 10 N 15.591294 14.358599 13.554527 7.617024 0.000000 11 C 1.364870 1.320464 2.091387 8.002967 15.524658 12 C 1.318230 2.217500 1.354901 6.822874 14.367661 13 C 3.602037 2.441513 1.445649 4.681851 12.128162 14 C 4.320163 3.378911 2.487513 3.788010 11.394047 15 C 4.358200 3.220455 2.903616 4.707302 12.135799 16 C 4.225159 3.705578 3.459953 5.678284 13.048455 17 C 4.852185 4.274767 4.420010 6.751919 13.892434 18 C 5.574189 4.490752 4.923912 7.009273 13.885627 19 C 5.609637 4.041648 4.492243 6.244843 13.053744 20 C 5.058001 3.389265 3.533132 5.108888 12.192523 21 C 5.760087 4.595802 3.784626 2.384068 9.945533 22 C 6.744813 5.836524 4.863136 1.340421 8.916800 23 C 8.509225 7.997338 6.849506 2.307583 7.771069 24 C 8.895136 8.027919 7.024784 1.345293 6.865823 25 C 10.318014 9.330760 8.386818 2.444644 5.391140 26 C 11.313889 10.485658 9.457963 3.722703 4.828273 27 C 12.633755 11.707382 10.727752 4.868206 3.504134 28 C 13.049730 11.906699 11.048774 5.079360 2.585453 29 C 12.201798 10.907084 10.151145 4.233406 3.508781 30 C 10.831718 9.587935 8.801599 2.848153 4.832356 31 C 14.453313 13.256194 12.430380 6.478028 1.155483 32 H 2.155278 2.098721 3.132003 8.937768 16.420540 33 H 2.148225 3.242248 2.138476 6.632564 14.089621 34 H 4.031569 4.076898 3.579232 5.882503 13.283182 35 H 6.381122 5.376315 5.924898 7.943369 14.585795 36 H 6.266744 4.751904 4.202883 2.553184 9.730159 37 H 9.242060 8.902992 7.701531 3.341165 7.699899 38 H 11.156488 10.534824 9.416515 4.075319 5.625185 39 H 13.427456 12.602511 11.572882 5.828197 3.483903 40 H 12.701144 11.259799 10.612684 4.872005 3.491149 41 H 10.243481 8.858437 8.180640 2.491056 5.648745 42 H 4.218353 2.511280 2.055235 4.770517 11.976127 43 H 4.007218 3.255475 2.083384 4.580693 11.861705 11 12 13 14 15 11 C 0.000000 12 C 2.097640 0.000000 13 C 3.477282 2.532552 0.000000 14 C 4.296980 3.263797 1.557181 0.000000 15 C 4.049404 3.692068 2.559290 1.574436 0.000000 16 C 4.113480 3.799464 3.560043 2.576773 1.399216 17 C 4.522669 4.755006 4.696747 3.850205 2.405009 18 C 4.917506 5.536431 5.096210 4.387688 2.814000 19 C 4.801046 5.399993 4.409287 3.842663 2.391066 20 C 4.379599 4.573677 3.165576 2.591766 1.395712 21 C 5.655359 4.660373 2.515379 1.478732 2.464886 22 C 6.825803 5.544631 3.574526 2.577195 3.672551 23 C 8.855734 7.235834 5.645517 4.768699 5.933026 24 C 9.033424 7.648388 5.690114 4.814287 5.838842 25 C 10.392836 9.075691 7.009803 6.181478 7.112229 26 C 11.498449 10.037847 8.106417 7.318890 8.337704 27 C 12.763278 11.363466 9.347420 8.578703 9.532198 28 C 13.036560 11.818035 9.635562 8.866933 9.676563 29 C 12.077166 11.017742 8.736517 7.957997 8.646956 30 C 10.735236 9.646680 7.397040 6.584150 7.314270 31 C 14.408158 13.226313 11.008621 10.260817 11.029286 32 H 1.079045 3.138061 4.462838 5.244995 4.786605 33 H 3.155837 1.078020 2.863499 3.383878 4.105983 34 H 4.270937 3.551798 3.782896 2.801271 2.178174 35 H 5.681114 6.480515 6.165040 5.469400 3.895061 36 H 5.932636 5.273691 2.938514 2.193262 2.696054 37 H 9.694268 7.964527 6.558806 5.718296 6.897216 38 H 11.467112 9.862340 8.126286 7.364573 8.485553 39 H 13.625573 12.140555 10.211956 9.464560 10.469820 40 H 12.469430 11.563457 9.205223 8.450030 9.005770 41 H 10.039199 9.115140 6.790989 5.975254 6.564936 42 H 3.760993 3.348371 1.086458 2.183832 2.852800 43 H 4.139024 2.791774 1.091530 2.156406 3.490562 16 17 18 19 20 16 C 0.000000 17 C 1.386640 0.000000 18 C 2.434724 1.397371 0.000000 19 C 2.750218 2.357632 1.372473 0.000000 20 C 2.400157 2.742519 2.400856 1.359638 0.000000 21 C 3.599802 4.748322 5.061398 4.307078 3.029411 22 C 4.583603 5.776607 6.206355 5.550745 4.341155 23 C 6.574898 7.797038 8.400402 7.892448 6.741045 24 C 6.672051 7.793544 8.171829 7.501691 6.377761 25 C 7.981617 9.020884 9.280422 8.547700 7.489862 26 C 9.133731 10.216483 10.564522 9.885668 8.811850 27 C 10.358852 11.382899 11.642325 10.920522 9.896565 28 C 10.578052 11.497786 11.591849 10.790695 9.848385 29 C 9.605872 10.454655 10.438629 9.582538 8.688170 30 C 8.274312 9.176076 9.227629 8.391277 7.435699 31 C 11.938130 12.812765 12.846404 12.025817 11.131251 32 H 4.748368 4.871564 5.101036 5.076848 4.911733 33 H 4.151103 5.256387 6.188932 6.097146 5.181359 34 H 1.080835 2.122314 3.394497 3.828838 3.397808 35 H 3.403524 2.150615 1.085950 2.172107 3.396967 36 H 3.986199 4.919944 4.927760 3.949597 2.721129 37 H 7.437933 8.666626 9.346203 8.904988 7.769709 38 H 9.196319 10.349166 10.829581 10.227724 9.111566 39 H 11.254116 12.306875 12.624082 11.935610 10.896494 40 H 10.000617 10.748353 10.595086 9.687202 8.884887 41 H 7.581308 8.407578 8.349244 7.455805 6.546721 42 H 4.059110 5.014732 5.118088 4.189728 2.955722 43 H 4.414307 5.645287 6.139094 5.469062 4.189916 21 22 23 24 25 21 C 0.000000 22 C 1.384664 0.000000 23 C 3.818468 2.448158 0.000000 24 C 3.545669 2.238654 1.397772 0.000000 25 C 4.821186 3.619500 2.552260 1.474850 0.000000 26 C 6.039864 4.748072 3.026077 2.512847 1.402945 27 C 7.239239 6.006604 4.410201 3.784762 2.426516 28 C 7.440300 6.356222 5.225386 4.280387 2.805691 29 C 6.492802 5.566800 4.969438 3.766628 2.425044 30 C 5.126282 4.181264 3.793552 2.487282 1.403337 31 C 8.819916 7.770252 6.629743 5.710343 4.235661 32 H 6.570113 7.793267 9.883417 10.013056 11.350745 33 H 4.686823 5.326195 6.706252 7.293738 8.744629 34 H 3.922762 4.688029 6.392081 6.714011 8.089435 35 H 6.094312 7.204783 9.356412 9.095645 10.147416 36 H 1.082360 2.083823 4.473926 3.875997 4.928816 37 H 4.864644 3.509484 1.078998 2.228825 2.933649 38 H 6.219992 4.861565 2.724545 2.746864 2.165015 39 H 8.171833 6.894167 5.064798 4.658820 3.408312 40 H 6.973276 6.206390 5.912303 4.633367 3.406946 41 H 4.500475 3.792582 4.066927 2.677377 2.148014 42 H 2.710462 3.883226 6.092951 5.898713 7.090647 43 H 2.803186 3.496895 5.223052 5.404772 6.725970 26 27 28 29 30 26 C 0.000000 27 C 1.386818 0.000000 28 C 2.414263 1.402317 0.000000 29 C 2.787977 2.425039 1.402533 0.000000 30 C 2.415479 2.790810 2.415955 1.386692 0.000000 31 C 3.721400 2.453660 1.429971 2.456325 3.724124 32 H 12.490339 13.737049 13.958166 12.952828 11.626155 33 H 9.594592 10.949858 11.520632 10.828699 9.457033 34 H 9.131972 10.411987 10.767946 9.905092 8.552682 35 H 11.435816 12.470551 12.362092 11.184538 10.024592 36 H 6.253045 7.326342 7.324635 6.233512 4.934405 37 H 2.891375 4.221671 5.266976 5.294098 4.305136 38 H 1.082984 2.128699 3.387191 3.870770 3.404598 39 H 2.147978 1.082790 2.155268 3.405399 3.873580 40 H 3.870878 3.405144 2.155022 1.082913 2.147109 41 H 3.393361 3.872710 3.399008 2.145796 1.081940 42 H 8.263610 9.419071 9.564383 8.573512 7.289618 43 H 7.699771 8.960873 9.362199 8.582668 7.258278 31 32 33 34 35 31 C 0.000000 32 H 15.314720 0.000000 33 H 12.940615 4.167839 0.000000 34 H 12.155295 4.985111 3.667251 0.000000 35 H 13.575718 5.699685 7.156338 4.266311 0.000000 36 H 8.641862 6.750010 5.469872 4.544420 5.905638 37 H 6.598622 10.738488 7.330585 7.150183 10.289356 38 H 4.580489 12.492234 9.314824 9.069819 11.733436 39 H 2.672341 14.620060 11.661686 11.241960 13.458813 40 H 2.675754 13.292410 11.460860 10.398514 11.278846 41 H 4.599392 10.882188 9.034872 7.970638 9.124977 42 H 10.888066 4.604255 3.845285 4.512914 6.148268 43 H 10.739412 5.167478 2.783751 4.446393 7.215415 36 37 38 39 40 36 H 0.000000 37 H 5.550689 0.000000 38 H 6.603318 2.235657 0.000000 39 H 8.323231 4.668069 2.451689 0.000000 40 H 6.559539 6.315228 4.953628 4.298205 0.000000 41 H 4.135467 4.786999 4.297944 4.955485 2.477559 42 H 2.719117 7.066775 8.407867 10.331876 8.934159 43 H 3.379908 6.052203 7.622763 9.759460 9.139191 41 42 43 41 H 0.000000 42 H 6.589576 0.000000 43 H 6.784640 1.783225 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): 0.3298073 0.0573979 0.0544415 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 2799.4399119094 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.3918322892 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.30D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.06D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25339.chk" B after Tr= -0.004642 0.002572 -0.000898 Rot= 1.000000 -0.000035 0.000039 0.000201 Ang= -0.02 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. SCF Done: E(RB3LYP) = -1755.14627254 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0033 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 0.000045877 -0.000008913 -0.000001170 2 9 -0.000008077 0.000004040 0.000012189 3 9 0.000084172 0.000032510 -0.000083410 4 8 0.000081756 0.000069222 -0.000269613 5 1 -0.000005458 0.000037007 0.000052984 6 7 -0.000211571 -0.000019534 0.000045980 7 7 -0.000212695 -0.000023784 -0.000166258 8 7 0.000019164 -0.000210153 0.000379734 9 7 0.000097371 0.000013859 -0.000100379 10 7 0.000005145 -0.000000823 -0.000005909 11 6 0.000344906 0.000090547 0.000023697 12 6 -0.000022564 0.000072705 -0.000052491 13 6 -0.000165148 0.000039244 -0.000128301 14 6 0.000090951 -0.000101223 -0.000003785 15 6 -0.000074857 -0.000035933 -0.000142146 16 6 0.000069778 -0.000020341 0.000033977 17 6 0.000008008 0.000076569 -0.000014478 18 6 -0.000029387 -0.000064821 -0.000027413 19 6 0.000009816 0.000004190 -0.000015740 20 6 -0.000026678 -0.000000337 0.000089795 21 6 0.000001859 0.000108131 0.000016122 22 6 -0.000048728 0.000029928 0.000100577 23 6 -0.000076026 0.000042852 0.000090954 24 6 0.000017983 -0.000106692 0.000057159 25 6 -0.000005746 -0.000000147 -0.000000349 26 6 0.000017680 -0.000006289 -0.000002717 27 6 -0.000002978 0.000005536 -0.000004676 28 6 -0.000001994 0.000006313 0.000025297 29 6 0.000003818 -0.000000803 -0.000008505 30 6 -0.000025896 0.000001292 -0.000011720 31 6 -0.000003931 -0.000011887 -0.000019293 32 1 -0.000043904 -0.000005942 -0.000007549 33 1 0.000011733 -0.000036197 -0.000010594 34 1 0.000066202 0.000001322 0.000049036 35 1 0.000018630 0.000001825 0.000010795 36 1 -0.000050819 -0.000075580 0.000063486 37 1 -0.000005291 -0.000009250 -0.000007516 38 1 0.000010620 0.000005901 -0.000007197 39 1 0.000004585 -0.000000715 -0.000014503 40 1 0.000002676 -0.000010272 -0.000012148 41 1 0.000000720 0.000005023 0.000015000 42 1 0.000018549 0.000077117 0.000048062 43 1 -0.000010251 0.000024504 0.000003016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379734 RMS 0.000077869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291432 RMS 0.000057019 Search for a local minimum. Step number 6 out of a maximum of 200 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 2 3 1 4 5 6 DE= -1.11D-05 DEPred=-1.33D-05 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 2.1213D-01 9.5685D-02 Trust test= 8.36D-01 RLast= 3.19D-02 DXMaxT set to 1.26D-01 ITU= 1 1 0 -1 -1 0 Eigenvalues --- 0.00313 0.00627 0.00924 0.01016 0.01084 Eigenvalues --- 0.01127 0.01415 0.01441 0.01471 0.01519 Eigenvalues --- 0.01690 0.01691 0.01754 0.01774 0.01908 Eigenvalues --- 0.01978 0.02049 0.02055 0.02115 0.02121 Eigenvalues --- 0.02123 0.02156 0.02158 0.02167 0.02189 Eigenvalues --- 0.02192 0.02202 0.02219 0.02272 0.02278 Eigenvalues --- 0.02286 0.02304 0.02370 0.02454 0.02462 Eigenvalues --- 0.02644 0.03967 0.05057 0.05550 0.06901 Eigenvalues --- 0.07405 0.07925 0.09399 0.12752 0.15598 Eigenvalues --- 0.15913 0.15974 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16015 0.16086 Eigenvalues --- 0.16734 0.20989 0.22000 0.22392 0.22961 Eigenvalues --- 0.23106 0.23349 0.23398 0.23674 0.23832 Eigenvalues --- 0.23978 0.24093 0.24596 0.24894 0.24963 Eigenvalues --- 0.24973 0.24995 0.25000 0.25027 0.25212 Eigenvalues --- 0.25384 0.25648 0.26557 0.29890 0.34168 Eigenvalues --- 0.34421 0.34613 0.35107 0.35154 0.35290 Eigenvalues --- 0.35455 0.35520 0.35543 0.35576 0.35685 Eigenvalues --- 0.35751 0.35996 0.36023 0.36113 0.38725 Eigenvalues --- 0.39253 0.40986 0.41451 0.41894 0.42158 Eigenvalues --- 0.43372 0.43959 0.45120 0.45155 0.45194 Eigenvalues --- 0.45919 0.46419 0.46682 0.47874 0.48235 Eigenvalues --- 0.49426 0.49953 0.50294 0.51534 0.52375 Eigenvalues --- 0.52794 0.53872 0.53948 0.54206 0.55383 Eigenvalues --- 0.58183 0.61736 1.30724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.05853272D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05397 0.14486 -0.19883 Iteration 1 RMS(Cart)= 0.00807404 RMS(Int)= 0.00001282 Iteration 2 RMS(Cart)= 0.00002414 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39120 0.00003 -0.00009 0.00010 0.00001 3.39121 R2 3.22381 0.00003 -0.00003 0.00011 0.00007 3.22388 R3 2.56079 -0.00001 -0.00001 -0.00004 -0.00005 2.56074 R4 2.59375 0.00002 -0.00013 0.00010 -0.00003 2.59372 R5 1.82312 -0.00001 0.00031 -0.00022 0.00009 1.82321 R6 2.69304 -0.00010 0.00016 -0.00041 -0.00025 2.69279 R7 2.57923 0.00002 -0.00018 0.00020 0.00002 2.57925 R8 2.49109 -0.00003 -0.00015 0.00002 -0.00013 2.49097 R9 2.57292 0.00011 0.00000 0.00017 0.00017 2.57309 R10 2.49532 -0.00005 -0.00009 -0.00004 -0.00013 2.49519 R11 2.56039 -0.00001 0.00017 -0.00003 0.00014 2.56054 R12 2.73188 -0.00020 0.00032 -0.00083 -0.00051 2.73137 R13 2.53303 -0.00007 -0.00002 -0.00014 -0.00017 2.53286 R14 2.54224 0.00009 0.00001 0.00010 0.00011 2.54235 R15 2.18355 -0.00001 0.00002 -0.00002 0.00000 2.18355 R16 2.03910 -0.00000 0.00013 -0.00008 0.00005 2.03915 R17 2.03716 0.00003 0.00011 -0.00003 0.00008 2.03724 R18 2.94265 -0.00029 0.00091 -0.00179 -0.00088 2.94176 R19 2.05311 0.00009 0.00005 0.00003 0.00008 2.05319 R20 2.06269 -0.00002 0.00002 0.00000 0.00002 2.06271 R21 2.97525 -0.00000 0.00034 -0.00025 0.00010 2.97535 R22 2.79440 0.00016 0.00000 -0.00007 -0.00007 2.79433 R23 2.64414 -0.00013 0.00025 -0.00047 -0.00021 2.64392 R24 2.63751 0.00003 -0.00038 0.00030 -0.00008 2.63743 R25 2.62037 0.00002 0.00012 -0.00006 0.00005 2.62042 R26 2.04248 -0.00001 0.00012 -0.00008 0.00004 2.04252 R27 2.64065 -0.00005 0.00006 -0.00004 0.00001 2.64066 R28 2.59360 0.00002 -0.00004 -0.00001 -0.00005 2.59355 R29 2.05215 -0.00002 0.00020 -0.00017 0.00003 2.05218 R30 2.56934 0.00002 -0.00005 -0.00001 -0.00006 2.56929 R31 2.61664 0.00009 0.00025 -0.00010 0.00015 2.61678 R32 2.04536 -0.00007 0.00023 -0.00023 0.00000 2.04536 R33 2.64141 -0.00007 -0.00008 -0.00008 -0.00015 2.64125 R34 2.03901 0.00000 0.00012 -0.00007 0.00005 2.03906 R35 2.78706 -0.00005 0.00018 -0.00022 -0.00004 2.78702 R36 2.65118 -0.00003 0.00002 -0.00007 -0.00005 2.65113 R37 2.65192 -0.00001 -0.00001 -0.00000 -0.00002 2.65191 R38 2.62071 -0.00002 0.00004 -0.00006 -0.00002 2.62069 R39 2.04654 -0.00000 0.00020 -0.00013 0.00007 2.04661 R40 2.65000 -0.00000 0.00002 -0.00001 0.00001 2.65000 R41 2.04618 -0.00001 0.00017 -0.00014 0.00003 2.04621 R42 2.65040 0.00001 0.00002 -0.00001 0.00001 2.65042 R43 2.70225 -0.00003 0.00008 -0.00009 -0.00001 2.70224 R44 2.62047 -0.00002 0.00005 -0.00007 -0.00002 2.62045 R45 2.04641 -0.00001 0.00017 -0.00013 0.00003 2.04644 R46 2.04457 -0.00001 0.00013 -0.00010 0.00003 2.04460 A1 1.54838 0.00003 0.00003 -0.00004 -0.00001 1.54837 A2 1.90995 -0.00007 0.00059 -0.00088 -0.00030 1.90965 A3 1.79485 0.00005 -0.00025 0.00046 0.00021 1.79505 A4 1.78846 0.00005 -0.00002 0.00014 0.00012 1.78858 A5 1.91004 -0.00006 -0.00027 0.00017 -0.00010 1.90994 A6 2.10883 0.00003 -0.00004 -0.00024 -0.00029 2.10855 A7 2.25900 0.00003 0.00033 -0.00033 -0.00000 2.25900 A8 1.97097 0.00001 0.00012 -0.00019 -0.00007 1.97090 A9 2.00706 -0.00005 0.00026 -0.00040 -0.00014 2.00692 A10 2.15234 0.00002 -0.00017 0.00022 0.00006 2.15240 A11 2.12375 0.00003 -0.00009 0.00020 0.00011 2.12386 A12 1.92427 0.00002 0.00027 -0.00035 -0.00009 1.92418 A13 2.21858 -0.00004 -0.00045 0.00032 -0.00014 2.21844 A14 2.14031 0.00002 0.00023 0.00002 0.00024 2.14055 A15 1.95152 -0.00027 0.00265 -0.00385 -0.00121 1.95031 A16 1.87927 0.00015 -0.00055 0.00102 0.00048 1.87974 A17 1.91304 0.00004 -0.00060 0.00094 0.00034 1.91338 A18 1.92196 0.00008 -0.00042 0.00052 0.00010 1.92205 A19 1.87981 0.00005 -0.00037 0.00056 0.00018 1.88000 A20 1.91845 -0.00004 -0.00073 0.00086 0.00012 1.91858 A21 1.82376 -0.00002 0.00074 -0.00141 -0.00067 1.82308 A22 1.94708 -0.00009 0.00057 -0.00110 -0.00053 1.94655 A23 1.94950 0.00004 0.00035 0.00036 0.00072 1.95021 A24 1.91320 -0.00005 0.00069 -0.00136 -0.00068 1.91252 A25 1.95254 -0.00003 -0.00094 0.00111 0.00016 1.95271 A26 1.87848 0.00015 -0.00132 0.00224 0.00092 1.87940 A27 2.09443 -0.00019 0.00127 -0.00148 -0.00022 2.09421 A28 2.11899 0.00014 -0.00121 0.00099 -0.00022 2.11876 A29 2.06567 0.00005 0.00014 0.00027 0.00040 2.06607 A30 2.08350 0.00001 -0.00014 -0.00004 -0.00018 2.08332 A31 2.13540 -0.00008 0.00021 -0.00057 -0.00036 2.13504 A32 2.06177 0.00008 -0.00005 0.00063 0.00057 2.06234 A33 2.06576 0.00000 0.00008 -0.00000 0.00008 2.06584 A34 2.08714 0.00000 -0.00005 -0.00001 -0.00006 2.08708 A35 2.12896 -0.00000 -0.00003 0.00001 -0.00003 2.12893 A36 2.03640 -0.00000 0.00002 -0.00003 -0.00001 2.03639 A37 2.08519 0.00001 0.00015 -0.00007 0.00008 2.08527 A38 2.15944 -0.00001 -0.00017 0.00014 -0.00003 2.15940 A39 2.14648 0.00001 0.00005 0.00012 0.00017 2.14665 A40 2.06942 0.00008 -0.00058 0.00064 0.00006 2.06948 A41 2.11071 -0.00003 0.00060 -0.00035 0.00025 2.11096 A42 2.10138 -0.00006 0.00002 -0.00037 -0.00034 2.10103 A43 2.23924 -0.00004 0.00080 -0.00105 -0.00025 2.23899 A44 2.04169 0.00010 -0.00048 0.00097 0.00049 2.04217 A45 2.00226 -0.00007 -0.00031 0.00008 -0.00024 2.00202 A46 1.95644 -0.00003 -0.00009 0.00014 0.00005 1.95650 A47 2.19554 0.00002 0.00012 -0.00038 -0.00026 2.19529 A48 2.13015 0.00001 -0.00003 0.00019 0.00015 2.13030 A49 1.94995 -0.00004 0.00005 -0.00011 -0.00006 1.94988 A50 2.10220 0.00001 -0.00023 0.00019 -0.00004 2.10216 A51 2.23090 0.00003 0.00017 -0.00007 0.00010 2.23101 A52 1.99892 0.00002 -0.00012 0.00021 0.00009 1.99901 A53 2.09649 0.00001 -0.00008 0.00006 -0.00002 2.09647 A54 2.18766 -0.00004 0.00020 -0.00028 -0.00008 2.18758 A55 2.12305 -0.00005 0.00019 -0.00028 -0.00009 2.12295 A56 2.08669 0.00003 -0.00004 0.00011 0.00007 2.08676 A57 2.07344 0.00002 -0.00015 0.00017 0.00003 2.07347 A58 2.10955 -0.00001 0.00006 -0.00008 -0.00002 2.10953 A59 2.10461 -0.00001 0.00000 -0.00005 -0.00005 2.10457 A60 2.06895 0.00001 -0.00006 0.00013 0.00006 2.06902 A61 2.09266 0.00000 0.00009 -0.00006 0.00003 2.09268 A62 2.10074 -0.00001 -0.00007 0.00001 -0.00006 2.10068 A63 2.08978 0.00001 -0.00002 0.00005 0.00003 2.08981 A64 2.08866 -0.00000 -0.00016 0.00012 -0.00004 2.08862 A65 2.09551 -0.00000 0.00008 -0.00007 0.00002 2.09552 A66 2.09902 0.00000 0.00008 -0.00006 0.00002 2.09904 A67 2.09497 0.00000 0.00007 -0.00005 0.00002 2.09499 A68 2.08889 0.00001 -0.00002 0.00005 0.00003 2.08893 A69 2.09932 -0.00001 -0.00005 0.00000 -0.00005 2.09927 A70 2.10707 -0.00001 0.00009 -0.00011 -0.00002 2.10705 A71 2.07763 0.00002 -0.00004 0.00009 0.00005 2.07768 A72 2.09848 -0.00001 -0.00005 0.00001 -0.00003 2.09845 A73 3.13991 0.00000 0.00001 0.00008 0.00009 3.14000 A74 3.14106 0.00001 -0.00000 0.00021 0.00021 3.14126 D1 -0.00683 0.00003 -0.00047 0.00111 0.00064 -0.00620 D2 3.08611 -0.00001 -0.00044 -0.00009 -0.00053 3.08557 D3 -0.00170 -0.00002 0.00044 -0.00105 -0.00061 -0.00231 D4 3.12353 -0.00001 0.00008 -0.00057 -0.00050 3.12303 D5 -2.85853 0.00000 -0.00105 -0.00230 -0.00335 -2.86189 D6 -0.79276 -0.00012 0.00048 -0.00531 -0.00482 -0.79758 D7 1.31052 0.00003 -0.00056 -0.00296 -0.00352 1.30701 D8 0.00526 -0.00013 -0.00031 -0.00234 -0.00265 0.00261 D9 3.13817 0.00004 -0.00002 0.00072 0.00070 3.13887 D10 -0.01121 0.00007 -0.00070 0.00179 0.00109 -0.01012 D11 3.12320 0.00004 0.00249 -0.00056 0.00192 3.12513 D12 -0.00962 -0.00008 -0.00152 -0.00062 -0.00213 -0.01176 D13 -3.05066 -0.00005 -0.00167 0.00319 0.00152 -3.04914 D14 0.00271 0.00014 0.00114 0.00186 0.00300 0.00571 D15 -3.13036 -0.00004 0.00086 -0.00115 -0.00029 -3.13065 D16 0.01379 0.00001 0.00146 -0.00080 0.00066 0.01444 D17 -3.12101 0.00003 -0.00155 0.00142 -0.00013 -3.12114 D18 3.04354 -0.00004 0.00159 -0.00503 -0.00344 3.04011 D19 -0.09125 -0.00001 -0.00141 -0.00281 -0.00422 -0.09548 D20 1.73446 0.00003 0.00032 -0.00151 -0.00119 1.73327 D21 -0.37899 0.00000 -0.00042 -0.00046 -0.00088 -0.37987 D22 -2.46545 -0.00006 0.00113 -0.00263 -0.00150 -2.46695 D23 -1.28427 0.00008 0.00018 0.00311 0.00330 -1.28097 D24 2.88547 0.00005 -0.00056 0.00416 0.00360 2.88907 D25 0.79901 -0.00000 0.00099 0.00199 0.00298 0.80199 D26 0.01388 -0.00002 0.00036 -0.00086 -0.00050 0.01339 D27 -3.08115 0.00001 0.00033 0.00030 0.00064 -3.08051 D28 -0.01561 0.00000 -0.00002 0.00005 0.00003 -0.01558 D29 -3.14144 0.00001 -0.00014 0.00054 0.00041 -3.14103 D30 1.18081 -0.00014 -0.00644 -0.00132 -0.00776 1.17305 D31 -0.90791 0.00001 -0.00786 0.00144 -0.00642 -0.91433 D32 -2.99027 -0.00012 -0.00606 -0.00117 -0.00723 -2.99749 D33 -3.01386 -0.00008 -0.00569 -0.00219 -0.00788 -3.02174 D34 1.18061 0.00007 -0.00711 0.00057 -0.00654 1.17407 D35 -0.90175 -0.00006 -0.00531 -0.00204 -0.00735 -0.90910 D36 -0.92196 -0.00005 -0.00704 -0.00052 -0.00756 -0.92953 D37 -3.01068 0.00009 -0.00846 0.00224 -0.00622 -3.01691 D38 1.19014 -0.00004 -0.00667 -0.00036 -0.00703 1.18311 D39 -0.08688 0.00009 -0.00183 0.00219 0.00036 -0.08652 D40 -3.12966 0.00013 -0.00406 0.00488 0.00082 -3.12884 D41 1.92456 -0.00002 -0.00019 -0.00099 -0.00118 1.92337 D42 -1.11822 0.00001 -0.00242 0.00170 -0.00072 -1.11894 D43 -2.23129 0.00000 -0.00175 0.00093 -0.00082 -2.23211 D44 1.00912 0.00004 -0.00398 0.00362 -0.00036 1.00876 D45 0.14299 0.00004 0.00201 0.00165 0.00365 0.14664 D46 -2.99817 0.00001 0.00222 0.00047 0.00270 -2.99548 D47 -1.89456 0.00006 0.00146 0.00247 0.00393 -1.89063 D48 1.24747 0.00004 0.00167 0.00130 0.00297 1.25044 D49 2.28591 0.00005 0.00206 0.00201 0.00407 2.28998 D50 -0.85525 0.00002 0.00227 0.00084 0.00311 -0.85214 D51 -3.07174 0.00000 -0.00162 0.00160 -0.00003 -3.07177 D52 -0.00777 0.00001 -0.00136 0.00184 0.00047 -0.00730 D53 -0.02597 -0.00003 0.00045 -0.00096 -0.00051 -0.02648 D54 3.03800 -0.00002 0.00071 -0.00072 -0.00001 3.03799 D55 0.03588 0.00006 0.00072 -0.00054 0.00017 0.03606 D56 3.11591 -0.00004 0.00148 -0.00203 -0.00056 3.11535 D57 -3.00847 0.00011 -0.00155 0.00221 0.00066 -3.00781 D58 0.07155 0.00001 -0.00079 0.00072 -0.00007 0.07148 D59 -3.13811 0.00002 0.00010 0.00051 0.00060 -3.13751 D60 -0.05222 0.00001 0.00016 0.00039 0.00055 -0.05167 D61 0.07783 0.00002 -0.00016 0.00033 0.00017 0.07800 D62 -3.11946 0.00001 -0.00010 0.00022 0.00011 -3.11935 D63 -3.11525 0.00001 -0.00037 0.00030 -0.00006 -3.11531 D64 0.09421 -0.00001 -0.00037 -0.00027 -0.00064 0.09357 D65 0.08271 0.00001 -0.00043 0.00042 -0.00001 0.08270 D66 -2.99102 -0.00001 -0.00043 -0.00015 -0.00058 -2.99160 D67 -0.03621 -0.00002 0.00008 -0.00067 -0.00059 -0.03680 D68 3.03434 -0.00000 0.00010 -0.00009 0.00001 3.03435 D69 3.03808 -0.00008 0.00126 -0.00136 -0.00010 3.03797 D70 -0.04048 0.00001 0.00053 0.00013 0.00066 -0.03982 D71 0.06078 -0.00000 0.00053 -0.00036 0.00017 0.06095 D72 -3.13400 -0.00004 0.00056 -0.00167 -0.00111 -3.13511 D73 -3.08124 0.00002 0.00032 0.00079 0.00111 -3.08013 D74 0.00717 -0.00001 0.00035 -0.00052 -0.00017 0.00699 D75 0.01009 0.00002 -0.00035 0.00083 0.00048 0.01057 D76 3.13497 0.00001 -0.00023 0.00031 0.00008 3.13505 D77 -3.11364 0.00000 0.00006 0.00030 0.00036 -3.11328 D78 0.01124 -0.00000 0.00018 -0.00022 -0.00004 0.01120 D79 -2.99358 0.00002 0.00071 0.00190 0.00260 -2.99097 D80 0.14673 0.00003 0.00066 0.00203 0.00269 0.14941 D81 0.16559 0.00003 0.00058 0.00244 0.00302 0.16862 D82 -2.97729 0.00003 0.00053 0.00257 0.00311 -2.97418 D83 -3.13735 0.00000 -0.00003 0.00021 0.00017 -3.13718 D84 0.01721 0.00001 0.00007 0.00029 0.00036 0.01757 D85 0.00551 0.00000 0.00001 0.00008 0.00009 0.00561 D86 -3.12310 0.00000 0.00012 0.00016 0.00028 -3.12282 D87 3.13651 -0.00000 0.00000 -0.00018 -0.00018 3.13633 D88 -0.00366 -0.00000 -0.00001 -0.00020 -0.00020 -0.00386 D89 -0.00634 -0.00000 -0.00004 -0.00006 -0.00010 -0.00644 D90 3.13668 -0.00000 -0.00005 -0.00007 -0.00012 3.13656 D91 -0.00108 -0.00000 0.00002 -0.00003 -0.00001 -0.00109 D92 -3.13849 0.00000 0.00002 0.00002 0.00004 -3.13846 D93 3.12780 -0.00000 -0.00008 -0.00011 -0.00019 3.12760 D94 -0.00962 -0.00000 -0.00008 -0.00007 -0.00015 -0.00977 D95 -0.00263 -0.00000 -0.00003 -0.00004 -0.00007 -0.00270 D96 3.14101 -0.00000 -0.00000 -0.00005 -0.00005 3.14096 D97 3.13481 -0.00000 -0.00003 -0.00008 -0.00011 3.13470 D98 -0.00473 -0.00000 -0.00000 -0.00009 -0.00009 -0.00483 D99 0.00181 0.00000 -0.00000 0.00006 0.00006 0.00187 D100 -3.13992 0.00000 0.00004 0.00000 0.00004 -3.13988 D101 3.14135 0.00000 -0.00003 0.00007 0.00004 3.14139 D102 -0.00038 0.00000 0.00001 0.00001 0.00002 -0.00035 D103 0.00272 0.00000 0.00004 -0.00001 0.00003 0.00275 D104 -3.14031 0.00000 0.00005 0.00000 0.00005 -3.14026 D105 -3.13873 0.00000 -0.00000 0.00004 0.00004 -3.13869 D106 0.00142 0.00000 0.00001 0.00006 0.00007 0.00149 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.041934 0.001800 NO RMS Displacement 0.008075 0.001200 NO Predicted change in Energy=-4.882450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.166134 5.315087 7.765631 2 9 0 -0.120247 7.448622 1.246210 3 9 0 2.961901 10.173554 4.842331 4 8 0 2.660381 5.911798 5.051085 5 1 0 1.714300 5.739246 4.973674 6 7 0 4.977812 6.117214 1.581415 7 7 0 4.855530 8.159422 2.552682 8 7 0 4.711613 7.176071 3.483444 9 7 0 1.858285 7.701311 8.784382 10 7 0 -0.079129 9.170082 16.003054 11 6 0 5.015619 7.473765 1.435681 12 6 0 4.777882 5.966885 2.875625 13 6 0 4.395404 7.497127 4.856780 14 6 0 2.878669 7.315962 5.156875 15 6 0 2.031931 8.113870 4.096032 16 6 0 1.279884 7.423643 3.139215 17 6 0 0.605890 8.137324 2.159809 18 6 0 0.603331 9.534420 2.131825 19 6 0 1.384222 10.170813 3.063935 20 6 0 2.101270 9.505028 4.007919 21 6 0 2.517047 7.827042 6.496490 22 6 0 2.173298 7.104219 7.626478 23 6 0 1.741110 5.482997 9.409292 24 6 0 1.627589 6.825947 9.779615 25 6 0 1.266977 7.312479 11.124371 26 6 0 1.193941 6.446014 12.225315 27 6 0 0.848150 6.919856 13.481953 28 6 0 0.567670 8.281903 13.662682 29 6 0 0.642337 9.157132 12.569285 30 6 0 0.989870 8.674687 11.316546 31 6 0 0.210011 8.774105 14.956753 32 1 0 5.169038 7.963981 0.486711 33 1 0 4.670556 5.038885 3.413693 34 1 0 1.258183 6.344136 3.089807 35 1 0 -0.048102 10.053763 1.435233 36 1 0 2.516157 8.901264 6.628963 37 1 0 1.579264 4.611084 10.024000 38 1 0 1.418900 5.392552 12.113302 39 1 0 0.797091 6.244283 14.326623 40 1 0 0.427354 10.209291 12.708856 41 1 0 1.049638 9.347212 10.471109 42 1 0 4.690502 8.528101 5.031392 43 1 0 4.947736 6.833824 5.524927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.230655 0.000000 3 F 5.725700 5.464154 0.000000 4 O 2.822961 4.956894 4.277506 0.000000 5 H 2.859911 4.492384 4.608346 0.964799 0.000000 6 N 6.840576 5.279699 5.581342 4.177474 4.722372 7 N 6.519044 5.193310 3.589576 4.014039 4.646050 8 N 5.317880 5.331639 3.727328 2.874619 3.642682 9 N 2.612793 7.797594 4.782230 4.217016 4.288581 10 N 9.367888 14.856971 11.611054 11.750190 11.689066 11 C 7.269644 5.139422 4.807482 4.588903 5.140492 12 C 5.581955 5.370494 4.986159 3.036357 3.720102 13 C 4.265249 5.781840 3.036183 2.358245 3.208134 14 C 3.364048 4.929949 2.876056 1.424962 1.968592 15 C 4.617051 3.632618 2.379938 2.481168 2.551467 16 C 5.160928 2.354667 3.645792 2.801195 2.528072 17 C 6.467197 1.355083 4.110103 4.187288 3.859688 18 C 7.210055 2.378747 3.649409 5.086936 4.869672 19 C 6.804073 3.602482 2.377345 4.869964 4.836821 20 C 5.628518 4.097681 1.372536 3.783134 3.906859 21 C 2.836155 5.887611 2.905212 2.403726 2.705968 22 C 1.794549 6.788725 4.218316 2.879543 3.018476 23 C 1.706006 8.600246 6.659489 4.474695 4.443094 24 C 2.574657 8.732792 6.112581 4.925579 4.928033 25 C 4.009886 9.976021 7.107922 6.386571 6.364451 26 C 4.702439 11.102841 8.457464 7.342031 7.304560 27 C 6.081833 12.285390 9.470880 8.682160 8.633358 28 C 6.792076 12.463401 9.333236 9.173683 9.125718 29 C 6.337061 11.476609 8.131378 8.433743 8.397877 30 C 5.027872 10.205257 6.931881 7.048416 7.026637 31 C 8.216049 13.778424 10.575108 10.598084 10.542065 32 H 8.307632 5.368331 5.359579 5.598064 6.084201 33 H 5.028696 5.784169 5.596905 2.735659 3.415187 34 H 4.873054 2.553196 4.542955 2.449426 2.030490 35 H 8.211689 2.612986 4.547832 6.129122 5.851639 36 H 3.778253 6.167238 2.238183 3.383402 3.658048 37 H 2.437266 9.380275 7.726737 5.252671 5.176560 38 H 4.412097 11.166472 8.837752 7.189284 7.154142 39 H 6.766409 13.167732 10.491777 9.466679 9.411376 40 H 7.170220 11.803110 8.264830 9.060701 9.026105 41 H 4.982389 9.490629 6.001894 6.616133 6.609159 42 H 4.916498 6.215802 2.394018 3.311619 4.079071 43 H 3.881317 6.661070 3.945033 2.511304 3.457903 6 7 8 9 10 6 N 0.000000 7 N 2.264713 0.000000 8 N 2.193115 1.361621 0.000000 9 N 8.007718 6.930183 6.042955 0.000000 10 N 15.584491 14.362619 13.552414 7.617092 0.000000 11 C 1.364881 1.320396 2.091501 8.001496 15.525538 12 C 1.318163 2.217553 1.354978 6.815107 14.358984 13 C 3.601580 2.441152 1.445378 4.680247 12.126815 14 C 4.315937 3.376570 2.485885 3.787939 11.394119 15 C 4.357540 3.218185 2.904381 4.709669 12.138754 16 C 4.219973 3.697383 3.457825 5.681510 13.052790 17 C 4.850680 4.267819 4.419613 6.756003 13.898608 18 C 5.578202 4.488756 4.926120 7.013680 13.892786 19 C 5.616353 4.044385 4.496220 6.248735 13.060003 20 C 5.063567 3.393276 3.537373 5.111461 12.196294 21 C 5.756461 4.597021 3.783957 2.384161 9.945786 22 C 6.736637 5.835344 4.859315 1.340333 8.916740 23 C 8.494359 7.992244 6.841495 2.307631 7.770816 24 C 8.884638 8.026602 7.019656 1.345352 6.865788 25 C 10.308587 9.331071 8.382594 2.444665 5.391126 26 C 11.301257 10.483456 9.451313 3.722519 4.828309 27 C 12.622249 11.706605 10.722042 4.868082 3.504186 28 C 13.041943 11.909361 11.045905 5.079428 2.585450 29 C 12.197161 10.912321 10.150670 4.233607 3.508768 30 C 10.826686 9.592400 8.800835 2.848413 4.832343 31 C 14.446131 13.259702 12.427991 6.478107 1.155485 32 H 2.155340 2.098742 3.132163 8.937640 16.424215 33 H 2.148126 3.242423 2.138718 6.621305 14.075451 34 H 4.020247 4.065055 3.573967 5.884745 13.286321 35 H 6.385734 5.374274 5.927155 7.948480 14.594632 36 H 6.268048 4.758053 4.206020 2.553138 9.730435 37 H 9.224739 8.896360 7.692180 3.341258 7.699599 38 H 11.140541 10.529552 9.407303 4.074940 5.625299 39 H 13.413982 12.600174 11.565736 5.827993 3.484033 40 H 12.699280 11.267590 10.614307 4.872271 3.491164 41 H 10.241587 8.865503 8.182382 2.491575 5.648709 42 H 4.218681 2.511407 2.055378 4.773883 11.980771 43 H 4.008207 3.255758 2.083397 4.573979 11.854055 11 12 13 14 15 11 C 0.000000 12 C 2.097772 0.000000 13 C 3.476943 2.532371 0.000000 14 C 4.294035 3.260539 1.556714 0.000000 15 C 4.048407 3.693126 2.558342 1.574487 0.000000 16 C 4.106125 3.798370 3.558356 2.576560 1.399102 17 C 4.517785 4.756965 4.695096 3.850009 2.404809 18 C 4.919268 5.541427 5.094679 4.387442 2.813711 19 C 4.807527 5.406051 4.407959 3.842388 2.390766 20 C 4.385872 4.578733 3.164693 2.591613 1.395669 21 C 5.655038 4.656417 2.515097 1.478696 2.465726 22 C 6.822120 5.536063 3.572584 2.577077 3.674702 23 C 8.846696 7.221144 5.641573 4.768318 5.936059 24 C 9.028824 7.637238 5.687318 4.814047 5.841692 25 C 10.389853 9.065257 7.007413 6.181309 7.115120 26 C 11.492507 10.024515 8.102439 7.318331 8.340817 27 C 12.758812 11.350997 9.343974 8.578277 9.535331 28 C 13.035985 11.808717 9.633864 8.866934 9.679520 29 C 12.079588 11.011241 8.736352 7.958323 8.649588 30 C 10.736869 9.640039 7.396815 6.584470 7.316845 31 C 14.408475 13.217397 11.007163 10.260874 11.032252 32 H 1.079070 3.138201 4.462507 5.241769 4.784464 33 H 3.155985 1.078063 2.863767 3.381512 4.108949 34 H 4.257995 3.546332 3.780706 2.800570 2.177873 35 H 5.683103 6.485940 6.163450 5.469201 3.894813 36 H 5.937612 5.273852 2.940034 2.193545 2.696331 37 H 9.683114 7.947868 6.554391 5.717843 6.900378 38 H 11.457724 9.846182 8.120709 7.363581 8.488699 39 H 13.619251 12.126376 10.207615 9.463918 10.473070 40 H 12.474765 11.559304 9.206321 8.450604 9.008118 41 H 10.043792 9.111409 6.792470 5.975986 6.567164 42 H 3.761179 3.348850 1.086499 2.183521 2.848594 43 H 4.139574 2.792711 1.091541 2.156144 3.490298 16 17 18 19 20 16 C 0.000000 17 C 1.386667 0.000000 18 C 2.434736 1.397378 0.000000 19 C 2.750181 2.357609 1.372449 0.000000 20 C 2.400310 2.742679 2.400919 1.359608 0.000000 21 C 3.600639 4.749274 5.062386 4.308015 3.030098 22 C 4.586475 5.780013 6.209822 5.553687 4.343160 23 C 6.579719 7.803152 8.406551 7.897249 6.743981 24 C 6.676306 7.799041 8.177630 7.506512 6.380778 25 C 7.985940 9.026671 9.286729 8.553038 7.493144 26 C 9.138948 10.223540 10.571926 9.891473 8.815124 27 C 10.363997 11.389990 11.649948 10.926628 9.900038 28 C 10.582402 11.503846 11.598739 10.796675 9.852026 29 C 9.609249 10.459375 10.444349 9.587994 8.691749 30 C 8.277558 9.180525 9.232965 8.396398 7.439133 31 C 11.942470 12.818893 12.853465 12.031987 11.134993 32 H 4.738487 4.863294 5.100819 5.083012 4.917818 33 H 4.154404 5.262516 6.196398 6.104016 5.186596 34 H 1.080854 2.122712 3.394771 3.828839 3.397788 35 H 3.403620 2.150686 1.085966 2.172078 3.397002 36 H 3.986236 4.919966 4.927884 3.949994 2.721494 37 H 7.443143 8.673369 9.352973 8.910170 7.772799 38 H 9.202114 10.356969 10.837440 10.233476 9.114567 39 H 11.259755 12.314688 12.632326 11.941965 10.899954 40 H 10.003233 10.752084 10.600000 9.692346 8.888435 41 H 7.583522 8.410615 8.353316 7.460328 6.550088 42 H 4.053700 5.008269 5.111275 4.183405 2.950594 43 H 4.415049 5.645775 6.138422 5.467231 4.187961 21 22 23 24 25 21 C 0.000000 22 C 1.384742 0.000000 23 C 3.818513 2.448177 0.000000 24 C 3.545736 2.238578 1.397691 0.000000 25 C 4.821279 3.619398 2.552117 1.474829 0.000000 26 C 6.039643 4.747808 3.026018 2.512737 1.402916 27 C 7.239123 6.006379 4.410047 3.784660 2.426471 28 C 7.440517 6.356158 5.225148 4.280356 2.805680 29 C 6.493267 5.566833 4.969117 3.766616 2.425014 30 C 5.126764 4.181324 3.793266 2.487304 1.403328 31 C 8.820170 7.770196 6.629479 5.710307 4.235645 32 H 6.570331 7.790374 9.875141 10.009748 11.349464 33 H 4.681352 5.315022 6.687757 7.278613 8.729727 34 H 3.922912 4.690047 6.396145 6.717301 8.092712 35 H 6.095457 7.208741 9.363695 9.102497 10.154972 36 H 1.082360 2.083737 4.473866 3.875965 4.928832 37 H 4.864684 3.509517 1.079024 2.228828 2.933577 38 H 6.219425 4.861122 2.724642 2.746683 2.164991 39 H 8.171558 6.893865 5.064670 4.658684 3.408263 40 H 6.973910 6.206477 5.911931 4.633361 3.406916 41 H 4.501311 3.792829 4.066663 2.677493 2.148052 42 H 2.713282 3.885644 6.094060 5.901219 7.093846 43 H 2.799762 3.491008 5.214928 5.396833 6.717951 26 27 28 29 30 26 C 0.000000 27 C 1.386808 0.000000 28 C 2.414276 1.402321 0.000000 29 C 2.787963 2.425021 1.402540 0.000000 30 C 2.415469 2.790790 2.415966 1.386682 0.000000 31 C 3.721408 2.453670 1.429966 2.456343 3.724134 32 H 12.486010 13.734503 13.959938 12.957747 11.629955 33 H 9.576615 10.932461 11.506199 10.817179 9.445718 34 H 9.136302 10.416155 10.771139 9.907205 8.554688 35 H 11.444842 12.479908 12.370496 11.191414 10.030931 36 H 6.252653 7.326098 7.324850 6.234107 4.935010 37 H 2.891580 4.221658 5.266711 5.293662 4.304757 38 H 1.083022 2.128759 3.387258 3.870792 3.404599 39 H 2.147948 1.082808 2.155307 3.405419 3.873577 40 H 3.870881 3.405163 2.155063 1.082930 2.147082 41 H 3.393378 3.872704 3.399017 2.145779 1.081955 42 H 8.265201 9.421364 9.568570 8.579227 7.295157 43 H 7.690031 8.951439 9.354409 8.576549 7.252332 31 32 33 34 35 31 C 0.000000 32 H 15.317649 0.000000 33 H 12.926352 4.167961 0.000000 34 H 12.158447 4.969385 3.667816 0.000000 35 H 13.584390 5.699599 7.164429 4.266770 0.000000 36 H 8.642140 6.755999 5.467849 4.543900 5.905803 37 H 6.598307 10.727920 7.309942 7.154690 10.297475 38 H 4.580560 12.484126 9.294168 9.074955 11.743089 39 H 2.672402 14.615555 11.642541 11.246716 13.469018 40 H 2.675825 13.300594 11.451546 10.399798 11.284716 41 H 4.599395 10.889030 9.026619 7.971548 9.129693 42 H 10.892571 4.604493 3.846034 4.507801 6.141203 43 H 10.731732 5.168157 2.784949 4.447742 7.214708 36 37 38 39 40 36 H 0.000000 37 H 5.550648 0.000000 38 H 6.602501 2.236425 0.000000 39 H 8.322783 4.668158 2.451710 0.000000 40 H 6.560422 6.314687 4.953667 4.298275 0.000000 41 H 4.136621 4.786577 4.297963 4.955496 2.477484 42 H 2.723831 7.067457 8.407645 10.333237 8.941156 43 H 3.377245 6.043908 7.611612 9.749116 9.134356 41 42 43 41 H 0.000000 42 H 6.596768 0.000000 43 H 6.780634 1.783346 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): 0.3299681 0.0574126 0.0544187 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 2799.6236760311 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.5755672099 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.30D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.08D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25339.chk" B after Tr= -0.006499 0.005040 -0.003566 Rot= 1.000000 -0.000100 0.000036 0.000277 Ang= -0.03 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. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -1755.14627606 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0033 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 -0.000026950 -0.000032088 -0.000027270 2 9 0.000001812 -0.000001321 -0.000005610 3 9 0.000070126 0.000078188 -0.000049962 4 8 -0.000095830 0.000003054 -0.000009931 5 1 0.000031452 0.000013572 0.000067913 6 7 0.000115870 -0.000077297 0.000011564 7 7 0.000134104 0.000011314 -0.000081638 8 7 -0.000034463 -0.000161925 0.000152505 9 7 0.000047657 0.000009869 -0.000053684 10 7 -0.000001034 -0.000006691 -0.000010001 11 6 -0.000123034 0.000073273 -0.000026342 12 6 0.000031166 0.000082562 -0.000059504 13 6 -0.000025136 0.000059466 -0.000032030 14 6 -0.000030880 -0.000050167 -0.000110023 15 6 -0.000021832 -0.000049359 -0.000022375 16 6 0.000009355 -0.000003291 0.000031556 17 6 -0.000007034 0.000077611 0.000004755 18 6 -0.000032148 -0.000070075 -0.000067948 19 6 0.000018428 0.000020364 0.000024812 20 6 -0.000071817 -0.000035448 -0.000004547 21 6 -0.000057842 0.000084519 0.000069192 22 6 0.000052246 0.000012862 0.000025159 23 6 -0.000016888 -0.000001492 0.000082635 24 6 -0.000012604 -0.000046611 0.000061064 25 6 -0.000009874 0.000001430 -0.000013760 26 6 0.000023364 -0.000033517 0.000001922 27 6 -0.000008327 -0.000006488 0.000020318 28 6 -0.000005189 -0.000004739 0.000012953 29 6 -0.000001320 0.000018972 0.000001306 30 6 -0.000018187 0.000007880 -0.000021376 31 6 0.000009242 -0.000000145 -0.000014313 32 1 -0.000017927 -0.000014754 0.000014031 33 1 -0.000033832 0.000027384 -0.000038499 34 1 0.000044341 0.000037011 0.000015001 35 1 0.000022131 -0.000010210 0.000018685 36 1 -0.000042130 -0.000072628 0.000019374 37 1 -0.000002084 0.000011300 -0.000008351 38 1 0.000006343 0.000028214 -0.000003074 39 1 0.000003594 0.000011373 -0.000019461 40 1 0.000003588 -0.000021773 -0.000007840 41 1 -0.000000260 -0.000004478 0.000018737 42 1 0.000046750 0.000023637 0.000065320 43 1 0.000025054 0.000010639 -0.000031263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161925 RMS 0.000046358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178847 RMS 0.000040445 Search for a local minimum. Step number 7 out of a maximum of 200 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 2 3 1 4 5 6 7 DE= -3.52D-06 DEPred=-4.88D-06 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 2.1213D-01 8.0743D-02 Trust test= 7.21D-01 RLast= 2.69D-02 DXMaxT set to 1.26D-01 ITU= 1 1 1 0 -1 -1 0 Eigenvalues --- 0.00399 0.00431 0.00926 0.01002 0.01083 Eigenvalues --- 0.01131 0.01407 0.01443 0.01498 0.01548 Eigenvalues --- 0.01690 0.01691 0.01754 0.01773 0.01911 Eigenvalues --- 0.01978 0.02048 0.02055 0.02115 0.02119 Eigenvalues --- 0.02121 0.02156 0.02158 0.02187 0.02190 Eigenvalues --- 0.02192 0.02201 0.02221 0.02268 0.02281 Eigenvalues --- 0.02286 0.02307 0.02434 0.02460 0.02542 Eigenvalues --- 0.03248 0.03852 0.05188 0.05564 0.06933 Eigenvalues --- 0.07473 0.08132 0.09466 0.12740 0.15570 Eigenvalues --- 0.15887 0.15974 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16014 0.16068 Eigenvalues --- 0.16755 0.21031 0.22001 0.22428 0.22956 Eigenvalues --- 0.23127 0.23358 0.23415 0.23672 0.23864 Eigenvalues --- 0.24055 0.24158 0.24535 0.24913 0.24963 Eigenvalues --- 0.24977 0.25000 0.25002 0.25027 0.25333 Eigenvalues --- 0.25572 0.25697 0.26628 0.31446 0.34111 Eigenvalues --- 0.34404 0.34608 0.35088 0.35116 0.35253 Eigenvalues --- 0.35478 0.35515 0.35543 0.35571 0.35686 Eigenvalues --- 0.35812 0.36021 0.36032 0.36160 0.38459 Eigenvalues --- 0.40353 0.41002 0.41450 0.41996 0.42158 Eigenvalues --- 0.43399 0.43948 0.45147 0.45158 0.45301 Eigenvalues --- 0.45867 0.46419 0.46630 0.47871 0.48216 Eigenvalues --- 0.49464 0.49793 0.50330 0.51496 0.52337 Eigenvalues --- 0.52744 0.53867 0.54003 0.54377 0.55325 Eigenvalues --- 0.58204 0.61737 1.30727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.14732918D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35950 -0.00869 -0.39484 0.04403 Iteration 1 RMS(Cart)= 0.00561259 RMS(Int)= 0.00000756 Iteration 2 RMS(Cart)= 0.00001385 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39121 0.00004 -0.00016 0.00029 0.00012 3.39133 R2 3.22388 0.00005 -0.00001 0.00014 0.00013 3.22402 R3 2.56074 0.00000 -0.00006 0.00003 -0.00003 2.56071 R4 2.59372 0.00005 0.00001 0.00002 0.00002 2.59374 R5 1.82321 -0.00004 0.00018 -0.00014 0.00004 1.82324 R6 2.69279 -0.00001 -0.00029 0.00020 -0.00009 2.69270 R7 2.57925 0.00002 0.00001 0.00001 0.00002 2.57927 R8 2.49097 -0.00000 -0.00019 0.00010 -0.00009 2.49087 R9 2.57309 0.00010 0.00017 0.00004 0.00021 2.57330 R10 2.49519 -0.00002 -0.00020 0.00010 -0.00010 2.49509 R11 2.56054 -0.00000 0.00020 -0.00009 0.00011 2.56064 R12 2.73137 0.00006 -0.00057 0.00050 -0.00007 2.73130 R13 2.53286 -0.00002 -0.00018 0.00007 -0.00011 2.53275 R14 2.54235 0.00007 0.00004 0.00011 0.00014 2.54249 R15 2.18355 -0.00001 0.00001 -0.00001 -0.00000 2.18355 R16 2.03915 -0.00002 0.00011 -0.00012 -0.00001 2.03914 R17 2.03724 -0.00004 0.00012 -0.00015 -0.00003 2.03721 R18 2.94176 0.00012 -0.00108 0.00121 0.00013 2.94189 R19 2.05319 0.00005 -0.00001 0.00014 0.00013 2.05331 R20 2.06271 -0.00001 0.00012 -0.00014 -0.00001 2.06270 R21 2.97535 0.00004 0.00005 0.00014 0.00020 2.97554 R22 2.79433 0.00012 -0.00027 0.00042 0.00015 2.79448 R23 2.64392 -0.00006 -0.00010 -0.00005 -0.00015 2.64377 R24 2.63743 0.00007 -0.00014 0.00010 -0.00004 2.63740 R25 2.62042 0.00001 0.00007 -0.00001 0.00006 2.62048 R26 2.04252 -0.00004 0.00014 -0.00020 -0.00006 2.04246 R27 2.64066 -0.00008 0.00008 -0.00018 -0.00010 2.64056 R28 2.59355 0.00003 -0.00007 0.00007 0.00000 2.59355 R29 2.05218 -0.00003 0.00012 -0.00014 -0.00002 2.05216 R30 2.56929 0.00001 -0.00008 0.00006 -0.00003 2.56926 R31 2.61678 0.00005 0.00005 0.00015 0.00020 2.61699 R32 2.04536 -0.00007 0.00013 -0.00020 -0.00008 2.04529 R33 2.64125 -0.00003 -0.00011 -0.00002 -0.00013 2.64112 R34 2.03906 -0.00001 0.00009 -0.00008 0.00001 2.03907 R35 2.78702 -0.00004 0.00003 -0.00009 -0.00006 2.78696 R36 2.65113 -0.00001 -0.00005 0.00002 -0.00003 2.65110 R37 2.65191 -0.00000 -0.00002 0.00000 -0.00001 2.65189 R38 2.62069 -0.00001 -0.00000 -0.00001 -0.00001 2.62067 R39 2.04661 -0.00003 0.00015 -0.00015 0.00001 2.04662 R40 2.65000 -0.00001 0.00002 -0.00002 -0.00000 2.65000 R41 2.04621 -0.00002 0.00010 -0.00011 -0.00001 2.04621 R42 2.65042 0.00000 0.00002 -0.00001 0.00001 2.65043 R43 2.70224 -0.00003 0.00003 -0.00007 -0.00004 2.70221 R44 2.62045 -0.00001 0.00000 -0.00002 -0.00002 2.62043 R45 2.04644 -0.00002 0.00010 -0.00011 -0.00001 2.04643 R46 2.04460 -0.00002 0.00008 -0.00008 -0.00000 2.04459 A1 1.54837 0.00002 -0.00013 0.00018 0.00005 1.54843 A2 1.90965 -0.00002 -0.00011 -0.00003 -0.00014 1.90952 A3 1.79505 -0.00002 0.00028 -0.00030 -0.00002 1.79503 A4 1.78858 0.00004 -0.00005 0.00024 0.00019 1.78877 A5 1.90994 -0.00009 0.00010 -0.00042 -0.00032 1.90962 A6 2.10855 -0.00004 -0.00049 0.00024 -0.00026 2.10829 A7 2.25900 0.00012 0.00021 0.00020 0.00041 2.25940 A8 1.97090 0.00002 -0.00020 0.00025 0.00005 1.97095 A9 2.00692 -0.00001 -0.00005 -0.00001 -0.00005 2.00686 A10 2.15240 -0.00000 0.00002 -0.00004 -0.00002 2.15238 A11 2.12386 0.00001 0.00002 0.00005 0.00007 2.12393 A12 1.92418 0.00007 -0.00028 0.00048 0.00020 1.92438 A13 2.21844 -0.00005 -0.00016 -0.00013 -0.00029 2.21815 A14 2.14055 -0.00002 0.00045 -0.00036 0.00009 2.14064 A15 1.95031 0.00015 -0.00102 0.00146 0.00044 1.95075 A16 1.87974 -0.00003 -0.00054 0.00070 0.00016 1.87991 A17 1.91338 -0.00007 0.00129 -0.00151 -0.00021 1.91317 A18 1.92205 -0.00003 -0.00063 0.00064 0.00001 1.92206 A19 1.88000 -0.00003 0.00090 -0.00094 -0.00004 1.87995 A20 1.91858 -0.00001 0.00002 -0.00039 -0.00037 1.91821 A21 1.82308 0.00009 -0.00026 0.00037 0.00011 1.82320 A22 1.94655 -0.00004 -0.00018 0.00002 -0.00016 1.94639 A23 1.95021 -0.00009 0.00054 -0.00072 -0.00018 1.95004 A24 1.91252 -0.00002 -0.00068 0.00053 -0.00015 1.91237 A25 1.95271 -0.00006 -0.00015 -0.00015 -0.00029 1.95241 A26 1.87940 0.00012 0.00066 -0.00003 0.00062 1.88002 A27 2.09421 -0.00014 0.00016 -0.00032 -0.00016 2.09405 A28 2.11876 0.00018 -0.00047 0.00041 -0.00006 2.11871 A29 2.06607 -0.00004 0.00040 -0.00027 0.00014 2.06620 A30 2.08332 0.00005 -0.00025 0.00025 -0.00000 2.08332 A31 2.13504 -0.00006 -0.00021 -0.00015 -0.00036 2.13467 A32 2.06234 0.00001 0.00053 -0.00018 0.00035 2.06269 A33 2.06584 -0.00000 0.00008 -0.00001 0.00008 2.06592 A34 2.08708 -0.00000 -0.00008 0.00004 -0.00004 2.08704 A35 2.12893 0.00001 -0.00001 -0.00001 -0.00002 2.12891 A36 2.03639 -0.00002 0.00002 -0.00010 -0.00008 2.03631 A37 2.08527 0.00001 0.00013 -0.00001 0.00012 2.08539 A38 2.15940 0.00000 -0.00012 0.00011 -0.00000 2.15940 A39 2.14665 0.00002 0.00011 0.00007 0.00019 2.14684 A40 2.06948 0.00010 -0.00007 0.00015 0.00008 2.06956 A41 2.11096 -0.00009 0.00037 -0.00033 0.00004 2.11100 A42 2.10103 -0.00001 -0.00026 0.00005 -0.00021 2.10082 A43 2.23899 -0.00006 -0.00049 0.00039 -0.00011 2.23888 A44 2.04217 0.00007 0.00058 -0.00025 0.00033 2.04250 A45 2.00202 -0.00001 -0.00008 -0.00014 -0.00022 2.00180 A46 1.95650 -0.00003 0.00024 -0.00033 -0.00008 1.95641 A47 2.19529 0.00003 -0.00056 0.00056 0.00000 2.19529 A48 2.13030 -0.00000 0.00029 -0.00024 0.00005 2.13035 A49 1.94988 -0.00002 0.00004 -0.00011 -0.00008 1.94981 A50 2.10216 0.00001 -0.00019 0.00018 -0.00001 2.10215 A51 2.23101 0.00001 0.00015 -0.00007 0.00008 2.23109 A52 1.99901 0.00001 0.00005 0.00001 0.00006 1.99907 A53 2.09647 0.00002 -0.00007 0.00010 0.00003 2.09650 A54 2.18758 -0.00003 0.00002 -0.00011 -0.00009 2.18749 A55 2.12295 -0.00003 -0.00001 -0.00010 -0.00011 2.12284 A56 2.08676 0.00002 0.00003 0.00004 0.00008 2.08683 A57 2.07347 0.00001 -0.00003 0.00006 0.00003 2.07351 A58 2.10953 -0.00000 0.00000 -0.00002 -0.00001 2.10952 A59 2.10457 -0.00001 -0.00003 -0.00003 -0.00006 2.10451 A60 2.06902 0.00001 0.00002 0.00005 0.00007 2.06908 A61 2.09268 -0.00001 0.00006 -0.00006 0.00000 2.09269 A62 2.10068 -0.00000 -0.00008 0.00004 -0.00004 2.10064 A63 2.08981 0.00001 0.00002 0.00001 0.00004 2.08985 A64 2.08862 0.00001 -0.00010 0.00008 -0.00002 2.08860 A65 2.09552 -0.00000 0.00005 -0.00004 0.00001 2.09553 A66 2.09904 -0.00000 0.00005 -0.00004 0.00001 2.09905 A67 2.09499 0.00000 0.00004 -0.00002 0.00002 2.09501 A68 2.08893 0.00000 0.00002 0.00001 0.00003 2.08896 A69 2.09927 -0.00000 -0.00006 0.00001 -0.00005 2.09922 A70 2.10705 -0.00001 0.00002 -0.00005 -0.00003 2.10702 A71 2.07768 0.00001 0.00003 0.00004 0.00007 2.07775 A72 2.09845 -0.00000 -0.00005 0.00001 -0.00004 2.09841 A73 3.14000 -0.00000 0.00002 -0.00021 -0.00019 3.13982 A74 3.14126 -0.00001 0.00000 -0.00023 -0.00023 3.14103 D1 -0.00620 -0.00001 -0.00023 -0.00029 -0.00051 -0.00671 D2 3.08557 -0.00001 -0.00070 -0.00051 -0.00121 3.08437 D3 -0.00231 0.00001 0.00019 0.00034 0.00052 -0.00179 D4 3.12303 -0.00000 -0.00020 0.00005 -0.00015 3.12288 D5 -2.86189 -0.00006 -0.00271 -0.00178 -0.00449 -2.86637 D6 -0.79758 -0.00006 -0.00376 -0.00092 -0.00468 -0.80226 D7 1.30701 0.00000 -0.00267 -0.00144 -0.00411 1.30290 D8 0.00261 0.00007 0.00012 0.00095 0.00107 0.00368 D9 3.13887 0.00001 -0.00037 0.00102 0.00065 3.13952 D10 -0.01012 -0.00004 -0.00004 -0.00095 -0.00098 -0.01110 D11 3.12513 -0.00004 0.00195 -0.00188 0.00007 3.12519 D12 -0.01176 0.00004 0.00011 -0.00008 0.00003 -0.01173 D13 -3.04914 0.00001 0.00176 -0.00020 0.00155 -3.04758 D14 0.00571 -0.00007 -0.00014 -0.00055 -0.00069 0.00502 D15 -3.13065 -0.00001 0.00033 -0.00061 -0.00028 -3.13093 D16 0.01444 0.00000 -0.00005 0.00069 0.00064 0.01508 D17 -3.12114 0.00000 -0.00192 0.00157 -0.00035 -3.12149 D18 3.04011 0.00002 -0.00194 0.00082 -0.00111 3.03899 D19 -0.09548 0.00002 -0.00381 0.00171 -0.00211 -0.09758 D20 1.73327 0.00002 -0.00223 0.00241 0.00018 1.73345 D21 -0.37987 -0.00002 -0.00046 0.00025 -0.00021 -0.38008 D22 -2.46695 0.00004 -0.00090 0.00116 0.00026 -2.46669 D23 -1.28097 0.00000 -0.00019 0.00229 0.00210 -1.27887 D24 2.88907 -0.00004 0.00158 0.00014 0.00171 2.89079 D25 0.80199 0.00003 0.00114 0.00105 0.00218 0.80418 D26 0.01339 0.00001 0.00021 0.00016 0.00036 0.01375 D27 -3.08051 0.00001 0.00068 0.00034 0.00103 -3.07949 D28 -0.01558 -0.00000 -0.00006 0.00010 0.00004 -0.01554 D29 -3.14103 0.00000 0.00016 -0.00005 0.00011 -3.14092 D30 1.17305 0.00002 0.00151 -0.00023 0.00128 1.17433 D31 -0.91433 0.00004 0.00220 -0.00073 0.00147 -0.91285 D32 -2.99749 -0.00006 0.00192 -0.00094 0.00098 -2.99651 D33 -3.02174 0.00007 -0.00026 0.00203 0.00177 -3.01996 D34 1.17407 0.00008 0.00044 0.00153 0.00197 1.17604 D35 -0.90910 -0.00002 0.00016 0.00132 0.00147 -0.90762 D36 -0.92953 0.00003 -0.00006 0.00136 0.00130 -0.92822 D37 -3.01691 0.00004 0.00064 0.00086 0.00150 -3.01541 D38 1.18311 -0.00006 0.00036 0.00065 0.00100 1.18412 D39 -0.08652 -0.00003 0.00043 -0.00128 -0.00085 -0.08737 D40 -3.12884 -0.00000 -0.00071 0.00087 0.00016 -3.12868 D41 1.92337 0.00004 -0.00040 -0.00049 -0.00089 1.92248 D42 -1.11894 0.00007 -0.00154 0.00166 0.00012 -1.11883 D43 -2.23211 0.00003 -0.00057 -0.00038 -0.00095 -2.23306 D44 1.00876 0.00006 -0.00172 0.00177 0.00005 1.00882 D45 0.14664 0.00005 0.00249 0.00196 0.00445 0.15109 D46 -2.99548 0.00003 0.00239 0.00062 0.00300 -2.99247 D47 -1.89063 0.00004 0.00256 0.00206 0.00461 -1.88602 D48 1.25044 0.00001 0.00245 0.00071 0.00316 1.25360 D49 2.28998 0.00002 0.00305 0.00152 0.00457 2.29455 D50 -0.85214 -0.00000 0.00295 0.00017 0.00312 -0.84902 D51 -3.07177 0.00001 -0.00156 0.00214 0.00058 -3.07119 D52 -0.00730 -0.00000 -0.00055 0.00087 0.00033 -0.00697 D53 -0.02648 -0.00001 -0.00050 0.00009 -0.00040 -0.02689 D54 3.03799 -0.00002 0.00051 -0.00117 -0.00066 3.03733 D55 0.03606 0.00004 0.00015 0.00047 0.00062 0.03668 D56 3.11535 -0.00003 0.00101 -0.00204 -0.00103 3.11432 D57 -3.00781 0.00007 -0.00096 0.00259 0.00163 -3.00618 D58 0.07148 0.00000 -0.00010 0.00008 -0.00002 0.07145 D59 -3.13751 -0.00001 0.00074 -0.00066 0.00009 -3.13742 D60 -0.05167 0.00000 0.00061 -0.00019 0.00042 -0.05125 D61 0.07800 0.00001 -0.00020 0.00056 0.00036 0.07836 D62 -3.11935 0.00002 -0.00033 0.00103 0.00070 -3.11865 D63 -3.11531 0.00001 -0.00024 0.00056 0.00032 -3.11499 D64 0.09357 0.00000 -0.00077 0.00054 -0.00023 0.09334 D65 0.08270 0.00000 -0.00011 0.00009 -0.00002 0.08267 D66 -2.99160 -0.00001 -0.00064 0.00006 -0.00057 -2.99218 D67 -0.03680 -0.00001 -0.00052 0.00009 -0.00042 -0.03722 D68 3.03435 0.00000 0.00005 0.00011 0.00016 3.03451 D69 3.03797 -0.00006 0.00150 -0.00274 -0.00124 3.03674 D70 -0.03982 0.00000 0.00064 -0.00019 0.00045 -0.03937 D71 0.06095 -0.00003 0.00021 -0.00107 -0.00087 0.06009 D72 -3.13511 -0.00003 -0.00031 -0.00131 -0.00163 -3.13674 D73 -3.08013 -0.00001 0.00031 0.00025 0.00056 -3.07957 D74 0.00699 -0.00001 -0.00021 0.00001 -0.00020 0.00679 D75 0.01057 -0.00001 -0.00011 -0.00033 -0.00044 0.01013 D76 3.13505 -0.00001 -0.00035 -0.00017 -0.00052 3.13453 D77 -3.11328 0.00000 0.00031 -0.00002 0.00029 -3.11299 D78 0.01120 0.00000 0.00007 0.00014 0.00021 0.01141 D79 -2.99097 0.00003 0.00195 0.00146 0.00341 -2.98757 D80 0.14941 0.00003 0.00203 0.00136 0.00339 0.15281 D81 0.16862 0.00003 0.00219 0.00129 0.00349 0.17210 D82 -2.97418 0.00003 0.00228 0.00120 0.00347 -2.97071 D83 -3.13718 0.00000 0.00012 0.00003 0.00015 -3.13703 D84 0.01757 0.00001 0.00029 0.00009 0.00038 0.01796 D85 0.00561 0.00000 0.00004 0.00012 0.00017 0.00577 D86 -3.12282 0.00001 0.00021 0.00018 0.00039 -3.12243 D87 3.13633 -0.00000 -0.00014 -0.00000 -0.00015 3.13618 D88 -0.00386 -0.00000 -0.00018 0.00002 -0.00015 -0.00402 D89 -0.00644 -0.00000 -0.00006 -0.00010 -0.00016 -0.00660 D90 3.13656 -0.00000 -0.00010 -0.00007 -0.00017 3.13639 D91 -0.00109 -0.00000 0.00001 -0.00006 -0.00005 -0.00114 D92 -3.13846 0.00000 0.00003 0.00002 0.00005 -3.13841 D93 3.12760 -0.00000 -0.00016 -0.00012 -0.00028 3.12733 D94 -0.00977 -0.00000 -0.00014 -0.00004 -0.00018 -0.00994 D95 -0.00270 -0.00000 -0.00005 -0.00003 -0.00007 -0.00277 D96 3.14096 0.00000 -0.00004 0.00003 -0.00001 3.14095 D97 3.13470 -0.00000 -0.00007 -0.00010 -0.00017 3.13453 D98 -0.00483 -0.00000 -0.00006 -0.00005 -0.00011 -0.00493 D99 0.00187 0.00000 0.00003 0.00005 0.00008 0.00195 D100 -3.13988 0.00000 0.00004 0.00002 0.00005 -3.13982 D101 3.14139 0.00000 0.00002 -0.00001 0.00002 3.14141 D102 -0.00035 -0.00000 0.00003 -0.00004 -0.00001 -0.00036 D103 0.00275 0.00000 0.00003 0.00001 0.00004 0.00278 D104 -3.14026 0.00000 0.00006 -0.00002 0.00004 -3.14022 D105 -3.13869 0.00000 0.00002 0.00004 0.00006 -3.13863 D106 0.00149 0.00000 0.00005 0.00002 0.00007 0.00156 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.027131 0.001800 NO RMS Displacement 0.005613 0.001200 NO Predicted change in Energy=-1.550447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.165860 5.314850 7.766801 2 9 0 -0.114856 7.451442 1.238547 3 9 0 2.963176 10.172741 4.840860 4 8 0 2.653859 5.911601 5.050485 5 1 0 1.707313 5.740422 4.975494 6 7 0 4.976202 6.118487 1.582241 7 7 0 4.857825 8.159133 2.557095 8 7 0 4.710275 7.174486 3.486080 9 7 0 1.855043 7.701075 8.784497 10 7 0 -0.076865 9.169247 16.004933 11 6 0 5.017065 7.475221 1.438964 12 6 0 4.773836 5.966328 2.875809 13 6 0 4.391795 7.494276 4.859148 14 6 0 2.874200 7.315371 5.156583 15 6 0 2.030663 8.114397 4.093879 16 6 0 1.280343 7.424964 3.135255 17 6 0 0.609813 8.139314 2.153915 18 6 0 0.609487 9.536347 2.125408 19 6 0 1.389105 10.171783 3.059236 20 6 0 2.102469 9.505397 4.005564 21 6 0 2.511444 7.826800 6.495845 22 6 0 2.169651 7.103973 7.626555 23 6 0 1.743452 5.482927 9.411192 24 6 0 1.627605 6.825832 9.780690 25 6 0 1.267757 7.312430 11.125592 26 6 0 1.202090 6.447114 12.227883 27 6 0 0.856745 6.920817 13.484688 28 6 0 0.569343 8.281576 13.664228 29 6 0 0.636768 9.155691 12.569461 30 6 0 0.983902 8.673410 11.316559 31 6 0 0.212109 8.773625 14.958453 32 1 0 5.172487 7.966777 0.491018 33 1 0 4.663789 5.037473 3.411814 34 1 0 1.257863 6.345491 3.086151 35 1 0 -0.039001 10.056538 1.426720 36 1 0 2.509114 8.901013 6.628045 37 1 0 1.584100 4.611060 10.026626 38 1 0 1.432733 5.394784 12.116753 39 1 0 0.811448 6.246131 14.330392 40 1 0 0.416496 10.206879 12.708071 41 1 0 1.038116 9.345132 10.470113 42 1 0 4.688530 8.524473 5.035984 43 1 0 4.941849 6.829174 5.527374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.237734 0.000000 3 F 5.726775 5.464102 0.000000 4 O 2.823584 4.956588 4.277492 0.000000 5 H 2.860554 4.495850 4.608771 0.964818 0.000000 6 N 6.840515 5.273875 5.577441 4.179091 4.726810 7 N 6.517489 5.192971 3.586070 4.015702 4.650220 8 N 5.315719 5.330102 3.725227 2.875950 3.645912 9 N 2.612735 7.802832 4.784283 4.217009 4.286547 10 N 9.367657 14.866017 11.614017 11.750278 11.687115 11 C 7.268982 5.135888 4.802913 4.590505 5.145001 12 C 5.581018 5.365212 4.983355 3.037518 3.723342 13 C 4.261353 5.781046 3.035698 2.358367 3.208736 14 C 3.364086 4.929906 2.876136 1.424913 1.968472 15 C 4.620184 3.632586 2.379988 2.481084 2.552951 16 C 5.166037 2.354736 3.645724 2.800878 2.531099 17 C 6.473281 1.355069 4.110088 4.186997 3.862706 18 C 7.215861 2.378661 3.649456 5.086681 4.872090 19 C 6.808400 3.602370 2.377369 4.869684 4.838415 20 C 5.631306 4.097761 1.372547 3.783023 3.907934 21 C 2.836309 5.888763 2.906283 2.403608 2.703898 22 C 1.794615 6.793111 4.219848 2.879643 3.016811 23 C 1.706077 8.609325 6.661082 4.475306 4.443312 24 C 2.574594 8.740467 6.114530 4.925835 4.926903 25 C 4.009786 9.984218 7.110111 6.386745 6.363027 26 C 4.702353 11.113439 8.458714 7.342305 7.304232 27 C 6.081706 12.296079 9.472478 8.682391 8.632681 28 C 6.791905 12.472161 9.335886 9.173797 9.123954 29 C 6.336854 11.482988 8.134976 8.433728 8.395145 30 C 5.027696 10.211112 6.935431 7.048405 7.023876 31 C 8.215846 13.787346 10.577882 10.598167 10.540181 32 H 8.307198 5.364733 5.354293 5.599641 6.088893 33 H 5.028171 5.778043 5.595108 2.736634 3.417599 34 H 4.878029 2.553649 4.542570 2.448607 2.034142 35 H 8.218373 2.612985 4.547848 6.128921 5.854252 36 H 3.778247 6.167104 2.239977 3.383228 3.655563 37 H 2.437329 9.390663 7.728281 5.253357 5.177313 38 H 4.412023 11.178562 8.837972 7.189603 7.154889 39 H 6.766272 13.179804 10.492827 9.466945 9.411292 40 H 7.169963 11.807826 8.269205 9.060564 9.022648 41 H 4.982256 9.494062 6.006604 6.616050 6.605497 42 H 4.911507 6.216465 2.394098 3.311676 4.079492 43 H 3.874832 6.659694 3.945363 2.510829 3.457192 6 7 8 9 10 6 N 0.000000 7 N 2.264639 0.000000 8 N 2.193275 1.361732 0.000000 9 N 8.007416 6.928712 6.041761 0.000000 10 N 15.583795 14.360218 13.550553 7.617250 0.000000 11 C 1.364890 1.320344 2.091708 8.000390 15.523701 12 C 1.318113 2.217437 1.355034 6.814785 14.358339 13 C 3.601729 2.441038 1.445342 4.678273 12.124478 14 C 4.315885 3.376987 2.486282 3.788035 11.394400 15 C 4.355247 3.218160 2.903992 4.712067 12.141977 16 C 4.216409 3.697520 3.456913 5.685108 13.058068 17 C 4.845193 4.267148 4.418069 6.760715 13.906222 18 C 5.571804 4.486808 4.924051 7.018768 13.901333 19 C 5.610524 4.041649 4.494013 6.253008 13.066951 20 C 5.059842 3.391531 3.536052 5.114195 12.200301 21 C 5.756463 4.596705 3.784053 2.384240 9.946068 22 C 6.736590 5.834301 4.858320 1.340276 8.916805 23 C 8.493943 7.989996 6.838886 2.307679 7.770453 24 C 8.884144 8.024484 7.017587 1.345429 6.865713 25 C 10.307939 9.328699 8.380459 2.444724 5.391081 26 C 11.299629 10.479482 9.447516 3.722321 4.828234 27 C 12.620694 11.702751 10.718499 4.867977 3.504097 28 C 13.041233 11.906909 11.043897 5.079545 2.585429 29 C 12.197307 10.911367 10.150194 4.233917 3.508835 30 C 10.826959 9.591661 8.800513 2.848799 4.832384 31 C 14.445393 13.257223 12.426025 6.478219 1.155484 32 H 2.155335 2.098735 3.132373 8.936321 16.422034 33 H 2.147913 3.242369 2.138809 6.621900 14.075937 34 H 4.017377 4.065578 3.572999 5.887732 13.290976 35 H 6.378455 5.371853 5.924762 7.954401 14.605240 36 H 6.268103 4.758095 4.206893 2.553026 9.730635 37 H 9.224225 8.893817 7.689139 3.341330 7.699093 38 H 11.138037 10.524255 9.402029 4.074464 5.625247 39 H 13.411816 12.595367 11.561220 5.827770 3.483934 40 H 12.699998 11.267696 10.614945 4.872669 3.491330 41 H 10.242755 8.866376 8.183714 2.492307 5.648748 42 H 4.218989 2.511379 2.055515 4.770532 11.976751 43 H 4.008782 3.255520 2.083207 4.571371 11.850851 11 12 13 14 15 11 C 0.000000 12 C 2.097723 0.000000 13 C 3.476922 2.532630 0.000000 14 C 4.293962 3.260439 1.556782 0.000000 15 C 4.046692 3.690920 2.558346 1.574591 0.000000 16 C 4.104025 3.794657 3.557773 2.576462 1.399021 17 C 4.513983 4.752061 4.694438 3.849980 2.404765 18 C 4.913878 5.536239 5.094040 4.387446 2.813639 19 C 4.801960 5.401472 4.407366 3.842324 2.390590 20 C 4.382229 4.575758 3.164527 2.591645 1.395650 21 C 5.654537 4.656654 2.514969 1.478774 2.466435 22 C 6.821427 5.535847 3.570546 2.577177 3.676965 23 C 8.845461 7.219981 5.637406 4.768453 5.939776 24 C 9.027432 7.636419 5.684113 4.814147 5.844884 25 C 10.388193 9.064408 7.004355 6.181402 7.118297 26 C 11.489639 10.022465 8.097470 7.317999 8.344362 27 C 12.755983 11.349140 9.339453 8.578062 9.538869 28 C 13.034167 11.807968 9.631221 8.867127 9.682716 29 C 12.078863 11.011551 8.735528 7.958872 8.652325 30 C 10.736337 9.640443 7.396096 6.585044 7.319516 31 C 14.406597 13.216677 11.004656 10.261086 11.035429 32 H 1.079067 3.138144 4.462432 5.241560 4.782620 33 H 3.155876 1.078046 2.864374 3.381667 4.106827 34 H 4.256890 3.542608 3.779518 2.799983 2.177559 35 H 5.676897 6.480207 6.162687 5.469242 3.894761 36 H 5.937109 5.274525 2.941495 2.193798 2.696234 37 H 9.681766 7.946404 6.549726 5.717952 6.904366 38 H 11.453856 9.843001 8.113984 7.362775 8.492368 39 H 13.615682 12.123790 10.202020 9.463456 10.476789 40 H 12.474773 11.560366 9.206889 8.451396 9.010456 41 H 10.044414 9.112924 6.793803 5.977017 6.569339 42 H 3.761305 3.349289 1.086567 2.183635 2.849558 43 H 4.139823 2.793480 1.091534 2.156165 3.490231 16 17 18 19 20 16 C 0.000000 17 C 1.386699 0.000000 18 C 2.434703 1.397325 0.000000 19 C 2.750023 2.357506 1.372450 0.000000 20 C 2.400320 2.742774 2.401029 1.359593 0.000000 21 C 3.601479 4.750392 5.063666 4.309161 3.030915 22 C 4.589736 5.784014 6.213951 5.557078 4.345449 23 C 6.585845 7.810864 8.414199 7.903055 6.747590 24 C 6.681419 7.805692 8.184547 7.512004 6.384171 25 C 7.991139 9.033693 9.294216 8.559014 7.496709 26 C 9.145392 10.232261 10.580858 9.898092 8.818747 27 C 10.370360 11.398778 11.659134 10.933538 9.903821 28 C 10.587661 11.511263 11.606913 10.803275 9.855861 29 C 9.613212 10.465054 10.451023 9.593895 8.695453 30 C 8.281318 9.185818 9.239162 8.401946 7.442717 31 C 11.947720 12.826407 12.861831 12.038751 11.138883 32 H 4.736490 4.859319 5.094678 5.076591 4.913695 33 H 4.150218 5.257228 6.191291 6.099919 5.184135 34 H 1.080823 2.122930 3.394847 3.828637 3.397601 35 H 3.403666 2.150703 1.085956 2.172068 3.397071 36 H 3.985999 4.919896 4.928081 3.950402 2.721773 37 H 7.449920 8.682015 9.361494 8.916512 7.776659 38 H 9.209352 10.366667 10.846993 10.240129 9.117953 39 H 11.266792 12.324423 12.642308 11.949200 10.903743 40 H 10.006202 10.756505 10.605641 9.697794 8.892030 41 H 7.585899 8.414071 8.357894 7.465095 6.553543 42 H 4.054310 5.009052 5.112136 4.184180 2.951557 43 H 4.414049 5.644752 6.137713 5.466876 4.188097 21 22 23 24 25 21 C 0.000000 22 C 1.384849 0.000000 23 C 3.818743 2.448339 0.000000 24 C 3.545887 2.238632 1.397621 0.000000 25 C 4.821399 3.619409 2.551966 1.474797 0.000000 26 C 6.039387 4.747616 3.025968 2.512617 1.402900 27 C 7.238976 6.006247 4.409893 3.784554 2.426444 28 C 7.440719 6.356196 5.224872 4.280301 2.805655 29 C 6.493780 5.567010 4.968763 3.766596 2.424978 30 C 5.127321 4.181538 3.792957 2.487326 1.403321 31 C 8.820383 7.770227 6.629164 5.710232 4.235600 32 H 6.569527 7.789566 9.874071 10.008294 11.347654 33 H 4.682326 5.315561 6.687251 7.278683 8.729881 34 H 3.923233 4.692753 6.402028 6.721926 8.097387 35 H 6.096928 7.213442 9.372665 9.110645 10.163949 36 H 1.082320 2.083653 4.473863 3.875900 4.928741 37 H 4.864911 3.509676 1.079029 2.228810 2.933462 38 H 6.218756 4.860684 2.724771 2.746464 2.164944 39 H 8.171207 6.893623 5.064548 4.658536 3.408219 40 H 6.974621 6.206721 5.911509 4.633338 3.406864 41 H 4.502315 3.793282 4.066380 2.677625 2.148085 42 H 2.712497 3.882477 6.088261 5.896344 7.089009 43 H 2.800010 3.488145 5.208278 5.392116 6.713607 26 27 28 29 30 26 C 0.000000 27 C 1.386801 0.000000 28 C 2.414272 1.402320 0.000000 29 C 2.787948 2.425014 1.402547 0.000000 30 C 2.415473 2.790795 2.415977 1.386673 0.000000 31 C 3.721388 2.453658 1.429946 2.456337 3.724124 32 H 12.483085 13.731538 13.957847 12.956660 11.629097 33 H 9.575673 10.931760 11.506550 10.818462 9.447041 34 H 9.142467 10.422163 10.775816 9.910407 8.557680 35 H 11.455714 12.491186 12.380516 11.199503 10.038341 36 H 6.252049 7.325644 7.324908 6.234658 4.935609 37 H 2.891809 4.221637 5.266362 5.293120 4.304283 38 H 1.083026 2.128799 3.387284 3.870779 3.404577 39 H 2.147915 1.082805 2.155325 3.405427 3.873579 40 H 3.870862 3.405166 2.155084 1.082926 2.147040 41 H 3.393398 3.872708 3.399010 2.145747 1.081952 42 H 8.257971 9.414611 9.564167 8.577207 7.293289 43 H 7.683006 8.945128 9.350757 8.575394 7.251290 31 32 33 34 35 31 C 0.000000 32 H 15.315450 0.000000 33 H 12.926761 4.167811 0.000000 34 H 12.163100 4.968658 3.662963 0.000000 35 H 13.594731 5.692297 7.158760 4.267017 0.000000 36 H 8.642230 6.754958 5.469343 4.543274 5.906092 37 H 6.597896 10.726843 7.309038 7.161346 10.307574 38 H 4.580584 12.480329 9.292112 9.082192 11.754776 39 H 2.672432 14.611898 11.641165 11.253538 13.481366 40 H 2.675857 13.300146 11.453499 10.401902 11.291544 41 H 4.599359 10.889225 9.028899 7.973019 9.135056 42 H 10.888333 4.604558 3.846779 4.507692 6.141951 43 H 10.728307 5.168387 2.786235 4.445815 7.213883 36 37 38 39 40 36 H 0.000000 37 H 5.550648 0.000000 38 H 6.601375 2.237357 0.000000 39 H 8.322056 4.668282 2.451731 0.000000 40 H 6.561330 6.314003 4.953650 4.298306 0.000000 41 H 4.137942 4.786044 4.297953 4.955496 2.477393 42 H 2.725123 7.061075 8.398360 10.325145 8.941011 43 H 3.379673 6.036370 7.602057 9.741318 9.135103 41 42 43 41 H 0.000000 42 H 6.597633 0.000000 43 H 6.782318 1.783164 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): 0.3302456 0.0573906 0.0543946 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 2799.5801763210 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.5320547098 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.31D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.10D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25339.chk" B after Tr= -0.004090 0.002693 -0.001845 Rot= 1.000000 -0.000044 0.000031 0.000180 Ang= -0.02 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. SCF Done: E(RB3LYP) = -1755.14627816 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0033 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 0.000002075 -0.000040053 -0.000031457 2 9 0.000003986 -0.000006302 -0.000007222 3 9 -0.000016124 0.000055164 -0.000003083 4 8 -0.000064060 -0.000044196 -0.000022719 5 1 0.000030862 0.000019344 0.000048331 6 7 -0.000022819 -0.000062220 -0.000010731 7 7 0.000041354 0.000061783 -0.000046238 8 7 -0.000095312 -0.000099629 -0.000041661 9 7 0.000018127 0.000020194 -0.000001983 10 7 0.000004619 0.000002015 -0.000009062 11 6 -0.000007597 0.000056986 0.000012835 12 6 0.000136519 0.000017895 0.000035366 13 6 0.000052887 0.000031488 0.000040727 14 6 -0.000063234 0.000024044 -0.000126252 15 6 0.000061655 -0.000088477 0.000057932 16 6 -0.000026460 -0.000008893 0.000010203 17 6 0.000005356 0.000033963 0.000017600 18 6 -0.000021201 -0.000015023 -0.000059788 19 6 -0.000004412 0.000005031 0.000053483 20 6 0.000018839 0.000013621 -0.000068384 21 6 -0.000060092 0.000068065 0.000085923 22 6 0.000059790 -0.000011633 -0.000016903 23 6 -0.000035985 -0.000015931 0.000027953 24 6 0.000017435 0.000002743 0.000032514 25 6 -0.000004468 0.000004976 -0.000016145 26 6 0.000019142 -0.000036340 0.000003870 27 6 -0.000006917 -0.000010825 0.000027742 28 6 0.000004830 0.000001820 -0.000003995 29 6 -0.000004696 0.000021903 0.000005953 30 6 -0.000015963 0.000004511 -0.000022967 31 6 -0.000005722 -0.000012495 -0.000002257 32 1 0.000000671 -0.000008300 0.000018360 33 1 -0.000049210 0.000022453 -0.000012731 34 1 0.000015085 0.000025389 0.000019438 35 1 0.000015187 -0.000011543 0.000017012 36 1 -0.000033327 -0.000035057 -0.000005668 37 1 -0.000006611 0.000017444 -0.000006157 38 1 0.000005316 0.000028113 -0.000002432 39 1 0.000001982 0.000013959 -0.000014243 40 1 0.000002834 -0.000019249 -0.000001831 41 1 0.000001155 -0.000007252 0.000012245 42 1 0.000017342 -0.000013701 0.000009627 43 1 0.000007163 -0.000005786 -0.000003206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136519 RMS 0.000036075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133887 RMS 0.000024352 Search for a local minimum. Step number 8 out of a maximum of 200 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 2 3 1 4 5 6 7 8 DE= -2.10D-06 DEPred=-1.55D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 2.1213D-01 4.8517D-02 Trust test= 1.35D+00 RLast= 1.62D-02 DXMaxT set to 1.26D-01 ITU= 1 1 1 1 0 -1 -1 0 Eigenvalues --- 0.00239 0.00411 0.00956 0.00998 0.01082 Eigenvalues --- 0.01122 0.01364 0.01470 0.01501 0.01519 Eigenvalues --- 0.01691 0.01701 0.01754 0.01772 0.01918 Eigenvalues --- 0.01979 0.02047 0.02055 0.02115 0.02118 Eigenvalues --- 0.02122 0.02156 0.02158 0.02188 0.02191 Eigenvalues --- 0.02192 0.02205 0.02223 0.02263 0.02281 Eigenvalues --- 0.02289 0.02325 0.02456 0.02512 0.02536 Eigenvalues --- 0.03537 0.04348 0.05235 0.05642 0.06852 Eigenvalues --- 0.07598 0.08201 0.09446 0.12797 0.15704 Eigenvalues --- 0.15864 0.15982 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16030 0.16073 Eigenvalues --- 0.16731 0.21319 0.22000 0.22254 0.22962 Eigenvalues --- 0.23152 0.23392 0.23444 0.23677 0.24010 Eigenvalues --- 0.24086 0.24500 0.24687 0.24888 0.24964 Eigenvalues --- 0.24999 0.25000 0.25013 0.25047 0.25339 Eigenvalues --- 0.25427 0.26554 0.27118 0.31479 0.34167 Eigenvalues --- 0.34398 0.34641 0.35097 0.35179 0.35193 Eigenvalues --- 0.35514 0.35543 0.35569 0.35669 0.35704 Eigenvalues --- 0.35778 0.36021 0.36057 0.36180 0.38106 Eigenvalues --- 0.40138 0.40981 0.41456 0.42153 0.42371 Eigenvalues --- 0.43545 0.43977 0.44945 0.45154 0.45169 Eigenvalues --- 0.46166 0.46420 0.46718 0.47885 0.48245 Eigenvalues --- 0.49416 0.49984 0.50161 0.51014 0.52197 Eigenvalues --- 0.52648 0.53876 0.53971 0.54326 0.55328 Eigenvalues --- 0.58158 0.61739 1.30726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.33201570D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.33905 -0.94011 -0.27639 -0.14495 0.02240 Iteration 1 RMS(Cart)= 0.01036175 RMS(Int)= 0.00002809 Iteration 2 RMS(Cart)= 0.00004962 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39133 0.00003 0.00012 0.00013 0.00025 3.39158 R2 3.22402 0.00003 0.00020 0.00004 0.00024 3.22425 R3 2.56071 0.00001 -0.00007 0.00003 -0.00004 2.56067 R4 2.59374 0.00002 0.00003 -0.00001 0.00002 2.59376 R5 1.82324 -0.00004 0.00013 -0.00008 0.00005 1.82329 R6 2.69270 0.00003 -0.00030 0.00024 -0.00006 2.69263 R7 2.57927 0.00005 0.00004 0.00012 0.00015 2.57942 R8 2.49087 -0.00000 -0.00022 0.00004 -0.00019 2.49069 R9 2.57330 0.00006 0.00039 0.00002 0.00040 2.57370 R10 2.49509 -0.00002 -0.00023 0.00002 -0.00021 2.49488 R11 2.56064 -0.00003 0.00025 -0.00014 0.00011 2.56075 R12 2.73130 0.00005 -0.00044 0.00030 -0.00014 2.73116 R13 2.53275 0.00001 -0.00025 0.00009 -0.00016 2.53259 R14 2.54249 0.00001 0.00024 -0.00006 0.00018 2.54267 R15 2.18355 -0.00001 0.00000 -0.00001 -0.00000 2.18354 R16 2.03914 -0.00002 0.00004 -0.00007 -0.00003 2.03912 R17 2.03721 -0.00002 0.00002 -0.00005 -0.00003 2.03718 R18 2.94189 0.00008 -0.00048 0.00053 0.00004 2.94193 R19 2.05331 -0.00001 0.00018 -0.00007 0.00012 2.05343 R20 2.06270 0.00001 0.00003 0.00002 0.00005 2.06275 R21 2.97554 -0.00005 0.00030 -0.00045 -0.00015 2.97539 R22 2.79448 0.00006 0.00008 0.00018 0.00026 2.79474 R23 2.64377 -0.00002 -0.00031 0.00008 -0.00023 2.64353 R24 2.63740 0.00008 -0.00011 0.00013 0.00002 2.63741 R25 2.62048 -0.00000 0.00012 -0.00002 0.00010 2.62058 R26 2.04246 -0.00003 -0.00002 -0.00008 -0.00010 2.04236 R27 2.64056 -0.00003 -0.00010 -0.00001 -0.00012 2.64044 R28 2.59355 0.00002 -0.00003 0.00005 0.00002 2.59358 R29 2.05216 -0.00003 0.00002 -0.00007 -0.00005 2.05211 R30 2.56926 -0.00001 -0.00008 -0.00001 -0.00009 2.56917 R31 2.61699 -0.00001 0.00032 -0.00010 0.00022 2.61721 R32 2.04529 -0.00004 -0.00006 -0.00004 -0.00011 2.04518 R33 2.64112 0.00000 -0.00026 0.00008 -0.00018 2.64094 R34 2.03907 -0.00002 0.00006 -0.00006 -0.00001 2.03906 R35 2.78696 -0.00002 -0.00009 -0.00004 -0.00012 2.78684 R36 2.65110 0.00001 -0.00007 0.00005 -0.00003 2.65107 R37 2.65189 -0.00000 -0.00003 -0.00000 -0.00003 2.65186 R38 2.62067 0.00000 -0.00002 0.00002 -0.00000 2.62067 R39 2.04662 -0.00003 0.00008 -0.00009 -0.00001 2.04661 R40 2.65000 -0.00000 0.00000 -0.00001 -0.00001 2.64999 R41 2.04621 -0.00002 0.00003 -0.00006 -0.00003 2.04618 R42 2.65043 0.00000 0.00003 -0.00000 0.00002 2.65045 R43 2.70221 -0.00001 -0.00004 -0.00001 -0.00006 2.70215 R44 2.62043 -0.00000 -0.00003 0.00002 -0.00001 2.62042 R45 2.04643 -0.00002 0.00003 -0.00006 -0.00003 2.04641 R46 2.04459 -0.00001 0.00003 -0.00004 -0.00001 2.04458 A1 1.54843 -0.00001 0.00002 -0.00008 -0.00006 1.54837 A2 1.90952 -0.00003 -0.00032 -0.00009 -0.00041 1.90910 A3 1.79503 -0.00001 0.00014 -0.00012 0.00001 1.79505 A4 1.78877 -0.00002 0.00027 -0.00026 0.00001 1.78878 A5 1.90962 0.00001 -0.00041 0.00025 -0.00017 1.90945 A6 2.10829 -0.00001 -0.00059 0.00016 -0.00043 2.10786 A7 2.25940 0.00001 0.00061 -0.00012 0.00048 2.25988 A8 1.97095 -0.00001 -0.00003 -0.00002 -0.00005 1.97091 A9 2.00686 0.00001 -0.00014 0.00019 0.00005 2.00691 A10 2.15238 -0.00001 0.00000 -0.00006 -0.00006 2.15231 A11 2.12393 -0.00001 0.00014 -0.00012 0.00002 2.12395 A12 1.92438 0.00001 0.00013 -0.00003 0.00010 1.92449 A13 2.21815 -0.00000 -0.00047 0.00016 -0.00031 2.21784 A14 2.14064 -0.00001 0.00034 -0.00014 0.00020 2.14084 A15 1.95075 0.00006 -0.00019 0.00067 0.00048 1.95123 A16 1.87991 -0.00002 0.00018 -0.00016 0.00001 1.87992 A17 1.91317 -0.00002 0.00028 -0.00028 0.00001 1.91317 A18 1.92206 0.00000 -0.00018 0.00015 -0.00003 1.92203 A19 1.87995 -0.00002 0.00032 -0.00033 -0.00001 1.87994 A20 1.91821 0.00000 -0.00043 -0.00005 -0.00048 1.91773 A21 1.82320 0.00003 -0.00015 0.00025 0.00011 1.82331 A22 1.94639 -0.00002 -0.00044 0.00019 -0.00025 1.94614 A23 1.95004 -0.00004 0.00014 -0.00041 -0.00027 1.94976 A24 1.91237 0.00001 -0.00065 0.00045 -0.00019 1.91218 A25 1.95241 -0.00003 -0.00037 -0.00024 -0.00061 1.95181 A26 1.88002 0.00005 0.00136 -0.00021 0.00115 1.88117 A27 2.09405 -0.00010 -0.00026 -0.00001 -0.00027 2.09378 A28 2.11871 0.00013 -0.00026 0.00030 0.00004 2.11874 A29 2.06620 -0.00004 0.00043 -0.00024 0.00019 2.06639 A30 2.08332 0.00003 -0.00013 0.00012 -0.00002 2.08331 A31 2.13467 -0.00004 -0.00067 -0.00001 -0.00068 2.13399 A32 2.06269 0.00001 0.00081 -0.00013 0.00068 2.06336 A33 2.06592 -0.00001 0.00015 -0.00007 0.00008 2.06599 A34 2.08704 -0.00000 -0.00010 0.00002 -0.00007 2.08697 A35 2.12891 0.00001 -0.00004 0.00005 0.00001 2.12893 A36 2.03631 -0.00002 -0.00011 -0.00007 -0.00017 2.03614 A37 2.08539 0.00001 0.00022 -0.00001 0.00022 2.08561 A38 2.15940 0.00001 -0.00005 0.00003 -0.00002 2.15938 A39 2.14684 0.00002 0.00033 -0.00001 0.00033 2.14717 A40 2.06956 0.00007 0.00012 0.00013 0.00025 2.06981 A41 2.11100 -0.00007 0.00023 -0.00014 0.00010 2.11109 A42 2.10082 -0.00001 -0.00047 0.00014 -0.00034 2.10048 A43 2.23888 -0.00008 -0.00041 -0.00015 -0.00056 2.23832 A44 2.04250 0.00005 0.00079 -0.00010 0.00070 2.04320 A45 2.00180 0.00003 -0.00038 0.00025 -0.00014 2.00166 A46 1.95641 0.00001 -0.00001 0.00004 0.00003 1.95644 A47 2.19529 0.00000 -0.00027 0.00015 -0.00012 2.19517 A48 2.13035 -0.00001 0.00021 -0.00016 0.00005 2.13041 A49 1.94981 0.00000 -0.00011 0.00007 -0.00004 1.94976 A50 2.10215 0.00001 -0.00008 0.00005 -0.00003 2.10211 A51 2.23109 -0.00001 0.00018 -0.00011 0.00007 2.23115 A52 1.99907 0.00001 0.00013 -0.00002 0.00011 1.99918 A53 2.09650 0.00001 0.00001 0.00002 0.00004 2.09654 A54 2.18749 -0.00002 -0.00014 -0.00001 -0.00016 2.18733 A55 2.12284 -0.00002 -0.00018 -0.00000 -0.00019 2.12265 A56 2.08683 0.00001 0.00014 -0.00002 0.00012 2.08695 A57 2.07351 0.00001 0.00005 0.00002 0.00007 2.07358 A58 2.10952 -0.00000 -0.00002 -0.00000 -0.00003 2.10949 A59 2.10451 -0.00001 -0.00010 -0.00002 -0.00013 2.10438 A60 2.06908 0.00001 0.00012 0.00003 0.00015 2.06923 A61 2.09269 -0.00001 0.00003 -0.00004 -0.00001 2.09268 A62 2.10064 0.00001 -0.00010 0.00006 -0.00004 2.10061 A63 2.08985 0.00000 0.00007 -0.00002 0.00005 2.08989 A64 2.08860 0.00001 -0.00006 0.00006 0.00000 2.08860 A65 2.09553 -0.00001 0.00003 -0.00004 -0.00001 2.09552 A66 2.09905 -0.00000 0.00003 -0.00002 0.00001 2.09906 A67 2.09501 -0.00000 0.00004 -0.00002 0.00003 2.09503 A68 2.08896 0.00000 0.00006 -0.00003 0.00003 2.08899 A69 2.09922 0.00000 -0.00010 0.00004 -0.00006 2.09916 A70 2.10702 -0.00001 -0.00004 -0.00002 -0.00006 2.10696 A71 2.07775 0.00001 0.00011 -0.00001 0.00010 2.07785 A72 2.09841 0.00000 -0.00007 0.00003 -0.00004 2.09838 A73 3.13982 0.00001 -0.00022 0.00104 0.00082 3.14064 A74 3.14103 0.00001 -0.00025 0.00067 0.00042 3.14145 D1 -0.00671 0.00000 -0.00058 0.00035 -0.00023 -0.00694 D2 3.08437 0.00000 -0.00199 0.00103 -0.00096 3.08341 D3 -0.00179 -0.00000 0.00058 -0.00062 -0.00004 -0.00183 D4 3.12288 -0.00000 -0.00041 -0.00027 -0.00068 3.12220 D5 -2.86637 -0.00005 -0.00784 -0.00047 -0.00831 -2.87468 D6 -0.80226 -0.00002 -0.00892 0.00032 -0.00860 -0.81086 D7 1.30290 -0.00001 -0.00738 -0.00011 -0.00749 1.29540 D8 0.00368 -0.00001 0.00076 -0.00144 -0.00067 0.00300 D9 3.13952 -0.00001 0.00093 -0.00098 -0.00005 3.13947 D10 -0.01110 0.00002 -0.00101 0.00163 0.00062 -0.01049 D11 3.12519 -0.00003 0.00122 -0.00101 0.00021 3.12540 D12 -0.01173 0.00002 -0.00045 0.00044 -0.00001 -0.01174 D13 -3.04758 -0.00001 0.00317 -0.00212 0.00105 -3.04653 D14 0.00502 -0.00000 -0.00020 0.00063 0.00043 0.00545 D15 -3.13093 -0.00000 -0.00036 0.00018 -0.00018 -3.13111 D16 0.01508 -0.00002 0.00097 -0.00138 -0.00041 0.01468 D17 -3.12149 0.00002 -0.00114 0.00112 -0.00002 -3.12151 D18 3.03899 0.00000 -0.00317 0.00150 -0.00167 3.03732 D19 -0.09758 0.00004 -0.00527 0.00399 -0.00128 -0.09886 D20 1.73345 0.00003 -0.00089 0.00192 0.00103 1.73448 D21 -0.38008 0.00000 -0.00067 0.00143 0.00076 -0.37932 D22 -2.46669 0.00003 -0.00042 0.00174 0.00133 -2.46536 D23 -1.27887 0.00000 0.00363 -0.00124 0.00239 -1.27648 D24 2.89079 -0.00003 0.00385 -0.00173 0.00213 2.89291 D25 0.80418 -0.00000 0.00410 -0.00141 0.00269 0.80687 D26 0.01375 0.00000 0.00041 0.00003 0.00044 0.01420 D27 -3.07949 -0.00000 0.00178 -0.00064 0.00115 -3.07834 D28 -0.01554 -0.00001 0.00004 -0.00052 -0.00049 -0.01603 D29 -3.14092 -0.00000 0.00032 -0.00009 0.00022 -3.14070 D30 1.17433 0.00001 0.00036 0.00026 0.00062 1.17496 D31 -0.91285 0.00002 0.00128 -0.00032 0.00096 -0.91190 D32 -2.99651 -0.00003 0.00024 -0.00021 0.00003 -2.99648 D33 -3.01996 0.00003 0.00034 0.00059 0.00093 -3.01903 D34 1.17604 0.00003 0.00126 0.00001 0.00127 1.17730 D35 -0.90762 -0.00002 0.00022 0.00012 0.00034 -0.90728 D36 -0.92822 0.00002 -0.00008 0.00042 0.00033 -0.92789 D37 -3.01541 0.00002 0.00083 -0.00017 0.00067 -3.01474 D38 1.18412 -0.00003 -0.00021 -0.00005 -0.00026 1.18386 D39 -0.08737 -0.00002 -0.00082 0.00042 -0.00040 -0.08777 D40 -3.12868 -0.00002 0.00032 -0.00022 0.00010 -3.12858 D41 1.92248 0.00001 -0.00165 0.00112 -0.00053 1.92195 D42 -1.11883 0.00001 -0.00050 0.00047 -0.00003 -1.11886 D43 -2.23306 0.00002 -0.00164 0.00096 -0.00068 -2.23374 D44 1.00882 0.00002 -0.00050 0.00032 -0.00018 1.00864 D45 0.15109 0.00003 0.00777 0.00104 0.00881 0.15991 D46 -2.99247 0.00002 0.00552 0.00080 0.00632 -2.98615 D47 -1.88602 0.00004 0.00810 0.00115 0.00925 -1.87677 D48 1.25360 0.00003 0.00586 0.00090 0.00676 1.26036 D49 2.29455 0.00001 0.00823 0.00087 0.00911 2.30365 D50 -0.84902 -0.00000 0.00599 0.00063 0.00661 -0.84241 D51 -3.07119 -0.00000 0.00027 0.00006 0.00033 -3.07085 D52 -0.00697 -0.00001 0.00042 -0.00037 0.00005 -0.00692 D53 -0.02689 0.00001 -0.00087 0.00071 -0.00016 -0.02705 D54 3.03733 0.00000 -0.00073 0.00029 -0.00044 3.03689 D55 0.03668 -0.00002 0.00091 -0.00142 -0.00051 0.03617 D56 3.11432 -0.00000 -0.00122 0.00089 -0.00033 3.11398 D57 -3.00618 -0.00001 0.00207 -0.00207 0.00001 -3.00617 D58 0.07145 0.00000 -0.00006 0.00024 0.00018 0.07164 D59 -3.13742 -0.00001 0.00054 -0.00071 -0.00017 -3.13760 D60 -0.05125 -0.00001 0.00093 -0.00072 0.00020 -0.05104 D61 0.07836 -0.00000 0.00047 -0.00031 0.00016 0.07851 D62 -3.11865 -0.00000 0.00085 -0.00032 0.00053 -3.11812 D63 -3.11499 -0.00000 0.00034 -0.00024 0.00010 -3.11489 D64 0.09334 0.00001 -0.00074 0.00051 -0.00023 0.09312 D65 0.08267 -0.00000 -0.00006 -0.00023 -0.00029 0.08238 D66 -2.99218 0.00000 -0.00114 0.00053 -0.00061 -2.99279 D67 -0.03722 0.00002 -0.00091 0.00124 0.00033 -0.03689 D68 3.03451 0.00001 0.00023 0.00045 0.00068 3.03519 D69 3.03674 0.00000 -0.00120 0.00110 -0.00010 3.03664 D70 -0.03937 -0.00002 0.00100 -0.00128 -0.00028 -0.03965 D71 0.06009 -0.00002 -0.00106 -0.00100 -0.00206 0.05803 D72 -3.13674 -0.00002 -0.00261 -0.00025 -0.00286 -3.13960 D73 -3.07957 -0.00001 0.00115 -0.00076 0.00038 -3.07919 D74 0.00679 -0.00001 -0.00041 -0.00001 -0.00042 0.00637 D75 0.01013 0.00001 -0.00049 0.00080 0.00030 0.01043 D76 3.13453 0.00000 -0.00079 0.00034 -0.00045 3.13408 D77 -3.11299 0.00001 0.00059 0.00041 0.00100 -3.11199 D78 0.01141 0.00000 0.00030 -0.00005 0.00025 0.01166 D79 -2.98757 0.00002 0.00593 0.00106 0.00700 -2.98057 D80 0.15281 0.00002 0.00597 0.00103 0.00700 0.15981 D81 0.17210 0.00003 0.00625 0.00154 0.00779 0.17989 D82 -2.97071 0.00003 0.00628 0.00151 0.00779 -2.96292 D83 -3.13703 0.00000 0.00030 0.00002 0.00032 -3.13671 D84 0.01796 0.00001 0.00071 0.00013 0.00084 0.01880 D85 0.00577 0.00000 0.00026 0.00005 0.00031 0.00609 D86 -3.12243 0.00001 0.00068 0.00016 0.00084 -3.12159 D87 3.13618 -0.00000 -0.00029 -0.00003 -0.00033 3.13585 D88 -0.00402 -0.00000 -0.00032 -0.00001 -0.00033 -0.00435 D89 -0.00660 -0.00000 -0.00026 -0.00007 -0.00033 -0.00692 D90 3.13639 -0.00000 -0.00029 -0.00004 -0.00033 3.13606 D91 -0.00114 -0.00000 -0.00007 0.00000 -0.00007 -0.00120 D92 -3.13841 0.00000 0.00008 0.00004 0.00012 -3.13829 D93 3.12733 -0.00000 -0.00047 -0.00011 -0.00058 3.12675 D94 -0.00994 -0.00000 -0.00032 -0.00007 -0.00040 -0.01034 D95 -0.00277 -0.00000 -0.00014 -0.00004 -0.00018 -0.00295 D96 3.14095 -0.00000 -0.00004 -0.00004 -0.00008 3.14087 D97 3.13453 -0.00000 -0.00028 -0.00008 -0.00036 3.13417 D98 -0.00493 -0.00000 -0.00019 -0.00008 -0.00027 -0.00520 D99 0.00195 0.00000 0.00014 0.00003 0.00016 0.00212 D100 -3.13982 0.00000 0.00009 0.00003 0.00012 -3.13970 D101 3.14141 0.00000 0.00004 0.00003 0.00007 3.14148 D102 -0.00036 0.00000 0.00000 0.00003 0.00003 -0.00033 D103 0.00278 0.00000 0.00006 0.00003 0.00009 0.00287 D104 -3.14022 0.00000 0.00009 0.00000 0.00010 -3.14012 D105 -3.13863 0.00000 0.00011 0.00003 0.00013 -3.13849 D106 0.00156 0.00000 0.00013 0.00001 0.00014 0.00170 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.053004 0.001800 NO RMS Displacement 0.010362 0.001200 NO Predicted change in Energy=-1.635766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.166951 5.315534 7.767700 2 9 0 -0.107255 7.457964 1.226146 3 9 0 2.963673 10.173096 4.839327 4 8 0 2.641933 5.912653 5.048901 5 1 0 1.694546 5.744121 4.978362 6 7 0 4.974464 6.116092 1.586476 7 7 0 4.862550 8.155925 2.563816 8 7 0 4.707727 7.170521 3.491126 9 7 0 1.849770 7.701483 8.784269 10 7 0 -0.073009 9.166954 16.007697 11 6 0 5.022270 7.472905 1.445341 12 6 0 4.767898 5.962979 2.879168 13 6 0 4.385098 7.490369 4.863132 14 6 0 2.866010 7.315754 5.155575 15 6 0 2.028524 8.116703 4.089656 16 6 0 1.280277 7.428752 3.128529 17 6 0 0.615429 8.144350 2.144165 18 6 0 0.619002 9.541298 2.114803 19 6 0 1.396560 10.175002 3.051540 20 6 0 2.104560 9.507467 4.001011 21 6 0 2.501244 7.827868 6.494180 22 6 0 2.163868 7.104685 7.626132 23 6 0 1.748071 5.483394 9.413144 24 6 0 1.628355 6.826088 9.781814 25 6 0 1.269644 7.312252 11.127105 26 6 0 1.218365 6.448908 12.231686 27 6 0 0.873527 6.921846 13.488918 28 6 0 0.572211 8.279840 13.666544 29 6 0 0.625483 9.152050 12.569465 30 6 0 0.972230 8.670584 11.316150 31 6 0 0.215360 8.771056 14.961157 32 1 0 5.182664 7.965049 0.498545 33 1 0 4.652142 5.033703 3.413201 34 1 0 1.255880 6.349336 3.080314 35 1 0 -0.024876 10.062991 1.413022 36 1 0 2.495486 8.902092 6.625717 37 1 0 1.592841 4.611422 10.029477 38 1 0 1.460452 5.399013 12.121935 39 1 0 0.839497 6.248745 14.336393 40 1 0 0.394578 10.201136 12.706577 41 1 0 1.015613 9.340916 10.467988 42 1 0 4.684328 8.519593 5.041787 43 1 0 4.931057 6.823511 5.533009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.249410 0.000000 3 F 5.727656 5.464213 0.000000 4 O 2.823832 4.955752 4.277712 0.000000 5 H 2.861338 4.501430 4.609321 0.964842 0.000000 6 N 6.835974 5.268237 5.575267 4.179769 4.732982 7 N 6.512640 5.193792 3.585061 4.017345 4.656510 8 N 5.309012 5.328866 3.724893 2.876874 3.650445 9 N 2.612809 7.811176 4.786671 4.216683 4.282556 10 N 9.367413 14.880057 11.617498 11.749749 11.682734 11 C 7.264937 5.134227 4.800833 4.591953 5.152153 12 C 5.575111 5.360464 4.982223 3.038092 3.728272 13 C 4.252834 5.780134 3.036123 2.358458 3.209631 14 C 3.363444 4.929598 2.876449 1.424880 1.968188 15 C 4.625334 3.632517 2.380181 2.480778 2.555482 16 C 5.174339 2.354816 3.645830 2.800088 2.536037 17 C 6.483329 1.355049 4.110226 4.186249 3.867592 18 C 7.225543 2.378538 3.649614 5.086084 4.875995 19 C 6.815431 3.602196 2.377400 4.869089 4.840883 20 C 5.635968 4.097861 1.372556 3.782795 3.909745 21 C 2.836446 5.890100 2.907314 2.403471 2.700086 22 C 1.794746 6.800193 4.221506 2.879515 3.013649 23 C 1.706201 8.623694 6.662642 4.475474 4.442761 24 C 2.574590 8.752775 6.116675 4.925665 4.924245 25 C 4.009694 9.997303 7.112687 6.386440 6.359765 26 C 4.702289 11.130920 8.459471 7.342106 7.303025 27 C 6.081572 12.313607 9.473899 8.682144 8.630797 28 C 6.791662 12.486019 9.339340 9.173391 9.119979 29 C 6.336555 11.492507 8.140314 8.433188 8.389382 30 C 5.027447 10.219781 6.940650 7.047873 7.018083 31 C 8.215544 13.801407 10.581606 10.597714 10.535963 32 H 8.303919 5.363747 5.351802 5.601195 6.096577 33 H 5.021679 5.771664 5.594473 2.736605 3.420789 34 H 4.885733 2.554433 4.542228 2.446870 2.039927 35 H 8.229483 2.613021 4.547869 6.128360 5.858388 36 H 3.778288 6.165641 2.241838 3.382979 3.650762 37 H 2.437419 9.407006 7.729752 5.253564 5.177559 38 H 4.411969 11.198893 8.836737 7.189404 7.155734 39 H 6.766147 13.199891 10.493184 9.466744 9.410552 40 H 7.169583 11.814276 8.276150 9.059895 9.015553 41 H 4.982052 9.498315 6.014091 6.615468 6.598021 42 H 4.902426 6.216546 2.394935 3.311732 4.079959 43 H 3.861104 6.658542 3.946076 2.510799 3.456548 6 7 8 9 10 6 N 0.000000 7 N 2.264649 0.000000 8 N 2.193322 1.361945 0.000000 9 N 8.005335 6.926572 6.038808 0.000000 10 N 15.580641 14.356876 13.546429 7.617257 0.000000 11 C 1.364971 1.320232 2.091796 7.998554 15.520757 12 C 1.318015 2.217525 1.355091 6.812348 14.354725 13 C 3.601730 2.440857 1.445265 4.674160 12.119695 14 C 4.315464 3.377762 2.486645 3.788001 11.394443 15 C 4.352805 3.218918 2.903726 4.716328 12.147394 16 C 4.212840 3.698698 3.456237 5.690878 13.066204 17 C 4.840044 4.267819 4.416962 6.768360 13.918232 18 C 5.566077 4.486488 4.922654 7.027196 13.915154 19 C 5.605582 4.040746 4.492657 6.260022 13.078143 20 C 5.056457 3.390974 3.535220 5.119185 12.207304 21 C 5.756088 4.596863 3.784046 2.384303 9.946203 22 C 6.734553 5.832241 4.855288 1.340189 8.916682 23 C 8.489207 7.984717 6.832002 2.307758 7.770012 24 C 8.880546 8.020473 7.012412 1.345525 6.865560 25 C 10.304372 9.324735 8.375480 2.444776 5.390995 26 C 11.293340 10.471948 9.438949 3.721868 4.828425 27 C 12.614874 11.695859 10.710685 4.867710 3.504382 28 C 13.038009 11.903485 11.039575 5.079691 2.585397 29 C 12.196587 10.911371 10.149257 4.234470 3.508497 30 C 10.826350 9.591810 8.799723 2.849501 4.832134 31 C 14.442299 13.254012 12.421944 6.478366 1.155482 32 H 2.155362 2.098631 3.132472 8.934812 16.419516 33 H 2.147646 3.242530 2.138961 6.619570 14.072390 34 H 4.014203 4.066769 3.571885 5.892038 13.297450 35 H 6.371931 5.371048 5.923043 7.964063 14.622234 36 H 6.269057 4.760126 4.209276 2.552990 9.730821 37 H 9.218659 8.887666 7.681246 3.341412 7.698510 38 H 11.129168 10.513443 9.390096 4.073445 5.625659 39 H 13.404325 12.586336 11.551307 5.827279 3.484519 40 H 12.701164 11.270371 10.616610 4.873433 3.490783 41 H 10.244669 8.870123 8.186509 2.493686 5.648339 42 H 4.219025 2.510849 2.055503 4.765521 11.970903 43 H 4.009669 3.255169 2.083165 4.564631 11.842783 11 12 13 14 15 11 C 0.000000 12 C 2.097722 0.000000 13 C 3.476721 2.532898 0.000000 14 C 4.294181 3.260247 1.556805 0.000000 15 C 4.045910 3.688900 2.558124 1.574511 0.000000 16 C 4.103362 3.791329 3.557043 2.576089 1.398898 17 C 4.512143 4.747800 4.693706 3.849711 2.404691 18 C 4.910723 5.531904 5.093437 4.387299 2.813587 19 C 4.798642 5.397848 4.406867 3.842076 2.390326 20 C 4.379946 4.573325 3.164300 2.591608 1.395659 21 C 5.654409 4.656592 2.514583 1.478911 2.467513 22 C 6.819693 5.533366 3.566060 2.577053 3.680918 23 C 8.841064 7.214028 5.628896 4.768042 5.945796 24 C 9.024068 7.632052 5.677529 4.813902 5.850340 25 C 10.384823 9.060176 6.998224 6.181227 7.123814 26 C 11.483183 10.015234 8.087547 7.316932 8.350482 27 C 12.750038 11.342502 9.330516 8.577281 9.545042 28 C 13.031192 11.804200 9.626081 8.867219 9.688356 29 C 12.078800 11.010525 8.734041 7.959756 8.657230 30 C 10.736393 9.639549 7.394729 6.585944 7.324258 31 C 14.403779 13.213076 10.999863 10.261252 11.041072 32 H 1.079053 3.138102 4.462181 5.241794 4.782016 33 H 3.155816 1.078028 2.865103 3.381403 4.104370 34 H 4.256905 3.538927 3.777884 2.798784 2.177003 35 H 5.673030 6.475366 6.161941 5.469117 3.894722 36 H 5.938308 5.276256 2.944538 2.194328 2.695643 37 H 9.676593 7.939435 6.540348 5.717455 6.910737 38 H 11.444529 9.832905 8.100466 7.360683 8.498591 39 H 13.607842 12.115362 10.190956 9.462171 10.483256 40 H 12.476947 11.561396 9.208264 8.452871 9.014763 41 H 10.047434 9.114840 6.796497 5.978879 6.573265 42 H 3.760876 3.349654 1.086628 2.183680 2.849942 43 H 4.139935 2.794639 1.091561 2.156195 3.490030 16 17 18 19 20 16 C 0.000000 17 C 1.386750 0.000000 18 C 2.434703 1.397262 0.000000 19 C 2.749788 2.357338 1.372462 0.000000 20 C 2.400359 2.742896 2.401210 1.359545 0.000000 21 C 3.602451 4.751745 5.065335 4.310584 3.032211 22 C 4.595017 5.790554 6.220807 5.562598 4.349526 23 C 6.595425 7.823146 8.426575 7.912316 6.753624 24 C 6.689586 7.816490 8.195988 7.521007 6.390168 25 C 7.999431 9.045086 9.306641 8.568909 7.503150 26 C 9.155948 10.246762 10.595916 9.909118 8.825199 27 C 10.380754 11.413349 11.674622 10.945111 9.910663 28 C 10.596012 11.523256 11.620507 10.814320 9.862945 29 C 9.619240 10.473893 10.461908 9.603744 8.702436 30 C 8.286988 9.193995 9.249200 8.411130 7.449416 31 C 11.956041 12.838539 12.875753 12.050116 11.146128 32 H 4.736355 4.857967 5.091548 5.073091 4.911319 33 H 4.145693 5.251821 6.186313 6.096110 5.181724 34 H 1.080768 2.123352 3.395062 3.828360 3.397313 35 H 3.403763 2.150755 1.085928 2.172042 3.397174 36 H 3.984694 4.918647 4.927283 3.950022 2.721834 37 H 7.460438 8.695692 9.375186 8.926565 7.783028 38 H 9.221369 10.383007 10.863206 10.251157 9.123797 39 H 11.278426 12.340743 12.659256 11.961343 10.910535 40 H 10.010473 10.763070 10.614680 9.706925 8.898994 41 H 7.589076 8.418904 8.364996 7.472920 6.560132 42 H 4.054387 5.009287 5.112533 4.184600 2.952002 43 H 4.413166 5.643892 6.137126 5.466521 4.188046 21 22 23 24 25 21 C 0.000000 22 C 1.384966 0.000000 23 C 3.818924 2.448445 0.000000 24 C 3.545989 2.238606 1.397526 0.000000 25 C 4.821482 3.619328 2.551720 1.474732 0.000000 26 C 6.038732 4.747120 3.026051 2.512415 1.402887 27 C 7.238556 6.005886 4.409751 3.784383 2.426414 28 C 7.440985 6.356174 5.224383 4.280182 2.805600 29 C 6.494693 5.567305 4.968059 3.766544 2.424914 30 C 5.128299 4.181899 3.792301 2.487338 1.403304 31 C 8.820690 7.770204 6.628603 5.710083 4.235514 32 H 6.569359 7.788187 9.870416 10.005470 11.344786 33 H 4.682537 5.313121 6.680955 7.274281 8.725674 34 H 3.923196 4.696750 6.410682 6.728755 8.104212 35 H 6.098788 7.221143 9.387119 9.124001 10.178691 36 H 1.082263 2.083620 4.473911 3.875907 4.928770 37 H 4.865085 3.509773 1.079027 2.228755 2.933211 38 H 6.217251 4.859667 2.725325 2.746070 2.164850 39 H 8.170394 6.893054 5.064548 4.658305 3.408167 40 H 6.975982 6.207199 5.910646 4.633291 3.406776 41 H 4.504173 3.794123 4.065670 2.677807 2.148126 42 H 2.711786 3.877308 6.078558 5.888530 7.081584 43 H 2.799389 3.481028 5.194494 5.381468 6.703635 26 27 28 29 30 26 C 0.000000 27 C 1.386801 0.000000 28 C 2.414259 1.402316 0.000000 29 C 2.787936 2.425022 1.402559 0.000000 30 C 2.415499 2.790833 2.415998 1.386666 0.000000 31 C 3.721345 2.453620 1.429916 2.456328 3.724114 32 H 12.477217 13.726133 13.955342 12.957006 11.629537 33 H 9.568662 10.925341 11.502795 10.817206 9.445912 34 H 9.151991 10.431347 10.782510 9.914465 8.561405 35 H 11.473915 12.510043 12.396973 11.212448 10.050122 36 H 6.251083 7.325002 7.325260 6.235987 4.937010 37 H 2.892457 4.221754 5.265666 5.291940 4.303195 38 H 1.083019 2.128883 3.387322 3.870755 3.404531 39 H 2.147882 1.082791 2.155339 3.405439 3.873601 40 H 3.870835 3.405171 2.155103 1.082911 2.146988 41 H 3.393442 3.872739 3.399007 2.145711 1.081945 42 H 8.245925 9.403670 9.557898 8.575556 7.291783 43 H 7.667899 8.931389 9.342100 8.571569 7.247670 31 32 33 34 35 31 C 0.000000 32 H 15.313096 0.000000 33 H 12.923162 4.167669 0.000000 34 H 12.169710 4.969476 3.657363 0.000000 35 H 13.611714 5.688242 7.153248 4.267486 0.000000 36 H 8.642668 6.755828 5.471367 4.541263 5.905260 37 H 6.597081 10.722515 7.301558 7.171106 10.323755 38 H 4.580623 12.471672 9.282369 9.093728 11.774536 39 H 2.672439 14.604617 11.633086 11.264227 13.502189 40 H 2.675888 13.302703 11.454084 10.403997 11.302186 41 H 4.599316 10.892527 9.030307 7.974022 9.143108 42 H 10.882500 4.604010 3.847695 4.506845 6.142200 43 H 10.720108 5.168389 2.788331 4.443814 7.213168 36 37 38 39 40 36 H 0.000000 37 H 5.550694 0.000000 38 H 6.599339 2.239689 0.000000 39 H 8.320882 4.668820 2.451826 0.000000 40 H 6.563398 6.312496 4.953612 4.298330 0.000000 41 H 4.140730 4.784726 4.297909 4.955511 2.477285 42 H 2.728767 7.050401 8.382118 10.311604 8.943072 43 H 3.383271 6.021234 7.582101 9.724752 9.134992 41 42 43 41 H 0.000000 42 H 6.601341 0.000000 43 H 6.783956 1.782938 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): 0.3305137 0.0573681 0.0543564 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 2799.4852899267 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.4371549729 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.31D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.13D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25339.chk" B after Tr= -0.008308 0.005610 -0.003789 Rot= 1.000000 -0.000095 0.000048 0.000352 Ang= -0.04 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. EnCoef did 6 forward-backward iterations SCF Done: E(RB3LYP) = -1755.14627996 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0033 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 -0.000021767 -0.000025528 -0.000006872 2 9 -0.000005859 -0.000014992 -0.000012183 3 9 -0.000057664 0.000012639 0.000004864 4 8 -0.000005474 -0.000095893 -0.000010748 5 1 0.000023174 0.000013138 0.000014215 6 7 0.000100391 -0.000011534 -0.000055083 7 7 0.000034329 0.000001114 0.000064511 8 7 -0.000098516 0.000014117 -0.000177105 9 7 -0.000007574 0.000008647 0.000082582 10 7 -0.000008865 -0.000028450 0.000003963 11 6 -0.000082068 -0.000003230 -0.000047256 12 6 0.000041545 0.000011197 0.000093221 13 6 0.000169486 -0.000000780 0.000127135 14 6 -0.000111021 0.000132854 -0.000132849 15 6 0.000130159 -0.000105561 0.000147178 16 6 -0.000021852 0.000011184 -0.000045015 17 6 0.000013082 -0.000004959 0.000033449 18 6 -0.000011286 0.000026017 -0.000027483 19 6 0.000005588 0.000004817 0.000024360 20 6 0.000005488 0.000036127 -0.000026050 21 6 -0.000050236 0.000022935 0.000117802 22 6 0.000070704 -0.000021005 -0.000107146 23 6 0.000011752 -0.000046779 -0.000024431 24 6 -0.000005441 0.000065876 -0.000016850 25 6 -0.000005208 -0.000000827 -0.000003367 26 6 0.000016401 -0.000028073 0.000004445 27 6 -0.000005593 -0.000010632 0.000018092 28 6 0.000001303 -0.000040678 -0.000014816 29 6 -0.000010042 0.000026643 0.000011638 30 6 -0.000009832 -0.000000968 -0.000012256 31 6 0.000013550 0.000062884 -0.000006740 32 1 0.000010047 -0.000004257 0.000009204 33 1 -0.000062844 0.000025100 0.000021271 34 1 -0.000024571 0.000009823 0.000003693 35 1 0.000006982 -0.000013043 0.000002199 36 1 -0.000009303 0.000004878 -0.000036335 37 1 -0.000010092 0.000021220 0.000011076 38 1 0.000006831 0.000016449 -0.000005530 39 1 -0.000000878 0.000011858 -0.000003427 40 1 -0.000000444 -0.000010484 0.000006851 41 1 0.000002449 -0.000007293 0.000000931 42 1 -0.000019214 -0.000041483 -0.000031250 43 1 -0.000017616 -0.000023068 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177105 RMS 0.000049507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111171 RMS 0.000023960 Search for a local minimum. Step number 9 out of a maximum of 200 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 2 3 1 4 5 6 7 8 9 DE= -1.80D-06 DEPred=-1.64D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 2.1213D-01 8.7820D-02 Trust test= 1.10D+00 RLast= 2.93D-02 DXMaxT set to 1.26D-01 ITU= 1 1 1 1 1 0 -1 -1 0 Eigenvalues --- 0.00158 0.00420 0.00944 0.01000 0.01084 Eigenvalues --- 0.01117 0.01347 0.01469 0.01505 0.01526 Eigenvalues --- 0.01691 0.01754 0.01771 0.01817 0.01925 Eigenvalues --- 0.01982 0.02047 0.02055 0.02115 0.02120 Eigenvalues --- 0.02138 0.02156 0.02158 0.02188 0.02192 Eigenvalues --- 0.02192 0.02212 0.02234 0.02261 0.02280 Eigenvalues --- 0.02290 0.02405 0.02479 0.02489 0.02551 Eigenvalues --- 0.03881 0.04169 0.05209 0.05679 0.06831 Eigenvalues --- 0.07633 0.08043 0.09454 0.12794 0.15843 Eigenvalues --- 0.15926 0.15988 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16013 0.16036 0.16251 Eigenvalues --- 0.16740 0.21255 0.22002 0.22298 0.22964 Eigenvalues --- 0.23152 0.23376 0.23455 0.23680 0.23995 Eigenvalues --- 0.24119 0.24601 0.24772 0.24897 0.24965 Eigenvalues --- 0.24998 0.25010 0.25015 0.25067 0.25407 Eigenvalues --- 0.25783 0.26550 0.27781 0.31440 0.34176 Eigenvalues --- 0.34399 0.34651 0.35095 0.35157 0.35276 Eigenvalues --- 0.35510 0.35539 0.35552 0.35641 0.35686 Eigenvalues --- 0.35854 0.36016 0.36029 0.36179 0.38353 Eigenvalues --- 0.40008 0.40986 0.41455 0.42155 0.42649 Eigenvalues --- 0.43579 0.44010 0.44974 0.45155 0.45175 Eigenvalues --- 0.46412 0.46464 0.46912 0.47888 0.48852 Eigenvalues --- 0.49289 0.49789 0.50179 0.51170 0.52100 Eigenvalues --- 0.52876 0.53893 0.53993 0.54281 0.56048 Eigenvalues --- 0.58140 0.62133 1.30724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.84339663D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23866 0.38296 -0.57068 -0.05829 0.04559 RFO-DIIS coefs: -0.03824 Iteration 1 RMS(Cart)= 0.00689323 RMS(Int)= 0.00001235 Iteration 2 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39158 0.00002 0.00013 0.00004 0.00017 3.39175 R2 3.22425 0.00000 0.00014 -0.00001 0.00012 3.22438 R3 2.56067 0.00002 -0.00003 0.00003 0.00000 2.56067 R4 2.59376 -0.00003 -0.00001 0.00000 -0.00001 2.59375 R5 1.82329 -0.00003 0.00009 -0.00008 0.00000 1.82329 R6 2.69263 0.00008 -0.00005 0.00010 0.00005 2.69269 R7 2.57942 0.00001 0.00002 0.00009 0.00010 2.57953 R8 2.49069 0.00006 -0.00013 0.00009 -0.00004 2.49065 R9 2.57370 -0.00003 0.00023 -0.00004 0.00019 2.57389 R10 2.49488 0.00004 -0.00013 0.00005 -0.00008 2.49480 R11 2.56075 -0.00006 0.00012 -0.00016 -0.00003 2.56072 R12 2.73116 0.00007 -0.00003 -0.00001 -0.00004 2.73112 R13 2.53259 0.00006 -0.00011 0.00009 -0.00002 2.53257 R14 2.54267 -0.00004 0.00014 -0.00009 0.00005 2.54272 R15 2.18354 -0.00000 0.00000 -0.00001 -0.00000 2.18354 R16 2.03912 -0.00001 0.00001 -0.00003 -0.00002 2.03910 R17 2.03718 -0.00000 -0.00001 -0.00000 -0.00001 2.03717 R18 2.94193 0.00007 0.00025 -0.00027 -0.00002 2.94191 R19 2.05343 -0.00005 0.00012 -0.00012 -0.00000 2.05342 R20 2.06275 0.00001 0.00000 0.00004 0.00005 2.06280 R21 2.97539 -0.00011 0.00015 -0.00054 -0.00038 2.97501 R22 2.79474 0.00003 0.00016 0.00008 0.00024 2.79498 R23 2.64353 0.00004 -0.00012 0.00004 -0.00008 2.64346 R24 2.63741 0.00006 -0.00009 0.00017 0.00009 2.63750 R25 2.62058 -0.00002 0.00008 -0.00005 0.00003 2.62061 R26 2.04236 -0.00001 -0.00004 -0.00001 -0.00005 2.04230 R27 2.64044 0.00000 -0.00008 0.00002 -0.00007 2.64037 R28 2.59358 0.00001 0.00000 0.00003 0.00003 2.59360 R29 2.05211 -0.00001 0.00001 -0.00005 -0.00004 2.05206 R30 2.56917 -0.00000 -0.00005 0.00001 -0.00004 2.56913 R31 2.61721 -0.00006 0.00023 -0.00019 0.00004 2.61725 R32 2.04518 0.00000 -0.00004 -0.00003 -0.00006 2.04512 R33 2.64094 0.00003 -0.00014 0.00009 -0.00006 2.64088 R34 2.03906 -0.00001 0.00003 -0.00003 -0.00001 2.03906 R35 2.78684 -0.00000 -0.00004 -0.00004 -0.00008 2.78676 R36 2.65107 0.00001 -0.00002 0.00002 -0.00001 2.65107 R37 2.65186 0.00000 -0.00002 0.00000 -0.00002 2.65184 R38 2.62067 0.00001 -0.00000 0.00001 0.00001 2.62069 R39 2.04661 -0.00001 0.00004 -0.00005 -0.00002 2.04659 R40 2.64999 0.00000 -0.00000 0.00000 0.00000 2.64999 R41 2.04618 -0.00001 0.00002 -0.00004 -0.00002 2.04615 R42 2.65045 -0.00000 0.00002 -0.00001 0.00001 2.65046 R43 2.70215 0.00001 -0.00003 0.00001 -0.00002 2.70213 R44 2.62042 0.00001 -0.00001 0.00001 0.00000 2.62042 R45 2.04641 -0.00001 0.00002 -0.00004 -0.00002 2.04638 R46 2.04458 -0.00001 0.00002 -0.00003 -0.00001 2.04457 A1 1.54837 -0.00001 0.00003 -0.00009 -0.00006 1.54831 A2 1.90910 -0.00002 -0.00009 -0.00022 -0.00031 1.90879 A3 1.79505 -0.00003 -0.00006 0.00004 -0.00001 1.79504 A4 1.78878 -0.00001 0.00013 -0.00015 -0.00002 1.78875 A5 1.90945 0.00003 -0.00030 0.00027 -0.00003 1.90942 A6 2.10786 0.00005 -0.00026 0.00021 -0.00005 2.10780 A7 2.25988 -0.00008 0.00041 -0.00027 0.00015 2.26003 A8 1.97091 -0.00001 0.00005 -0.00009 -0.00005 1.97086 A9 2.00691 -0.00000 0.00002 0.00000 0.00002 2.00693 A10 2.15231 0.00000 -0.00005 0.00002 -0.00004 2.15228 A11 2.12395 0.00000 0.00004 -0.00002 0.00001 2.12396 A12 1.92449 0.00001 0.00021 -0.00017 0.00004 1.92452 A13 2.21784 0.00003 -0.00034 0.00030 -0.00004 2.21780 A14 2.14084 -0.00004 0.00014 -0.00014 -0.00000 2.14084 A15 1.95123 -0.00002 0.00084 -0.00084 -0.00000 1.95123 A16 1.87992 -0.00000 0.00006 -0.00006 0.00001 1.87992 A17 1.91317 0.00001 -0.00028 0.00038 0.00009 1.91327 A18 1.92203 0.00002 -0.00004 0.00007 0.00003 1.92206 A19 1.87994 -0.00001 -0.00013 0.00010 -0.00003 1.87991 A20 1.91773 0.00001 -0.00047 0.00037 -0.00010 1.91763 A21 1.82331 -0.00005 0.00020 -0.00040 -0.00020 1.82310 A22 1.94614 0.00002 -0.00008 -0.00003 -0.00012 1.94602 A23 1.94976 0.00001 -0.00009 -0.00004 -0.00013 1.94963 A24 1.91218 0.00004 -0.00003 0.00002 -0.00001 1.91217 A25 1.95181 0.00001 -0.00048 0.00015 -0.00033 1.95147 A26 1.88117 -0.00003 0.00045 0.00029 0.00075 1.88192 A27 2.09378 0.00000 0.00004 -0.00020 -0.00016 2.09362 A28 2.11874 0.00005 -0.00024 0.00042 0.00018 2.11892 A29 2.06639 -0.00005 0.00016 -0.00018 -0.00001 2.06638 A30 2.08331 0.00002 -0.00003 0.00008 0.00006 2.08336 A31 2.13399 0.00000 -0.00037 0.00000 -0.00036 2.13363 A32 2.06336 -0.00002 0.00038 -0.00007 0.00031 2.06367 A33 2.06599 -0.00001 0.00008 -0.00008 0.00000 2.06600 A34 2.08697 -0.00000 -0.00005 0.00002 -0.00003 2.08693 A35 2.12893 0.00001 -0.00002 0.00006 0.00004 2.12897 A36 2.03614 -0.00001 -0.00009 -0.00004 -0.00012 2.03602 A37 2.08561 -0.00000 0.00015 -0.00004 0.00012 2.08572 A38 2.15938 0.00001 -0.00004 0.00005 0.00001 2.15939 A39 2.14717 0.00001 0.00021 -0.00003 0.00018 2.14735 A40 2.06981 0.00002 0.00001 0.00017 0.00019 2.07000 A41 2.11109 -0.00004 0.00015 -0.00021 -0.00006 2.11103 A42 2.10048 0.00002 -0.00022 0.00011 -0.00011 2.10037 A43 2.23832 -0.00002 -0.00005 -0.00036 -0.00041 2.23791 A44 2.04320 -0.00002 0.00029 0.00006 0.00035 2.04355 A45 2.00166 0.00004 -0.00024 0.00029 0.00005 2.00171 A46 1.95644 0.00000 -0.00007 0.00010 0.00003 1.95647 A47 2.19517 0.00002 0.00000 -0.00003 -0.00003 2.19514 A48 2.13041 -0.00002 0.00004 -0.00005 -0.00001 2.13039 A49 1.94976 0.00001 -0.00006 0.00006 -0.00000 1.94976 A50 2.10211 0.00002 -0.00005 0.00009 0.00004 2.10215 A51 2.23115 -0.00003 0.00010 -0.00015 -0.00005 2.23110 A52 1.99918 0.00000 0.00004 0.00002 0.00007 1.99924 A53 2.09654 0.00001 0.00002 0.00003 0.00005 2.09659 A54 2.18733 -0.00001 -0.00006 -0.00006 -0.00012 2.18721 A55 2.12265 -0.00000 -0.00009 -0.00004 -0.00012 2.12253 A56 2.08695 -0.00000 0.00007 -0.00001 0.00006 2.08701 A57 2.07358 0.00001 0.00002 0.00005 0.00006 2.07364 A58 2.10949 -0.00001 -0.00000 -0.00003 -0.00003 2.10946 A59 2.10438 -0.00001 -0.00007 -0.00003 -0.00010 2.10429 A60 2.06923 0.00001 0.00007 0.00006 0.00012 2.06935 A61 2.09268 -0.00001 0.00001 -0.00003 -0.00002 2.09266 A62 2.10061 0.00001 -0.00005 0.00005 0.00001 2.10061 A63 2.08989 -0.00000 0.00003 -0.00002 0.00001 2.08990 A64 2.08860 0.00002 -0.00004 0.00007 0.00003 2.08864 A65 2.09552 0.00001 0.00002 0.00000 0.00002 2.09554 A66 2.09906 -0.00002 0.00002 -0.00007 -0.00005 2.09901 A67 2.09503 -0.00001 0.00003 -0.00004 -0.00001 2.09503 A68 2.08899 -0.00000 0.00002 -0.00002 0.00000 2.08899 A69 2.09916 0.00001 -0.00005 0.00006 0.00001 2.09917 A70 2.10696 -0.00000 -0.00002 -0.00002 -0.00004 2.10692 A71 2.07785 -0.00001 0.00006 -0.00002 0.00004 2.07789 A72 2.09838 0.00001 -0.00004 0.00004 -0.00000 2.09837 A73 3.14064 -0.00006 0.00009 -0.00230 -0.00221 3.13843 A74 3.14145 -0.00002 -0.00003 -0.00079 -0.00082 3.14064 D1 -0.00694 -0.00001 -0.00040 -0.00015 -0.00056 -0.00750 D2 3.08341 -0.00000 -0.00106 0.00033 -0.00073 3.08268 D3 -0.00183 0.00001 0.00034 0.00008 0.00042 -0.00140 D4 3.12220 -0.00000 -0.00027 -0.00010 -0.00036 3.12184 D5 -2.87468 -0.00002 -0.00506 0.00052 -0.00454 -2.87922 D6 -0.81086 0.00001 -0.00502 0.00030 -0.00472 -0.81559 D7 1.29540 -0.00001 -0.00455 0.00062 -0.00394 1.29147 D8 0.00300 0.00004 0.00026 0.00061 0.00087 0.00387 D9 3.13947 -0.00001 0.00045 -0.00047 -0.00001 3.13945 D10 -0.01049 -0.00003 -0.00051 -0.00017 -0.00068 -0.01117 D11 3.12540 -0.00003 0.00058 -0.00125 -0.00067 3.12473 D12 -0.01174 0.00001 -0.00041 0.00061 0.00020 -0.01154 D13 -3.04653 -0.00001 0.00093 -0.00130 -0.00037 -3.04690 D14 0.00545 -0.00003 0.00010 -0.00077 -0.00067 0.00478 D15 -3.13111 0.00001 -0.00010 0.00029 0.00019 -3.13091 D16 0.01468 0.00002 0.00061 -0.00029 0.00032 0.01500 D17 -3.12151 0.00002 -0.00042 0.00074 0.00032 -3.12119 D18 3.03732 0.00004 -0.00094 0.00189 0.00094 3.03826 D19 -0.09886 0.00005 -0.00197 0.00291 0.00094 -0.09793 D20 1.73448 0.00003 0.00044 0.00086 0.00131 1.73578 D21 -0.37932 0.00002 -0.00006 0.00133 0.00127 -0.37805 D22 -2.46536 0.00000 0.00062 0.00070 0.00133 -2.46404 D23 -1.27648 -0.00000 0.00215 -0.00152 0.00062 -1.27585 D24 2.89291 -0.00001 0.00164 -0.00106 0.00058 2.89350 D25 0.80687 -0.00003 0.00233 -0.00168 0.00065 0.80751 D26 0.01420 0.00001 0.00035 0.00019 0.00054 0.01474 D27 -3.07834 -0.00000 0.00098 -0.00028 0.00071 -3.07763 D28 -0.01603 -0.00000 -0.00009 -0.00013 -0.00022 -0.01625 D29 -3.14070 -0.00000 0.00012 -0.00007 0.00004 -3.14065 D30 1.17496 0.00000 -0.00083 0.00000 -0.00083 1.17413 D31 -0.91190 -0.00001 -0.00083 0.00025 -0.00057 -0.91247 D32 -2.99648 -0.00000 -0.00107 -0.00022 -0.00129 -2.99777 D33 -3.01903 -0.00000 -0.00023 -0.00057 -0.00080 -3.01983 D34 1.17730 -0.00002 -0.00023 -0.00032 -0.00055 1.17675 D35 -0.90728 -0.00001 -0.00048 -0.00079 -0.00127 -0.90855 D36 -0.92789 0.00001 -0.00090 -0.00002 -0.00092 -0.92881 D37 -3.01474 -0.00000 -0.00090 0.00023 -0.00067 -3.01541 D38 1.18386 0.00001 -0.00115 -0.00024 -0.00139 1.18247 D39 -0.08777 -0.00001 -0.00095 0.00030 -0.00066 -0.08843 D40 -3.12858 -0.00002 -0.00053 -0.00020 -0.00073 -3.12931 D41 1.92195 -0.00003 -0.00078 -0.00020 -0.00098 1.92097 D42 -1.11886 -0.00004 -0.00035 -0.00070 -0.00105 -1.11991 D43 -2.23374 -0.00001 -0.00110 0.00017 -0.00093 -2.23466 D44 1.00864 -0.00002 -0.00067 -0.00033 -0.00100 1.00764 D45 0.15991 -0.00001 0.00536 -0.00023 0.00514 0.16505 D46 -2.98615 -0.00001 0.00385 -0.00017 0.00368 -2.98247 D47 -1.87677 0.00003 0.00548 0.00021 0.00569 -1.87107 D48 1.26036 0.00003 0.00397 0.00027 0.00424 1.26460 D49 2.30365 -0.00000 0.00552 -0.00010 0.00542 2.30907 D50 -0.84241 -0.00000 0.00400 -0.00004 0.00396 -0.83844 D51 -3.07085 0.00000 0.00022 -0.00019 0.00003 -3.07083 D52 -0.00692 0.00000 0.00003 0.00006 0.00009 -0.00683 D53 -0.02705 0.00002 -0.00022 0.00033 0.00011 -0.02694 D54 3.03689 0.00002 -0.00041 0.00058 0.00017 3.03706 D55 0.03617 -0.00003 0.00040 -0.00076 -0.00036 0.03581 D56 3.11398 0.00000 -0.00054 0.00045 -0.00009 3.11389 D57 -3.00617 -0.00004 0.00083 -0.00125 -0.00042 -3.00660 D58 0.07164 -0.00001 -0.00011 -0.00005 -0.00016 0.07148 D59 -3.13760 -0.00001 0.00004 -0.00013 -0.00009 -3.13769 D60 -0.05104 -0.00000 0.00035 -0.00018 0.00017 -0.05088 D61 0.07851 -0.00001 0.00025 -0.00037 -0.00012 0.07839 D62 -3.11812 -0.00001 0.00057 -0.00043 0.00014 -3.11798 D63 -3.11489 -0.00001 0.00016 -0.00030 -0.00014 -3.11503 D64 0.09312 0.00000 -0.00027 0.00006 -0.00021 0.09291 D65 0.08238 -0.00001 -0.00016 -0.00024 -0.00040 0.08199 D66 -2.99279 -0.00000 -0.00059 0.00012 -0.00047 -2.99326 D67 -0.03689 0.00002 -0.00018 0.00054 0.00036 -0.03654 D68 3.03519 0.00001 0.00028 0.00016 0.00043 3.03562 D69 3.03664 0.00003 -0.00064 0.00084 0.00020 3.03683 D70 -0.03965 -0.00001 0.00033 -0.00041 -0.00008 -0.03973 D71 0.05803 -0.00002 -0.00093 -0.00069 -0.00162 0.05641 D72 -3.13960 -0.00001 -0.00165 -0.00015 -0.00180 -3.14140 D73 -3.07919 -0.00001 0.00056 -0.00074 -0.00019 -3.07938 D74 0.00637 -0.00000 -0.00016 -0.00021 -0.00037 0.00600 D75 0.01043 -0.00001 -0.00023 0.00001 -0.00022 0.01021 D76 3.13408 -0.00000 -0.00045 -0.00005 -0.00050 3.13358 D77 -3.11199 0.00000 0.00044 0.00020 0.00064 -3.11135 D78 0.01166 0.00001 0.00022 0.00014 0.00036 0.01202 D79 -2.98057 0.00002 0.00400 0.00101 0.00501 -2.97556 D80 0.15981 0.00002 0.00398 0.00100 0.00498 0.16479 D81 0.17989 0.00002 0.00423 0.00108 0.00531 0.18520 D82 -2.96292 0.00002 0.00422 0.00106 0.00528 -2.95764 D83 -3.13671 0.00000 0.00017 0.00002 0.00019 -3.13652 D84 0.01880 0.00000 0.00046 0.00011 0.00057 0.01937 D85 0.00609 0.00000 0.00019 0.00004 0.00022 0.00631 D86 -3.12159 0.00000 0.00048 0.00012 0.00060 -3.12099 D87 3.13585 -0.00000 -0.00017 -0.00003 -0.00021 3.13565 D88 -0.00435 -0.00000 -0.00018 -0.00002 -0.00020 -0.00455 D89 -0.00692 -0.00000 -0.00019 -0.00005 -0.00024 -0.00716 D90 3.13606 -0.00000 -0.00020 -0.00003 -0.00023 3.13583 D91 -0.00120 -0.00000 -0.00004 -0.00002 -0.00006 -0.00126 D92 -3.13829 0.00000 0.00006 0.00003 0.00009 -3.13820 D93 3.12675 -0.00000 -0.00033 -0.00010 -0.00043 3.12631 D94 -0.01034 -0.00000 -0.00022 -0.00005 -0.00028 -0.01062 D95 -0.00295 0.00000 -0.00010 0.00000 -0.00009 -0.00304 D96 3.14087 0.00000 -0.00003 0.00003 -0.00000 3.14086 D97 3.13417 -0.00000 -0.00020 -0.00004 -0.00025 3.13392 D98 -0.00520 -0.00000 -0.00013 -0.00002 -0.00016 -0.00536 D99 0.00212 -0.00000 0.00009 -0.00001 0.00008 0.00220 D100 -3.13970 0.00000 0.00007 0.00001 0.00008 -3.13962 D101 3.14148 -0.00000 0.00003 -0.00003 -0.00001 3.14147 D102 -0.00033 -0.00000 0.00000 -0.00001 -0.00001 -0.00034 D103 0.00287 0.00000 0.00005 0.00004 0.00009 0.00296 D104 -3.14012 0.00000 0.00006 0.00002 0.00008 -3.14004 D105 -3.13849 0.00000 0.00007 0.00001 0.00009 -3.13840 D106 0.00170 0.00000 0.00008 -0.00000 0.00008 0.00178 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.035645 0.001800 NO RMS Displacement 0.006893 0.001200 NO Predicted change in Energy=-8.458536D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.166906 5.316614 7.767503 2 9 0 -0.102022 7.462617 1.217917 3 9 0 2.961658 10.174768 4.839594 4 8 0 2.634743 5.914246 5.047527 5 1 0 1.686926 5.747219 4.979187 6 7 0 4.975639 6.111349 1.591000 7 7 0 4.865599 8.152050 2.566803 8 7 0 4.705757 7.167461 3.494272 9 7 0 1.846409 7.702280 8.783937 10 7 0 -0.070494 9.161870 16.010624 11 6 0 5.026510 7.468032 1.449156 12 6 0 4.764688 5.959474 2.883108 13 6 0 4.380768 7.488950 4.865314 14 6 0 2.860803 7.317020 5.154701 15 6 0 2.026986 8.119028 4.087003 16 6 0 1.280545 7.431944 3.123912 17 6 0 0.618882 8.148252 2.137898 18 6 0 0.623982 9.545159 2.108493 19 6 0 1.399566 10.177953 3.047498 20 6 0 2.104492 9.509785 3.998780 21 6 0 2.494801 7.829393 6.493012 22 6 0 2.160139 7.105813 7.625545 23 6 0 1.750777 5.484138 9.413747 24 6 0 1.628676 6.826664 9.782133 25 6 0 1.270838 7.312315 11.127798 26 6 0 1.229208 6.450177 12.233722 27 6 0 0.884838 6.922423 13.491350 28 6 0 0.574352 8.278481 13.667976 29 6 0 0.618121 9.149529 12.569550 30 6 0 0.964485 8.668788 11.315851 31 6 0 0.217946 8.769016 14.962959 32 1 0 5.190865 7.959223 0.502555 33 1 0 4.644881 5.030775 3.417242 34 1 0 1.255411 6.352566 3.075847 35 1 0 -0.017240 10.067588 1.404863 36 1 0 2.486924 8.903613 6.624192 37 1 0 1.598022 4.612072 10.030557 38 1 0 1.478884 5.402001 12.124643 39 1 0 0.858359 6.250342 14.339887 40 1 0 0.380201 10.197129 12.705929 41 1 0 1.000621 9.338245 10.466665 42 1 0 4.681313 8.517824 5.043772 43 1 0 4.924232 6.821813 5.536979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.256062 0.000000 3 F 5.727647 5.464288 0.000000 4 O 2.823881 4.955123 4.278102 0.000000 5 H 2.861907 4.504450 4.609513 0.964844 0.000000 6 N 6.831527 5.267614 5.578607 4.179261 4.735824 7 N 6.509219 5.193464 3.589145 4.017273 4.659053 8 N 5.303952 5.327631 3.727689 2.876152 3.651767 9 N 2.612903 7.816551 4.786942 4.216550 4.280634 10 N 9.367017 14.890017 11.619459 11.749675 11.680795 11 C 7.261366 5.133746 4.804696 4.591631 5.155107 12 C 5.569475 5.358840 4.984723 3.037009 3.729775 13 C 4.247697 5.779239 3.037788 2.358284 3.209888 14 C 3.363012 4.929279 2.876836 1.424909 1.968011 15 C 4.628086 3.632520 2.380351 2.480532 2.556777 16 C 5.179111 2.354835 3.645928 2.799563 2.538796 17 C 6.488992 1.355051 4.110295 4.185741 3.870220 18 C 7.230879 2.378485 3.649664 5.085727 4.878020 19 C 6.819082 3.602109 2.377340 4.868776 4.842045 20 C 5.638249 4.097902 1.372554 3.782716 3.910557 21 C 2.836530 5.891064 2.907324 2.403498 2.698106 22 C 1.794835 6.804584 4.221663 2.879454 3.012129 23 C 1.706267 8.632431 6.662666 4.475518 4.442816 24 C 2.574623 8.760453 6.116808 4.925564 4.923098 25 C 4.009657 10.005652 7.112947 6.386277 6.358308 26 C 4.702272 11.142045 8.458551 7.341945 7.302873 27 C 6.081509 12.324887 9.473321 8.681978 8.630260 28 C 6.791500 12.495082 9.339993 9.173165 9.118123 29 C 6.336374 11.498863 8.142205 8.432951 8.386398 30 C 5.027292 10.225485 6.942519 7.047634 7.015041 31 C 8.215358 13.810692 10.582372 10.597472 10.533986 32 H 8.301035 5.364049 5.356110 5.601113 6.100064 33 H 5.014662 5.769226 5.596158 2.734777 3.420886 34 H 4.890364 2.554748 4.542170 2.445854 2.043368 35 H 8.235620 2.613047 4.547823 6.127990 5.860508 36 H 3.778378 6.164976 2.241874 3.382905 3.648132 37 H 2.437503 9.416919 7.729760 5.253668 5.178108 38 H 4.411953 11.211693 8.834583 7.189156 7.156815 39 H 6.766120 13.212798 10.491928 9.466597 9.410759 40 H 7.169365 11.818820 8.279108 9.059645 9.011757 41 H 4.981888 9.501217 6.017422 6.615223 6.593853 42 H 4.897826 6.215378 2.396741 3.311659 4.080046 43 H 3.852754 6.657939 3.947195 2.510977 3.456304 6 7 8 9 10 6 N 0.000000 7 N 2.264677 0.000000 8 N 2.193320 1.362044 0.000000 9 N 8.003842 6.926078 6.036759 0.000000 10 N 15.578661 14.356918 13.544346 7.617738 0.000000 11 C 1.365026 1.320192 2.091823 7.997932 15.520467 12 C 1.317994 2.217571 1.355075 6.809810 14.351516 13 C 3.601776 2.440885 1.445244 4.671626 12.117357 14 C 4.315801 3.378417 2.486614 3.787977 11.395044 15 C 4.353775 3.220221 2.903898 4.718842 12.151530 16 C 4.212779 3.698856 3.455314 5.694661 13.072310 17 C 4.840393 4.268324 4.416362 6.773150 13.926780 18 C 5.567384 4.487997 4.922877 7.032218 13.924743 19 C 5.607758 4.043357 4.493725 6.263813 13.085723 20 C 5.058681 3.393776 3.536607 5.121661 12.212125 21 C 5.756384 4.597816 3.784035 2.384304 9.946918 22 C 6.732884 5.831380 4.852977 1.340176 8.916987 23 C 8.484603 7.981260 6.826834 2.307804 7.769268 24 C 8.877415 8.018436 7.008693 1.345551 6.865454 25 C 10.301378 9.322988 8.371999 2.444799 5.390919 26 C 11.287962 10.467524 9.432862 3.721521 4.827783 27 C 12.609949 11.692056 10.705188 4.867498 3.503501 28 C 13.035380 11.902388 11.036627 5.079761 2.585382 29 C 12.196191 10.912882 10.148795 4.234866 3.509321 30 C 10.826013 9.593307 8.799329 2.850002 4.832723 31 C 14.439810 13.253151 12.419187 6.478435 1.155480 32 H 2.155382 2.098595 3.132505 8.934915 16.420368 33 H 2.147603 3.242579 2.138940 6.615875 14.067480 34 H 4.012861 4.065800 3.569877 5.895193 13.302581 35 H 6.373014 5.372291 5.923096 7.969856 14.633913 36 H 6.270842 4.762915 4.211157 2.553029 9.732018 37 H 9.213156 8.883475 7.675354 3.341429 7.697130 38 H 11.121515 10.506423 9.381517 4.072674 5.624770 39 H 13.397964 12.580938 11.544304 5.826916 3.482976 40 H 12.702491 11.273997 10.618095 4.874018 3.492263 41 H 10.246514 8.874285 8.188687 2.494656 5.649237 42 H 4.218931 2.510603 2.055487 4.763468 11.969391 43 H 4.009757 3.254983 2.083232 4.559710 11.837247 11 12 13 14 15 11 C 0.000000 12 C 2.097740 0.000000 13 C 3.476716 2.532950 0.000000 14 C 4.294666 3.260038 1.556792 0.000000 15 C 4.047120 3.688909 2.557940 1.574308 0.000000 16 C 4.103458 3.790172 3.556278 2.575757 1.398858 17 C 4.512677 4.746978 4.693109 3.849449 2.404709 18 C 4.912376 5.531963 5.093280 4.387181 2.813677 19 C 4.801364 5.398762 4.407126 3.841934 2.390272 20 C 4.382639 4.574503 3.164820 2.591597 1.395706 21 C 5.655141 4.656221 2.514393 1.479040 2.468120 22 C 6.818729 5.530685 3.563265 2.576937 3.683152 23 C 8.837475 7.208249 5.623554 4.767713 5.949213 24 C 9.021926 7.627788 5.673425 4.813701 5.853491 25 C 10.382939 9.056053 6.994396 6.181092 7.127085 26 C 11.478780 10.008716 8.081140 7.316151 8.354073 27 C 12.746198 11.336460 9.324751 8.576705 9.548723 28 C 13.029893 11.800428 9.622839 8.867250 9.691781 29 C 12.079921 11.008980 8.733286 7.960383 8.660279 30 C 10.737482 9.638105 7.394080 6.586582 7.327167 31 C 14.402698 13.209436 10.996821 10.261330 11.044524 32 H 1.079044 3.138097 4.462184 5.242526 4.783716 33 H 3.155823 1.078023 2.865186 3.380624 4.103567 34 H 4.255770 3.536481 3.776430 2.798051 2.176730 35 H 5.674423 6.475233 6.161702 5.469007 3.894820 36 H 5.940656 5.277488 2.946450 2.194645 2.695264 37 H 9.672201 7.932799 6.534511 5.717108 6.914375 38 H 11.437663 9.824116 8.091609 7.359150 8.502135 39 H 13.602470 12.107924 10.183764 9.461249 10.487102 40 H 12.480027 11.561542 9.209452 8.453960 9.017554 41 H 10.050917 9.115626 6.798560 5.980183 6.575713 42 H 3.760650 3.349713 1.086626 2.183688 2.849543 43 H 4.139849 2.795016 1.091585 2.156179 3.489876 16 17 18 19 20 16 C 0.000000 17 C 1.386766 0.000000 18 C 2.434714 1.397226 0.000000 19 C 2.749650 2.357229 1.372476 0.000000 20 C 2.400356 2.742935 2.401322 1.359524 0.000000 21 C 3.603223 4.752659 5.066343 4.311246 3.032697 22 C 4.598341 5.794517 6.224793 5.565521 4.351505 23 C 6.601294 7.830496 8.433759 7.917346 6.756687 24 C 6.694735 7.823082 8.202706 7.525885 6.393177 25 C 8.004786 9.052190 9.314069 8.574363 7.506448 26 C 9.162704 10.255810 10.604975 9.915243 8.828454 27 C 10.387491 11.422534 11.684016 10.951597 9.914176 28 C 10.601539 11.530900 11.628783 10.820514 9.866651 29 C 9.623356 10.479596 10.468538 9.609255 8.706158 30 C 8.290810 9.199197 9.255237 8.416206 7.452947 31 C 11.961601 12.846334 12.884276 12.056514 11.149933 32 H 4.737103 4.859333 5.094179 5.076756 4.914625 33 H 4.143719 5.250148 6.185476 6.096082 5.182016 34 H 1.080740 2.123537 3.395163 3.828208 3.397172 35 H 3.403821 2.150777 1.085906 2.172043 3.397248 36 H 3.984109 4.918027 4.926832 3.949561 2.721487 37 H 7.466874 8.703870 9.383134 8.932051 7.786298 38 H 9.228930 10.393102 10.872896 10.257220 9.126605 39 H 11.285944 12.351031 12.669561 11.968170 10.913996 40 H 10.013586 10.767457 10.620270 9.712093 8.902812 41 H 7.591335 8.422005 8.369212 7.477186 6.563650 42 H 4.053421 5.008397 5.112066 4.184615 2.952288 43 H 4.412664 5.643513 6.137042 5.466668 4.188339 21 22 23 24 25 21 C 0.000000 22 C 1.384990 0.000000 23 C 3.818964 2.448484 0.000000 24 C 3.545978 2.238583 1.397495 0.000000 25 C 4.821483 3.619293 2.551577 1.474692 0.000000 26 C 6.038188 4.746767 3.026141 2.512291 1.402884 27 C 7.238184 6.005639 4.409690 3.784277 2.426394 28 C 7.441096 6.356166 5.224059 4.280087 2.805543 29 C 6.495306 5.567566 4.967605 3.766512 2.424880 30 C 5.128959 4.182205 3.791866 2.487339 1.403295 31 C 8.820825 7.770200 6.628253 5.709977 4.235447 32 H 6.570479 7.787849 9.867603 10.004122 11.343760 33 H 4.681396 5.309382 6.673788 7.268739 8.720222 34 H 3.923535 4.699539 6.416271 6.733378 8.108963 35 H 6.099928 7.225646 9.395537 9.131882 10.187548 36 H 1.082229 2.083646 4.473962 3.875938 4.928850 37 H 4.865140 3.509816 1.079022 2.228694 2.932968 38 H 6.216074 4.858906 2.725734 2.745806 2.164782 39 H 8.169749 6.892667 5.064616 4.658182 3.408143 40 H 6.976965 6.207633 5.910094 4.633281 3.406740 41 H 4.505455 3.794759 4.065157 2.677885 2.148140 42 H 2.712023 3.875002 6.073547 5.884784 7.078133 43 H 2.798456 3.476058 5.185511 5.374203 6.696652 26 27 28 29 30 26 C 0.000000 27 C 1.386807 0.000000 28 C 2.414252 1.402316 0.000000 29 C 2.787958 2.425047 1.402562 0.000000 30 C 2.415533 2.790866 2.415997 1.386666 0.000000 31 C 3.721343 2.453626 1.429905 2.456285 3.724079 32 H 12.473662 13.723179 13.955015 12.959136 11.631558 33 H 9.560955 10.918055 11.497581 10.814050 9.442906 34 H 9.158433 10.437661 10.787316 9.917638 8.564297 35 H 11.484924 12.521540 12.407047 11.220372 10.057241 36 H 6.250442 7.324592 7.325545 6.237001 4.938078 37 H 2.892853 4.221783 5.265100 5.291051 4.302360 38 H 1.083009 2.128958 3.387357 3.870765 3.404504 39 H 2.147881 1.082779 2.155335 3.405451 3.873621 40 H 3.870844 3.405179 2.155096 1.082899 2.146981 41 H 3.393475 3.872766 3.399000 2.145704 1.081940 42 H 8.239392 9.397878 9.555172 8.575892 7.292227 43 H 7.657525 8.921819 9.335763 8.568426 7.244741 31 32 33 34 35 31 C 0.000000 32 H 15.313033 0.000000 33 H 12.918041 4.167649 0.000000 34 H 12.174522 4.969002 3.654065 0.000000 35 H 13.622171 5.690670 7.152239 4.267694 0.000000 36 H 8.642997 6.758522 5.471762 4.540399 5.904835 37 H 6.596467 10.718898 7.293463 7.177373 10.333166 38 H 4.580697 12.465597 9.272550 9.101331 11.786422 39 H 2.672464 14.600091 11.624512 11.271500 13.514913 40 H 2.675821 13.306880 11.452441 10.406014 11.308794 41 H 4.599267 10.896942 9.029357 7.975173 9.147909 42 H 10.880028 4.603730 3.847913 4.505317 6.141647 43 H 10.714002 5.168193 2.789111 4.442704 7.213015 36 37 38 39 40 36 H 0.000000 37 H 5.550747 0.000000 38 H 6.597908 2.241290 0.000000 39 H 8.320097 4.669193 2.451947 0.000000 40 H 6.564981 6.311384 4.953609 4.298323 0.000000 41 H 4.142776 4.783700 4.297864 4.955525 2.477278 42 H 2.731649 7.044829 8.372732 10.304087 8.945852 43 H 3.384730 6.011562 7.568594 9.713347 9.134266 41 42 43 41 H 0.000000 42 H 6.605176 0.000000 43 H 6.784465 1.782895 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): 0.3306127 0.0573579 0.0543302 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 2799.3648522118 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.3167156908 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.31D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.15D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25339.chk" B after Tr= -0.006020 0.004242 -0.002961 Rot= 1.000000 -0.000081 0.000030 0.000243 Ang= -0.03 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. EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -1755.14628068 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0033 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 0.000000332 -0.000008215 0.000023160 2 9 -0.000010539 -0.000014884 -0.000012667 3 9 -0.000038830 -0.000013317 0.000010306 4 8 -0.000000559 -0.000103390 0.000025029 5 1 0.000005735 0.000000441 -0.000006025 6 7 -0.000018536 0.000025954 -0.000089444 7 7 -0.000034581 -0.000028209 0.000112753 8 7 -0.000085114 0.000082837 -0.000220233 9 7 -0.000013875 -0.000002129 0.000116847 10 7 0.000006900 0.000056446 -0.000019624 11 6 0.000044091 -0.000050154 -0.000038712 12 6 0.000099143 -0.000005069 0.000105426 13 6 0.000182441 -0.000012000 0.000129486 14 6 -0.000124056 0.000169408 -0.000091492 15 6 0.000116646 -0.000074641 0.000152679 16 6 -0.000009521 0.000018152 -0.000062249 17 6 0.000018213 -0.000018082 0.000032858 18 6 -0.000009916 0.000035473 0.000000512 19 6 0.000011085 0.000003809 0.000001437 20 6 -0.000011872 0.000013549 -0.000014175 21 6 -0.000036433 -0.000024238 0.000103057 22 6 0.000043424 -0.000015810 -0.000141482 23 6 0.000000993 -0.000057950 -0.000054568 24 6 0.000009427 0.000088142 -0.000039448 25 6 -0.000004191 0.000000341 0.000007911 26 6 0.000006013 -0.000007144 0.000006405 27 6 -0.000002069 -0.000011100 0.000026710 28 6 0.000013837 0.000057416 -0.000055251 29 6 -0.000000342 0.000004283 0.000001080 30 6 -0.000010935 -0.000002552 -0.000012789 31 6 -0.000018633 -0.000114031 0.000057641 32 1 0.000003036 -0.000000562 0.000001617 33 1 -0.000045148 0.000024815 0.000027299 34 1 -0.000035472 0.000001364 -0.000005675 35 1 0.000002483 -0.000010347 -0.000009082 36 1 0.000003786 0.000018804 -0.000040514 37 1 -0.000013049 0.000017414 0.000018656 38 1 0.000006584 0.000005015 -0.000004627 39 1 -0.000001615 0.000008758 0.000004751 40 1 -0.000001431 -0.000001867 0.000007300 41 1 0.000002920 -0.000005623 -0.000007222 42 1 -0.000029090 -0.000029251 -0.000035670 43 1 -0.000021281 -0.000021853 -0.000011973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220233 RMS 0.000054654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127642 RMS 0.000025905 Search for a local minimum. Step number 10 out of a maximum of 200 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 2 3 1 4 5 6 7 8 9 10 DE= -7.18D-07 DEPred=-8.46D-07 R= 8.49D-01 Trust test= 8.49D-01 RLast= 1.85D-02 DXMaxT set to 1.26D-01 ITU= 0 1 1 1 1 1 0 -1 -1 0 Eigenvalues --- 0.00084 0.00431 0.00892 0.00998 0.01071 Eigenvalues --- 0.01103 0.01343 0.01470 0.01505 0.01525 Eigenvalues --- 0.01695 0.01754 0.01773 0.01920 0.01980 Eigenvalues --- 0.02046 0.02055 0.02115 0.02120 0.02134 Eigenvalues --- 0.02156 0.02158 0.02188 0.02192 0.02195 Eigenvalues --- 0.02211 0.02224 0.02242 0.02279 0.02291 Eigenvalues --- 0.02351 0.02430 0.02507 0.02519 0.02952 Eigenvalues --- 0.04013 0.05194 0.05441 0.06031 0.06822 Eigenvalues --- 0.07635 0.08099 0.09496 0.12787 0.15851 Eigenvalues --- 0.15946 0.15988 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16023 0.16025 0.16315 Eigenvalues --- 0.16805 0.21138 0.22010 0.22295 0.22964 Eigenvalues --- 0.23141 0.23316 0.23426 0.23683 0.23980 Eigenvalues --- 0.24103 0.24607 0.24776 0.24888 0.24967 Eigenvalues --- 0.24994 0.25009 0.25071 0.25247 0.25387 Eigenvalues --- 0.25652 0.26470 0.27076 0.31665 0.34184 Eigenvalues --- 0.34428 0.34669 0.35105 0.35158 0.35328 Eigenvalues --- 0.35495 0.35527 0.35545 0.35615 0.35687 Eigenvalues --- 0.35885 0.36023 0.36036 0.36201 0.38656 Eigenvalues --- 0.40049 0.41000 0.41455 0.42159 0.42568 Eigenvalues --- 0.43471 0.43994 0.45106 0.45160 0.45229 Eigenvalues --- 0.46351 0.46428 0.46804 0.47885 0.48726 Eigenvalues --- 0.49449 0.49996 0.50430 0.51700 0.52323 Eigenvalues --- 0.53335 0.53916 0.54027 0.54237 0.57347 Eigenvalues --- 0.58192 0.62391 1.30725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.56173356D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25148 0.22252 -0.52132 -0.15564 0.13833 RFO-DIIS coefs: 0.09693 -0.03229 Iteration 1 RMS(Cart)= 0.00563685 RMS(Int)= 0.00000900 Iteration 2 RMS(Cart)= 0.00001532 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39175 0.00001 0.00017 -0.00001 0.00016 3.39191 R2 3.22438 -0.00001 0.00012 -0.00006 0.00007 3.22444 R3 2.56067 0.00002 0.00000 0.00003 0.00003 2.56071 R4 2.59375 -0.00002 -0.00001 -0.00001 -0.00002 2.59373 R5 1.82329 -0.00000 0.00001 -0.00001 -0.00000 1.82329 R6 2.69269 0.00010 0.00010 0.00008 0.00018 2.69287 R7 2.57953 -0.00002 0.00007 -0.00002 0.00006 2.57958 R8 2.49065 0.00007 -0.00006 0.00011 0.00005 2.49070 R9 2.57389 -0.00009 0.00017 -0.00014 0.00003 2.57392 R10 2.49480 0.00007 -0.00007 0.00009 0.00002 2.49482 R11 2.56072 -0.00005 0.00000 -0.00010 -0.00010 2.56062 R12 2.73112 0.00008 0.00014 -0.00007 0.00008 2.73119 R13 2.53257 0.00008 -0.00002 0.00010 0.00008 2.53264 R14 2.54272 -0.00006 0.00007 -0.00010 -0.00003 2.54269 R15 2.18354 -0.00000 -0.00000 -0.00000 -0.00000 2.18354 R16 2.03910 -0.00000 -0.00003 0.00002 -0.00001 2.03908 R17 2.03717 -0.00000 -0.00004 0.00003 -0.00001 2.03716 R18 2.94191 0.00009 0.00045 -0.00032 0.00013 2.94204 R19 2.05342 -0.00004 0.00005 -0.00010 -0.00005 2.05337 R20 2.06280 -0.00000 0.00001 0.00001 0.00002 2.06282 R21 2.97501 -0.00011 -0.00016 -0.00039 -0.00056 2.97446 R22 2.79498 0.00000 0.00024 0.00001 0.00025 2.79523 R23 2.64346 0.00006 -0.00004 0.00006 0.00002 2.64347 R24 2.63750 0.00001 0.00003 0.00007 0.00010 2.63760 R25 2.62061 -0.00002 0.00004 -0.00004 -0.00000 2.62061 R26 2.04230 -0.00000 -0.00008 0.00004 -0.00004 2.04227 R27 2.64037 0.00002 -0.00008 0.00003 -0.00005 2.64033 R28 2.59360 -0.00000 0.00003 -0.00001 0.00003 2.59363 R29 2.05206 -0.00000 -0.00004 0.00001 -0.00003 2.05203 R30 2.56913 0.00000 -0.00003 0.00002 -0.00001 2.56912 R31 2.61725 -0.00006 0.00011 -0.00015 -0.00005 2.61721 R32 2.04512 0.00001 -0.00006 0.00002 -0.00004 2.04507 R33 2.64088 0.00004 -0.00006 0.00007 0.00001 2.64089 R34 2.03906 -0.00000 -0.00002 0.00001 -0.00001 2.03905 R35 2.78676 0.00001 -0.00005 0.00001 -0.00005 2.78672 R36 2.65107 0.00001 0.00001 0.00000 0.00001 2.65107 R37 2.65184 -0.00000 -0.00001 -0.00000 -0.00002 2.65182 R38 2.62069 0.00001 0.00001 0.00001 0.00002 2.62070 R39 2.04659 -0.00000 -0.00003 0.00001 -0.00002 2.04658 R40 2.64999 -0.00000 -0.00001 0.00000 -0.00000 2.64999 R41 2.04615 -0.00000 -0.00002 0.00000 -0.00002 2.04613 R42 2.65046 0.00000 0.00001 -0.00000 0.00001 2.65047 R43 2.70213 0.00002 -0.00003 0.00004 0.00001 2.70214 R44 2.62042 0.00001 0.00000 0.00001 0.00001 2.62043 R45 2.04638 -0.00000 -0.00002 0.00000 -0.00002 2.04636 R46 2.04457 0.00000 -0.00001 0.00001 -0.00000 2.04457 A1 1.54831 -0.00000 -0.00001 -0.00002 -0.00003 1.54828 A2 1.90879 0.00000 -0.00014 -0.00009 -0.00023 1.90856 A3 1.79504 -0.00003 -0.00011 0.00005 -0.00006 1.79498 A4 1.78875 -0.00000 -0.00002 0.00000 -0.00002 1.78874 A5 1.90942 0.00004 -0.00011 0.00012 0.00001 1.90944 A6 2.10780 0.00005 -0.00007 0.00022 0.00015 2.10795 A7 2.26003 -0.00008 0.00024 -0.00024 0.00000 2.26003 A8 1.97086 -0.00000 0.00003 -0.00005 -0.00002 1.97084 A9 2.00693 -0.00000 0.00009 -0.00008 0.00001 2.00694 A10 2.15228 0.00000 -0.00007 0.00004 -0.00003 2.15225 A11 2.12396 0.00000 -0.00002 0.00004 0.00002 2.12398 A12 1.92452 0.00000 0.00015 -0.00010 0.00005 1.92457 A13 2.21780 0.00004 -0.00014 0.00025 0.00011 2.21791 A14 2.14084 -0.00004 -0.00000 -0.00015 -0.00016 2.14068 A15 1.95123 -0.00000 0.00088 -0.00095 -0.00007 1.95116 A16 1.87992 -0.00001 -0.00002 -0.00005 -0.00007 1.87985 A17 1.91327 0.00001 -0.00034 0.00043 0.00009 1.91336 A18 1.92206 -0.00000 0.00006 -0.00008 -0.00002 1.92204 A19 1.87991 -0.00001 -0.00026 0.00023 -0.00003 1.87988 A20 1.91763 0.00002 -0.00034 0.00045 0.00011 1.91774 A21 1.82310 -0.00003 0.00022 -0.00048 -0.00026 1.82285 A22 1.94602 0.00003 0.00003 -0.00002 0.00001 1.94604 A23 1.94963 0.00001 -0.00032 0.00019 -0.00013 1.94951 A24 1.91217 0.00001 0.00022 -0.00021 0.00001 1.91218 A25 1.95147 0.00002 -0.00046 0.00020 -0.00026 1.95121 A26 1.88192 -0.00003 0.00030 0.00028 0.00058 1.88250 A27 2.09362 0.00006 -0.00001 -0.00001 -0.00002 2.09360 A28 2.11892 -0.00002 0.00005 0.00011 0.00016 2.11908 A29 2.06638 -0.00004 -0.00004 -0.00010 -0.00014 2.06624 A30 2.08336 0.00001 0.00006 0.00004 0.00010 2.08346 A31 2.13363 0.00002 -0.00028 0.00009 -0.00019 2.13344 A32 2.06367 -0.00003 0.00020 -0.00008 0.00011 2.06379 A33 2.06600 -0.00001 0.00002 -0.00005 -0.00003 2.06597 A34 2.08693 -0.00000 -0.00002 -0.00000 -0.00002 2.08691 A35 2.12897 0.00001 0.00002 0.00005 0.00006 2.12903 A36 2.03602 -0.00001 -0.00011 -0.00001 -0.00012 2.03590 A37 2.08572 -0.00001 0.00011 -0.00003 0.00007 2.08579 A38 2.15939 0.00002 0.00000 0.00006 0.00006 2.15945 A39 2.14735 -0.00000 0.00015 -0.00003 0.00012 2.14746 A40 2.07000 -0.00002 0.00010 -0.00000 0.00010 2.07009 A41 2.11103 -0.00001 -0.00001 -0.00011 -0.00012 2.11092 A42 2.10037 0.00003 -0.00008 0.00009 0.00002 2.10039 A43 2.23791 0.00001 -0.00014 -0.00013 -0.00027 2.23764 A44 2.04355 -0.00005 0.00017 -0.00004 0.00012 2.04367 A45 2.00171 0.00004 -0.00003 0.00018 0.00015 2.00186 A46 1.95647 -0.00001 -0.00004 0.00003 -0.00001 1.95646 A47 2.19514 0.00003 0.00010 -0.00003 0.00006 2.19521 A48 2.13039 -0.00002 -0.00006 0.00000 -0.00006 2.13034 A49 1.94976 0.00001 -0.00001 0.00001 0.00000 1.94977 A50 2.10215 0.00002 0.00001 0.00012 0.00013 2.10228 A51 2.23110 -0.00003 -0.00001 -0.00014 -0.00015 2.23095 A52 1.99924 0.00001 0.00003 0.00003 0.00006 1.99930 A53 2.09659 0.00001 0.00004 0.00004 0.00007 2.09667 A54 2.18721 -0.00001 -0.00007 -0.00006 -0.00013 2.18707 A55 2.12253 0.00000 -0.00008 -0.00002 -0.00010 2.12243 A56 2.08701 -0.00001 0.00005 -0.00002 0.00003 2.08704 A57 2.07364 0.00001 0.00003 0.00004 0.00007 2.07371 A58 2.10946 -0.00000 -0.00001 -0.00002 -0.00003 2.10943 A59 2.10429 -0.00001 -0.00007 -0.00003 -0.00010 2.10419 A60 2.06935 0.00001 0.00008 0.00004 0.00012 2.06947 A61 2.09266 -0.00001 -0.00002 -0.00002 -0.00004 2.09262 A62 2.10061 0.00002 0.00000 0.00005 0.00005 2.10067 A63 2.08990 -0.00000 0.00001 -0.00002 -0.00001 2.08989 A64 2.08864 0.00001 0.00001 0.00004 0.00006 2.08869 A65 2.09554 -0.00003 -0.00000 -0.00006 -0.00006 2.09548 A66 2.09901 0.00002 -0.00001 0.00002 0.00000 2.09901 A67 2.09503 -0.00000 0.00001 -0.00002 -0.00002 2.09501 A68 2.08899 -0.00001 0.00000 -0.00002 -0.00002 2.08897 A69 2.09917 0.00001 -0.00001 0.00005 0.00004 2.09920 A70 2.10692 -0.00001 -0.00003 -0.00002 -0.00005 2.10688 A71 2.07789 -0.00001 0.00004 -0.00003 0.00001 2.07790 A72 2.09837 0.00001 -0.00001 0.00005 0.00004 2.09841 A73 3.13843 0.00013 -0.00017 0.00303 0.00286 3.14128 A74 3.14064 0.00003 -0.00002 0.00020 0.00018 3.14082 D1 -0.00750 0.00000 -0.00032 -0.00001 -0.00033 -0.00783 D2 3.08268 0.00001 -0.00042 -0.00001 -0.00043 3.08225 D3 -0.00140 -0.00000 0.00016 0.00009 0.00024 -0.00116 D4 3.12184 -0.00001 -0.00029 -0.00013 -0.00042 3.12142 D5 -2.87922 0.00000 -0.00401 0.00100 -0.00301 -2.88223 D6 -0.81559 0.00001 -0.00360 0.00046 -0.00314 -0.81873 D7 1.29147 -0.00000 -0.00342 0.00094 -0.00247 1.28899 D8 0.00387 -0.00002 0.00013 0.00020 0.00033 0.00421 D9 3.13945 -0.00001 -0.00008 0.00009 0.00001 3.13947 D10 -0.01117 0.00002 -0.00005 -0.00020 -0.00024 -0.01141 D11 3.12473 -0.00001 -0.00043 -0.00040 -0.00083 3.12390 D12 -0.01154 -0.00000 0.00012 -0.00002 0.00010 -0.01143 D13 -3.04690 -0.00002 -0.00042 -0.00096 -0.00137 -3.04827 D14 0.00478 0.00002 -0.00016 -0.00012 -0.00028 0.00450 D15 -3.13091 -0.00000 0.00005 -0.00001 0.00004 -3.13087 D16 0.01500 -0.00001 -0.00005 0.00014 0.00010 0.01510 D17 -3.12119 0.00002 0.00031 0.00033 0.00065 -3.12055 D18 3.03826 0.00002 0.00052 0.00123 0.00175 3.04002 D19 -0.09793 0.00004 0.00088 0.00142 0.00230 -0.09563 D20 1.73578 0.00001 0.00145 0.00004 0.00149 1.73727 D21 -0.37805 0.00002 0.00085 0.00076 0.00161 -0.37644 D22 -2.46404 0.00000 0.00146 0.00001 0.00147 -2.46257 D23 -1.27585 -0.00002 0.00082 -0.00114 -0.00032 -1.27617 D24 2.89350 -0.00000 0.00022 -0.00042 -0.00020 2.89330 D25 0.80751 -0.00002 0.00083 -0.00118 -0.00034 0.80717 D26 0.01474 -0.00000 0.00039 -0.00007 0.00033 0.01507 D27 -3.07763 -0.00001 0.00049 -0.00007 0.00042 -3.07721 D28 -0.01625 -0.00000 -0.00028 0.00014 -0.00014 -0.01639 D29 -3.14065 -0.00000 0.00001 0.00004 0.00005 -3.14060 D30 1.17413 0.00002 -0.00002 0.00005 0.00003 1.17416 D31 -0.91247 -0.00001 -0.00029 0.00044 0.00015 -0.91232 D32 -2.99777 0.00002 -0.00052 0.00009 -0.00042 -2.99820 D33 -3.01983 -0.00000 0.00057 -0.00069 -0.00012 -3.01995 D34 1.17675 -0.00003 0.00030 -0.00030 -0.00000 1.17675 D35 -0.90855 -0.00000 0.00007 -0.00065 -0.00057 -0.90912 D36 -0.92881 0.00002 0.00003 -0.00005 -0.00002 -0.92883 D37 -3.01541 -0.00001 -0.00024 0.00034 0.00010 -3.01531 D38 1.18247 0.00002 -0.00046 -0.00001 -0.00047 1.18200 D39 -0.08843 -0.00001 -0.00066 -0.00018 -0.00084 -0.08927 D40 -3.12931 -0.00001 -0.00058 -0.00025 -0.00083 -3.13014 D41 1.92097 -0.00002 -0.00024 -0.00089 -0.00114 1.91984 D42 -1.11991 -0.00002 -0.00016 -0.00097 -0.00113 -1.12104 D43 -2.23466 -0.00001 -0.00049 -0.00059 -0.00109 -2.23575 D44 1.00764 -0.00002 -0.00041 -0.00067 -0.00108 1.00656 D45 0.16505 -0.00001 0.00451 -0.00065 0.00387 0.16891 D46 -2.98247 -0.00001 0.00321 -0.00044 0.00277 -2.97970 D47 -1.87107 0.00001 0.00474 -0.00030 0.00444 -1.86663 D48 1.26460 0.00001 0.00343 -0.00009 0.00334 1.26794 D49 2.30907 0.00001 0.00456 -0.00036 0.00420 2.31327 D50 -0.83844 0.00001 0.00325 -0.00014 0.00310 -0.83534 D51 -3.07083 0.00001 0.00027 -0.00014 0.00013 -3.07070 D52 -0.00683 0.00001 -0.00008 0.00052 0.00043 -0.00639 D53 -0.02694 0.00001 0.00019 -0.00006 0.00014 -0.02680 D54 3.03706 0.00002 -0.00015 0.00060 0.00045 3.03751 D55 0.03581 -0.00002 -0.00033 0.00007 -0.00026 0.03556 D56 3.11389 -0.00000 -0.00009 -0.00028 -0.00037 3.11352 D57 -3.00660 -0.00003 -0.00025 -0.00000 -0.00026 -3.00685 D58 0.07148 -0.00001 -0.00001 -0.00035 -0.00037 0.07111 D59 -3.13769 -0.00000 -0.00033 0.00034 0.00002 -3.13767 D60 -0.05088 0.00000 -0.00006 0.00033 0.00028 -0.05060 D61 0.07839 -0.00001 0.00003 -0.00029 -0.00027 0.07812 D62 -3.11798 -0.00001 0.00029 -0.00030 -0.00001 -3.11799 D63 -3.11503 -0.00001 0.00001 -0.00020 -0.00019 -3.11522 D64 0.09291 -0.00000 0.00005 -0.00038 -0.00033 0.09258 D65 0.08199 -0.00001 -0.00026 -0.00019 -0.00045 0.08154 D66 -2.99326 -0.00001 -0.00023 -0.00037 -0.00059 -2.99385 D67 -0.03654 0.00001 0.00046 -0.00024 0.00022 -0.03632 D68 3.03562 0.00000 0.00042 -0.00006 0.00037 3.03599 D69 3.03683 0.00002 -0.00008 0.00016 0.00008 3.03691 D70 -0.03973 0.00000 -0.00033 0.00052 0.00019 -0.03954 D71 0.05641 -0.00000 -0.00134 -0.00001 -0.00135 0.05506 D72 -3.14140 0.00000 -0.00146 -0.00000 -0.00146 3.14033 D73 -3.07938 -0.00000 -0.00006 -0.00021 -0.00027 -3.07965 D74 0.00600 -0.00000 -0.00018 -0.00021 -0.00039 0.00561 D75 0.01021 0.00000 0.00003 -0.00015 -0.00012 0.01009 D76 3.13358 0.00000 -0.00028 -0.00004 -0.00032 3.13326 D77 -3.11135 0.00000 0.00052 0.00008 0.00060 -3.11075 D78 0.01202 0.00000 0.00021 0.00019 0.00040 0.01242 D79 -2.97556 0.00002 0.00377 0.00095 0.00472 -2.97084 D80 0.16479 0.00002 0.00373 0.00094 0.00467 0.16945 D81 0.18520 0.00002 0.00409 0.00084 0.00493 0.19013 D82 -2.95764 0.00002 0.00405 0.00083 0.00488 -2.95276 D83 -3.13652 -0.00000 0.00014 -0.00000 0.00014 -3.13638 D84 0.01937 0.00000 0.00043 0.00008 0.00050 0.01987 D85 0.00631 0.00000 0.00018 0.00001 0.00019 0.00650 D86 -3.12099 0.00000 0.00046 0.00009 0.00055 -3.12043 D87 3.13565 -0.00000 -0.00015 -0.00001 -0.00016 3.13549 D88 -0.00455 -0.00000 -0.00014 -0.00001 -0.00015 -0.00470 D89 -0.00716 -0.00000 -0.00019 -0.00002 -0.00021 -0.00736 D90 3.13583 -0.00000 -0.00018 -0.00002 -0.00020 3.13563 D91 -0.00126 0.00000 -0.00004 0.00001 -0.00004 -0.00130 D92 -3.13820 0.00000 0.00007 0.00002 0.00009 -3.13811 D93 3.12631 -0.00000 -0.00032 -0.00007 -0.00039 3.12592 D94 -0.01062 -0.00000 -0.00021 -0.00006 -0.00027 -0.01089 D95 -0.00304 -0.00000 -0.00009 -0.00002 -0.00010 -0.00314 D96 3.14086 -0.00000 -0.00003 -0.00002 -0.00005 3.14081 D97 3.13392 -0.00000 -0.00020 -0.00003 -0.00022 3.13370 D98 -0.00536 -0.00000 -0.00014 -0.00004 -0.00017 -0.00553 D99 0.00220 0.00000 0.00008 0.00001 0.00009 0.00228 D100 -3.13962 0.00000 0.00007 0.00001 0.00007 -3.13955 D101 3.14147 0.00000 0.00002 0.00001 0.00003 3.14151 D102 -0.00034 0.00000 0.00000 0.00002 0.00002 -0.00032 D103 0.00296 0.00000 0.00006 0.00001 0.00007 0.00303 D104 -3.14004 0.00000 0.00005 0.00001 0.00006 -3.13998 D105 -3.13840 0.00000 0.00007 0.00001 0.00008 -3.13832 D106 0.00178 0.00000 0.00006 0.00001 0.00007 0.00185 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.030256 0.001800 NO RMS Displacement 0.005637 0.001200 NO Predicted change in Energy=-6.903688D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.166314 5.316998 7.767481 2 9 0 -0.097637 7.466503 1.211236 3 9 0 2.959643 10.175632 4.840597 4 8 0 2.628878 5.914996 5.046482 5 1 0 1.680763 5.749170 4.979399 6 7 0 4.977150 6.108645 1.593901 7 7 0 4.868154 8.149595 2.569391 8 7 0 4.703744 7.165290 3.496390 9 7 0 1.843813 7.702535 8.783832 10 7 0 -0.068017 9.162641 16.011316 11 6 0 5.030809 7.465263 1.452178 12 6 0 4.762081 5.957240 2.885413 13 6 0 4.377227 7.487275 4.866995 14 6 0 2.856502 7.317582 5.154067 15 6 0 2.025640 8.120502 4.085186 16 6 0 1.280781 7.434342 3.120200 17 6 0 0.621752 8.151405 2.132971 18 6 0 0.628093 9.548285 2.103747 19 6 0 1.401930 10.180178 3.044819 20 6 0 2.104130 9.511296 3.997605 21 6 0 2.489644 7.830102 6.492235 22 6 0 2.157067 7.106243 7.625174 23 6 0 1.752294 5.484375 9.414308 24 6 0 1.628706 6.826824 9.782493 25 6 0 1.271698 7.312115 11.128480 26 6 0 1.238284 6.451108 12.235570 27 6 0 0.894425 6.922847 13.493538 28 6 0 0.576232 8.277232 13.669259 29 6 0 0.611915 9.147196 12.569676 30 6 0 0.957849 8.666986 11.315647 31 6 0 0.220272 8.767192 14.964588 32 1 0 5.198828 7.956110 0.506049 33 1 0 4.638344 5.028888 3.419243 34 1 0 1.254853 6.355008 3.072002 35 1 0 -0.010811 10.071391 1.398541 36 1 0 2.480254 8.904330 6.623055 37 1 0 1.601108 4.612340 10.031544 38 1 0 1.494375 5.404430 12.127062 39 1 0 0.874370 6.251757 14.343022 40 1 0 0.368097 10.193507 12.705444 41 1 0 0.987829 9.335583 10.465548 42 1 0 4.678959 8.515715 5.045781 43 1 0 4.918655 6.819348 5.539536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.261557 0.000000 3 F 5.727333 5.464302 0.000000 4 O 2.824075 4.954814 4.278412 0.000000 5 H 2.862854 4.506772 4.609595 0.964843 0.000000 6 N 6.829392 5.267227 5.581376 4.179976 4.738881 7 N 6.507203 5.193292 3.592439 4.017931 4.661507 8 N 5.300657 5.325967 3.729737 2.875951 3.652825 9 N 2.612999 7.821071 4.786480 4.216563 4.279711 10 N 9.367071 14.896984 11.617997 11.749384 11.679606 11 C 7.259713 5.134103 4.808036 4.592562 5.158399 12 C 5.566193 5.357015 4.986617 3.036867 3.731299 13 C 4.243944 5.778358 3.039326 2.358177 3.210072 14 C 3.362830 4.929000 2.877039 1.425003 1.967940 15 C 4.630197 3.632576 2.380455 2.480372 2.557689 16 C 5.183102 2.354828 3.645958 2.799347 2.540947 17 C 6.493631 1.355067 4.110287 4.185526 3.872259 18 C 7.235178 2.378461 3.649662 5.085629 4.879627 19 C 6.821902 3.602049 2.377248 4.868659 4.842952 20 C 5.639855 4.097903 1.372545 3.782707 3.911106 21 C 2.836633 5.891960 2.906943 2.403584 2.696894 22 C 1.794919 6.808237 4.221273 2.879467 3.011418 23 C 1.706302 8.639530 6.662163 4.475682 4.443383 24 C 2.574659 8.766750 6.116228 4.925604 4.922780 25 C 4.009632 10.012525 7.112410 6.386281 6.357777 26 C 4.702261 11.151307 8.456996 7.341944 7.303459 27 C 6.081462 12.334290 9.472018 8.681984 8.630551 28 C 6.791343 12.502549 9.339692 9.173102 9.117278 29 C 6.336217 11.504015 8.142983 8.432894 8.384588 30 C 5.027155 10.230070 6.943304 7.047567 7.013151 31 C 8.215185 13.818377 10.582204 10.597415 10.533066 32 H 8.299967 5.365589 5.359900 5.602350 6.103952 33 H 5.010101 5.766002 5.597075 2.733321 3.420552 34 H 4.894462 2.554820 4.542180 2.445430 2.046119 35 H 8.240603 2.613056 4.547770 6.127892 5.862215 36 H 3.778521 6.164467 2.241245 3.382867 3.646344 37 H 2.437618 9.424958 7.729279 5.253957 5.179082 38 H 4.411926 11.222384 8.831985 7.189046 7.158398 39 H 6.766138 13.223623 10.490054 9.466644 9.411710 40 H 7.169198 11.822448 8.280836 9.059607 9.009272 41 H 4.981708 9.503367 6.019453 6.615114 6.590929 42 H 4.894163 6.214535 2.398640 3.311581 4.080117 43 H 3.846580 6.657040 3.948530 2.510784 3.455862 6 7 8 9 10 6 N 0.000000 7 N 2.264716 0.000000 8 N 2.193334 1.362062 0.000000 9 N 8.003336 6.925733 6.035303 0.000000 10 N 15.576985 14.355396 13.541879 7.617318 0.000000 11 C 1.365056 1.320201 2.091831 7.997899 15.519266 12 C 1.318022 2.217553 1.355021 6.808354 14.348999 13 C 3.601899 2.441037 1.445284 4.669704 12.114576 14 C 4.316649 3.379281 2.486642 3.787997 11.394600 15 C 4.354938 3.221547 2.903679 4.720702 12.153273 16 C 4.213100 3.699219 3.454068 5.697864 13.076205 17 C 4.840761 4.268770 4.415200 6.777083 13.932223 18 C 5.568246 4.489017 4.922301 7.036213 13.930318 19 C 5.609345 4.045245 4.493934 6.266598 13.089163 20 C 5.060640 3.396153 3.537365 5.123216 12.213478 21 C 5.757150 4.598706 3.784086 2.384279 9.946366 22 C 6.732335 5.830911 4.851383 1.340216 8.916678 23 C 8.482227 7.979027 6.823364 2.307836 7.769407 24 C 8.875861 8.017019 7.006106 1.345535 6.865358 25 C 10.299851 9.321689 8.369547 2.444815 5.390860 26 C 11.284570 10.464025 9.428295 3.721187 4.828571 27 C 12.606861 11.688988 10.701060 4.867298 3.504594 28 C 13.033999 11.901427 11.034494 5.079807 2.585389 29 C 12.196545 10.914050 10.148672 4.235237 3.508195 30 C 10.826460 9.594539 8.799295 2.850471 4.831913 31 C 14.438526 13.252363 12.417213 6.478513 1.155479 32 H 2.155387 2.098609 3.132514 8.935441 16.419765 33 H 2.147682 3.242510 2.138795 6.613365 14.064069 34 H 4.012602 4.065600 3.568124 5.898110 13.306338 35 H 6.373483 5.372941 5.922282 7.974562 14.641117 36 H 6.272379 4.764859 4.212387 2.553101 9.731385 37 H 9.210343 8.880850 7.671515 3.341406 7.697330 38 H 11.116345 10.500828 9.374923 4.071926 5.626069 39 H 13.393781 12.576585 11.538981 5.826592 3.484902 40 H 12.704167 11.276864 10.619539 4.874600 3.490226 41 H 10.248607 8.877657 8.190688 2.495541 5.648032 42 H 4.218812 2.510447 2.055449 4.761548 11.966423 43 H 4.009558 3.254822 2.083341 4.556329 11.832840 11 12 13 14 15 11 C 0.000000 12 C 2.097740 0.000000 13 C 3.476871 2.532940 0.000000 14 C 4.295742 3.260146 1.556859 0.000000 15 C 4.048840 3.688803 2.557765 1.574014 0.000000 16 C 4.104384 3.788985 3.555569 2.575489 1.398867 17 C 4.513763 4.745825 4.692499 3.849206 2.404787 18 C 4.914003 5.531407 5.093064 4.387060 2.813859 19 C 4.803752 5.399003 4.407317 3.841766 2.390323 20 C 4.385305 4.575258 3.165354 2.591495 1.395757 21 C 5.656218 4.656259 2.514340 1.479174 2.468506 22 C 6.818590 5.529163 3.561159 2.576867 3.684768 23 C 8.835615 7.204782 5.619603 4.767554 5.951758 24 C 9.020868 7.625217 5.670334 4.813591 5.855807 25 C 10.381965 9.053542 6.991509 6.181040 7.129511 26 C 11.475770 10.004323 8.076045 7.315537 8.356768 27 C 12.743557 11.332409 9.320179 8.576266 9.551499 28 C 13.029184 11.798095 9.620367 8.867303 9.694319 29 C 12.081154 11.008390 8.732938 7.960962 8.662523 30 C 10.738769 9.637621 7.393847 6.587172 7.329283 31 C 14.402135 13.207207 10.994537 10.261452 11.047124 32 H 1.079037 3.138089 4.462363 5.243880 4.786059 33 H 3.155836 1.078018 2.864932 3.379747 4.102167 34 H 4.256095 3.534640 3.775347 2.797646 2.176608 35 H 5.675625 6.474375 6.161389 5.468906 3.895018 36 H 5.942576 5.278450 2.947931 2.194825 2.694780 37 H 9.669930 7.928915 6.530287 5.717003 6.917124 38 H 11.432696 9.817921 8.084408 7.357866 8.504767 39 H 13.598619 12.102803 10.177996 9.460535 10.490035 40 H 12.482796 11.562269 9.210760 8.454963 9.019626 41 H 10.054085 9.116832 6.800592 5.981313 6.577423 42 H 3.760482 3.349610 1.086598 2.183712 2.849392 43 H 4.139599 2.795016 1.091597 2.156223 3.489652 16 17 18 19 20 16 C 0.000000 17 C 1.386765 0.000000 18 C 2.434734 1.397200 0.000000 19 C 2.749541 2.357130 1.372489 0.000000 20 C 2.400308 2.742919 2.401406 1.359519 0.000000 21 C 3.603970 4.753466 5.067184 4.311689 3.032856 22 C 4.601122 5.797745 6.227960 5.567672 4.352739 23 C 6.606095 7.836392 8.439401 7.921093 6.758738 24 C 6.698976 7.828388 8.207966 7.529453 6.395103 25 C 8.009219 9.057926 9.319898 8.578365 7.508577 26 C 9.168344 10.263217 10.612194 9.919811 8.830543 27 C 10.393125 11.430056 11.691501 10.956437 9.916461 28 C 10.606107 11.537064 11.635263 10.825051 9.869057 29 C 9.626726 10.484107 10.473624 9.613225 8.708598 30 C 8.293916 9.203277 9.259834 8.419831 7.455237 31 C 11.966231 12.852656 12.890991 12.061250 11.152458 32 H 4.738894 4.861547 5.096987 5.080183 4.918000 33 H 4.141119 5.247630 6.183655 6.095109 5.181575 34 H 1.080721 2.123591 3.395197 3.828093 3.397082 35 H 3.403872 2.150784 1.085889 2.172074 3.397326 36 H 3.983666 4.917497 4.926390 3.948968 2.720820 37 H 7.472147 8.710429 9.389370 8.936153 7.788531 38 H 9.235244 10.401403 10.880662 10.261747 9.128319 39 H 11.292272 12.359523 12.677838 11.973312 10.916251 40 H 10.016131 10.770872 10.624494 9.715795 8.905373 41 H 7.593068 8.424258 8.372237 7.480110 6.565919 42 H 4.052757 5.007805 5.111876 4.184878 2.952896 43 H 4.411976 5.642910 6.136829 5.466823 4.188757 21 22 23 24 25 21 C 0.000000 22 C 1.384966 0.000000 23 C 3.818982 2.448529 0.000000 24 C 3.545924 2.238585 1.397499 0.000000 25 C 4.821460 3.619312 2.551469 1.474667 0.000000 26 C 6.037666 4.746484 3.026268 2.512206 1.402888 27 C 7.237823 6.005464 4.409678 3.784210 2.426389 28 C 7.441152 6.356195 5.223771 4.279993 2.805474 29 C 6.495836 5.567861 4.967199 3.766481 2.424846 30 C 5.129529 4.182538 3.791470 2.487329 1.403285 31 C 8.820938 7.770258 6.627939 5.709888 4.235382 32 H 6.571908 7.788230 9.866364 10.003673 11.343418 33 H 4.680490 5.306787 6.669149 7.265084 8.716637 34 H 3.924106 4.702098 6.421082 6.737438 8.113149 35 H 6.100933 7.229299 9.402222 9.138156 10.194615 36 H 1.082205 2.083701 4.474048 3.875979 4.928957 37 H 4.865202 3.509880 1.079019 2.228615 2.932672 38 H 6.214959 4.858222 2.726160 2.745588 2.164720 39 H 8.169157 6.892382 5.064765 4.658127 3.408152 40 H 6.977865 6.208120 5.909611 4.633285 3.406718 41 H 4.506566 3.795365 4.064642 2.677902 2.148135 42 H 2.712083 3.872960 6.069466 5.881568 7.075120 43 H 2.798098 3.472545 5.178982 5.369032 6.691743 26 27 28 29 30 26 C 0.000000 27 C 1.386817 0.000000 28 C 2.414231 1.402314 0.000000 29 C 2.787984 2.425090 1.402567 0.000000 30 C 2.415578 2.790924 2.415995 1.386673 0.000000 31 C 3.721308 2.453584 1.429910 2.456296 3.724088 32 H 12.471271 13.721166 13.954986 12.961078 11.633514 33 H 9.555664 10.913085 11.494143 10.812169 9.441132 34 H 9.164087 10.443217 10.791540 9.920459 8.566863 35 H 11.493820 12.530832 12.415078 11.226584 10.062786 36 H 6.249889 7.324252 7.325814 6.237946 4.939075 37 H 2.893171 4.221759 5.264483 5.290135 4.301494 38 H 1.083001 2.129035 3.387382 3.870780 3.404486 39 H 2.147913 1.082768 2.155317 3.405467 3.873667 40 H 3.870861 3.405192 2.155080 1.082889 2.147000 41 H 3.393509 3.872821 3.399012 2.145730 1.081938 42 H 8.233706 9.392792 9.552677 8.576049 7.292514 43 H 7.649680 8.914668 9.331371 8.566782 7.243287 31 32 33 34 35 31 C 0.000000 32 H 15.313171 0.000000 33 H 12.914691 4.167670 0.000000 34 H 12.178776 4.970169 3.650641 0.000000 35 H 13.630553 5.693092 7.150155 4.267772 0.000000 36 H 8.643350 6.760734 5.471819 4.539893 5.904489 37 H 6.595788 10.717250 7.288404 7.182758 10.340612 38 H 4.580727 12.461219 9.265618 9.107968 11.796071 39 H 2.672377 14.596834 11.618599 11.277913 13.525263 40 H 2.675810 13.310415 11.451716 10.407863 11.313909 41 H 4.599301 10.900783 9.029080 7.976193 9.151465 42 H 10.877769 4.603540 3.847757 4.504326 6.141371 43 H 10.709832 5.167854 2.789258 4.441597 7.212716 36 37 38 39 40 36 H 0.000000 37 H 5.550844 0.000000 38 H 6.596616 2.242764 0.000000 39 H 8.319429 4.669548 2.452111 0.000000 40 H 6.566478 6.310268 4.953614 4.298298 0.000000 41 H 4.144643 4.782624 4.297811 4.955568 2.477344 42 H 2.733701 7.040407 8.364581 10.297529 8.948126 43 H 3.386291 6.004593 7.557988 9.704626 9.134701 41 42 43 41 H 0.000000 42 H 6.608366 0.000000 43 H 6.785900 1.782950 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): 0.3306571 0.0573501 0.0543102 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 2799.2426509044 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.1945146668 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.31D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.16D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25339.chk" B after Tr= -0.004958 0.003181 -0.001968 Rot= 1.000000 -0.000053 0.000023 0.000197 Ang= -0.02 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. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -1755.14628124 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0033 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 0.000013235 0.000010779 0.000033804 2 9 -0.000010051 -0.000009353 -0.000008855 3 9 -0.000015411 -0.000023812 0.000021665 4 8 0.000001434 -0.000080114 0.000042072 5 1 -0.000011297 -0.000008304 -0.000018323 6 7 -0.000084844 0.000054363 -0.000071488 7 7 -0.000044623 -0.000031023 0.000127169 8 7 -0.000053469 0.000113296 -0.000204933 9 7 -0.000020583 -0.000007664 0.000113279 10 7 0.000012349 -0.000045280 0.000022397 11 6 0.000085473 -0.000077692 -0.000017896 12 6 0.000105014 -0.000036278 0.000084539 13 6 0.000131093 -0.000011778 0.000080012 14 6 -0.000098298 0.000154026 -0.000027405 15 6 0.000062225 -0.000034115 0.000104395 16 6 -0.000001258 0.000015331 -0.000047970 17 6 0.000023056 -0.000025786 0.000022730 18 6 -0.000005313 0.000036190 0.000024204 19 6 0.000005104 0.000000330 -0.000008414 20 6 -0.000004275 -0.000009317 -0.000029119 21 6 -0.000011606 -0.000062923 0.000057855 22 6 0.000017115 -0.000008634 -0.000119585 23 6 -0.000008254 -0.000052113 -0.000063523 24 6 0.000025675 0.000082217 -0.000052970 25 6 -0.000003749 -0.000008220 0.000020632 26 6 0.000004282 -0.000000038 0.000001138 27 6 0.000001950 0.000002608 -0.000009016 28 6 0.000021172 -0.000064714 0.000001208 29 6 -0.000004163 0.000013884 0.000007013 30 6 -0.000010940 -0.000009435 0.000003462 31 6 -0.000031932 0.000105085 -0.000030927 32 1 -0.000000486 0.000004245 -0.000001629 33 1 -0.000014414 0.000013203 0.000021639 34 1 -0.000031017 -0.000006509 -0.000007128 35 1 -0.000002150 -0.000005261 -0.000014082 36 1 0.000010514 0.000021452 -0.000026907 37 1 -0.000012502 0.000009482 0.000018830 38 1 0.000007438 -0.000005906 -0.000006494 39 1 -0.000000767 0.000000393 0.000007349 40 1 -0.000002926 0.000003913 0.000007705 41 1 0.000002065 -0.000000039 -0.000008543 42 1 -0.000025351 -0.000004593 -0.000027590 43 1 -0.000019516 -0.000011895 -0.000020300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204933 RMS 0.000048115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112632 RMS 0.000023525 Search for a local minimum. Step number 11 out of a maximum of 200 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 2 3 1 4 5 6 7 8 9 10 11 DE= -5.55D-07 DEPred=-6.90D-07 R= 8.05D-01 Trust test= 8.05D-01 RLast= 1.56D-02 DXMaxT set to 1.26D-01 ITU= 0 0 1 1 1 1 1 0 -1 -1 0 Eigenvalues --- 0.00073 0.00443 0.00749 0.00994 0.01055 Eigenvalues --- 0.01109 0.01352 0.01475 0.01494 0.01515 Eigenvalues --- 0.01725 0.01754 0.01773 0.01928 0.01978 Eigenvalues --- 0.02046 0.02055 0.02115 0.02119 0.02130 Eigenvalues --- 0.02155 0.02158 0.02187 0.02192 0.02197 Eigenvalues --- 0.02208 0.02237 0.02262 0.02287 0.02293 Eigenvalues --- 0.02384 0.02429 0.02504 0.02583 0.03977 Eigenvalues --- 0.04783 0.05326 0.05712 0.06769 0.06956 Eigenvalues --- 0.07651 0.08148 0.09507 0.12792 0.15804 Eigenvalues --- 0.15876 0.15962 0.15992 0.15999 0.16000 Eigenvalues --- 0.16002 0.16006 0.16011 0.16036 0.16117 Eigenvalues --- 0.16822 0.21147 0.22033 0.22264 0.22963 Eigenvalues --- 0.23142 0.23202 0.23407 0.23705 0.23926 Eigenvalues --- 0.24092 0.24398 0.24724 0.24890 0.24970 Eigenvalues --- 0.24988 0.25025 0.25078 0.25251 0.25462 Eigenvalues --- 0.25615 0.26302 0.26836 0.31578 0.34209 Eigenvalues --- 0.34460 0.34667 0.35109 0.35162 0.35304 Eigenvalues --- 0.35518 0.35543 0.35568 0.35622 0.35690 Eigenvalues --- 0.35903 0.36024 0.36067 0.36222 0.38623 Eigenvalues --- 0.39814 0.41010 0.41458 0.42051 0.42168 Eigenvalues --- 0.43450 0.43974 0.45152 0.45179 0.45282 Eigenvalues --- 0.46136 0.46422 0.46753 0.47889 0.48512 Eigenvalues --- 0.49492 0.50013 0.50624 0.51782 0.52388 Eigenvalues --- 0.53593 0.53895 0.54032 0.54356 0.57248 Eigenvalues --- 0.59036 0.61967 1.30728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.95820446D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00738 0.42189 -0.16840 -0.62561 0.15781 RFO-DIIS coefs: 0.15109 0.04911 0.00674 Iteration 1 RMS(Cart)= 0.00255726 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39191 -0.00000 0.00012 -0.00004 0.00008 3.39198 R2 3.22444 -0.00003 0.00006 -0.00007 -0.00002 3.22443 R3 2.56071 0.00002 0.00002 0.00002 0.00004 2.56075 R4 2.59373 -0.00001 0.00001 -0.00001 -0.00001 2.59373 R5 1.82329 0.00001 -0.00006 0.00006 0.00000 1.82329 R6 2.69287 0.00009 0.00011 0.00009 0.00021 2.69307 R7 2.57958 -0.00004 0.00009 -0.00010 -0.00001 2.57957 R8 2.49070 0.00005 0.00003 0.00006 0.00009 2.49079 R9 2.57392 -0.00011 0.00006 -0.00018 -0.00012 2.57381 R10 2.49482 0.00006 0.00000 0.00007 0.00008 2.49490 R11 2.56062 -0.00002 -0.00009 -0.00000 -0.00009 2.56053 R12 2.73119 0.00005 0.00011 0.00002 0.00013 2.73132 R13 2.53264 0.00007 0.00004 0.00008 0.00012 2.53276 R14 2.54269 -0.00007 -0.00001 -0.00007 -0.00008 2.54261 R15 2.18354 0.00000 -0.00001 0.00000 -0.00000 2.18354 R16 2.03908 0.00000 -0.00004 0.00004 -0.00001 2.03908 R17 2.03716 0.00000 -0.00004 0.00003 -0.00001 2.03715 R18 2.94204 0.00008 0.00019 0.00007 0.00026 2.94230 R19 2.05337 -0.00002 -0.00003 -0.00001 -0.00005 2.05333 R20 2.06282 -0.00001 0.00002 -0.00004 -0.00002 2.06280 R21 2.97446 -0.00008 -0.00033 -0.00011 -0.00044 2.97402 R22 2.79523 -0.00003 0.00017 -0.00005 0.00012 2.79536 R23 2.64347 0.00004 -0.00001 0.00007 0.00006 2.64354 R24 2.63760 -0.00003 0.00012 -0.00008 0.00004 2.63764 R25 2.62061 -0.00002 -0.00001 -0.00002 -0.00003 2.62058 R26 2.04227 0.00001 -0.00006 0.00006 -0.00001 2.04226 R27 2.64033 0.00003 -0.00004 0.00003 -0.00001 2.64032 R28 2.59363 -0.00001 0.00004 -0.00003 0.00001 2.59364 R29 2.05203 0.00001 -0.00006 0.00005 -0.00001 2.05202 R30 2.56912 -0.00000 -0.00001 0.00001 0.00001 2.56913 R31 2.61721 -0.00006 -0.00004 -0.00005 -0.00010 2.61711 R32 2.04507 0.00002 -0.00006 0.00005 -0.00001 2.04506 R33 2.64089 0.00004 0.00002 0.00003 0.00005 2.64094 R34 2.03905 0.00000 -0.00004 0.00004 0.00000 2.03905 R35 2.78672 0.00001 -0.00005 0.00005 -0.00001 2.78671 R36 2.65107 -0.00000 0.00002 -0.00001 0.00000 2.65108 R37 2.65182 0.00000 -0.00000 -0.00000 -0.00001 2.65182 R38 2.62070 0.00001 0.00001 0.00001 0.00002 2.62072 R39 2.04658 0.00001 -0.00006 0.00006 -0.00000 2.04657 R40 2.64999 0.00001 -0.00001 0.00001 0.00000 2.64999 R41 2.04613 0.00001 -0.00005 0.00004 -0.00001 2.04613 R42 2.65047 -0.00001 -0.00000 0.00000 -0.00000 2.65046 R43 2.70214 0.00002 -0.00002 0.00004 0.00003 2.70216 R44 2.62043 0.00000 0.00000 0.00001 0.00001 2.62044 R45 2.04636 0.00001 -0.00005 0.00004 -0.00001 2.04636 R46 2.04457 0.00001 -0.00003 0.00004 0.00000 2.04457 A1 1.54828 -0.00000 -0.00004 0.00005 0.00001 1.54829 A2 1.90856 0.00001 -0.00017 0.00011 -0.00006 1.90851 A3 1.79498 -0.00002 -0.00005 -0.00001 -0.00006 1.79492 A4 1.78874 -0.00001 -0.00009 0.00006 -0.00003 1.78871 A5 1.90944 0.00004 0.00008 -0.00001 0.00007 1.90950 A6 2.10795 0.00002 0.00008 0.00011 0.00019 2.10814 A7 2.26003 -0.00006 -0.00001 -0.00008 -0.00009 2.25993 A8 1.97084 -0.00001 -0.00002 0.00001 -0.00001 1.97083 A9 2.00694 0.00000 0.00005 -0.00004 0.00001 2.00696 A10 2.15225 0.00000 -0.00003 0.00001 -0.00001 2.15223 A11 2.12398 -0.00000 -0.00003 0.00003 0.00000 2.12398 A12 1.92457 -0.00002 0.00001 0.00000 0.00001 1.92458 A13 2.21791 0.00004 0.00009 0.00008 0.00016 2.21808 A14 2.14068 -0.00002 -0.00010 -0.00008 -0.00018 2.14050 A15 1.95116 0.00001 0.00012 -0.00013 -0.00001 1.95115 A16 1.87985 -0.00001 -0.00001 -0.00009 -0.00010 1.87976 A17 1.91336 -0.00000 -0.00008 0.00007 -0.00001 1.91335 A18 1.92204 -0.00001 0.00011 -0.00017 -0.00006 1.92198 A19 1.87988 -0.00000 -0.00014 0.00011 -0.00002 1.87986 A20 1.91774 0.00002 -0.00000 0.00021 0.00021 1.91795 A21 1.82285 -0.00000 -0.00001 -0.00009 -0.00010 1.82274 A22 1.94604 0.00003 0.00001 0.00010 0.00011 1.94615 A23 1.94951 -0.00001 -0.00028 0.00014 -0.00014 1.94937 A24 1.91218 -0.00002 0.00016 -0.00016 -0.00000 1.91218 A25 1.95121 0.00002 -0.00014 0.00004 -0.00010 1.95111 A26 1.88250 -0.00001 0.00025 -0.00002 0.00022 1.88272 A27 2.09360 0.00008 -0.00015 0.00027 0.00012 2.09371 A28 2.11908 -0.00007 0.00029 -0.00027 0.00002 2.11910 A29 2.06624 -0.00002 -0.00014 -0.00002 -0.00016 2.06609 A30 2.08346 -0.00001 0.00009 -0.00002 0.00007 2.08354 A31 2.13344 0.00003 -0.00013 0.00014 0.00001 2.13345 A32 2.06379 -0.00002 0.00002 -0.00009 -0.00006 2.06372 A33 2.06597 -0.00001 -0.00004 -0.00000 -0.00004 2.06593 A34 2.08691 -0.00000 0.00001 -0.00002 -0.00001 2.08690 A35 2.12903 0.00001 0.00004 0.00002 0.00006 2.12909 A36 2.03590 -0.00000 -0.00007 0.00000 -0.00007 2.03583 A37 2.08579 -0.00001 0.00002 -0.00001 0.00001 2.08580 A38 2.15945 0.00001 0.00004 0.00004 0.00007 2.15952 A39 2.14746 -0.00001 0.00005 -0.00004 0.00001 2.14748 A40 2.07009 -0.00005 0.00016 -0.00019 -0.00003 2.07006 A41 2.11092 0.00002 -0.00015 0.00007 -0.00008 2.11084 A42 2.10039 0.00003 0.00003 0.00007 0.00011 2.10049 A43 2.23764 0.00002 -0.00023 0.00016 -0.00007 2.23757 A44 2.04367 -0.00004 0.00009 -0.00017 -0.00009 2.04359 A45 2.00186 0.00002 0.00014 0.00002 0.00015 2.00201 A46 1.95646 -0.00001 0.00001 -0.00005 -0.00003 1.95643 A47 2.19521 0.00001 0.00007 0.00000 0.00008 2.19529 A48 2.13034 -0.00000 -0.00007 0.00003 -0.00005 2.13029 A49 1.94977 0.00000 0.00002 -0.00002 -0.00000 1.94976 A50 2.10228 0.00002 0.00006 0.00009 0.00016 2.10244 A51 2.23095 -0.00003 -0.00009 -0.00007 -0.00016 2.23080 A52 1.99930 0.00001 0.00002 0.00002 0.00004 1.99934 A53 2.09667 0.00001 0.00004 0.00002 0.00006 2.09672 A54 2.18707 -0.00001 -0.00007 -0.00004 -0.00010 2.18697 A55 2.12243 0.00001 -0.00006 0.00002 -0.00004 2.12239 A56 2.08704 -0.00001 0.00002 -0.00003 -0.00001 2.08703 A57 2.07371 0.00001 0.00004 0.00001 0.00005 2.07376 A58 2.10943 -0.00001 -0.00002 -0.00001 -0.00003 2.10940 A59 2.10419 -0.00000 -0.00004 -0.00002 -0.00006 2.10413 A60 2.06947 0.00001 0.00006 0.00003 0.00009 2.06956 A61 2.09262 -0.00000 -0.00003 0.00001 -0.00002 2.09259 A62 2.10067 0.00001 0.00004 0.00001 0.00005 2.10071 A63 2.08989 -0.00000 -0.00000 -0.00002 -0.00002 2.08987 A64 2.08869 0.00001 0.00005 -0.00000 0.00005 2.08875 A65 2.09548 0.00002 -0.00001 0.00002 0.00000 2.09548 A66 2.09901 -0.00003 -0.00004 -0.00002 -0.00005 2.09896 A67 2.09501 -0.00001 -0.00002 -0.00001 -0.00003 2.09498 A68 2.08897 -0.00000 -0.00001 -0.00001 -0.00002 2.08895 A69 2.09920 0.00001 0.00003 0.00003 0.00005 2.09926 A70 2.10688 0.00000 -0.00003 0.00001 -0.00002 2.10686 A71 2.07790 -0.00001 0.00001 -0.00003 -0.00002 2.07788 A72 2.09841 0.00000 0.00002 0.00002 0.00003 2.09844 A73 3.14128 -0.00011 -0.00066 -0.00089 -0.00156 3.13972 A74 3.14082 0.00001 -0.00019 0.00076 0.00057 3.14139 D1 -0.00783 0.00001 -0.00015 0.00035 0.00021 -0.00762 D2 3.08225 0.00001 0.00009 0.00005 0.00014 3.08239 D3 -0.00116 -0.00001 0.00002 -0.00028 -0.00026 -0.00142 D4 3.12142 -0.00001 -0.00018 -0.00022 -0.00040 3.12102 D5 -2.88223 0.00002 -0.00151 0.00080 -0.00071 -2.88294 D6 -0.81873 0.00001 -0.00132 0.00060 -0.00072 -0.81944 D7 1.28899 0.00000 -0.00119 0.00074 -0.00045 1.28854 D8 0.00421 -0.00005 0.00022 -0.00102 -0.00080 0.00340 D9 3.13947 -0.00001 -0.00031 0.00022 -0.00009 3.13938 D10 -0.01141 0.00005 0.00011 0.00075 0.00086 -0.01055 D11 3.12390 0.00001 -0.00102 0.00062 -0.00039 3.12351 D12 -0.01143 -0.00000 0.00049 -0.00032 0.00016 -0.01127 D13 -3.04827 -0.00001 -0.00084 -0.00050 -0.00134 -3.04962 D14 0.00450 0.00003 -0.00044 0.00084 0.00040 0.00490 D15 -3.13087 -0.00001 0.00008 -0.00037 -0.00030 -3.13117 D16 0.01510 -0.00003 -0.00039 -0.00029 -0.00068 0.01442 D17 -3.12055 0.00001 0.00068 -0.00018 0.00050 -3.12005 D18 3.04002 -0.00001 0.00110 -0.00008 0.00102 3.04103 D19 -0.09563 0.00002 0.00216 0.00003 0.00220 -0.09343 D20 1.73727 -0.00000 0.00127 -0.00026 0.00100 1.73828 D21 -0.37644 0.00002 0.00106 0.00008 0.00114 -0.37530 D22 -2.46257 0.00000 0.00112 -0.00016 0.00096 -2.46161 D23 -1.27617 -0.00002 -0.00037 -0.00049 -0.00085 -1.27703 D24 2.89330 -0.00000 -0.00057 -0.00014 -0.00071 2.89258 D25 0.80717 -0.00002 -0.00051 -0.00038 -0.00090 0.80627 D26 0.01507 -0.00001 0.00024 -0.00033 -0.00009 0.01498 D27 -3.07721 -0.00000 0.00001 -0.00004 -0.00003 -3.07724 D28 -0.01639 -0.00000 -0.00023 0.00011 -0.00012 -0.01651 D29 -3.14060 0.00000 -0.00004 0.00013 0.00009 -3.14051 D30 1.17416 0.00002 0.00074 0.00016 0.00090 1.17506 D31 -0.91232 -0.00000 0.00065 0.00018 0.00083 -0.91150 D32 -2.99820 0.00001 0.00032 0.00029 0.00061 -2.99758 D33 -3.01995 -0.00000 0.00088 -0.00014 0.00073 -3.01922 D34 1.17675 -0.00002 0.00079 -0.00013 0.00066 1.17741 D35 -0.90912 -0.00000 0.00046 -0.00002 0.00045 -0.90868 D36 -0.92883 0.00001 0.00085 0.00008 0.00093 -0.92790 D37 -3.01531 -0.00001 0.00077 0.00009 0.00086 -3.01445 D38 1.18200 0.00001 0.00044 0.00021 0.00065 1.18265 D39 -0.08927 -0.00001 -0.00008 -0.00054 -0.00061 -0.08988 D40 -3.13014 -0.00001 -0.00010 -0.00031 -0.00041 -3.13055 D41 1.91984 -0.00000 0.00001 -0.00069 -0.00068 1.91916 D42 -1.12104 -0.00000 -0.00001 -0.00046 -0.00047 -1.12151 D43 -2.23575 -0.00000 0.00009 -0.00075 -0.00066 -2.23641 D44 1.00656 -0.00000 0.00007 -0.00053 -0.00046 1.00610 D45 0.16891 -0.00001 0.00184 -0.00047 0.00137 0.17028 D46 -2.97970 -0.00001 0.00124 -0.00024 0.00100 -2.97870 D47 -1.86663 -0.00001 0.00213 -0.00047 0.00165 -1.86498 D48 1.26794 -0.00001 0.00152 -0.00024 0.00128 1.26922 D49 2.31327 0.00001 0.00185 -0.00028 0.00157 2.31485 D50 -0.83534 0.00001 0.00124 -0.00004 0.00120 -0.83414 D51 -3.07070 0.00001 0.00023 0.00001 0.00024 -3.07046 D52 -0.00639 0.00001 0.00003 0.00054 0.00058 -0.00582 D53 -0.02680 0.00000 0.00028 -0.00023 0.00005 -0.02675 D54 3.03751 0.00001 0.00008 0.00031 0.00039 3.03789 D55 0.03556 -0.00002 -0.00061 0.00031 -0.00031 0.03525 D56 3.11352 0.00000 0.00008 -0.00050 -0.00042 3.11310 D57 -3.00685 -0.00002 -0.00063 0.00051 -0.00012 -3.00697 D58 0.07111 -0.00000 0.00006 -0.00030 -0.00023 0.07088 D59 -3.13767 0.00000 -0.00033 0.00041 0.00008 -3.13759 D60 -0.05060 0.00000 -0.00021 0.00039 0.00018 -0.05042 D61 0.07812 -0.00001 -0.00013 -0.00012 -0.00025 0.07788 D62 -3.11799 -0.00001 -0.00002 -0.00013 -0.00015 -3.11814 D63 -3.11522 -0.00000 -0.00008 -0.00004 -0.00012 -3.11534 D64 0.09258 -0.00001 0.00017 -0.00047 -0.00030 0.09228 D65 0.08154 -0.00000 -0.00019 -0.00002 -0.00022 0.08132 D66 -2.99385 -0.00001 0.00006 -0.00046 -0.00040 -2.99425 D67 -0.03632 -0.00000 0.00056 -0.00053 0.00002 -0.03630 D68 3.03599 0.00000 0.00029 -0.00008 0.00021 3.03620 D69 3.03691 0.00002 0.00022 -0.00014 0.00008 3.03700 D70 -0.03954 0.00000 -0.00050 0.00070 0.00020 -0.03935 D71 0.05506 0.00001 -0.00102 0.00051 -0.00051 0.05456 D72 3.14033 0.00001 -0.00076 0.00018 -0.00057 3.13975 D73 -3.07965 0.00000 -0.00042 0.00028 -0.00014 -3.07979 D74 0.00561 0.00000 -0.00016 -0.00005 -0.00021 0.00540 D75 0.01009 0.00001 0.00011 0.00017 0.00028 0.01037 D76 3.13326 0.00001 -0.00009 0.00015 0.00006 3.13332 D77 -3.11075 0.00001 0.00033 0.00010 0.00042 -3.11032 D78 0.01242 0.00000 0.00013 0.00008 0.00020 0.01262 D79 -2.97084 0.00001 0.00203 0.00068 0.00271 -2.96812 D80 0.16945 0.00001 0.00200 0.00068 0.00268 0.17214 D81 0.19013 0.00002 0.00225 0.00070 0.00295 0.19308 D82 -2.95276 0.00002 0.00222 0.00070 0.00291 -2.94985 D83 -3.13638 -0.00000 0.00007 -0.00002 0.00005 -3.13633 D84 0.01987 0.00000 0.00022 0.00005 0.00027 0.02014 D85 0.00650 -0.00000 0.00010 -0.00001 0.00008 0.00658 D86 -3.12043 0.00000 0.00025 0.00005 0.00030 -3.12013 D87 3.13549 -0.00000 -0.00007 0.00001 -0.00007 3.13542 D88 -0.00470 -0.00000 -0.00006 -0.00001 -0.00007 -0.00476 D89 -0.00736 -0.00000 -0.00010 0.00000 -0.00010 -0.00746 D90 3.13563 -0.00000 -0.00009 -0.00001 -0.00010 3.13553 D91 -0.00130 0.00000 -0.00003 0.00002 -0.00000 -0.00130 D92 -3.13811 0.00000 0.00004 0.00001 0.00006 -3.13806 D93 3.12592 -0.00000 -0.00018 -0.00004 -0.00022 3.12570 D94 -0.01089 -0.00000 -0.00011 -0.00005 -0.00016 -0.01105 D95 -0.00314 -0.00000 -0.00004 -0.00002 -0.00006 -0.00321 D96 3.14081 -0.00000 -0.00001 -0.00005 -0.00005 3.14076 D97 3.13370 -0.00000 -0.00011 -0.00001 -0.00012 3.13358 D98 -0.00553 -0.00000 -0.00008 -0.00003 -0.00011 -0.00564 D99 0.00228 0.00000 0.00003 0.00002 0.00005 0.00233 D100 -3.13955 0.00000 0.00003 0.00001 0.00004 -3.13951 D101 3.14151 0.00000 0.00000 0.00004 0.00004 3.14154 D102 -0.00032 0.00000 -0.00000 0.00003 0.00003 -0.00030 D103 0.00303 0.00000 0.00004 -0.00000 0.00003 0.00307 D104 -3.13998 0.00000 0.00002 0.00001 0.00003 -3.13995 D105 -3.13832 0.00000 0.00004 0.00000 0.00004 -3.13828 D106 0.00185 0.00000 0.00003 0.00002 0.00004 0.00189 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.013871 0.001800 NO RMS Displacement 0.002557 0.001200 NO Predicted change in Energy=-4.543596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.165693 5.316922 7.767807 2 9 0 -0.095824 7.467995 1.208552 3 9 0 2.958985 10.175258 4.841330 4 8 0 2.626281 5.914707 5.046381 5 1 0 1.678056 5.749436 4.979467 6 7 0 4.977624 6.108741 1.594083 7 7 0 4.869450 8.149250 2.570677 8 7 0 4.702633 7.164601 3.496788 9 7 0 1.842970 7.702590 8.783924 10 7 0 -0.066222 9.161124 16.012715 11 6 0 5.033271 7.465371 1.453309 12 6 0 4.761019 5.956852 2.885329 13 6 0 4.375809 7.485904 4.867554 14 6 0 2.854686 7.317283 5.153891 15 6 0 2.025059 8.120567 4.084666 16 6 0 1.280797 7.434965 3.118773 17 6 0 0.623044 8.152475 2.131038 18 6 0 0.630151 9.549348 2.101874 19 6 0 1.403318 10.180720 3.043851 20 6 0 2.104124 9.511364 3.997337 21 6 0 2.487677 7.829979 6.492022 22 6 0 2.155842 7.106178 7.625153 23 6 0 1.752106 5.484478 9.414715 24 6 0 1.628533 6.826993 9.782770 25 6 0 1.271916 7.312294 11.128854 26 6 0 1.242355 6.451984 12.236597 27 6 0 0.898752 6.923684 13.494660 28 6 0 0.576956 8.277300 13.669752 29 6 0 0.608851 9.146591 12.569522 30 6 0 0.954574 8.666431 11.315410 31 6 0 0.221181 8.767238 14.965155 32 1 0 5.203008 7.956595 0.507685 33 1 0 4.635115 5.028457 3.418569 34 1 0 1.254149 6.355657 3.070481 35 1 0 -0.007575 10.072816 1.395876 36 1 0 2.477906 8.904238 6.622517 37 1 0 1.600983 4.612608 10.032202 38 1 0 1.501484 5.406014 12.128480 39 1 0 0.881710 6.253221 14.344699 40 1 0 0.362272 10.192304 12.704887 41 1 0 0.981685 9.334469 10.464772 42 1 0 4.678239 8.513990 5.047051 43 1 0 4.916357 6.817011 5.539823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.263979 0.000000 3 F 5.726868 5.464267 0.000000 4 O 2.824119 4.954946 4.278439 0.000000 5 H 2.863511 4.507759 4.609530 0.964844 0.000000 6 N 6.829993 5.266506 5.581763 4.181486 4.741000 7 N 6.507115 5.193596 3.593112 4.019217 4.663301 8 N 5.300150 5.324778 3.729901 2.876580 3.653642 9 N 2.613056 7.823057 4.785774 4.216555 4.279708 10 N 9.366848 14.900698 11.618098 11.749437 11.679669 11 C 7.260284 5.134932 4.808829 4.594380 5.160978 12 C 5.566310 5.355750 4.986804 3.037931 3.732706 13 C 4.242707 5.777899 3.039853 2.358281 3.210252 14 C 3.362843 4.928887 2.876908 1.425113 1.968001 15 C 4.630953 3.632633 2.380445 2.480359 2.557996 16 C 5.184849 2.354808 3.645919 2.799498 2.541851 17 C 6.495637 1.355088 4.110226 4.185665 3.873138 18 C 7.236997 2.378465 3.649637 5.085792 4.880367 19 C 6.823013 3.602031 2.377196 4.868740 4.843384 20 C 5.640353 4.097859 1.372541 3.782735 3.911294 21 C 2.836681 5.892415 2.906416 2.403613 2.696659 22 C 1.794961 6.809822 4.220659 2.879406 3.011425 23 C 1.706293 8.642354 6.661519 4.475670 4.443772 24 C 2.574671 8.769350 6.115457 4.925560 4.922936 25 C 4.009612 10.015355 7.111662 6.386238 6.357864 26 C 4.702234 11.155302 8.455742 7.341874 7.304063 27 C 6.081420 12.338310 9.470872 8.681924 8.631030 28 C 6.791236 12.505563 9.339023 9.173010 9.117213 29 C 6.336134 11.505906 8.142865 8.432837 8.384080 30 C 5.027077 10.231723 6.943194 7.047504 7.012593 31 C 8.215085 13.821455 10.581584 10.597335 10.532975 32 H 8.300754 5.367268 5.360837 5.604337 6.106855 33 H 5.009703 5.763445 5.596715 2.733244 3.420586 34 H 4.896402 2.554702 4.542216 2.445683 2.047298 35 H 8.242762 2.613039 4.547760 6.128071 5.863028 36 H 3.778625 6.164243 2.240437 3.382827 3.645840 37 H 2.437712 9.428106 7.728674 5.254056 5.179618 38 H 4.411869 11.227109 8.830208 7.188885 7.159435 39 H 6.766150 13.228364 10.488636 9.466617 9.412520 40 H 7.169131 11.823596 8.281229 9.059596 9.008467 41 H 4.981584 9.503808 6.019946 6.615016 6.589838 42 H 4.892509 6.214487 2.399577 3.311616 4.080248 43 H 3.844520 6.656249 3.949307 2.510395 3.455475 6 7 8 9 10 6 N 0.000000 7 N 2.264755 0.000000 8 N 2.193342 1.362000 0.000000 9 N 8.003764 6.925571 6.034975 0.000000 10 N 15.577368 14.355248 13.541659 7.617595 0.000000 11 C 1.365049 1.320242 2.091791 7.998263 15.519559 12 C 1.318069 2.217515 1.354972 6.808527 14.349142 13 C 3.601996 2.441179 1.445355 4.669067 12.114150 14 C 4.317369 3.380006 2.486808 3.788030 11.394977 15 C 4.355237 3.222352 2.903253 4.721323 12.154611 16 C 4.213085 3.699871 3.453253 5.699263 13.078525 17 C 4.840200 4.269105 4.414093 6.778755 13.935330 18 C 5.567419 4.489065 4.921170 7.037844 13.933670 19 C 5.608789 4.045348 4.493062 6.267604 13.091621 20 C 5.060680 3.396726 3.536961 5.123601 12.214843 21 C 5.757804 4.599101 3.784202 2.384259 9.946755 22 C 6.732840 5.830900 4.851078 1.340280 8.916927 23 C 8.482686 7.978703 6.822777 2.307851 7.769018 24 C 8.876198 8.016620 7.005544 1.345491 6.865317 25 C 10.300130 9.321220 8.368995 2.444817 5.390815 26 C 11.284199 10.462626 9.426856 3.720981 4.828134 27 C 12.606548 11.687680 10.699766 4.867162 3.503986 28 C 13.034198 11.900898 11.033971 5.079803 2.585401 29 C 12.197335 10.914408 10.148982 4.235438 3.508777 30 C 10.827323 9.595004 8.799676 2.850729 4.832331 31 C 14.438730 13.251845 12.416735 6.478525 1.155478 32 H 2.155371 2.098645 3.132469 8.935911 16.420159 33 H 2.147807 3.242404 2.138642 6.613176 14.063926 34 H 4.013101 4.066593 3.567656 5.899523 13.308473 35 H 6.372236 5.372675 5.920946 7.976575 14.645361 36 H 6.272842 4.765176 4.212592 2.553191 9.732132 37 H 9.210970 8.880601 7.671020 3.341369 7.696434 38 H 11.115346 10.498579 9.372625 4.071478 5.625463 39 H 13.393118 12.574761 11.537212 5.826398 3.483784 40 H 12.705390 11.277896 10.620490 4.874945 3.491227 41 H 10.249975 8.878976 8.191861 2.496015 5.648701 42 H 4.218749 2.510383 2.055422 4.760393 11.965554 43 H 4.009273 3.254672 2.083385 4.555672 11.832262 11 12 13 14 15 11 C 0.000000 12 C 2.097721 0.000000 13 C 3.477032 2.532904 0.000000 14 C 4.296798 3.260560 1.556997 0.000000 15 C 4.050020 3.688570 2.557682 1.573781 0.000000 16 C 4.105577 3.788306 3.555268 2.575399 1.398901 17 C 4.514591 4.744740 4.692130 3.849080 2.404855 18 C 4.914373 5.530271 5.092813 4.386967 2.814010 19 C 4.804113 5.398180 4.407225 3.841615 2.390416 20 C 4.386123 4.574955 3.165489 2.591323 1.395777 21 C 5.656997 4.656707 2.514424 1.479239 2.468566 22 C 6.819111 5.529360 3.560449 2.576835 3.685259 23 C 8.835948 7.204830 5.618381 4.767544 5.952553 24 C 9.021069 7.625241 5.669307 4.813559 5.856530 25 C 10.382071 9.053550 6.990577 6.181049 7.130295 26 C 11.475073 10.003617 8.074052 7.315263 8.357677 27 C 12.742912 11.331803 9.318421 8.576072 9.552438 28 C 13.029178 11.798078 9.619579 8.867332 9.695125 29 C 12.081895 11.009020 8.733165 7.961264 8.663206 30 C 10.739616 9.638314 7.394142 6.587483 7.329908 31 C 14.402120 13.207217 10.993830 10.261511 11.047949 32 H 1.079035 3.138076 4.462540 5.245051 4.787592 33 H 3.155840 1.078014 2.864585 3.379348 4.100880 34 H 4.257754 3.534326 3.775141 2.797685 2.176644 35 H 5.675579 6.472953 6.161065 5.468837 3.895186 36 H 5.943143 5.278851 2.948492 2.194824 2.694420 37 H 9.670381 7.929099 6.529095 5.717076 6.918005 38 H 11.431263 9.816508 8.081383 7.357241 8.505638 39 H 13.597526 12.101819 10.175683 9.460223 10.491068 40 H 12.484086 11.563379 9.211779 8.455496 9.020264 41 H 10.055613 9.118093 6.801921 5.981858 6.577837 42 H 3.760403 3.349455 1.086574 2.183774 2.849619 43 H 4.139280 2.794699 1.091584 2.156317 3.489462 16 17 18 19 20 16 C 0.000000 17 C 1.386752 0.000000 18 C 2.434757 1.397196 0.000000 19 C 2.749507 2.357081 1.372493 0.000000 20 C 2.400244 2.742854 2.401420 1.359522 0.000000 21 C 3.604358 4.753845 5.067547 4.311809 3.032758 22 C 4.602310 5.799096 6.229240 5.568431 4.353004 23 C 6.607981 7.838683 8.441540 7.922389 6.759269 24 C 6.700701 7.830512 8.210003 7.530686 6.395566 25 C 8.011025 9.060223 9.322159 8.579767 7.509129 26 C 9.170738 10.266331 10.615134 9.921489 8.831073 27 C 10.395498 11.433191 11.694521 10.958205 9.917064 28 C 10.607925 11.539482 11.637730 10.826618 9.869690 29 C 9.627971 10.485725 10.475415 9.614520 8.709263 30 C 8.295045 9.204714 9.261428 8.420993 7.455841 31 C 11.968061 12.855115 12.893524 12.062871 11.153126 32 H 4.740635 4.863097 5.097972 5.080995 4.919152 33 H 4.139156 5.245373 6.181576 6.093500 5.180477 34 H 1.080717 2.123536 3.395179 3.828063 3.397058 35 H 3.403900 2.150780 1.085885 2.172115 3.397366 36 H 3.983472 4.917220 4.926112 3.948543 2.720273 37 H 7.474203 8.712946 9.391700 8.937560 7.789130 38 H 9.237974 10.404978 10.883900 10.263427 9.128667 39 H 11.295008 12.363155 12.681266 11.975245 10.916854 40 H 10.016994 10.771964 10.625867 9.716971 8.906130 41 H 7.593503 8.424777 8.373041 7.480908 6.566497 42 H 4.052796 5.007837 5.112049 4.185201 2.953426 43 H 4.411422 5.642324 6.136508 5.466796 4.188969 21 22 23 24 25 21 C 0.000000 22 C 1.384914 0.000000 23 C 3.818976 2.448560 0.000000 24 C 3.545861 2.238596 1.397526 0.000000 25 C 4.821440 3.619356 2.551424 1.474664 0.000000 26 C 6.037370 4.746351 3.026372 2.512177 1.402890 27 C 7.237609 6.005389 4.409702 3.784185 2.426377 28 C 7.441153 6.356225 5.223617 4.279934 2.805418 29 C 6.496111 5.568057 4.966981 3.766467 2.424835 30 C 5.129827 4.182754 3.791242 2.487315 1.403280 31 C 8.820966 7.770307 6.627791 5.709842 4.235340 32 H 6.572772 7.788887 9.866877 10.004002 11.343625 33 H 4.680399 5.306511 6.668843 7.264800 8.716393 34 H 3.924558 4.703336 6.423101 6.739224 8.114977 35 H 6.101418 7.230851 9.404845 9.140689 10.197473 36 H 1.082200 2.083752 4.474138 3.876026 4.929074 37 H 4.865242 3.509935 1.079021 2.228559 2.932444 38 H 6.214326 4.857850 2.726443 2.745484 2.164684 39 H 8.168834 6.892261 5.064908 4.658128 3.408160 40 H 6.978368 6.208444 5.909356 4.633304 3.406728 41 H 4.507133 3.795704 4.064307 2.677867 2.148123 42 H 2.711895 3.871825 6.067675 5.879941 7.073573 43 H 2.798442 3.471694 5.177153 5.367726 6.690629 26 27 28 29 30 26 C 0.000000 27 C 1.386826 0.000000 28 C 2.414223 1.402315 0.000000 29 C 2.788023 2.425126 1.402565 0.000000 30 C 2.415611 2.790952 2.415977 1.386678 0.000000 31 C 3.721320 2.453599 1.429924 2.456268 3.724065 32 H 12.470685 13.720606 13.955043 12.961878 11.634430 33 H 9.554834 10.912373 11.493929 10.812482 9.441469 34 H 9.166630 10.445691 10.793325 9.921568 8.567863 35 H 11.497564 12.534713 12.418277 11.228902 10.064830 36 H 6.249642 7.324115 7.325994 6.238507 4.939670 37 H 2.893315 4.221707 5.264064 5.289547 4.300923 38 H 1.083000 2.129097 3.387412 3.870817 3.404484 39 H 2.147945 1.082764 2.155302 3.405480 3.873692 40 H 3.870896 3.405207 2.155063 1.082886 2.147035 41 H 3.393528 3.872852 3.399016 2.145757 1.081940 42 H 8.230841 9.390191 9.551310 8.575994 7.292547 43 H 7.647111 8.912460 9.330520 8.567276 7.243858 31 32 33 34 35 31 C 0.000000 32 H 15.313202 0.000000 33 H 12.914524 4.167702 0.000000 34 H 12.180559 4.972364 3.648774 0.000000 35 H 13.633862 5.693632 7.147826 4.267731 0.000000 36 H 8.643563 6.761314 5.471792 4.539803 5.904318 37 H 6.595363 10.717894 7.288280 7.184989 10.343474 38 H 4.580799 12.459921 9.264165 9.111002 11.800216 39 H 2.672367 14.595823 11.617591 11.280833 13.529677 40 H 2.675730 13.311756 11.452432 10.408510 11.315688 41 H 4.599300 10.902371 9.029854 7.976409 9.152523 42 H 10.876501 4.603467 3.847434 4.504400 6.141487 43 H 10.709105 5.167517 2.788860 4.440975 7.212328 36 37 38 39 40 36 H 0.000000 37 H 5.550949 0.000000 38 H 6.595954 2.243608 0.000000 39 H 8.319125 4.669753 2.452245 0.000000 40 H 6.567362 6.309568 4.953648 4.298276 0.000000 41 H 4.145685 4.781905 4.297775 4.955595 2.477432 42 H 2.734200 7.038609 8.360498 10.294221 8.949121 43 H 3.387445 6.002713 7.553984 9.701654 9.136216 41 42 43 41 H 0.000000 42 H 6.609796 0.000000 43 H 6.787810 1.783049 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): 0.3307267 0.0573425 0.0543006 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 2799.1781764815 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.1300411822 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.31D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.17D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25339.chk" B after Tr= -0.002009 0.001310 -0.000793 Rot= 1.000000 -0.000026 0.000006 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. SCF Done: E(RB3LYP) = -1755.14628166 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0033 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 -0.000006138 0.000018339 0.000021378 2 9 -0.000005882 -0.000003190 -0.000003857 3 9 0.000000313 -0.000015201 0.000023858 4 8 0.000015950 -0.000042714 0.000021725 5 1 -0.000016311 -0.000006084 -0.000021080 6 7 0.000015295 0.000058509 -0.000011017 7 7 -0.000002294 -0.000023828 0.000102875 8 7 0.000004827 0.000098849 -0.000126670 9 7 -0.000022507 -0.000007535 0.000077393 10 7 -0.000014555 0.000005840 -0.000003746 11 6 -0.000019575 -0.000068454 -0.000020846 12 6 -0.000017966 -0.000049817 0.000037471 13 6 0.000061132 -0.000011092 0.000021420 14 6 -0.000052290 0.000100508 0.000016600 15 6 0.000016408 -0.000008464 0.000036793 16 6 0.000001597 0.000005486 -0.000020227 17 6 0.000018029 -0.000024740 0.000011622 18 6 0.000003305 0.000026994 0.000028598 19 6 -0.000003028 0.000000823 -0.000006311 20 6 0.000005502 -0.000015756 -0.000037703 21 6 0.000013721 -0.000065437 0.000017014 22 6 0.000012874 -0.000005147 -0.000060669 23 6 0.000009021 -0.000033771 -0.000045902 24 6 0.000016363 0.000057656 -0.000052158 25 6 -0.000006098 -0.000004977 0.000019855 26 6 0.000003751 0.000012499 0.000000882 27 6 -0.000002071 0.000003799 -0.000004353 28 6 -0.000008185 0.000001337 -0.000017434 29 6 0.000000137 -0.000004586 -0.000003570 30 6 -0.000008070 -0.000006102 0.000002448 31 6 0.000023743 -0.000008332 0.000019754 32 1 0.000005011 0.000006739 -0.000000852 33 1 0.000006874 -0.000002115 0.000012245 34 1 -0.000017598 -0.000010861 -0.000001873 35 1 -0.000005022 -0.000001106 -0.000011145 36 1 0.000009244 0.000014639 -0.000006618 37 1 -0.000007816 0.000002639 0.000013553 38 1 0.000007338 -0.000009293 -0.000003761 39 1 -0.000000682 -0.000002613 0.000007162 40 1 -0.000003178 0.000006169 0.000002828 41 1 0.000001731 0.000001950 -0.000007701 42 1 -0.000017513 0.000010393 -0.000016103 43 1 -0.000015391 -0.000001953 -0.000011879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126670 RMS 0.000029142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091485 RMS 0.000014943 Search for a local minimum. Step number 12 out of a maximum of 200 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 2 3 1 4 5 6 7 8 9 10 11 12 DE= -4.24D-07 DEPred=-4.54D-07 R= 9.32D-01 Trust test= 9.32D-01 RLast= 8.55D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 1 1 1 1 0 -1 -1 0 Eigenvalues --- 0.00102 0.00465 0.00658 0.01002 0.01045 Eigenvalues --- 0.01117 0.01419 0.01473 0.01484 0.01517 Eigenvalues --- 0.01754 0.01772 0.01853 0.01933 0.01972 Eigenvalues --- 0.02044 0.02056 0.02103 0.02116 0.02122 Eigenvalues --- 0.02155 0.02158 0.02186 0.02192 0.02196 Eigenvalues --- 0.02209 0.02250 0.02267 0.02286 0.02300 Eigenvalues --- 0.02436 0.02481 0.02555 0.02608 0.03905 Eigenvalues --- 0.05245 0.05470 0.06007 0.06805 0.07561 Eigenvalues --- 0.07755 0.08185 0.09487 0.12808 0.15328 Eigenvalues --- 0.15859 0.15959 0.15992 0.15999 0.16000 Eigenvalues --- 0.16005 0.16009 0.16015 0.16056 0.16063 Eigenvalues --- 0.16777 0.21203 0.22037 0.22264 0.22961 Eigenvalues --- 0.22998 0.23193 0.23396 0.23696 0.23784 Eigenvalues --- 0.24096 0.24136 0.24742 0.24879 0.24965 Eigenvalues --- 0.24978 0.25019 0.25091 0.25334 0.25420 Eigenvalues --- 0.25790 0.26178 0.26796 0.31692 0.34246 Eigenvalues --- 0.34498 0.34647 0.35110 0.35155 0.35243 Eigenvalues --- 0.35520 0.35543 0.35600 0.35670 0.35701 Eigenvalues --- 0.35911 0.36025 0.36098 0.36316 0.38216 Eigenvalues --- 0.40055 0.41013 0.41438 0.41475 0.42167 Eigenvalues --- 0.43559 0.43963 0.45155 0.45191 0.45201 Eigenvalues --- 0.45848 0.46423 0.46716 0.47896 0.48241 Eigenvalues --- 0.49508 0.49983 0.50792 0.51444 0.52308 Eigenvalues --- 0.52788 0.53840 0.54010 0.54509 0.55370 Eigenvalues --- 0.58574 0.61660 1.30730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.68188975D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97046 0.21420 0.06027 -0.32440 -0.18597 RFO-DIIS coefs: 0.22194 0.00139 0.03003 0.01209 Iteration 1 RMS(Cart)= 0.00071690 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39198 -0.00001 0.00004 -0.00006 -0.00002 3.39197 R2 3.22443 -0.00003 -0.00001 -0.00007 -0.00008 3.22435 R3 2.56075 0.00001 0.00002 0.00001 0.00003 2.56077 R4 2.59373 0.00001 -0.00000 0.00002 0.00001 2.59374 R5 1.82329 0.00002 -0.00006 0.00006 0.00000 1.82329 R6 2.69307 0.00005 0.00009 0.00006 0.00015 2.69322 R7 2.57957 -0.00004 0.00003 -0.00009 -0.00006 2.57951 R8 2.49079 0.00001 0.00007 -0.00000 0.00007 2.49086 R9 2.57381 -0.00009 -0.00005 -0.00014 -0.00019 2.57362 R10 2.49490 0.00003 0.00005 0.00003 0.00009 2.49498 R11 2.56053 0.00001 -0.00010 0.00005 -0.00004 2.56048 R12 2.73132 0.00000 0.00007 0.00000 0.00007 2.73139 R13 2.53276 0.00004 0.00007 0.00004 0.00011 2.53287 R14 2.54261 -0.00005 -0.00005 -0.00005 -0.00010 2.54251 R15 2.18354 0.00000 -0.00000 0.00000 -0.00000 2.18354 R16 2.03908 0.00000 -0.00003 0.00003 0.00000 2.03908 R17 2.03715 0.00001 -0.00002 0.00002 0.00000 2.03715 R18 2.94230 0.00002 0.00002 0.00015 0.00017 2.94246 R19 2.05333 0.00000 -0.00006 0.00004 -0.00002 2.05331 R20 2.06280 -0.00001 0.00000 -0.00005 -0.00005 2.06275 R21 2.97402 -0.00004 -0.00026 0.00001 -0.00025 2.97377 R22 2.79536 -0.00003 0.00007 -0.00010 -0.00002 2.79533 R23 2.64354 0.00001 0.00003 0.00002 0.00005 2.64359 R24 2.63764 -0.00003 0.00009 -0.00010 -0.00001 2.63763 R25 2.62058 -0.00001 -0.00003 -0.00000 -0.00004 2.62055 R26 2.04226 0.00001 -0.00002 0.00004 0.00002 2.04228 R27 2.64032 0.00003 -0.00000 0.00004 0.00003 2.64035 R28 2.59364 -0.00001 0.00002 -0.00003 -0.00001 2.59363 R29 2.05202 0.00001 -0.00004 0.00004 0.00001 2.05203 R30 2.56913 -0.00001 0.00002 -0.00001 0.00001 2.56913 R31 2.61711 -0.00004 -0.00009 -0.00002 -0.00011 2.61700 R32 2.04506 0.00001 -0.00003 0.00005 0.00002 2.04508 R33 2.64094 0.00003 0.00005 0.00002 0.00007 2.64101 R34 2.03905 0.00001 -0.00003 0.00003 0.00001 2.03906 R35 2.78671 0.00001 -0.00002 0.00004 0.00002 2.78673 R36 2.65108 -0.00000 0.00001 -0.00002 -0.00001 2.65107 R37 2.65182 -0.00000 0.00000 -0.00001 -0.00000 2.65181 R38 2.62072 0.00000 0.00001 -0.00000 0.00000 2.62073 R39 2.04657 0.00001 -0.00004 0.00005 0.00001 2.04658 R40 2.64999 -0.00000 -0.00000 0.00000 -0.00000 2.64999 R41 2.04613 0.00001 -0.00003 0.00004 0.00000 2.04613 R42 2.65046 0.00000 -0.00001 0.00001 -0.00000 2.65046 R43 2.70216 0.00001 0.00000 0.00002 0.00003 2.70219 R44 2.62044 0.00000 0.00000 -0.00000 0.00000 2.62044 R45 2.04636 0.00001 -0.00003 0.00003 0.00000 2.04636 R46 2.04457 0.00001 -0.00002 0.00003 0.00001 2.04458 A1 1.54829 -0.00000 -0.00002 0.00003 0.00001 1.54830 A2 1.90851 0.00001 -0.00008 0.00013 0.00004 1.90855 A3 1.79492 0.00000 -0.00002 0.00001 -0.00001 1.79491 A4 1.78871 -0.00002 -0.00005 -0.00000 -0.00006 1.78866 A5 1.90950 0.00004 0.00011 0.00003 0.00013 1.90964 A6 2.10814 0.00001 0.00017 -0.00003 0.00014 2.10828 A7 2.25993 -0.00005 -0.00016 -0.00002 -0.00018 2.25976 A8 1.97083 -0.00001 -0.00001 -0.00002 -0.00003 1.97080 A9 2.00696 0.00001 0.00000 0.00001 0.00001 2.00697 A10 2.15223 0.00000 0.00001 0.00001 0.00002 2.15225 A11 2.12398 -0.00001 -0.00001 -0.00002 -0.00003 2.12395 A12 1.92458 -0.00003 -0.00004 -0.00004 -0.00008 1.92450 A13 2.21808 0.00002 0.00016 -0.00001 0.00016 2.21823 A14 2.14050 0.00001 -0.00014 0.00005 -0.00008 2.14042 A15 1.95115 -0.00002 -0.00028 0.00016 -0.00012 1.95103 A16 1.87976 0.00001 0.00005 -0.00004 0.00000 1.87976 A17 1.91335 0.00000 0.00001 -0.00007 -0.00006 1.91328 A18 1.92198 -0.00001 0.00011 -0.00013 -0.00002 1.92196 A19 1.87986 0.00000 -0.00007 0.00004 -0.00002 1.87983 A20 1.91795 0.00001 0.00019 0.00005 0.00023 1.91818 A21 1.82274 0.00000 -0.00016 0.00012 -0.00004 1.82270 A22 1.94615 0.00001 0.00001 0.00009 0.00009 1.94624 A23 1.94937 -0.00001 -0.00007 -0.00000 -0.00008 1.94929 A24 1.91218 -0.00002 0.00007 -0.00011 -0.00004 1.91214 A25 1.95111 0.00001 0.00009 -0.00002 0.00007 1.95118 A26 1.88272 0.00001 0.00006 -0.00007 -0.00001 1.88271 A27 2.09371 0.00005 -0.00011 0.00025 0.00014 2.09386 A28 2.11910 -0.00005 0.00024 -0.00031 -0.00007 2.11903 A29 2.06609 0.00001 -0.00013 0.00005 -0.00009 2.06600 A30 2.08354 -0.00002 0.00007 -0.00007 0.00000 2.08354 A31 2.13345 0.00002 0.00003 0.00010 0.00013 2.13358 A32 2.06372 -0.00000 -0.00010 -0.00002 -0.00012 2.06360 A33 2.06593 -0.00000 -0.00005 0.00002 -0.00003 2.06590 A34 2.08690 -0.00000 0.00002 -0.00003 -0.00001 2.08689 A35 2.12909 0.00000 0.00003 0.00001 0.00004 2.12912 A36 2.03583 0.00000 -0.00002 0.00002 0.00000 2.03583 A37 2.08580 -0.00001 -0.00003 -0.00001 -0.00005 2.08575 A38 2.15952 0.00000 0.00004 0.00001 0.00005 2.15957 A39 2.14748 -0.00002 -0.00003 -0.00005 -0.00008 2.14740 A40 2.07006 -0.00004 0.00008 -0.00017 -0.00009 2.06997 A41 2.11084 0.00002 -0.00014 0.00014 -0.00001 2.11083 A42 2.10049 0.00002 0.00008 0.00004 0.00012 2.10061 A43 2.23757 0.00001 -0.00009 0.00012 0.00003 2.23760 A44 2.04359 -0.00001 -0.00006 -0.00008 -0.00013 2.04345 A45 2.00201 0.00001 0.00014 -0.00003 0.00011 2.00212 A46 1.95643 0.00000 0.00001 -0.00002 -0.00001 1.95642 A47 2.19529 -0.00001 0.00006 -0.00005 0.00001 2.19530 A48 2.13029 0.00001 -0.00006 0.00006 0.00000 2.13029 A49 1.94976 0.00000 0.00002 -0.00003 -0.00001 1.94976 A50 2.10244 0.00001 0.00007 0.00005 0.00012 2.10256 A51 2.23080 -0.00001 -0.00009 -0.00003 -0.00012 2.23068 A52 1.99934 0.00001 0.00001 0.00002 0.00003 1.99937 A53 2.09672 0.00000 0.00003 0.00001 0.00004 2.09676 A54 2.18697 -0.00001 -0.00003 -0.00003 -0.00007 2.18691 A55 2.12239 0.00000 -0.00002 0.00001 -0.00000 2.12239 A56 2.08703 -0.00001 -0.00001 -0.00001 -0.00002 2.08700 A57 2.07376 0.00000 0.00003 0.00000 0.00003 2.07379 A58 2.10940 -0.00000 -0.00001 -0.00000 -0.00002 2.10939 A59 2.10413 -0.00000 -0.00001 -0.00001 -0.00002 2.10410 A60 2.06956 0.00000 0.00002 0.00002 0.00004 2.06960 A61 2.09259 -0.00000 -0.00003 0.00001 -0.00001 2.09258 A62 2.10071 0.00000 0.00004 -0.00001 0.00003 2.10074 A63 2.08987 -0.00000 -0.00001 -0.00000 -0.00002 2.08985 A64 2.08875 0.00000 0.00005 -0.00001 0.00003 2.08878 A65 2.09548 -0.00000 -0.00002 0.00000 -0.00002 2.09547 A66 2.09896 0.00000 -0.00003 0.00001 -0.00001 2.09894 A67 2.09498 -0.00000 -0.00002 0.00000 -0.00002 2.09496 A68 2.08895 -0.00000 -0.00001 0.00000 -0.00001 2.08893 A69 2.09926 0.00000 0.00004 -0.00000 0.00003 2.09929 A70 2.10686 -0.00000 -0.00001 0.00000 -0.00001 2.10685 A71 2.07788 -0.00000 -0.00001 -0.00001 -0.00002 2.07786 A72 2.09844 0.00000 0.00003 0.00000 0.00003 2.09847 A73 3.13972 0.00002 0.00001 0.00024 0.00026 3.13998 A74 3.14139 -0.00002 -0.00016 -0.00063 -0.00078 3.14061 D1 -0.00762 -0.00000 0.00001 0.00001 0.00002 -0.00760 D2 3.08239 0.00000 0.00025 -0.00007 0.00018 3.08257 D3 -0.00142 0.00000 -0.00003 -0.00002 -0.00006 -0.00148 D4 3.12102 -0.00000 -0.00004 -0.00012 -0.00016 3.12086 D5 -2.88294 0.00002 0.00060 0.00048 0.00108 -2.88186 D6 -0.81944 0.00000 0.00060 0.00046 0.00106 -0.81839 D7 1.28854 0.00001 0.00063 0.00043 0.00106 1.28960 D8 0.00340 0.00001 0.00009 -0.00001 0.00008 0.00349 D9 3.13938 -0.00000 -0.00013 0.00001 -0.00011 3.13926 D10 -0.01055 -0.00000 0.00003 0.00014 0.00017 -0.01038 D11 3.12351 0.00000 -0.00077 0.00053 -0.00024 3.12327 D12 -0.01127 0.00000 0.00018 0.00019 0.00038 -0.01090 D13 -3.04962 0.00001 -0.00086 0.00036 -0.00050 -3.05012 D14 0.00490 -0.00001 -0.00018 -0.00011 -0.00029 0.00462 D15 -3.13117 0.00000 0.00004 -0.00014 -0.00009 -3.13126 D16 0.01442 0.00000 -0.00014 -0.00022 -0.00036 0.01406 D17 -3.12005 -0.00001 0.00061 -0.00059 0.00003 -3.12002 D18 3.04103 0.00000 0.00104 -0.00040 0.00064 3.04168 D19 -0.09343 -0.00000 0.00180 -0.00077 0.00103 -0.09240 D20 1.73828 -0.00000 0.00065 -0.00032 0.00034 1.73861 D21 -0.37530 0.00001 0.00066 -0.00023 0.00043 -0.37486 D22 -2.46161 -0.00001 0.00040 -0.00021 0.00019 -2.46142 D23 -1.27703 -0.00001 -0.00064 -0.00012 -0.00076 -1.27779 D24 2.89258 0.00001 -0.00064 -0.00003 -0.00066 2.89192 D25 0.80627 -0.00001 -0.00089 -0.00001 -0.00091 0.80537 D26 0.01498 0.00000 0.00001 0.00001 0.00002 0.01500 D27 -3.07724 -0.00000 -0.00022 0.00008 -0.00013 -3.07738 D28 -0.01651 -0.00000 -0.00004 -0.00003 -0.00007 -0.01658 D29 -3.14051 0.00000 -0.00004 0.00006 0.00003 -3.14049 D30 1.17506 -0.00000 -0.00019 -0.00001 -0.00020 1.17486 D31 -0.91150 -0.00000 -0.00014 -0.00012 -0.00027 -0.91176 D32 -2.99758 0.00000 -0.00033 0.00005 -0.00028 -2.99786 D33 -3.01922 -0.00001 -0.00024 -0.00005 -0.00028 -3.01950 D34 1.17741 -0.00001 -0.00019 -0.00016 -0.00035 1.17706 D35 -0.90868 -0.00001 -0.00038 0.00001 -0.00037 -0.90904 D36 -0.92790 0.00000 0.00001 -0.00004 -0.00003 -0.92793 D37 -3.01445 0.00000 0.00006 -0.00015 -0.00010 -3.01455 D38 1.18265 0.00000 -0.00013 0.00002 -0.00011 1.18254 D39 -0.08988 0.00000 0.00007 0.00003 0.00010 -0.08979 D40 -3.13055 0.00001 0.00005 0.00023 0.00027 -3.13028 D41 1.91916 0.00000 -0.00009 0.00016 0.00008 1.91924 D42 -1.12151 0.00000 -0.00011 0.00036 0.00026 -1.12125 D43 -2.23641 0.00000 0.00011 0.00003 0.00014 -2.23627 D44 1.00610 0.00001 0.00009 0.00022 0.00032 1.00642 D45 0.17028 -0.00001 -0.00041 -0.00044 -0.00085 0.16944 D46 -2.97870 -0.00000 -0.00037 -0.00021 -0.00058 -2.97928 D47 -1.86498 -0.00002 -0.00021 -0.00058 -0.00079 -1.86577 D48 1.26922 -0.00001 -0.00018 -0.00035 -0.00053 1.26869 D49 2.31485 0.00000 -0.00040 -0.00038 -0.00078 2.31406 D50 -0.83414 0.00001 -0.00037 -0.00015 -0.00052 -0.83466 D51 -3.07046 0.00000 0.00015 0.00003 0.00017 -3.07029 D52 -0.00582 0.00001 0.00016 0.00025 0.00042 -0.00540 D53 -0.02675 -0.00000 0.00019 -0.00019 -0.00000 -0.02675 D54 3.03789 0.00000 0.00021 0.00004 0.00025 3.03814 D55 0.03525 -0.00001 -0.00033 -0.00015 -0.00047 0.03478 D56 3.11310 0.00000 -0.00001 -0.00013 -0.00014 3.11296 D57 -3.00697 -0.00001 -0.00035 0.00004 -0.00031 -3.00728 D58 0.07088 0.00000 -0.00003 0.00006 0.00003 0.07090 D59 -3.13759 0.00000 -0.00012 0.00020 0.00008 -3.13751 D60 -0.05042 0.00000 -0.00012 0.00010 -0.00003 -0.05045 D61 0.07788 -0.00000 -0.00015 -0.00002 -0.00017 0.07771 D62 -3.11814 -0.00001 -0.00015 -0.00012 -0.00027 -3.11841 D63 -3.11534 -0.00000 -0.00010 0.00003 -0.00007 -3.11541 D64 0.09228 -0.00000 0.00009 -0.00025 -0.00016 0.09212 D65 0.08132 0.00000 -0.00010 0.00013 0.00003 0.08135 D66 -2.99425 -0.00000 0.00010 -0.00015 -0.00005 -2.99430 D67 -0.03630 -0.00000 0.00026 -0.00027 -0.00001 -0.03631 D68 3.03620 0.00000 0.00006 0.00002 0.00008 3.03628 D69 3.03700 0.00001 0.00013 0.00019 0.00032 3.03732 D70 -0.03935 -0.00000 -0.00021 0.00019 -0.00002 -0.03937 D71 0.05456 0.00000 -0.00030 0.00041 0.00010 0.05466 D72 3.13975 0.00001 -0.00004 0.00032 0.00028 3.14003 D73 -3.07979 -0.00000 -0.00034 0.00018 -0.00016 -3.07995 D74 0.00540 0.00000 -0.00008 0.00009 0.00002 0.00542 D75 0.01037 0.00000 0.00005 0.00003 0.00008 0.01045 D76 3.13332 -0.00000 0.00005 -0.00006 -0.00001 3.13331 D77 -3.11032 0.00000 0.00006 0.00013 0.00019 -3.11013 D78 0.01262 0.00000 0.00006 0.00004 0.00010 0.01272 D79 -2.96812 0.00001 0.00028 0.00072 0.00099 -2.96713 D80 0.17214 0.00001 0.00026 0.00072 0.00098 0.17311 D81 0.19308 0.00001 0.00028 0.00081 0.00110 0.19417 D82 -2.94985 0.00001 0.00026 0.00082 0.00108 -2.94877 D83 -3.13633 0.00000 -0.00001 0.00001 0.00000 -3.13633 D84 0.02014 0.00000 0.00002 0.00006 0.00008 0.02022 D85 0.00658 0.00000 0.00001 0.00001 0.00002 0.00660 D86 -3.12013 0.00000 0.00003 0.00006 0.00010 -3.12003 D87 3.13542 -0.00000 0.00000 -0.00001 -0.00000 3.13542 D88 -0.00476 -0.00000 0.00001 -0.00002 -0.00001 -0.00477 D89 -0.00746 -0.00000 -0.00001 -0.00001 -0.00002 -0.00748 D90 3.13553 -0.00000 -0.00000 -0.00002 -0.00003 3.13551 D91 -0.00130 -0.00000 -0.00001 -0.00001 -0.00001 -0.00131 D92 -3.13806 0.00000 0.00001 0.00002 0.00003 -3.13803 D93 3.12570 -0.00000 -0.00003 -0.00006 -0.00009 3.12561 D94 -0.01105 -0.00000 -0.00001 -0.00004 -0.00005 -0.01110 D95 -0.00321 0.00000 0.00000 0.00001 0.00001 -0.00320 D96 3.14076 0.00000 0.00001 0.00003 0.00004 3.14080 D97 3.13358 -0.00000 -0.00001 -0.00002 -0.00003 3.13355 D98 -0.00564 0.00000 -0.00001 0.00001 -0.00000 -0.00564 D99 0.00233 -0.00000 -0.00000 -0.00001 -0.00001 0.00232 D100 -3.13951 -0.00000 0.00000 0.00000 0.00000 -3.13951 D101 3.14154 -0.00000 -0.00001 -0.00003 -0.00004 3.14150 D102 -0.00030 -0.00000 -0.00000 -0.00002 -0.00003 -0.00032 D103 0.00307 0.00000 0.00001 0.00001 0.00002 0.00308 D104 -3.13995 0.00000 -0.00000 0.00002 0.00002 -3.13992 D105 -3.13828 -0.00000 0.00001 -0.00000 0.00000 -3.13827 D106 0.00189 0.00000 -0.00001 0.00001 0.00001 0.00190 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002786 0.001800 NO RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-1.761843D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.165206 5.317095 7.767554 2 9 0 -0.096700 7.468300 1.209668 3 9 0 2.959396 10.175220 4.841576 4 8 0 2.626940 5.914817 5.046624 5 1 0 1.678779 5.749425 4.979073 6 7 0 4.977949 6.107878 1.594107 7 7 0 4.869222 8.148835 2.569757 8 7 0 4.702528 7.164620 3.496203 9 7 0 1.843490 7.702786 8.784010 10 7 0 -0.067167 9.160909 16.012454 11 6 0 5.033107 7.464429 1.452666 12 6 0 4.761485 5.956551 2.885479 13 6 0 4.376272 7.486291 4.867057 14 6 0 2.855183 7.317514 5.153962 15 6 0 2.025209 8.120653 4.085091 16 6 0 1.280530 7.435141 3.119417 17 6 0 0.622630 8.152722 2.131858 18 6 0 0.629926 9.549611 2.102617 19 6 0 1.403468 10.180923 3.044317 20 6 0 2.104432 9.511427 3.997594 21 6 0 2.488515 7.830144 6.492196 22 6 0 2.156292 7.106367 7.625157 23 6 0 1.751370 5.484594 9.414364 24 6 0 1.628465 6.827152 9.782623 25 6 0 1.271807 7.312339 11.128749 26 6 0 1.242788 6.452051 12.236519 27 6 0 0.899136 6.923652 13.494607 28 6 0 0.576765 8.277136 13.669665 29 6 0 0.608118 9.146410 12.569406 30 6 0 0.953898 8.666346 11.315272 31 6 0 0.220979 8.766980 14.965114 32 1 0 5.202703 7.955262 0.506815 33 1 0 4.635721 5.028470 3.419301 34 1 0 1.253408 6.355832 3.071193 35 1 0 -0.007905 10.073087 1.396713 36 1 0 2.479178 8.904414 6.622709 37 1 0 1.599508 4.612777 10.031752 38 1 0 1.502455 5.406210 12.128387 39 1 0 0.882526 6.253250 14.344706 40 1 0 0.361089 10.192017 12.704792 41 1 0 0.980628 9.334337 10.464580 42 1 0 4.678569 8.514486 5.046094 43 1 0 4.917100 6.817541 5.539203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.262903 0.000000 3 F 5.726558 5.464237 0.000000 4 O 2.823814 4.955174 4.278271 0.000000 5 H 2.863415 4.507246 4.609397 0.964845 0.000000 6 N 6.829957 5.267884 5.582462 4.181434 4.740359 7 N 6.507499 5.193588 3.593722 4.019146 4.662714 8 N 5.300546 5.324758 3.729913 2.876435 3.653045 9 N 2.613084 7.822402 4.785495 4.216478 4.280222 10 N 9.366792 14.899271 11.617979 11.749245 11.679986 11 C 7.260420 5.135561 4.809716 4.594287 5.160261 12 C 5.566347 5.356836 4.987083 3.037856 3.732172 13 C 4.243478 5.777915 3.039495 2.358376 3.210252 14 C 3.362827 4.928874 2.876617 1.425193 1.968099 15 C 4.630342 3.632646 2.380382 2.480391 2.557721 16 C 5.184008 2.354783 3.645881 2.799702 2.541370 17 C 6.494720 1.355103 4.110175 4.185850 3.872715 18 C 7.236214 2.378487 3.649618 5.085958 4.880113 19 C 6.822466 3.602050 2.377200 4.868858 4.843269 20 C 5.639922 4.097789 1.372548 3.782735 3.911156 21 C 2.836632 5.892315 2.906141 2.403606 2.697148 22 C 1.794952 6.809219 4.220326 2.879259 3.011822 23 C 1.706253 8.641035 6.661208 4.475362 4.443784 24 C 2.574659 8.768285 6.115136 4.925342 4.923223 25 C 4.009588 10.014254 7.111440 6.386055 6.358211 26 C 4.702194 11.154300 8.455407 7.341599 7.304402 27 C 6.081374 12.337263 9.470603 8.681675 8.631395 28 C 6.791164 12.504371 9.338887 9.172819 9.117574 29 C 6.336085 11.504628 8.142869 8.432739 8.384449 30 C 5.027033 10.230459 6.943160 7.047406 7.012938 31 C 8.215023 13.820267 10.581498 10.597166 10.533368 32 H 8.300882 5.367943 5.361977 5.604270 6.106132 33 H 5.009397 5.764639 5.596603 2.732946 3.419966 34 H 4.895523 2.554535 4.542287 2.446101 2.046625 35 H 8.241934 2.613003 4.547789 6.128252 5.862786 36 H 3.778639 6.164298 2.240087 3.382834 3.646386 37 H 2.437759 9.426574 7.728389 5.253801 5.179558 38 H 4.411808 11.226216 8.829708 7.188499 7.159720 39 H 6.766136 13.227413 10.488314 9.466354 9.412914 40 H 7.169103 11.822271 8.281404 9.059584 9.008867 41 H 4.981507 9.502427 6.020031 6.614961 6.590129 42 H 4.893531 6.214166 2.399046 3.311716 4.080293 43 H 3.845752 6.656317 3.948835 2.510454 3.455624 6 7 8 9 10 6 N 0.000000 7 N 2.264777 0.000000 8 N 2.193291 1.361899 0.000000 9 N 8.003954 6.926107 6.035282 0.000000 10 N 15.577642 14.356126 13.542220 7.617555 0.000000 11 C 1.365019 1.320288 2.091700 7.998692 15.520253 12 C 1.318105 2.217520 1.354949 6.808575 14.349260 13 C 3.601977 2.441219 1.445391 4.669516 12.114800 14 C 4.317629 3.380172 2.486810 3.788035 11.394959 15 C 4.356023 3.222646 2.903244 4.720961 12.154101 16 C 4.214155 3.700027 3.453291 5.698787 13.077652 17 C 4.841422 4.269112 4.413995 6.778205 13.934246 18 C 5.568609 4.489101 4.921011 7.037366 13.932717 19 C 5.609788 4.045496 4.492892 6.267285 13.091057 20 C 5.061422 3.396975 3.536806 5.123383 12.214564 21 C 5.758017 4.599442 3.784277 2.384258 9.946746 22 C 6.732926 5.831278 4.851286 1.340336 8.916932 23 C 8.482672 7.979212 6.823229 2.307858 7.768988 24 C 8.876272 8.017157 7.005914 1.345437 6.865303 25 C 10.300272 9.321881 8.369434 2.444805 5.390792 26 C 11.284096 10.463096 9.427125 3.720887 4.828207 27 C 12.606511 11.688243 10.700091 4.867092 3.504085 28 C 13.034386 11.901664 11.034444 5.079773 2.585414 29 C 12.197758 10.915364 10.149616 4.235495 3.508675 30 C 10.827733 9.595917 8.800299 2.850808 4.832255 31 C 14.438955 13.252666 12.417237 6.478511 1.155478 32 H 2.155353 2.098669 3.132368 8.936443 16.421022 33 H 2.147924 3.242364 2.138578 6.612763 14.063489 34 H 4.014408 4.066990 3.568080 5.899047 13.307464 35 H 6.373428 5.372629 5.920744 7.976099 14.644298 36 H 6.273062 4.765463 4.212506 2.553279 9.732265 37 H 9.211029 8.881222 7.671638 3.341339 7.696240 38 H 11.114966 10.498787 9.372677 4.071293 5.625607 39 H 13.392961 12.575231 11.537463 5.826315 3.483932 40 H 12.706019 11.279043 10.621269 4.875071 3.491019 41 H 10.250556 8.880023 8.192588 2.496158 5.648616 42 H 4.218720 2.510437 2.055450 4.761150 11.966659 43 H 4.008879 3.254573 2.083352 4.556261 11.833144 11 12 13 14 15 11 C 0.000000 12 C 2.097719 0.000000 13 C 3.477064 2.532813 0.000000 14 C 4.297037 3.260708 1.557085 0.000000 15 C 4.050647 3.689121 2.557613 1.573650 0.000000 16 C 4.106184 3.789195 3.555345 2.575410 1.398928 17 C 4.515236 4.745654 4.692044 3.849023 2.404865 18 C 4.915122 5.531070 5.092596 4.386882 2.814061 19 C 4.804890 5.398780 4.406925 3.841509 2.390499 20 C 4.386798 4.575355 3.165186 2.591152 1.395774 21 C 5.657346 4.656732 2.514546 1.479225 2.468441 22 C 6.819378 5.529345 3.560867 2.576788 3.684837 23 C 8.836185 7.204851 5.619155 4.767497 5.951886 24 C 9.021413 7.625245 5.669895 4.813502 5.855973 25 C 10.382537 9.053591 6.991191 6.181034 7.129803 26 C 11.475317 10.003434 8.074487 7.315153 8.357164 27 C 12.743253 11.331665 9.318888 8.575991 9.551955 28 C 13.029756 11.798121 9.620166 8.867315 9.694665 29 C 12.082694 11.009273 8.733909 7.961343 8.662790 30 C 10.740370 9.638574 7.394907 6.587563 7.329461 31 C 14.402759 13.207282 10.994425 10.261515 11.047528 32 H 1.079035 3.138083 4.462582 5.245336 4.788307 33 H 3.155862 1.078015 2.864297 3.379214 4.101176 34 H 4.258491 3.535608 3.775625 2.797935 2.176754 35 H 5.676269 6.473745 6.160829 5.468763 3.895244 36 H 5.943522 5.278798 2.948280 2.194732 2.694415 37 H 9.670689 7.929252 6.530052 5.717094 6.917311 38 H 11.431220 9.816084 8.081614 7.357008 8.505062 39 H 13.597756 12.101580 10.176074 9.460117 10.490597 40 H 12.485104 11.563804 9.212641 8.455668 9.019928 41 H 10.056527 9.118502 6.802789 5.981990 6.577389 42 H 3.760457 3.349352 1.086565 2.183830 2.849377 43 H 4.139046 2.794239 1.091559 2.156360 3.489352 16 17 18 19 20 16 C 0.000000 17 C 1.386733 0.000000 18 C 2.434780 1.397214 0.000000 19 C 2.749559 2.357093 1.372488 0.000000 20 C 2.400202 2.742770 2.401367 1.359526 0.000000 21 C 3.604289 4.753750 5.067478 4.311770 3.032701 22 C 4.601819 5.798561 6.228778 5.568099 4.352725 23 C 6.607018 7.837593 8.440595 7.921745 6.758805 24 C 6.699927 7.829626 8.209224 7.530151 6.395189 25 C 8.010278 9.059344 9.321397 8.579286 7.508836 26 C 9.170029 10.265527 10.614445 9.921032 8.830747 27 C 10.394790 11.432372 11.693827 10.957770 9.916783 28 C 10.607166 11.538569 11.636951 10.826166 9.869458 29 C 9.627195 10.484753 10.474576 9.614059 8.709085 30 C 8.294251 9.203730 9.260569 8.420496 7.455623 31 C 11.967330 12.854225 12.892773 12.062459 11.152941 32 H 4.741272 4.863829 5.098904 5.081995 4.920007 33 H 4.139964 5.246271 6.182295 6.093919 5.180613 34 H 1.080726 2.123451 3.395157 3.828128 3.397092 35 H 3.403900 2.150770 1.085889 2.172142 3.397353 36 H 3.983537 4.917270 4.926179 3.948609 2.720318 37 H 7.473142 8.711706 9.390612 8.936830 7.788632 38 H 9.237281 10.404231 10.883251 10.262944 9.128252 39 H 11.294352 12.362411 12.680637 11.974840 10.916571 40 H 10.016245 10.770983 10.625022 9.716556 8.906052 41 H 7.592648 8.423694 8.372082 7.480361 6.566293 42 H 4.052621 5.007423 5.111462 4.184544 2.952867 43 H 4.411512 5.642268 6.136302 5.466480 4.188638 21 22 23 24 25 21 C 0.000000 22 C 1.384855 0.000000 23 C 3.818907 2.448545 0.000000 24 C 3.545785 2.238577 1.397563 0.000000 25 C 4.821423 3.619378 2.551421 1.474675 0.000000 26 C 6.037236 4.746291 3.026415 2.512180 1.402887 27 C 7.237514 6.005354 4.409714 3.784185 2.426365 28 C 7.441145 6.356232 5.223560 4.279909 2.805383 29 C 6.496224 5.568144 4.966912 3.766461 2.424828 30 C 5.129946 4.182850 3.791169 2.487305 1.403279 31 C 8.820982 7.770331 6.627744 5.709830 4.235318 32 H 6.573223 7.789226 9.867134 10.004421 11.344196 33 H 4.680017 5.306077 6.668457 7.264346 8.715938 34 H 3.924582 4.702880 6.422059 6.738405 8.114151 35 H 6.101382 7.230400 9.403832 9.139874 10.196662 36 H 1.082209 2.083778 4.474172 3.876054 4.929183 37 H 4.865207 3.509943 1.079025 2.228533 2.932308 38 H 6.214050 4.857687 2.726541 2.745462 2.164672 39 H 8.168703 6.892215 5.064977 4.658153 3.408166 40 H 6.978591 6.208598 5.909284 4.633318 3.406738 41 H 4.507344 3.795834 4.064176 2.677823 2.148111 42 H 2.712171 3.872499 6.068816 5.880897 7.074594 43 H 2.798497 3.472274 5.178365 5.368597 6.691488 26 27 28 29 30 26 C 0.000000 27 C 1.386828 0.000000 28 C 2.414215 1.402315 0.000000 29 C 2.788045 2.425147 1.402565 0.000000 30 C 2.415627 2.790964 2.415963 1.386679 0.000000 31 C 3.721321 2.453599 1.429937 2.456269 3.724063 32 H 12.471028 13.721067 13.955771 12.962838 11.635323 33 H 9.554157 10.911718 11.493430 10.812190 9.441204 34 H 9.165836 10.444878 10.792444 9.920674 8.566972 35 H 11.496848 12.533982 12.417433 11.227969 10.063886 36 H 6.249609 7.324134 7.326135 6.238801 4.939970 37 H 2.893298 4.221615 5.263834 5.289270 4.300658 38 H 1.083006 2.129127 3.387426 3.870844 3.404491 39 H 2.147968 1.082767 2.155293 3.405491 3.873706 40 H 3.870920 3.405218 2.155056 1.082888 2.147059 41 H 3.393534 3.872869 3.399022 2.145781 1.081945 42 H 8.231673 9.391073 9.552336 8.577187 7.293753 43 H 7.647757 8.913123 9.331310 8.568239 7.244862 31 32 33 34 35 31 C 0.000000 32 H 15.314010 0.000000 33 H 12.914032 4.167752 0.000000 34 H 12.179692 4.973042 3.650084 0.000000 35 H 13.633041 5.694518 7.148586 4.267643 0.000000 36 H 8.643731 6.761852 5.471330 4.539938 5.904439 37 H 6.595136 10.718193 7.288066 7.183829 10.342275 38 H 4.580827 12.459954 9.263273 9.110245 11.799566 39 H 2.672338 14.596165 11.616843 11.280078 13.529026 40 H 2.675708 13.312962 11.452295 10.407631 11.314723 41 H 4.599323 10.903433 9.029738 7.975466 9.151456 42 H 10.877538 4.603531 3.847155 4.504636 6.140867 43 H 10.709887 5.167293 2.788178 4.441496 7.212107 36 37 38 39 40 36 H 0.000000 37 H 5.550995 0.000000 38 H 6.595750 2.243844 0.000000 39 H 8.319088 4.669774 2.452317 0.000000 40 H 6.567798 6.309259 4.953676 4.298267 0.000000 41 H 4.146138 4.781578 4.297760 4.955614 2.477498 42 H 2.734059 7.039939 8.361098 10.295015 8.950442 43 H 3.387107 6.004198 7.554403 9.702221 9.137286 41 42 43 41 H 0.000000 42 H 6.611121 0.000000 43 H 6.788919 1.783165 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): 0.3306982 0.0573449 0.0543021 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 2799.1796870854 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.1315535510 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.31D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.18D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25339.chk" B after Tr= -0.000688 0.000355 -0.000145 Rot= 1.000000 -0.000007 0.000001 0.000023 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1755.14628185 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0033 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 -0.000003793 0.000014093 0.000014292 2 9 -0.000001806 0.000000031 -0.000001667 3 9 0.000015138 -0.000000030 0.000012774 4 8 0.000014936 -0.000006159 0.000010826 5 1 -0.000010549 -0.000002133 -0.000017162 6 7 0.000010052 0.000040706 0.000009921 7 7 -0.000032523 -0.000020878 0.000042075 8 7 0.000043616 0.000064224 -0.000023348 9 7 -0.000005211 -0.000006169 0.000035298 10 7 0.000012769 0.000002187 0.000004516 11 6 0.000007458 -0.000039045 -0.000014879 12 6 -0.000050701 -0.000031496 -0.000001061 13 6 0.000007279 -0.000017430 -0.000012766 14 6 -0.000012014 0.000036367 0.000029078 15 6 -0.000004537 0.000008177 -0.000016338 16 6 0.000003494 -0.000000943 -0.000000205 17 6 0.000000769 -0.000010230 0.000003306 18 6 0.000008209 0.000004017 0.000015417 19 6 -0.000000241 0.000006239 -0.000004985 20 6 -0.000013474 -0.000017522 -0.000014825 21 6 0.000021039 -0.000038879 -0.000009616 22 6 -0.000004311 -0.000002310 -0.000013939 23 6 0.000004049 -0.000014527 -0.000022458 24 6 0.000007887 0.000027225 -0.000030584 25 6 -0.000004529 -0.000003763 0.000013284 26 6 0.000002099 0.000009142 -0.000001367 27 6 0.000000661 0.000006972 -0.000005339 28 6 0.000012834 -0.000001521 0.000002687 29 6 0.000003103 -0.000004112 -0.000002911 30 6 -0.000009641 -0.000005414 0.000001684 31 6 -0.000027944 -0.000002466 -0.000004228 32 1 0.000003909 0.000005211 -0.000001674 33 1 0.000015996 -0.000006060 0.000000855 34 1 -0.000004374 -0.000008166 -0.000000862 35 1 -0.000004731 0.000001007 -0.000005702 36 1 0.000005468 0.000006305 0.000005547 37 1 -0.000003984 -0.000000626 0.000006395 38 1 0.000006212 -0.000006946 -0.000002220 39 1 0.000000694 -0.000003432 0.000004240 40 1 -0.000001897 0.000004827 0.000000355 41 1 0.000000460 0.000002831 -0.000003911 42 1 -0.000008039 0.000007399 -0.000002737 43 1 -0.000003830 0.000003297 0.000002233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064224 RMS 0.000015699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043516 RMS 0.000007702 Search for a local minimum. Step number 13 out of a maximum of 200 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 2 3 1 4 5 6 7 8 9 10 11 12 13 DE= -1.93D-07 DEPred=-1.76D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.26D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 1 1 1 1 0 -1 -1 0 Eigenvalues --- 0.00124 0.00441 0.00494 0.01001 0.01010 Eigenvalues --- 0.01119 0.01368 0.01480 0.01507 0.01533 Eigenvalues --- 0.01754 0.01773 0.01926 0.01964 0.02042 Eigenvalues --- 0.02045 0.02083 0.02114 0.02122 0.02155 Eigenvalues --- 0.02157 0.02186 0.02190 0.02192 0.02208 Eigenvalues --- 0.02225 0.02263 0.02270 0.02288 0.02327 Eigenvalues --- 0.02466 0.02523 0.02561 0.03024 0.04208 Eigenvalues --- 0.05280 0.05630 0.06124 0.06841 0.07686 Eigenvalues --- 0.07885 0.08161 0.09434 0.12806 0.15379 Eigenvalues --- 0.15860 0.15959 0.15994 0.16000 0.16001 Eigenvalues --- 0.16005 0.16008 0.16028 0.16049 0.16160 Eigenvalues --- 0.16824 0.21225 0.22032 0.22293 0.22963 Eigenvalues --- 0.23001 0.23356 0.23502 0.23569 0.23930 Eigenvalues --- 0.24081 0.24227 0.24752 0.24876 0.24944 Eigenvalues --- 0.24972 0.25018 0.25115 0.25440 0.25595 Eigenvalues --- 0.25821 0.26481 0.26966 0.31728 0.34247 Eigenvalues --- 0.34366 0.34672 0.35100 0.35176 0.35201 Eigenvalues --- 0.35520 0.35543 0.35596 0.35671 0.35698 Eigenvalues --- 0.35863 0.36025 0.36076 0.36244 0.38046 Eigenvalues --- 0.40237 0.40977 0.41348 0.41568 0.42173 Eigenvalues --- 0.43603 0.43919 0.44827 0.45168 0.45197 Eigenvalues --- 0.45957 0.46436 0.46678 0.47745 0.47908 Eigenvalues --- 0.49368 0.49779 0.50070 0.51446 0.52138 Eigenvalues --- 0.52394 0.53825 0.53992 0.54461 0.54693 Eigenvalues --- 0.58249 0.61654 1.30728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.78676945D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44753 -0.10156 -0.23995 -0.14763 -0.04559 RFO-DIIS coefs: 0.03739 0.07942 -0.02235 -0.01010 0.00283 Iteration 1 RMS(Cart)= 0.00089372 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39197 -0.00001 -0.00000 -0.00003 -0.00003 3.39194 R2 3.22435 -0.00002 -0.00006 -0.00002 -0.00008 3.22427 R3 2.56077 0.00000 0.00003 -0.00001 0.00002 2.56080 R4 2.59374 0.00002 0.00000 0.00003 0.00003 2.59377 R5 1.82329 0.00001 -0.00000 0.00001 0.00001 1.82331 R6 2.69322 0.00001 0.00015 -0.00003 0.00012 2.69335 R7 2.57951 -0.00003 -0.00004 -0.00003 -0.00007 2.57944 R8 2.49086 -0.00000 0.00008 -0.00003 0.00005 2.49091 R9 2.57362 -0.00004 -0.00017 -0.00002 -0.00019 2.57343 R10 2.49498 0.00002 0.00009 -0.00001 0.00008 2.49506 R11 2.56048 0.00002 -0.00007 0.00006 -0.00001 2.56048 R12 2.73139 -0.00001 0.00008 -0.00004 0.00004 2.73143 R13 2.53287 0.00002 0.00011 -0.00001 0.00010 2.53297 R14 2.54251 -0.00003 -0.00010 -0.00000 -0.00010 2.54240 R15 2.18354 0.00000 -0.00000 0.00000 0.00000 2.18354 R16 2.03908 0.00000 0.00000 0.00000 0.00001 2.03909 R17 2.03715 0.00000 0.00001 -0.00000 0.00001 2.03716 R18 2.94246 -0.00001 0.00012 0.00002 0.00013 2.94260 R19 2.05331 0.00000 -0.00004 0.00003 -0.00001 2.05330 R20 2.06275 -0.00000 -0.00003 -0.00001 -0.00004 2.06271 R21 2.97377 0.00000 -0.00030 0.00013 -0.00017 2.97359 R22 2.79533 -0.00002 0.00001 -0.00005 -0.00004 2.79529 R23 2.64359 0.00000 0.00007 -0.00003 0.00004 2.64363 R24 2.63763 -0.00002 0.00002 -0.00003 -0.00001 2.63762 R25 2.62055 -0.00000 -0.00004 0.00001 -0.00003 2.62052 R26 2.04228 0.00001 0.00002 0.00000 0.00002 2.04230 R27 2.64035 0.00001 0.00003 0.00001 0.00003 2.64039 R28 2.59363 -0.00000 -0.00000 -0.00001 -0.00001 2.59361 R29 2.05203 0.00001 0.00001 0.00001 0.00002 2.05205 R30 2.56913 -0.00000 0.00001 -0.00001 0.00000 2.56913 R31 2.61700 -0.00001 -0.00012 0.00003 -0.00009 2.61691 R32 2.04508 0.00001 0.00002 0.00001 0.00002 2.04510 R33 2.64101 0.00001 0.00007 -0.00001 0.00006 2.64107 R34 2.03906 0.00000 0.00001 0.00001 0.00001 2.03907 R35 2.78673 0.00001 0.00002 0.00001 0.00002 2.78676 R36 2.65107 -0.00001 0.00000 -0.00001 -0.00001 2.65106 R37 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R38 2.62073 0.00000 0.00001 -0.00000 0.00001 2.62073 R39 2.04658 0.00001 0.00001 0.00001 0.00002 2.04660 R40 2.64999 -0.00000 0.00000 -0.00000 -0.00000 2.64999 R41 2.04613 0.00001 0.00000 0.00001 0.00001 2.04614 R42 2.65046 0.00000 -0.00000 0.00001 0.00000 2.65047 R43 2.70219 0.00000 0.00003 -0.00001 0.00002 2.70221 R44 2.62044 -0.00000 0.00001 -0.00001 0.00000 2.62044 R45 2.04636 0.00001 0.00000 0.00001 0.00001 2.04637 R46 2.04458 0.00000 0.00001 0.00001 0.00001 2.04459 A1 1.54830 0.00000 0.00001 0.00001 0.00002 1.54832 A2 1.90855 0.00000 0.00002 0.00001 0.00003 1.90858 A3 1.79491 0.00001 -0.00002 0.00003 0.00002 1.79493 A4 1.78866 0.00000 -0.00004 0.00002 -0.00003 1.78863 A5 1.90964 0.00001 0.00012 -0.00002 0.00010 1.90974 A6 2.10828 -0.00000 0.00018 -0.00009 0.00009 2.10837 A7 2.25976 -0.00001 -0.00018 0.00002 -0.00015 2.25961 A8 1.97080 -0.00001 -0.00002 -0.00001 -0.00003 1.97077 A9 2.00697 -0.00000 0.00000 -0.00001 -0.00001 2.00696 A10 2.15225 0.00001 0.00001 0.00002 0.00003 2.15228 A11 2.12395 -0.00000 -0.00001 -0.00001 -0.00002 2.12393 A12 1.92450 -0.00002 -0.00006 -0.00003 -0.00009 1.92442 A13 2.21823 0.00000 0.00018 -0.00006 0.00012 2.21835 A14 2.14042 0.00001 -0.00012 0.00010 -0.00003 2.14039 A15 1.95103 -0.00001 -0.00020 0.00010 -0.00010 1.95093 A16 1.87976 0.00000 -0.00005 0.00003 -0.00001 1.87975 A17 1.91328 0.00001 0.00002 -0.00002 0.00000 1.91328 A18 1.92196 -0.00001 -0.00004 -0.00003 -0.00007 1.92189 A19 1.87983 0.00000 0.00001 -0.00001 0.00000 1.87984 A20 1.91818 0.00000 0.00026 -0.00007 0.00019 1.91836 A21 1.82270 0.00000 -0.00011 0.00006 -0.00006 1.82265 A22 1.94624 -0.00000 0.00010 -0.00006 0.00004 1.94629 A23 1.94929 0.00000 -0.00003 -0.00000 -0.00004 1.94925 A24 1.91214 -0.00001 -0.00003 -0.00001 -0.00003 1.91211 A25 1.95118 -0.00000 0.00006 -0.00000 0.00006 1.95124 A26 1.88271 0.00001 0.00002 0.00001 0.00003 1.88274 A27 2.09386 0.00001 0.00013 -0.00000 0.00012 2.09398 A28 2.11903 -0.00002 -0.00002 -0.00006 -0.00008 2.11896 A29 2.06600 0.00001 -0.00011 0.00007 -0.00005 2.06596 A30 2.08354 -0.00001 0.00003 -0.00004 -0.00002 2.08352 A31 2.13358 0.00001 0.00012 -0.00000 0.00012 2.13370 A32 2.06360 0.00000 -0.00013 0.00004 -0.00009 2.06352 A33 2.06590 0.00000 -0.00004 0.00002 -0.00002 2.06588 A34 2.08689 -0.00000 -0.00000 -0.00001 -0.00002 2.08687 A35 2.12912 -0.00000 0.00004 -0.00001 0.00003 2.12915 A36 2.03583 0.00001 -0.00001 0.00003 0.00002 2.03585 A37 2.08575 -0.00000 -0.00004 -0.00001 -0.00005 2.08570 A38 2.15957 -0.00000 0.00005 -0.00002 0.00004 2.15960 A39 2.14740 -0.00001 -0.00006 -0.00002 -0.00008 2.14732 A40 2.06997 -0.00002 -0.00007 -0.00001 -0.00009 2.06988 A41 2.11083 0.00001 -0.00004 0.00004 0.00000 2.11083 A42 2.10061 0.00001 0.00012 -0.00002 0.00010 2.10071 A43 2.23760 0.00002 0.00001 0.00006 0.00007 2.23767 A44 2.04345 -0.00000 -0.00014 0.00003 -0.00011 2.04334 A45 2.00212 -0.00001 0.00013 -0.00009 0.00005 2.00216 A46 1.95642 0.00000 -0.00001 0.00000 -0.00001 1.95642 A47 2.19530 -0.00000 0.00003 -0.00002 0.00001 2.19531 A48 2.13029 0.00000 -0.00002 0.00002 0.00000 2.13030 A49 1.94976 -0.00000 0.00000 -0.00001 -0.00001 1.94974 A50 2.10256 0.00001 0.00012 -0.00000 0.00012 2.10268 A51 2.23068 -0.00000 -0.00013 0.00001 -0.00011 2.23056 A52 1.99937 0.00001 0.00002 0.00001 0.00003 1.99940 A53 2.09676 0.00000 0.00004 0.00000 0.00004 2.09680 A54 2.18691 -0.00001 -0.00006 -0.00002 -0.00007 2.18683 A55 2.12239 -0.00000 -0.00000 -0.00001 -0.00001 2.12238 A56 2.08700 -0.00000 -0.00003 0.00001 -0.00002 2.08699 A57 2.07379 0.00000 0.00003 -0.00000 0.00003 2.07382 A58 2.10939 -0.00000 -0.00002 0.00000 -0.00002 2.10937 A59 2.10410 -0.00000 -0.00003 -0.00000 -0.00003 2.10407 A60 2.06960 0.00000 0.00004 0.00000 0.00004 2.06964 A61 2.09258 0.00000 -0.00002 0.00001 -0.00001 2.09257 A62 2.10074 -0.00000 0.00004 -0.00002 0.00002 2.10076 A63 2.08985 -0.00000 -0.00002 0.00001 -0.00001 2.08984 A64 2.08878 -0.00000 0.00004 -0.00001 0.00002 2.08880 A65 2.09547 0.00000 -0.00001 0.00000 -0.00001 2.09546 A66 2.09894 0.00000 -0.00002 0.00001 -0.00001 2.09893 A67 2.09496 -0.00000 -0.00002 0.00001 -0.00002 2.09494 A68 2.08893 0.00000 -0.00002 0.00001 -0.00001 2.08892 A69 2.09929 0.00000 0.00004 -0.00002 0.00003 2.09932 A70 2.10685 -0.00000 -0.00001 -0.00000 -0.00001 2.10684 A71 2.07786 -0.00000 -0.00003 0.00001 -0.00002 2.07785 A72 2.09847 0.00000 0.00003 -0.00001 0.00002 2.09850 A73 3.13998 -0.00000 -0.00009 0.00001 -0.00008 3.13990 A74 3.14061 0.00002 -0.00012 0.00087 0.00075 3.14136 D1 -0.00760 -0.00000 0.00013 -0.00019 -0.00006 -0.00766 D2 3.08257 -0.00000 0.00024 -0.00019 0.00005 3.08262 D3 -0.00148 0.00000 -0.00014 0.00018 0.00004 -0.00144 D4 3.12086 -0.00000 -0.00019 0.00002 -0.00017 3.12068 D5 -2.88186 0.00001 0.00093 0.00016 0.00109 -2.88077 D6 -0.81839 0.00000 0.00088 0.00016 0.00104 -0.81734 D7 1.28960 0.00001 0.00095 0.00013 0.00108 1.29068 D8 0.00349 0.00000 -0.00029 0.00038 0.00009 0.00358 D9 3.13926 0.00000 -0.00010 0.00008 -0.00002 3.13924 D10 -0.01038 -0.00001 0.00040 -0.00056 -0.00016 -0.01055 D11 3.12327 0.00001 -0.00026 0.00029 0.00003 3.12330 D12 -0.01090 -0.00001 0.00020 -0.00031 -0.00011 -0.01101 D13 -3.05012 -0.00000 -0.00090 0.00042 -0.00048 -3.05060 D14 0.00462 0.00001 0.00006 -0.00004 0.00001 0.00463 D15 -3.13126 0.00001 -0.00013 0.00025 0.00012 -3.13114 D16 0.01406 0.00001 -0.00040 0.00058 0.00018 0.01424 D17 -3.12002 -0.00000 0.00023 -0.00023 -0.00000 -3.12002 D18 3.04168 0.00001 0.00086 -0.00024 0.00062 3.04229 D19 -0.09240 -0.00001 0.00148 -0.00105 0.00043 -0.09196 D20 1.73861 -0.00001 0.00042 -0.00047 -0.00004 1.73857 D21 -0.37486 0.00000 0.00063 -0.00051 0.00011 -0.37475 D22 -2.46142 -0.00001 0.00033 -0.00043 -0.00010 -2.46152 D23 -1.27779 -0.00000 -0.00094 0.00043 -0.00052 -1.27830 D24 2.89192 0.00001 -0.00074 0.00038 -0.00036 2.89156 D25 0.80537 0.00000 -0.00104 0.00046 -0.00058 0.80479 D26 0.01500 0.00000 -0.00008 0.00015 0.00007 0.01507 D27 -3.07738 0.00000 -0.00018 0.00015 -0.00003 -3.07741 D28 -0.01658 0.00000 -0.00004 -0.00001 -0.00004 -0.01662 D29 -3.14049 0.00000 0.00003 0.00001 0.00004 -3.14045 D30 1.17486 -0.00000 0.00007 -0.00007 0.00000 1.17486 D31 -0.91176 0.00001 0.00003 -0.00003 0.00000 -0.91176 D32 -2.99786 0.00000 -0.00001 -0.00003 -0.00005 -2.99791 D33 -3.01950 -0.00001 -0.00015 0.00002 -0.00013 -3.01963 D34 1.17706 0.00000 -0.00018 0.00005 -0.00013 1.17693 D35 -0.90904 -0.00000 -0.00023 0.00005 -0.00017 -0.90921 D36 -0.92793 -0.00001 0.00015 -0.00009 0.00006 -0.92787 D37 -3.01455 0.00000 0.00012 -0.00006 0.00006 -3.01449 D38 1.18254 -0.00000 0.00007 -0.00006 0.00001 1.18255 D39 -0.08979 0.00001 -0.00012 0.00045 0.00033 -0.08945 D40 -3.13028 0.00001 -0.00005 0.00041 0.00035 -3.12993 D41 1.91924 0.00001 -0.00022 0.00049 0.00027 1.91951 D42 -1.12125 0.00001 -0.00015 0.00045 0.00029 -1.12096 D43 -2.23627 0.00000 -0.00015 0.00048 0.00033 -2.23594 D44 1.00642 0.00000 -0.00009 0.00044 0.00036 1.00677 D45 0.16944 -0.00000 -0.00058 -0.00022 -0.00081 0.16863 D46 -2.97928 -0.00000 -0.00038 -0.00016 -0.00054 -2.97983 D47 -1.86577 -0.00001 -0.00046 -0.00029 -0.00075 -1.86652 D48 1.26869 -0.00001 -0.00026 -0.00023 -0.00049 1.26821 D49 2.31406 -0.00000 -0.00047 -0.00029 -0.00076 2.31330 D50 -0.83466 0.00000 -0.00027 -0.00022 -0.00050 -0.83515 D51 -3.07029 -0.00000 0.00009 -0.00002 0.00008 -3.07022 D52 -0.00540 0.00000 0.00042 -0.00011 0.00031 -0.00509 D53 -0.02675 -0.00000 0.00003 0.00002 0.00005 -0.02670 D54 3.03814 0.00000 0.00036 -0.00007 0.00029 3.03843 D55 0.03478 0.00000 -0.00032 -0.00002 -0.00033 0.03444 D56 3.11296 0.00000 -0.00016 0.00007 -0.00009 3.11287 D57 -3.00728 0.00000 -0.00026 -0.00006 -0.00032 -3.00760 D58 0.07090 0.00000 -0.00011 0.00004 -0.00008 0.07083 D59 -3.13751 0.00000 0.00011 -0.00005 0.00006 -3.13745 D60 -0.05045 0.00000 0.00006 -0.00005 0.00001 -0.05044 D61 0.07771 -0.00000 -0.00021 0.00004 -0.00018 0.07753 D62 -3.11841 -0.00000 -0.00027 0.00004 -0.00023 -3.11864 D63 -3.11541 0.00000 -0.00012 0.00003 -0.00009 -3.11549 D64 0.09212 -0.00000 -0.00020 0.00007 -0.00013 0.09200 D65 0.08135 0.00000 -0.00006 0.00003 -0.00003 0.08132 D66 -2.99430 -0.00000 -0.00015 0.00007 -0.00007 -2.99438 D67 -0.03631 -0.00000 -0.00002 0.00003 0.00001 -0.03630 D68 3.03628 -0.00000 0.00006 -0.00002 0.00004 3.03632 D69 3.03732 -0.00000 0.00026 0.00003 0.00030 3.03761 D70 -0.03937 0.00000 0.00011 -0.00006 0.00005 -0.03932 D71 0.05466 0.00001 0.00002 0.00017 0.00019 0.05485 D72 3.14003 0.00001 0.00014 0.00017 0.00031 3.14034 D73 -3.07995 0.00000 -0.00017 0.00011 -0.00007 -3.08002 D74 0.00542 0.00000 -0.00005 0.00011 0.00005 0.00548 D75 0.01045 -0.00000 0.00014 -0.00015 -0.00001 0.01045 D76 3.13331 -0.00000 0.00006 -0.00016 -0.00010 3.13321 D77 -3.11013 0.00000 0.00018 0.00004 0.00022 -3.10991 D78 0.01272 0.00000 0.00011 0.00002 0.00013 0.01285 D79 -2.96713 0.00001 0.00099 0.00055 0.00153 -2.96560 D80 0.17311 0.00001 0.00097 0.00055 0.00152 0.17463 D81 0.19417 0.00001 0.00107 0.00056 0.00163 0.19580 D82 -2.94877 0.00001 0.00105 0.00056 0.00161 -2.94716 D83 -3.13633 0.00000 -0.00000 0.00002 0.00001 -3.13632 D84 0.02022 0.00000 0.00008 0.00005 0.00013 0.02035 D85 0.00660 0.00000 0.00001 0.00002 0.00003 0.00663 D86 -3.12003 0.00000 0.00010 0.00005 0.00015 -3.11988 D87 3.13542 -0.00000 -0.00000 -0.00002 -0.00002 3.13540 D88 -0.00477 -0.00000 -0.00001 -0.00002 -0.00002 -0.00480 D89 -0.00748 -0.00000 -0.00002 -0.00002 -0.00004 -0.00752 D90 3.13551 -0.00000 -0.00002 -0.00002 -0.00004 3.13546 D91 -0.00131 0.00000 0.00000 0.00001 0.00001 -0.00131 D92 -3.13803 0.00000 0.00003 0.00000 0.00003 -3.13800 D93 3.12561 -0.00000 -0.00008 -0.00003 -0.00011 3.12550 D94 -0.01110 -0.00000 -0.00006 -0.00003 -0.00009 -0.01119 D95 -0.00320 -0.00000 -0.00001 -0.00003 -0.00004 -0.00324 D96 3.14080 -0.00000 -0.00000 -0.00004 -0.00004 3.14075 D97 3.13355 -0.00000 -0.00003 -0.00003 -0.00006 3.13349 D98 -0.00564 -0.00000 -0.00003 -0.00004 -0.00007 -0.00571 D99 0.00232 0.00000 0.00000 0.00003 0.00003 0.00235 D100 -3.13951 0.00000 0.00001 0.00001 0.00001 -3.13950 D101 3.14150 0.00000 -0.00001 0.00004 0.00004 3.14154 D102 -0.00032 0.00000 -0.00000 0.00002 0.00002 -0.00030 D103 0.00308 -0.00000 0.00001 -0.00001 0.00001 0.00309 D104 -3.13992 -0.00000 0.00002 -0.00001 0.00001 -3.13992 D105 -3.13827 0.00000 0.00001 0.00002 0.00003 -3.13825 D106 0.00190 0.00000 0.00001 0.00002 0.00003 0.00193 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004706 0.001800 NO RMS Displacement 0.000894 0.001200 YES Predicted change in Energy=-1.221740D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.164556 5.317142 7.767384 2 9 0 -0.097742 7.468812 1.210935 3 9 0 2.960424 10.174965 4.841662 4 8 0 2.627452 5.914777 5.046777 5 1 0 1.679332 5.749408 4.978514 6 7 0 4.978072 6.107432 1.593854 7 7 0 4.868841 8.148547 2.569103 8 7 0 4.702487 7.164528 3.495674 9 7 0 1.843947 7.702904 8.784083 10 7 0 -0.067164 9.160787 16.012463 11 6 0 5.032860 7.463926 1.452115 12 6 0 4.761589 5.956307 2.885275 13 6 0 4.376795 7.486262 4.866670 14 6 0 2.855717 7.317541 5.154050 15 6 0 2.025544 8.120669 4.085460 16 6 0 1.280240 7.435326 3.120119 17 6 0 0.622248 8.153063 2.132755 18 6 0 0.630043 9.549964 2.103353 19 6 0 1.404130 10.181119 3.044702 20 6 0 2.105157 9.511403 3.997779 21 6 0 2.489413 7.830116 6.492381 22 6 0 2.156674 7.106420 7.625184 23 6 0 1.750580 5.484663 9.414114 24 6 0 1.628323 6.827280 9.782503 25 6 0 1.271602 7.312414 11.128644 26 6 0 1.243738 6.452325 12.236591 27 6 0 0.899993 6.923870 13.494679 28 6 0 0.576364 8.277080 13.669524 29 6 0 0.606595 9.146168 12.569085 30 6 0 0.952484 8.666162 11.314958 31 6 0 0.220423 8.766856 14.964970 32 1 0 5.202376 7.954625 0.506175 33 1 0 4.636073 5.028360 3.419394 34 1 0 1.252455 6.356016 3.072043 35 1 0 -0.007836 10.073547 1.397560 36 1 0 2.480620 8.904396 6.622952 37 1 0 1.597954 4.612925 10.031436 38 1 0 1.504499 5.406733 12.128586 39 1 0 0.884292 6.253656 14.344951 40 1 0 0.358599 10.191568 12.704342 41 1 0 0.978371 9.333984 10.464097 42 1 0 4.679089 8.514487 5.045497 43 1 0 4.917789 6.817466 5.538606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.261866 0.000000 3 F 5.726404 5.464231 0.000000 4 O 2.823676 4.955340 4.278100 0.000000 5 H 2.863581 4.506549 4.609282 0.964852 0.000000 6 N 6.830293 5.269143 5.582471 4.181532 4.739809 7 N 6.507852 5.193611 3.593459 4.019007 4.661983 8 N 5.301079 5.324924 3.729503 2.876381 3.652512 9 N 2.613107 7.821606 4.785425 4.216484 4.280842 10 N 9.366724 14.897951 11.618160 11.749204 11.680574 11 C 7.260749 5.136269 4.809755 4.594284 5.159574 12 C 5.566696 5.357628 4.986854 3.037821 3.731590 13 C 4.244200 5.778078 3.039054 2.358433 3.210215 14 C 3.362859 4.928890 2.876355 1.425258 1.968181 15 C 4.629866 3.632651 2.380330 2.480400 2.557398 16 C 5.183222 2.354769 3.645867 2.799832 2.540713 17 C 6.493859 1.355115 4.110149 4.185963 3.872121 18 C 7.235521 2.378503 3.649608 5.086056 4.879731 19 C 6.822042 3.602073 2.377215 4.868932 4.843080 20 C 5.639617 4.097736 1.372565 3.782712 3.910981 21 C 2.836583 5.892162 2.906035 2.403611 2.697660 22 C 1.794938 6.808546 4.220186 2.879206 3.012341 23 C 1.706211 8.639750 6.661078 4.475213 4.444065 24 C 2.574639 8.767134 6.115014 4.925243 4.923690 25 C 4.009557 10.013017 7.111432 6.385987 6.358722 26 C 4.702165 11.153381 8.455178 7.341461 7.305035 27 C 6.081333 12.336240 9.470465 8.681557 8.632023 28 C 6.791085 12.502965 9.338997 9.172742 9.118077 29 C 6.336009 11.502921 8.143218 8.432726 8.384839 30 C 5.026961 10.228778 6.943477 7.047392 7.013294 31 C 8.214951 13.818814 10.581670 10.597108 10.533884 32 H 8.301194 5.368794 5.362154 5.604309 6.105459 33 H 5.009671 5.765596 5.596265 2.732886 3.419514 34 H 4.894632 2.554421 4.542364 2.446402 2.045685 35 H 8.241198 2.612960 4.547823 6.128368 5.862418 36 H 3.778626 6.164315 2.239990 3.382855 3.646942 37 H 2.437804 9.425110 7.728283 5.253713 5.179791 38 H 4.411778 11.225616 8.829214 7.188265 7.160414 39 H 6.766131 13.226616 10.488065 9.466229 9.413634 40 H 7.169035 11.820324 8.281999 9.059632 9.009193 41 H 4.981397 9.500415 6.020595 6.614968 6.590308 42 H 4.894340 6.214130 2.398446 3.311753 4.080280 43 H 3.846910 6.656465 3.948392 2.510455 3.455727 6 7 8 9 10 6 N 0.000000 7 N 2.264772 0.000000 8 N 2.193244 1.361800 0.000000 9 N 8.004228 6.926367 6.035593 0.000000 10 N 15.577987 14.356626 13.542697 7.617562 0.000000 11 C 1.364980 1.320330 2.091631 7.999002 15.520739 12 C 1.318132 2.217517 1.354945 6.808757 14.349516 13 C 3.601948 2.441217 1.445413 4.669945 12.115342 14 C 4.317841 3.380116 2.486802 3.788051 11.394996 15 C 4.356449 3.222491 2.903115 4.720653 12.153793 16 C 4.215062 3.700048 3.453426 5.698232 13.076897 17 C 4.842337 4.268954 4.413966 6.777563 13.933309 18 C 5.569198 4.488685 4.920738 7.036856 13.932010 19 C 5.610076 4.044968 4.492478 6.267016 13.090784 20 C 5.061573 3.396534 3.536391 5.123242 12.214522 21 C 5.758179 4.599476 3.784304 2.384263 9.946796 22 C 6.733142 5.831451 4.851535 1.340388 8.916969 23 C 8.482983 7.979598 6.823755 2.307866 7.768932 24 C 8.876540 8.017470 7.006314 1.345382 6.865300 25 C 10.300589 9.322285 8.369891 2.444796 5.390776 26 C 11.284151 10.463215 9.427291 3.720754 4.828192 27 C 12.606623 11.688447 10.700327 4.866997 3.504058 28 C 13.034731 11.902152 11.034939 5.079761 2.585427 29 C 12.198337 10.916118 10.150370 4.235598 3.508706 30 C 10.828311 9.596653 8.801059 2.850947 4.832276 31 C 14.439339 13.253211 12.417774 6.478517 1.155478 32 H 2.155338 2.098695 3.132290 8.936787 16.421566 33 H 2.148012 3.242335 2.138561 6.612794 14.063526 34 H 4.015851 4.067475 3.568735 5.898421 13.306488 35 H 6.374000 5.372161 5.920440 7.975574 14.643499 36 H 6.273126 4.765354 4.212328 2.553316 9.732413 37 H 9.211489 8.881763 7.672352 3.341312 7.695996 38 H 11.114732 10.498574 9.372521 4.071035 5.625615 39 H 13.392942 12.575287 11.537553 5.826192 3.483859 40 H 12.706795 11.280039 10.622237 4.875258 3.491053 41 H 10.251315 8.880988 8.193565 2.496416 5.648673 42 H 4.218666 2.510467 2.055453 4.761694 11.967413 43 H 4.008597 3.254554 2.083358 4.556932 11.833959 11 12 13 14 15 11 C 0.000000 12 C 2.097725 0.000000 13 C 3.477083 2.532737 0.000000 14 C 4.297174 3.260774 1.557155 0.000000 15 C 4.050897 3.689288 2.557565 1.573558 0.000000 16 C 4.106728 3.789781 3.555515 2.575437 1.398948 17 C 4.515714 4.746173 4.692071 3.848987 2.404859 18 C 4.915329 5.531314 5.092439 4.386808 2.814081 19 C 4.804909 5.398794 4.406649 3.841423 2.390562 20 C 4.386800 4.575260 3.164887 2.591010 1.395767 21 C 5.657517 4.656732 2.514634 1.479203 2.468372 22 C 6.819607 5.529474 3.561266 2.576769 3.684500 23 C 8.836530 7.205162 5.619844 4.767485 5.951360 24 C 9.021727 7.625464 5.670429 4.813463 5.855505 25 C 10.382930 9.053849 6.991764 6.181038 7.129386 26 C 11.475440 10.003421 8.074702 7.315017 8.356766 27 C 12.743454 11.331706 9.319173 8.575893 9.551576 28 C 13.030221 11.798395 9.620754 8.867326 9.694270 29 C 12.083410 11.009785 8.734809 7.961481 8.662387 30 C 10.741067 9.639095 7.395843 6.587706 7.329028 31 C 14.403278 13.207589 10.995045 10.261552 11.047160 32 H 1.079038 3.138102 4.462607 5.245514 4.788644 33 H 3.155885 1.078019 2.864108 3.379208 4.101326 34 H 4.259470 3.536759 3.776194 2.798166 2.176851 35 H 5.676417 6.473976 6.160662 5.468703 3.895276 36 H 5.943605 5.278662 2.948069 2.194648 2.694474 37 H 9.671170 7.929746 6.530913 5.717150 6.916771 38 H 11.431029 9.815777 8.081458 7.356707 8.504635 39 H 13.597816 12.101489 10.176184 9.459970 10.490250 40 H 12.486047 11.564508 9.213777 8.455918 9.019560 41 H 10.057426 9.119210 6.804010 5.982230 6.576908 42 H 3.760482 3.349275 1.086557 2.183838 2.849221 43 H 4.138909 2.793951 1.091540 2.156408 3.489276 16 17 18 19 20 16 C 0.000000 17 C 1.386718 0.000000 18 C 2.434802 1.397232 0.000000 19 C 2.749621 2.357117 1.372482 0.000000 20 C 2.400181 2.742703 2.401311 1.359527 0.000000 21 C 3.604179 4.753623 5.067415 4.311791 3.032724 22 C 4.601296 5.797990 6.228332 5.567846 4.352546 23 C 6.606109 7.836560 8.439756 7.921245 6.758479 24 C 6.699122 7.828699 8.208466 7.529705 6.394913 25 C 8.009473 9.058387 9.320628 8.578879 7.508635 26 C 9.169389 10.264807 10.613883 9.920709 8.830517 27 C 10.394117 11.431595 11.693227 10.957456 9.916595 28 C 10.606315 11.537526 11.636125 10.825775 9.869316 29 C 9.626200 10.483486 10.473545 9.613587 8.708982 30 C 8.293236 9.202454 9.259521 8.419989 7.455480 31 C 11.966481 12.853168 12.891945 12.062093 11.152840 32 H 4.741890 4.864433 5.099246 5.082131 4.920124 33 H 4.140611 5.246903 6.182648 6.093995 5.180515 34 H 1.080737 2.123393 3.395152 3.828207 3.397139 35 H 3.403903 2.150762 1.085897 2.172164 3.397335 36 H 3.983581 4.917308 4.926273 3.948763 2.720471 37 H 7.472160 8.710552 9.389659 8.936263 7.788283 38 H 9.236772 10.403717 10.882846 10.262641 9.127931 39 H 11.293802 12.361802 12.680182 11.974591 10.916382 40 H 10.015170 10.769562 10.623855 9.716064 8.906027 41 H 7.591445 8.422153 8.370784 7.479728 6.566155 42 H 4.052634 5.007260 5.111085 4.184041 2.952403 43 H 4.411642 5.642278 6.136144 5.466216 4.188358 21 22 23 24 25 21 C 0.000000 22 C 1.384808 0.000000 23 C 3.818841 2.448526 0.000000 24 C 3.545710 2.238548 1.397597 0.000000 25 C 4.821412 3.619395 2.551413 1.474687 0.000000 26 C 6.037050 4.746196 3.026490 2.512180 1.402881 27 C 7.237384 6.005294 4.409743 3.784184 2.426351 28 C 7.441164 6.356247 5.223494 4.279892 2.805353 29 C 6.496409 5.568256 4.966806 3.766459 2.424821 30 C 5.130144 4.182978 3.791056 2.487301 1.403276 31 C 8.821030 7.770365 6.627683 5.709826 4.235301 32 H 6.573456 7.789482 9.867470 10.004749 11.344614 33 H 4.679875 5.306074 6.668653 7.264421 8.716026 34 H 3.924505 4.702320 6.421000 6.737480 8.113192 35 H 6.101347 7.229955 9.402926 9.139066 10.195824 36 H 1.082221 2.083776 4.474160 3.876026 4.929238 37 H 4.865174 3.509948 1.079031 2.228509 2.932168 38 H 6.213667 4.857459 2.726718 2.745431 2.164658 39 H 8.168507 6.892129 5.065073 4.658172 3.408168 40 H 6.978918 6.208789 5.909160 4.633334 3.406747 41 H 4.507704 3.796033 4.063994 2.677793 2.148105 42 H 2.712291 3.872985 6.069663 5.881587 7.075354 43 H 2.798599 3.472903 5.179491 5.369482 6.692397 26 27 28 29 30 26 C 0.000000 27 C 1.386831 0.000000 28 C 2.414211 1.402314 0.000000 29 C 2.788063 2.425163 1.402567 0.000000 30 C 2.415639 2.790972 2.415954 1.386679 0.000000 31 C 3.721327 2.453603 1.429949 2.456272 3.724062 32 H 12.471182 13.721304 13.956278 12.963594 11.636049 33 H 9.553982 10.911582 11.493501 10.812487 9.441523 34 H 9.165059 10.444043 10.791394 9.919470 8.565769 35 H 11.496273 12.533352 12.416508 11.226777 10.062690 36 H 6.249438 7.324035 7.326246 6.239144 4.940331 37 H 2.893367 4.221572 5.263588 5.288927 4.300324 38 H 1.083016 2.129165 3.387450 3.870871 3.404496 39 H 2.147988 1.082772 2.155288 3.405502 3.873719 40 H 3.870943 3.405230 2.155055 1.082893 2.147080 41 H 3.393540 3.872883 3.399031 2.145802 1.081952 42 H 8.232010 9.391502 9.553144 8.578380 7.294980 43 H 7.648201 8.913647 9.332217 8.569532 7.246210 31 32 33 34 35 31 C 0.000000 32 H 15.314578 0.000000 33 H 12.914125 4.167802 0.000000 34 H 12.178627 4.974042 3.651327 0.000000 35 H 13.632100 5.694796 7.148958 4.267583 0.000000 36 H 8.643880 6.762025 5.471052 4.539998 5.904579 37 H 6.594884 10.718647 7.288473 7.182679 10.341216 38 H 4.580868 12.459795 9.262826 9.109646 11.799205 39 H 2.672325 14.596262 11.616583 11.279383 13.528577 40 H 2.675693 13.313954 11.452762 10.406326 11.313334 41 H 4.599345 10.904359 9.030228 7.974076 9.149954 42 H 10.878389 4.603554 3.846965 4.505034 6.140470 43 H 10.710822 5.167154 2.787709 4.442019 7.211941 36 37 38 39 40 36 H 0.000000 37 H 5.550997 0.000000 38 H 6.595336 2.244305 0.000000 39 H 8.318891 4.669875 2.452388 0.000000 40 H 6.568340 6.308858 4.953709 4.298267 0.000000 41 H 4.146769 4.781158 4.297748 4.955633 2.477552 42 H 2.733800 7.040963 8.361000 10.295227 8.951936 43 H 3.386867 6.005566 7.554373 9.702510 9.138848 41 42 43 41 H 0.000000 42 H 6.612724 0.000000 43 H 6.790607 1.783259 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): 0.3306820 0.0573469 0.0543037 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 2799.1913923428 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.1432590132 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.31D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.18D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25339.chk" B after Tr= -0.001295 0.000622 -0.000238 Rot= 1.000000 -0.000010 0.000000 0.000044 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. SCF Done: E(RB3LYP) = -1755.14628196 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0033 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 0.000004756 0.000008941 0.000003169 2 9 0.000001314 0.000001610 0.000001214 3 9 0.000019812 0.000007941 0.000000476 4 8 0.000004891 0.000019539 0.000008249 5 1 0.000001041 0.000000585 -0.000009266 6 7 -0.000016557 0.000012361 0.000018549 7 7 -0.000006450 -0.000009064 -0.000009020 8 7 0.000024402 0.000016554 0.000053168 9 7 0.000012076 -0.000001653 -0.000004576 10 7 -0.000012335 -0.000000869 -0.000002758 11 6 0.000012754 -0.000005939 -0.000005377 12 6 -0.000015468 -0.000010665 -0.000022905 13 6 -0.000045990 -0.000006861 -0.000038250 14 6 0.000025039 -0.000027803 0.000029961 15 6 -0.000025339 0.000023728 -0.000042993 16 6 0.000004415 -0.000004251 0.000016351 17 6 -0.000010042 0.000005105 -0.000007692 18 6 0.000006375 -0.000016932 0.000002431 19 6 0.000001617 0.000011040 -0.000003416 20 6 -0.000020004 -0.000016237 0.000006811 21 6 0.000019074 -0.000008318 -0.000028115 22 6 -0.000020788 -0.000001062 0.000020306 23 6 -0.000008503 0.000001599 0.000001084 24 6 0.000003199 -0.000002155 -0.000004264 25 6 -0.000003264 -0.000001677 0.000004398 26 6 0.000005767 0.000003891 -0.000001934 27 6 -0.000003140 0.000005542 -0.000001934 28 6 -0.000011751 -0.000000106 0.000005021 29 6 -0.000000177 -0.000004150 -0.000003389 30 6 -0.000005889 -0.000002634 -0.000001086 31 6 0.000023345 -0.000000091 0.000002516 32 1 -0.000000975 0.000002498 -0.000000964 33 1 0.000017107 -0.000006163 -0.000007973 34 1 0.000006357 -0.000002058 -0.000003696 35 1 -0.000002682 0.000001376 0.000000381 36 1 0.000003047 -0.000000959 0.000011687 37 1 -0.000000831 -0.000002154 -0.000000123 38 1 0.000004944 -0.000001973 -0.000000844 39 1 0.000000763 -0.000002424 0.000000079 40 1 -0.000001284 0.000001348 -0.000002078 41 1 0.000000182 0.000002559 0.000000462 42 1 0.000004310 0.000004310 0.000008064 43 1 0.000004880 0.000005669 0.000008276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053168 RMS 0.000013024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036459 RMS 0.000006321 Search for a local minimum. Step number 14 out of a maximum of 200 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 2 3 1 4 5 6 7 8 9 10 11 12 13 14 DE= -1.08D-07 DEPred=-1.22D-07 R= 8.81D-01 Trust test= 8.81D-01 RLast= 4.50D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 -1 -1 0 Eigenvalues --- 0.00109 0.00345 0.00489 0.00905 0.01020 Eigenvalues --- 0.01103 0.01294 0.01483 0.01509 0.01592 Eigenvalues --- 0.01754 0.01773 0.01932 0.01973 0.02041 Eigenvalues --- 0.02050 0.02113 0.02115 0.02142 0.02155 Eigenvalues --- 0.02158 0.02186 0.02192 0.02204 0.02212 Eigenvalues --- 0.02248 0.02255 0.02287 0.02314 0.02366 Eigenvalues --- 0.02446 0.02475 0.02574 0.04078 0.04302 Eigenvalues --- 0.05264 0.05705 0.06303 0.06856 0.07728 Eigenvalues --- 0.07990 0.08147 0.09468 0.12805 0.15586 Eigenvalues --- 0.15866 0.15959 0.15996 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16033 0.16041 0.16225 Eigenvalues --- 0.16845 0.21225 0.22038 0.22359 0.22960 Eigenvalues --- 0.23039 0.23314 0.23389 0.23645 0.23885 Eigenvalues --- 0.24163 0.24291 0.24765 0.24886 0.24942 Eigenvalues --- 0.24970 0.25018 0.25133 0.25460 0.25601 Eigenvalues --- 0.25826 0.26501 0.27985 0.31705 0.34294 Eigenvalues --- 0.34349 0.34693 0.35112 0.35178 0.35310 Eigenvalues --- 0.35516 0.35543 0.35570 0.35665 0.35689 Eigenvalues --- 0.35895 0.36026 0.36053 0.36271 0.38821 Eigenvalues --- 0.40098 0.41012 0.41435 0.42047 0.42197 Eigenvalues --- 0.43580 0.43936 0.45105 0.45189 0.45233 Eigenvalues --- 0.46358 0.46486 0.46819 0.47902 0.48191 Eigenvalues --- 0.49339 0.49632 0.50258 0.51980 0.52442 Eigenvalues --- 0.53667 0.53840 0.54011 0.54447 0.54975 Eigenvalues --- 0.58116 0.61681 1.30727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.44590303D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51566 0.08661 -0.59987 -0.12752 0.07130 RFO-DIIS coefs: 0.15097 -0.00352 -0.09365 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00106706 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39194 -0.00001 -0.00002 -0.00001 -0.00003 3.39191 R2 3.22427 -0.00000 -0.00007 0.00002 -0.00004 3.22423 R3 2.56080 -0.00000 0.00002 -0.00001 0.00001 2.56080 R4 2.59377 0.00002 0.00003 0.00001 0.00004 2.59381 R5 1.82331 -0.00000 0.00002 -0.00001 0.00001 1.82332 R6 2.69335 -0.00002 0.00011 -0.00009 0.00003 2.69337 R7 2.57944 -0.00001 -0.00007 0.00001 -0.00006 2.57938 R8 2.49091 -0.00001 0.00004 -0.00003 0.00000 2.49091 R9 2.57343 0.00000 -0.00017 0.00008 -0.00008 2.57335 R10 2.49506 -0.00000 0.00007 -0.00003 0.00003 2.49509 R11 2.56048 0.00002 0.00001 0.00004 0.00005 2.56052 R12 2.73143 -0.00002 0.00004 -0.00005 -0.00002 2.73142 R13 2.53297 -0.00001 0.00008 -0.00004 0.00004 2.53300 R14 2.54240 0.00000 -0.00008 0.00003 -0.00005 2.54235 R15 2.18354 0.00000 0.00000 0.00000 0.00000 2.18354 R16 2.03909 0.00000 0.00000 0.00001 0.00001 2.03909 R17 2.03716 -0.00000 0.00000 0.00000 0.00000 2.03716 R18 2.94260 -0.00002 0.00017 -0.00015 0.00002 2.94262 R19 2.05330 0.00001 0.00001 -0.00001 -0.00000 2.05329 R20 2.06271 0.00000 -0.00005 0.00005 -0.00000 2.06271 R21 2.97359 0.00004 -0.00015 0.00018 0.00004 2.97363 R22 2.79529 -0.00001 -0.00004 -0.00001 -0.00005 2.79523 R23 2.64363 -0.00001 0.00002 -0.00001 0.00001 2.64364 R24 2.63762 -0.00001 -0.00003 0.00001 -0.00002 2.63760 R25 2.62052 0.00001 -0.00002 0.00002 -0.00000 2.62051 R26 2.04230 0.00000 0.00001 -0.00000 0.00001 2.04231 R27 2.64039 -0.00001 0.00003 -0.00002 0.00001 2.64040 R28 2.59361 0.00000 -0.00001 0.00001 -0.00000 2.59361 R29 2.05205 0.00000 0.00001 0.00000 0.00001 2.05206 R30 2.56913 0.00000 -0.00000 0.00000 -0.00000 2.56913 R31 2.61691 0.00001 -0.00007 0.00005 -0.00002 2.61689 R32 2.04510 0.00000 0.00001 0.00001 0.00002 2.04512 R33 2.64107 -0.00000 0.00005 -0.00002 0.00002 2.64110 R34 2.03907 0.00000 0.00001 -0.00000 0.00001 2.03908 R35 2.78676 -0.00000 0.00002 -0.00000 0.00001 2.78677 R36 2.65106 -0.00001 -0.00002 0.00000 -0.00001 2.65105 R37 2.65181 -0.00000 -0.00001 0.00000 -0.00001 2.65180 R38 2.62073 0.00000 0.00000 0.00001 0.00001 2.62074 R39 2.04660 0.00000 0.00002 0.00000 0.00002 2.04662 R40 2.64999 -0.00000 -0.00000 -0.00000 -0.00000 2.64999 R41 2.04614 0.00000 0.00001 0.00000 0.00001 2.04615 R42 2.65047 0.00000 0.00000 0.00000 0.00001 2.65047 R43 2.70221 -0.00000 0.00002 -0.00001 0.00001 2.70222 R44 2.62044 -0.00000 -0.00000 0.00000 -0.00000 2.62044 R45 2.04637 0.00000 0.00001 0.00000 0.00001 2.04638 R46 2.04459 0.00000 0.00001 -0.00000 0.00001 2.04460 A1 1.54832 0.00000 0.00002 -0.00001 0.00001 1.54833 A2 1.90858 -0.00000 0.00003 -0.00003 0.00001 1.90858 A3 1.79493 0.00001 0.00001 0.00003 0.00004 1.79498 A4 1.78863 0.00001 -0.00003 0.00005 0.00003 1.78865 A5 1.90974 -0.00001 0.00009 -0.00008 0.00001 1.90975 A6 2.10837 -0.00001 0.00005 -0.00005 -0.00000 2.10837 A7 2.25961 0.00002 -0.00011 0.00007 -0.00004 2.25957 A8 1.97077 -0.00000 -0.00003 0.00000 -0.00002 1.97074 A9 2.00696 -0.00001 0.00000 -0.00003 -0.00003 2.00693 A10 2.15228 0.00000 0.00002 0.00002 0.00004 2.15232 A11 2.12393 0.00000 -0.00003 0.00002 -0.00000 2.12392 A12 1.92442 -0.00000 -0.00007 0.00003 -0.00004 1.92437 A13 2.21835 -0.00001 0.00008 -0.00009 -0.00001 2.21834 A14 2.14039 0.00001 -0.00001 0.00007 0.00005 2.14045 A15 1.95093 0.00001 -0.00003 0.00005 0.00002 1.95095 A16 1.87975 0.00000 0.00002 -0.00004 -0.00002 1.87972 A17 1.91328 0.00000 -0.00007 0.00014 0.00006 1.91335 A18 1.92189 -0.00000 -0.00005 -0.00004 -0.00009 1.92181 A19 1.87984 0.00000 -0.00001 0.00002 0.00001 1.87985 A20 1.91836 -0.00000 0.00015 -0.00013 0.00002 1.91838 A21 1.82265 0.00000 0.00001 -0.00003 -0.00002 1.82262 A22 1.94629 -0.00001 0.00004 -0.00003 0.00001 1.94629 A23 1.94925 0.00000 -0.00009 0.00011 0.00002 1.94928 A24 1.91211 0.00000 -0.00007 0.00006 -0.00001 1.91210 A25 1.95124 -0.00001 0.00003 -0.00004 -0.00001 1.95123 A26 1.88274 0.00000 0.00007 -0.00006 0.00001 1.88275 A27 2.09398 -0.00001 0.00012 -0.00006 0.00006 2.09404 A28 2.11896 0.00000 -0.00011 0.00004 -0.00007 2.11888 A29 2.06596 0.00001 -0.00003 0.00005 0.00002 2.06598 A30 2.08352 -0.00000 -0.00002 -0.00001 -0.00003 2.08349 A31 2.13370 0.00000 0.00008 -0.00003 0.00006 2.13376 A32 2.06352 0.00000 -0.00005 0.00003 -0.00002 2.06349 A33 2.06588 0.00000 -0.00001 0.00002 0.00001 2.06589 A34 2.08687 0.00000 -0.00002 0.00001 -0.00001 2.08686 A35 2.12915 -0.00000 0.00003 -0.00002 0.00000 2.12915 A36 2.03585 0.00001 0.00001 0.00003 0.00003 2.03588 A37 2.08570 -0.00000 -0.00004 0.00000 -0.00003 2.08567 A38 2.15960 -0.00000 0.00004 -0.00004 -0.00000 2.15960 A39 2.14732 -0.00001 -0.00006 0.00002 -0.00005 2.14727 A40 2.06988 0.00000 -0.00009 0.00004 -0.00005 2.06983 A41 2.11083 -0.00000 0.00003 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2.06964 0.00000 0.00004 -0.00001 0.00004 2.06968 A61 2.09257 0.00000 -0.00001 0.00001 0.00000 2.09257 A62 2.10076 -0.00000 0.00002 -0.00002 -0.00000 2.10076 A63 2.08984 0.00000 -0.00001 0.00001 -0.00000 2.08984 A64 2.08880 -0.00000 0.00002 -0.00002 0.00000 2.08880 A65 2.09546 0.00000 -0.00001 0.00001 -0.00000 2.09546 A66 2.09893 0.00000 -0.00001 0.00001 -0.00000 2.09893 A67 2.09494 0.00000 -0.00001 0.00001 -0.00000 2.09494 A68 2.08892 0.00000 -0.00001 0.00001 0.00000 2.08892 A69 2.09932 -0.00000 0.00002 -0.00002 0.00000 2.09932 A70 2.10684 -0.00000 -0.00001 0.00000 -0.00001 2.10683 A71 2.07785 0.00000 -0.00001 0.00001 0.00000 2.07785 A72 2.09850 -0.00000 0.00002 -0.00002 0.00000 2.09850 A73 3.13990 0.00000 -0.00007 0.00008 0.00001 3.13992 A74 3.14136 -0.00002 -0.00004 -0.00044 -0.00049 3.14087 D1 -0.00766 0.00000 -0.00002 0.00007 0.00005 -0.00762 D2 3.08262 -0.00000 0.00002 -0.00004 -0.00002 3.08260 D3 -0.00144 -0.00000 -0.00002 -0.00003 -0.00005 -0.00148 D4 3.12068 -0.00000 -0.00019 0.00000 -0.00019 3.12049 D5 -2.88077 0.00000 0.00061 0.00003 0.00063 -2.88013 D6 -0.81734 0.00000 0.00055 0.00007 0.00061 -0.81673 D7 1.29068 0.00001 0.00060 0.00005 0.00065 1.29133 D8 0.00358 -0.00001 0.00004 -0.00020 -0.00016 0.00343 D9 3.13924 0.00000 -0.00002 0.00001 -0.00002 3.13923 D10 -0.01055 0.00000 0.00006 -0.00006 0.00000 -0.01054 D11 3.12330 0.00001 0.00004 0.00029 0.00032 3.12363 D12 -0.01101 -0.00000 0.00015 -0.00037 -0.00022 -0.01123 D13 -3.05060 0.00000 -0.00011 0.00020 0.00008 -3.05052 D14 0.00463 0.00000 -0.00012 0.00035 0.00024 0.00486 D15 -3.13114 -0.00000 -0.00005 0.00015 0.00010 -3.13104 D16 0.01424 -0.00000 -0.00013 0.00028 0.00014 0.01438 D17 -3.12002 -0.00001 -0.00011 -0.00005 -0.00016 -3.12018 D18 3.04229 -0.00001 0.00017 -0.00036 -0.00019 3.04210 D19 -0.09196 -0.00001 0.00019 -0.00068 -0.00049 -0.09246 D20 1.73857 -0.00001 0.00004 -0.00046 -0.00042 1.73816 D21 -0.37475 -0.00001 0.00011 -0.00041 -0.00030 -0.37506 D22 -2.46152 -0.00000 -0.00004 -0.00031 -0.00035 -2.46187 D23 -1.27830 0.00000 -0.00029 0.00024 -0.00005 -1.27835 D24 2.89156 0.00000 -0.00023 0.00029 0.00006 2.89162 D25 0.80479 0.00001 -0.00037 0.00039 0.00002 0.80481 D26 0.01507 -0.00000 0.00006 -0.00009 -0.00004 0.01504 D27 -3.07741 0.00000 0.00002 0.00001 0.00003 -3.07738 D28 -0.01662 0.00000 -0.00008 0.00008 -0.00000 -0.01662 D29 -3.14045 0.00000 0.00006 0.00004 0.00010 -3.14035 D30 1.17486 -0.00000 0.00011 0.00003 0.00014 1.17500 D31 -0.91176 0.00000 0.00009 0.00006 0.00014 -0.91162 D32 -2.99791 -0.00000 0.00003 0.00012 0.00014 -2.99776 D33 -3.01963 0.00000 0.00008 -0.00002 0.00006 -3.01957 D34 1.17693 0.00001 0.00006 0.00001 0.00007 1.17700 D35 -0.90921 0.00000 0.00000 0.00006 0.00007 -0.90915 D36 -0.92787 -0.00001 0.00022 -0.00018 0.00004 -0.92783 D37 -3.01449 -0.00000 0.00020 -0.00016 0.00005 -3.01445 D38 1.18255 -0.00001 0.00014 -0.00010 0.00005 1.18260 D39 -0.08945 0.00000 0.00025 0.00009 0.00034 -0.08912 D40 -3.12993 0.00000 0.00052 -0.00033 0.00018 -3.12974 D41 1.91951 0.00001 0.00024 0.00006 0.00030 1.91981 D42 -1.12096 0.00001 0.00051 -0.00036 0.00015 -1.12081 D43 -2.23594 0.00000 0.00028 0.00001 0.00029 -2.23565 D44 1.00677 0.00000 0.00055 -0.00041 0.00014 1.00691 D45 0.16863 -0.00000 -0.00041 -0.00011 -0.00052 0.16811 D46 -2.97983 -0.00000 -0.00028 -0.00008 -0.00036 -2.98018 D47 -1.86652 -0.00000 -0.00039 -0.00010 -0.00049 -1.86702 D48 1.26821 -0.00000 -0.00026 -0.00008 -0.00033 1.26787 D49 2.31330 -0.00000 -0.00036 -0.00012 -0.00048 2.31282 D50 -0.83515 -0.00000 -0.00023 -0.00009 -0.00032 -0.83548 D51 -3.07022 -0.00000 0.00021 -0.00029 -0.00008 -3.07030 D52 -0.00509 -0.00000 0.00039 -0.00041 -0.00002 -0.00511 D53 -0.02670 -0.00000 -0.00005 0.00011 0.00006 -0.02664 D54 3.03843 -0.00000 0.00013 -0.00001 0.00012 3.03855 D55 0.03444 0.00001 -0.00040 0.00053 0.00013 0.03457 D56 3.11287 -0.00000 -0.00021 0.00020 -0.00001 3.11286 D57 -3.00760 0.00001 -0.00014 0.00012 -0.00002 -3.00763 D58 0.07083 -0.00000 0.00005 -0.00021 -0.00016 0.07067 D59 -3.13745 0.00000 0.00007 -0.00006 0.00001 -3.13744 D60 -0.05044 0.00000 0.00000 0.00006 0.00006 -0.05038 D61 0.07753 0.00000 -0.00010 0.00005 -0.00005 0.07748 D62 -3.11864 0.00000 -0.00017 0.00017 -0.00000 -3.11864 D63 -3.11549 0.00000 -0.00002 -0.00001 -0.00003 -3.11552 D64 0.09200 0.00000 -0.00015 0.00013 -0.00002 0.09197 D65 0.08132 0.00000 0.00005 -0.00013 -0.00008 0.08124 D66 -2.99438 -0.00000 -0.00008 0.00001 -0.00007 -2.99445 D67 -0.03630 -0.00000 -0.00006 0.00003 -0.00003 -0.03633 D68 3.03632 -0.00000 0.00008 -0.00012 -0.00004 3.03629 D69 3.03761 -0.00001 0.00020 -0.00020 0.00000 3.03762 D70 -0.03932 0.00000 0.00001 0.00014 0.00015 -0.03917 D71 0.05485 0.00000 0.00013 0.00013 0.00026 0.05511 D72 3.14034 0.00000 0.00018 0.00001 0.00019 3.14053 D73 -3.08002 0.00000 0.00000 0.00010 0.00010 -3.07991 D74 0.00548 0.00000 0.00005 -0.00002 0.00003 0.00551 D75 0.01045 0.00000 0.00006 -0.00002 0.00004 0.01048 D76 3.13321 -0.00000 -0.00008 0.00002 -0.00007 3.13314 D77 -3.10991 0.00000 0.00025 -0.00005 0.00020 -3.10971 D78 0.01285 0.00000 0.00010 -0.00001 0.00009 0.01295 D79 -2.96560 0.00001 0.00153 0.00031 0.00184 -2.96375 D80 0.17463 0.00001 0.00152 0.00031 0.00183 0.17646 D81 0.19580 0.00001 0.00169 0.00027 0.00195 0.19775 D82 -2.94716 0.00001 0.00167 0.00027 0.00194 -2.94522 D83 -3.13632 0.00000 0.00003 0.00003 0.00005 -3.13626 D84 0.02035 0.00000 0.00014 0.00005 0.00019 0.02054 D85 0.00663 0.00000 0.00004 0.00002 0.00006 0.00669 D86 -3.11988 0.00000 0.00015 0.00005 0.00020 -3.11968 D87 3.13540 -0.00000 -0.00003 -0.00003 -0.00006 3.13534 D88 -0.00480 -0.00000 -0.00004 -0.00002 -0.00006 -0.00486 D89 -0.00752 -0.00000 -0.00004 -0.00003 -0.00007 -0.00759 D90 3.13546 -0.00000 -0.00005 -0.00002 -0.00007 3.13540 D91 -0.00131 -0.00000 -0.00001 -0.00001 -0.00001 -0.00132 D92 -3.13800 0.00000 0.00003 0.00001 0.00004 -3.13796 D93 3.12550 -0.00000 -0.00012 -0.00003 -0.00015 3.12535 D94 -0.01119 -0.00000 -0.00008 -0.00002 -0.00010 -0.01129 D95 -0.00324 0.00000 -0.00002 -0.00000 -0.00002 -0.00326 D96 3.14075 0.00000 -0.00000 0.00002 0.00001 3.14076 D97 3.13349 -0.00000 -0.00006 -0.00002 -0.00008 3.13341 D98 -0.00571 0.00000 -0.00004 0.00000 -0.00004 -0.00575 D99 0.00235 -0.00000 0.00002 -0.00001 0.00001 0.00236 D100 -3.13950 0.00000 0.00001 0.00001 0.00002 -3.13948 D101 3.14154 -0.00000 0.00000 -0.00002 -0.00002 3.14152 D102 -0.00030 -0.00000 -0.00001 -0.00001 -0.00002 -0.00032 D103 0.00309 0.00000 0.00001 0.00002 0.00003 0.00312 D104 -3.13992 0.00000 0.00002 0.00001 0.00003 -3.13989 D105 -3.13825 0.00000 0.00002 0.00001 0.00003 -3.13822 D106 0.00193 0.00000 0.00003 -0.00000 0.00003 0.00196 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006001 0.001800 NO RMS Displacement 0.001067 0.001200 YES Predicted change in Energy=-6.653782D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.163990 5.317020 7.767368 2 9 0 -0.098561 7.469628 1.211862 3 9 0 2.961846 10.174532 4.841652 4 8 0 2.627627 5.914563 5.046774 5 1 0 1.679500 5.749385 4.978064 6 7 0 4.977506 6.107399 1.593339 7 7 0 4.868580 8.148330 2.568923 8 7 0 4.702639 7.164219 3.495403 9 7 0 1.844375 7.702893 8.784130 10 7 0 -0.068065 9.160796 16.012205 11 6 0 5.032361 7.463878 1.451776 12 6 0 4.761437 5.956056 2.884806 13 6 0 4.377217 7.485751 4.866502 14 6 0 2.856139 7.317296 5.154104 15 6 0 2.025958 8.120648 4.085661 16 6 0 1.280065 7.435570 3.120581 17 6 0 0.622027 8.153575 2.133445 18 6 0 0.630425 9.550477 2.104006 19 6 0 1.405048 10.181358 3.045098 20 6 0 2.106026 9.511345 3.998001 21 6 0 2.490153 7.829863 6.492493 22 6 0 2.156928 7.106292 7.625222 23 6 0 1.749886 5.484656 9.414030 24 6 0 1.628244 6.827331 9.782456 25 6 0 1.271502 7.312508 11.128584 26 6 0 1.245249 6.452779 12.236840 27 6 0 0.901404 6.924326 13.494904 28 6 0 0.576066 8.277170 13.669397 29 6 0 0.604725 9.145912 12.568638 30 6 0 0.950737 8.665913 11.314542 31 6 0 0.220033 8.766946 14.964822 32 1 0 5.201619 7.954735 0.505868 33 1 0 4.636297 5.028006 3.418837 34 1 0 1.251773 6.356267 3.072517 35 1 0 -0.007451 10.074294 1.398372 36 1 0 2.481905 8.904145 6.623174 37 1 0 1.596605 4.612998 10.031312 38 1 0 1.507487 5.407520 12.129089 39 1 0 0.886984 6.254404 14.345435 40 1 0 0.355423 10.191041 12.703627 41 1 0 0.975441 9.333473 10.463433 42 1 0 4.679655 8.513915 5.045426 43 1 0 4.918195 6.816789 5.538283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.261371 0.000000 3 F 5.726414 5.464245 0.000000 4 O 2.823765 4.955489 4.277981 0.000000 5 H 2.863893 4.506109 4.609224 0.964857 0.000000 6 N 6.830754 5.269502 5.581755 4.181546 4.739344 7 N 6.508069 5.193721 3.592551 4.018872 4.661452 8 N 5.301562 5.325350 3.728905 2.876467 3.652315 9 N 2.613112 7.821040 4.785486 4.216568 4.281299 10 N 9.366645 14.896683 11.618489 11.749276 11.680924 11 C 7.261078 5.136531 4.808943 4.594250 5.159058 12 C 5.567271 5.358098 4.986312 3.037922 3.731323 13 C 4.244619 5.778343 3.038657 2.358431 3.210154 14 C 3.362934 4.928968 2.876212 1.425272 1.968201 15 C 4.629724 3.632648 2.380305 2.480434 2.557206 16 C 5.182876 2.354778 3.645872 2.799930 2.540278 17 C 6.493441 1.355119 4.110159 4.186059 3.871723 18 C 7.235167 2.378503 3.649613 5.086115 4.879454 19 C 6.821848 3.602093 2.377241 4.868978 4.842940 20 C 5.639490 4.097730 1.372586 3.782702 3.910856 21 C 2.836559 5.892052 2.906071 2.403618 2.697970 22 C 1.794923 6.808115 4.220220 2.879266 3.012737 23 C 1.706189 8.639006 6.661113 4.475285 4.444415 24 C 2.574615 8.766384 6.115047 4.925302 4.924102 25 C 4.009524 10.012149 7.111537 6.386058 6.359144 26 C 4.702150 11.153024 8.454996 7.341505 7.305694 27 C 6.081302 12.335737 9.470377 8.681611 8.632641 28 C 6.791019 12.501897 9.339219 9.172810 9.118472 29 C 6.335922 11.501343 8.143733 8.432804 8.385007 30 C 5.026879 10.227232 6.943976 7.047468 7.013429 31 C 8.214883 13.817686 10.581938 10.597183 10.534280 32 H 8.301452 5.368954 5.361259 5.604245 6.104870 33 H 5.010544 5.766380 5.595973 2.733298 3.419682 34 H 4.894261 2.554410 4.542393 2.446582 2.045083 35 H 8.240808 2.612924 4.547851 6.128445 5.862153 36 H 3.778586 6.164328 2.240100 3.382879 3.647294 37 H 2.437831 9.424257 7.728332 5.253827 5.180113 38 H 4.411780 11.225753 8.828721 7.188254 7.161259 39 H 6.766122 13.226444 10.487820 9.466279 9.414392 40 H 7.168937 11.818327 8.282776 9.059723 9.009207 41 H 4.981296 9.498367 6.021430 6.615048 6.590194 42 H 4.894657 6.214346 2.397924 3.311715 4.080208 43 H 3.847567 6.656723 3.948041 2.510438 3.455770 6 7 8 9 10 6 N 0.000000 7 N 2.264736 0.000000 8 N 2.193232 1.361756 0.000000 9 N 8.004348 6.926257 6.035767 0.000000 10 N 15.578341 14.356789 13.543126 7.617609 0.000000 11 C 1.364949 1.320347 2.091633 7.998988 15.520953 12 C 1.318134 2.217505 1.354970 6.809017 14.350019 13 C 3.601915 2.441172 1.445404 4.670145 12.115817 14 C 4.317765 3.379896 2.486822 3.788066 11.395079 15 C 4.356200 3.222075 2.903064 4.720498 12.153571 16 C 4.215160 3.699972 3.453713 5.697868 13.076232 17 C 4.842391 4.268827 4.414199 6.777084 13.932362 18 C 5.568903 4.488220 4.920685 7.036427 13.931179 19 C 5.609564 4.044255 4.492217 6.266761 13.090359 20 C 5.061091 3.395847 3.536100 5.123084 12.214363 21 C 5.758083 4.599211 3.784274 2.384272 9.946898 22 C 6.733280 5.831386 4.851743 1.340407 8.917010 23 C 8.483427 7.979781 6.824208 2.307873 7.768840 24 C 8.876795 8.017473 7.006599 1.345353 6.865297 25 C 10.300856 9.322305 8.370193 2.444800 5.390767 26 C 11.284198 10.462889 9.427216 3.720610 4.828202 27 C 12.606713 11.688188 10.700325 4.866903 3.504065 28 C 13.035020 11.902218 11.035280 5.079786 2.585430 29 C 12.198809 10.916498 10.151039 4.235744 3.508707 30 C 10.828788 9.597044 8.801749 2.851136 4.832278 31 C 14.439643 13.253301 12.418134 6.478552 1.155478 32 H 2.155336 2.098711 3.132287 8.936674 16.421652 33 H 2.148012 3.242335 2.138614 6.613337 14.064278 34 H 4.016341 4.067726 3.569327 5.898059 13.305746 35 H 6.373701 5.371704 5.920390 7.975100 14.642482 36 H 6.272882 4.764916 4.212119 2.553269 9.732530 37 H 9.212118 8.882097 7.672957 3.341303 7.695757 38 H 11.114535 10.497894 9.372061 4.070747 5.625658 39 H 13.392906 12.574829 11.537339 5.826048 3.483870 40 H 12.707410 11.280669 10.623150 4.875480 3.491051 41 H 10.251958 8.881689 8.194578 2.496776 5.648681 42 H 4.218642 2.510461 2.055427 4.761772 11.967854 43 H 4.008657 3.254622 2.083394 4.557310 11.834703 11 12 13 14 15 11 C 0.000000 12 C 2.097738 0.000000 13 C 3.477075 2.532728 0.000000 14 C 4.297053 3.260805 1.557168 0.000000 15 C 4.050576 3.689222 2.557582 1.573577 0.000000 16 C 4.106756 3.790053 3.555715 2.575502 1.398952 17 C 4.515684 4.746403 4.692232 3.849026 2.404840 18 C 4.914910 5.531254 5.092438 4.386798 2.814050 19 C 4.804246 5.398538 4.406540 3.841409 2.390571 20 C 4.386208 4.574985 3.164748 2.590963 1.395756 21 C 5.657350 4.656747 2.514612 1.479174 2.468375 22 C 6.819636 5.529743 3.561490 2.576790 3.684367 23 C 8.836824 7.205721 5.620254 4.767529 5.951149 24 C 9.021831 7.625850 5.670712 4.813464 5.855281 25 C 10.383043 9.054252 6.992077 6.181060 7.129169 26 C 11.475284 10.003542 8.074536 7.314882 8.356614 27 C 12.743346 11.331883 9.319109 8.575801 9.551422 28 C 13.030360 11.798826 9.621125 8.867373 9.694054 29 C 12.083783 11.010450 8.735601 7.961658 8.662099 30 C 10.741448 9.639772 7.396673 6.587892 7.328720 31 C 14.403434 13.208037 10.995440 10.261614 11.046954 32 H 1.079042 3.138125 4.462591 5.245351 4.788243 33 H 3.155894 1.078019 2.864152 3.379492 4.101580 34 H 4.259866 3.537392 3.776575 2.798316 2.176893 35 H 5.675987 6.473921 6.160665 5.468702 3.895254 36 H 5.943278 5.278531 2.947871 2.194608 2.694573 37 H 9.671628 7.930480 6.531445 5.717238 6.916554 38 H 11.430589 9.815592 8.080815 7.356394 8.504505 39 H 13.597553 12.101505 10.175860 9.459804 10.490143 40 H 12.486606 11.565349 9.214877 8.456198 9.019232 41 H 10.058030 9.120104 6.805277 5.982555 6.576512 42 H 3.760493 3.349270 1.086556 2.183785 2.849196 43 H 4.138998 2.793989 1.091539 2.156427 3.489297 16 17 18 19 20 16 C 0.000000 17 C 1.386717 0.000000 18 C 2.434807 1.397238 0.000000 19 C 2.749667 2.357146 1.372481 0.000000 20 C 2.400191 2.742693 2.401280 1.359527 0.000000 21 C 3.604105 4.753524 5.067338 4.311788 3.032726 22 C 4.600989 5.797615 6.228007 5.567665 4.352425 23 C 6.605626 7.835950 8.439226 7.920935 6.758286 24 C 6.698639 7.828076 8.207908 7.529363 6.394695 25 C 8.008953 9.057689 9.320004 8.578512 7.508430 26 C 9.169147 10.264488 10.613579 9.920482 8.830302 27 C 10.393812 11.431179 11.692846 10.957206 9.916398 28 C 10.605726 11.536706 11.635400 10.825381 9.869137 29 C 9.625337 10.482284 10.472480 9.613037 8.708803 30 C 8.292358 9.201255 9.258457 8.419423 7.455282 31 C 11.965879 12.852317 12.891195 12.061701 11.152679 32 H 4.741819 4.864278 5.098652 5.081288 4.919423 33 H 4.141210 5.247455 6.182923 6.094070 5.180543 34 H 1.080744 2.123383 3.395154 3.828259 3.397174 35 H 3.403904 2.150752 1.085905 2.172170 3.397318 36 H 3.983627 4.917333 4.926317 3.948863 2.720571 37 H 7.471634 8.709868 9.389057 8.935912 7.788078 38 H 9.236771 10.403738 10.882813 10.262501 9.127663 39 H 11.293672 12.361625 12.680004 11.974431 10.916187 40 H 10.014108 10.768059 10.622519 9.715400 8.905870 41 H 7.590277 8.420556 8.369358 7.478982 6.565948 42 H 4.052785 5.007377 5.111035 4.183866 2.952208 43 H 4.411821 5.642427 6.136145 5.466123 4.188244 21 22 23 24 25 21 C 0.000000 22 C 1.384799 0.000000 23 C 3.818817 2.448514 0.000000 24 C 3.545675 2.238522 1.397609 0.000000 25 C 4.821421 3.619398 2.551390 1.474694 0.000000 26 C 6.036859 4.746078 3.026579 2.512165 1.402874 27 C 7.237256 6.005216 4.409774 3.784174 2.426341 28 C 7.441220 6.356267 5.223422 4.279886 2.805341 29 C 6.496641 5.568369 4.966663 3.766459 2.424812 30 C 5.130393 4.183108 3.790908 2.487306 1.403273 31 C 8.821106 7.770396 6.627607 5.709823 4.235292 32 H 6.573228 7.789429 9.867680 10.004756 11.344619 33 H 4.680139 5.306621 6.669500 7.265095 8.716708 34 H 3.924450 4.702017 6.420483 6.736981 8.112644 35 H 6.101276 7.229608 9.402328 9.138443 10.195107 36 H 1.082232 2.083743 4.474107 3.875946 4.929209 37 H 4.865171 3.509949 1.079036 2.228497 2.932072 38 H 6.213259 4.857203 2.726950 2.745384 2.164643 39 H 8.168288 6.892005 5.065163 4.658164 3.408163 40 H 6.979285 6.208969 5.908980 4.633342 3.406745 41 H 4.508166 3.796273 4.063792 2.677803 2.148110 42 H 2.712167 3.873100 6.069979 5.881762 7.075570 43 H 2.798611 3.473287 5.180171 5.369999 6.692949 26 27 28 29 30 26 C 0.000000 27 C 1.386835 0.000000 28 C 2.414214 1.402312 0.000000 29 C 2.788068 2.425166 1.402570 0.000000 30 C 2.415643 2.790974 2.415955 1.386679 0.000000 31 C 3.721333 2.453604 1.429953 2.456278 3.724067 32 H 12.470944 13.721102 13.956296 12.963825 11.636289 33 H 9.554390 10.912039 11.494195 10.813398 9.442451 34 H 9.164833 10.443734 10.790751 9.918522 8.564815 35 H 11.495956 12.532933 12.415644 11.225484 10.061416 36 H 6.249141 7.323820 7.326294 6.239455 4.940665 37 H 2.893544 4.221612 5.263394 5.288586 4.299993 38 H 1.083026 2.129199 3.387475 3.870885 3.404494 39 H 2.147995 1.082778 2.155292 3.405510 3.873726 40 H 3.870953 3.405237 2.155062 1.082898 2.147084 41 H 3.393547 3.872891 3.399041 2.145809 1.081958 42 H 8.231637 9.391253 9.553447 8.579229 7.295872 43 H 7.648117 8.913697 9.332835 8.570689 7.247424 31 32 33 34 35 31 C 0.000000 32 H 15.314609 0.000000 33 H 12.914830 4.167820 0.000000 34 H 12.177962 4.974342 3.652290 0.000000 35 H 13.631195 5.694163 7.149244 4.267567 0.000000 36 H 8.643956 6.761631 5.471164 4.540052 5.904633 37 H 6.594676 10.719022 7.289499 7.182111 10.340522 38 H 4.580902 12.459302 9.262936 9.109720 11.799242 39 H 2.672327 14.595919 11.616883 11.279279 13.528416 40 H 2.675701 13.314354 11.453827 10.405153 11.311680 41 H 4.599358 10.904797 9.031348 7.972813 9.148236 42 H 10.878725 4.603555 3.846978 4.505351 6.140419 43 H 10.711464 5.167248 2.787699 4.442379 7.211947 36 37 38 39 40 36 H 0.000000 37 H 5.550955 0.000000 38 H 6.594769 2.244967 0.000000 39 H 8.318547 4.670057 2.452433 0.000000 40 H 6.568861 6.308435 4.953727 4.298279 0.000000 41 H 4.147451 4.780737 4.297742 4.955646 2.477562 42 H 2.733436 7.041406 8.360061 10.294655 8.953199 43 H 3.386672 6.006410 7.553654 9.702210 9.140384 41 42 43 41 H 0.000000 42 H 6.614202 0.000000 43 H 6.792357 1.783268 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): 0.3306761 0.0573488 0.0543048 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 2799.2059845625 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.1578501039 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.31D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.18D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25339.chk" B after Tr= -0.001504 0.000766 -0.000351 Rot= 1.000000 -0.000012 0.000005 0.000056 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. SCF Done: E(RB3LYP) = -1755.14628206 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0033 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 0.000002933 0.000004593 -0.000009508 2 9 0.000002515 0.000001011 0.000003861 3 9 0.000006257 0.000008737 -0.000005257 4 8 -0.000008633 0.000025533 0.000008760 5 1 0.000009485 -0.000000199 -0.000002401 6 7 -0.000001395 -0.000015833 0.000016684 7 7 0.000029922 0.000009679 -0.000028878 8 7 -0.000002607 -0.000025763 0.000060665 9 7 0.000013720 0.000004479 -0.000022640 10 7 0.000004083 0.000001632 -0.000000659 11 6 -0.000018260 0.000015673 0.000006556 12 6 0.000005154 0.000008239 -0.000023667 13 6 -0.000053067 0.000014571 -0.000033141 14 6 0.000041259 -0.000057249 0.000011086 15 6 -0.000032759 0.000021286 -0.000025429 16 6 0.000002929 -0.000003190 0.000021976 17 6 -0.000005599 0.000009781 -0.000014483 18 6 -0.000001049 -0.000019772 -0.000003234 19 6 -0.000000922 0.000010836 0.000001325 20 6 -0.000001863 -0.000009056 0.000004124 21 6 0.000006065 0.000012275 -0.000021738 22 6 -0.000015361 -0.000002367 0.000025168 23 6 -0.000010914 0.000007804 0.000015504 24 6 0.000001429 -0.000016932 0.000011938 25 6 -0.000001936 0.000000153 -0.000002113 26 6 0.000004962 -0.000003159 -0.000001884 27 6 -0.000001381 0.000002770 0.000002465 28 6 0.000002513 0.000002765 0.000006934 29 6 0.000000794 0.000000237 -0.000001181 30 6 -0.000006606 -0.000001433 -0.000004183 31 6 -0.000008054 -0.000005935 -0.000004887 32 1 -0.000003713 -0.000000208 0.000001177 33 1 0.000006948 -0.000002948 -0.000007759 34 1 0.000008766 0.000001329 -0.000005019 35 1 -0.000000370 0.000000305 0.000003992 36 1 0.000002528 -0.000004989 0.000008372 37 1 0.000000177 -0.000001086 -0.000002156 38 1 0.000003045 0.000002272 -0.000001265 39 1 0.000001201 0.000000057 -0.000002569 40 1 -0.000000109 -0.000001894 -0.000002198 41 1 -0.000000332 0.000001072 0.000002637 42 1 0.000012476 0.000001834 0.000010495 43 1 0.000005770 0.000003090 0.000002533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060665 RMS 0.000014249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035445 RMS 0.000006636 Search for a local minimum. Step number 15 out of a maximum of 200 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 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 DE= -9.96D-08 DEPred=-6.65D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 4.35D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 -1 -1 0 Eigenvalues --- 0.00082 0.00212 0.00534 0.00785 0.01029 Eigenvalues --- 0.01110 0.01273 0.01484 0.01507 0.01556 Eigenvalues --- 0.01754 0.01773 0.01932 0.01974 0.02042 Eigenvalues --- 0.02051 0.02113 0.02117 0.02126 0.02154 Eigenvalues --- 0.02158 0.02186 0.02192 0.02199 0.02214 Eigenvalues --- 0.02248 0.02258 0.02287 0.02316 0.02404 Eigenvalues --- 0.02468 0.02558 0.03388 0.04089 0.04721 Eigenvalues --- 0.05430 0.05671 0.06509 0.06873 0.07741 Eigenvalues --- 0.08036 0.08456 0.09799 0.12813 0.15629 Eigenvalues --- 0.15853 0.15929 0.15971 0.15999 0.16001 Eigenvalues --- 0.16002 0.16007 0.16021 0.16043 0.16096 Eigenvalues --- 0.16806 0.21564 0.22046 0.22551 0.22955 Eigenvalues --- 0.23113 0.23359 0.23388 0.23657 0.23861 Eigenvalues --- 0.24167 0.24448 0.24775 0.24882 0.24929 Eigenvalues --- 0.24975 0.25026 0.25136 0.25476 0.25601 Eigenvalues --- 0.25836 0.26442 0.27685 0.31690 0.34275 Eigenvalues --- 0.34508 0.34680 0.35132 0.35191 0.35336 Eigenvalues --- 0.35518 0.35543 0.35609 0.35686 0.35719 Eigenvalues --- 0.35933 0.36028 0.36097 0.36420 0.39028 Eigenvalues --- 0.39913 0.41027 0.41447 0.42072 0.42170 Eigenvalues --- 0.43569 0.43995 0.45154 0.45194 0.45473 Eigenvalues --- 0.46191 0.46414 0.46804 0.47904 0.48488 Eigenvalues --- 0.49583 0.50206 0.50774 0.51954 0.52721 Eigenvalues --- 0.53779 0.53951 0.54031 0.54604 0.57859 Eigenvalues --- 0.61179 0.63410 1.30736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.32606561D-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. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.92622 0.02758 -1.14006 0.24204 -0.05578 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00188063 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000211 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 3.39191 -0.00000 -0.00004 0.00000 -0.00004 3.39187 R2 3.22423 0.00001 -0.00010 0.00005 -0.00006 3.22417 R3 2.56080 -0.00000 0.00003 -0.00002 0.00001 2.56081 R4 2.59381 0.00001 0.00006 -0.00001 0.00005 2.59386 R5 1.82332 -0.00001 0.00002 -0.00001 0.00001 1.82333 R6 2.69337 -0.00003 0.00012 -0.00007 0.00005 2.69342 R7 2.57938 0.00001 -0.00012 0.00004 -0.00007 2.57931 R8 2.49091 -0.00002 0.00005 -0.00004 0.00000 2.49092 R9 2.57335 0.00003 -0.00023 0.00010 -0.00012 2.57322 R10 2.49509 -0.00001 0.00009 -0.00005 0.00005 2.49514 R11 2.56052 0.00001 0.00004 0.00002 0.00006 2.56058 R12 2.73142 -0.00002 0.00002 -0.00005 -0.00003 2.73139 R13 2.53300 -0.00001 0.00011 -0.00005 0.00006 2.53306 R14 2.54235 0.00002 -0.00013 0.00006 -0.00008 2.54227 R15 2.18354 -0.00000 0.00000 -0.00000 0.00000 2.18354 R16 2.03909 -0.00000 0.00001 -0.00000 0.00001 2.03910 R17 2.03716 -0.00000 0.00001 -0.00000 0.00000 2.03716 R18 2.94262 -0.00002 0.00013 -0.00009 0.00004 2.94266 R19 2.05329 0.00001 -0.00002 0.00002 0.00000 2.05329 R20 2.06271 0.00000 -0.00003 0.00002 -0.00001 2.06270 R21 2.97363 0.00004 -0.00011 0.00013 0.00002 2.97365 R22 2.79523 -0.00000 -0.00008 -0.00001 -0.00009 2.79515 R23 2.64364 -0.00001 0.00004 -0.00003 0.00001 2.64365 R24 2.63760 0.00000 -0.00003 -0.00000 -0.00003 2.63756 R25 2.62051 0.00001 -0.00002 0.00002 -0.00000 2.62051 R26 2.04231 -0.00000 0.00003 -0.00001 0.00002 2.04233 R27 2.64040 -0.00001 0.00004 -0.00003 0.00001 2.64041 R28 2.59361 0.00001 -0.00001 0.00001 -0.00000 2.59361 R29 2.05206 -0.00000 0.00003 -0.00001 0.00002 2.05208 R30 2.56913 0.00000 -0.00000 0.00000 0.00000 2.56914 R31 2.61689 0.00001 -0.00009 0.00005 -0.00004 2.61685 R32 2.04512 -0.00000 0.00004 -0.00001 0.00003 2.04515 R33 2.64110 -0.00001 0.00007 -0.00004 0.00003 2.64113 R34 2.03908 -0.00000 0.00002 -0.00000 0.00002 2.03910 R35 2.78677 -0.00001 0.00003 -0.00003 0.00000 2.78677 R36 2.65105 -0.00000 -0.00002 -0.00000 -0.00002 2.65102 R37 2.65180 -0.00000 -0.00001 -0.00000 -0.00001 2.65179 R38 2.62074 0.00000 0.00001 0.00000 0.00001 2.62075 R39 2.04662 -0.00000 0.00003 -0.00001 0.00003 2.04665 R40 2.64999 -0.00000 -0.00000 0.00000 -0.00000 2.64998 R41 2.04615 -0.00000 0.00002 -0.00001 0.00001 2.04617 R42 2.65047 0.00000 0.00001 0.00000 0.00001 2.65049 R43 2.70222 -0.00001 0.00003 -0.00001 0.00001 2.70223 R44 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R45 2.04638 -0.00000 0.00002 -0.00001 0.00001 2.04639 R46 2.04460 -0.00000 0.00002 -0.00001 0.00002 2.04462 A1 1.54833 0.00000 0.00002 -0.00001 0.00002 1.54834 A2 1.90858 0.00000 0.00002 0.00001 0.00003 1.90861 A3 1.79498 0.00000 0.00006 -0.00001 0.00004 1.79502 A4 1.78865 0.00000 0.00001 0.00001 0.00001 1.78867 A5 1.90975 -0.00001 0.00008 -0.00005 0.00003 1.90978 A6 2.10837 -0.00001 0.00007 -0.00006 0.00001 2.10839 A7 2.25957 0.00002 -0.00016 0.00009 -0.00007 2.25950 A8 1.97074 -0.00000 -0.00005 -0.00000 -0.00005 1.97069 A9 2.00693 0.00000 -0.00004 0.00002 -0.00002 2.00690 A10 2.15232 -0.00000 0.00006 -0.00002 0.00004 2.15237 A11 2.12392 -0.00000 -0.00002 -0.00000 -0.00002 2.12390 A12 1.92437 0.00001 -0.00011 0.00005 -0.00006 1.92431 A13 2.21834 -0.00001 0.00008 -0.00008 0.00000 2.21835 A14 2.14045 0.00001 0.00003 0.00003 0.00006 2.14050 A15 1.95095 0.00000 -0.00006 0.00006 0.00000 1.95095 A16 1.87972 0.00000 -0.00004 0.00004 -0.00000 1.87972 A17 1.91335 -0.00000 0.00007 -0.00004 0.00003 1.91338 A18 1.92181 0.00001 -0.00014 0.00007 -0.00007 1.92174 A19 1.87985 -0.00000 0.00001 -0.00002 -0.00000 1.87984 A20 1.91838 -0.00001 0.00016 -0.00012 0.00005 1.91843 A21 1.82262 0.00000 -0.00007 0.00006 -0.00002 1.82261 A22 1.94629 -0.00000 0.00004 0.00001 0.00004 1.94634 A23 1.94928 -0.00000 -0.00001 -0.00001 -0.00001 1.94926 A24 1.91210 0.00001 -0.00003 0.00001 -0.00002 1.91208 A25 1.95123 -0.00000 0.00002 -0.00003 -0.00000 1.95123 A26 1.88275 -0.00000 0.00005 -0.00004 0.00001 1.88276 A27 2.09404 -0.00002 0.00015 -0.00006 0.00009 2.09413 A28 2.11888 0.00002 -0.00013 0.00002 -0.00010 2.11878 A29 2.06598 0.00000 -0.00001 0.00003 0.00002 2.06599 A30 2.08349 0.00000 -0.00004 0.00000 -0.00004 2.08346 A31 2.13376 -0.00000 0.00014 -0.00005 0.00009 2.13385 A32 2.06349 -0.00000 -0.00009 0.00004 -0.00005 2.06344 A33 2.06589 0.00000 -0.00000 0.00001 0.00000 2.06590 A34 2.08686 0.00000 -0.00002 0.00001 -0.00001 2.08685 A35 2.12915 -0.00000 0.00003 -0.00002 0.00001 2.12916 A36 2.03588 0.00000 0.00004 -0.00000 0.00004 2.03593 A37 2.08567 0.00000 -0.00007 0.00003 -0.00004 2.08562 A38 2.15960 -0.00000 0.00003 -0.00002 0.00001 2.15961 A39 2.14727 -0.00000 -0.00010 0.00003 -0.00008 2.14720 A40 2.06983 0.00001 -0.00011 0.00004 -0.00007 2.06976 A41 2.11084 -0.00001 0.00001 0.00001 0.00001 2.11086 A42 2.10074 -0.00000 0.00010 -0.00005 0.00005 2.10079 A43 2.23775 -0.00001 0.00014 -0.00008 0.00006 2.23782 A44 2.04330 0.00001 -0.00012 0.00009 -0.00003 2.04327 A45 2.00211 -0.00000 -0.00002 -0.00002 -0.00003 2.00208 A46 1.95642 0.00000 -0.00000 0.00001 0.00001 1.95643 A47 2.19530 -0.00001 0.00000 -0.00003 -0.00003 2.19527 A48 2.13029 0.00000 -0.00000 0.00001 0.00001 2.13031 A49 1.94973 -0.00000 -0.00003 -0.00001 -0.00003 1.94970 A50 2.10275 -0.00000 0.00016 -0.00004 0.00012 2.10287 A51 2.23051 0.00000 -0.00014 0.00005 -0.00010 2.23041 A52 1.99943 0.00000 0.00005 -0.00000 0.00005 1.99948 A53 2.09683 0.00000 0.00006 -0.00000 0.00006 2.09689 A54 2.18677 -0.00001 -0.00012 0.00000 -0.00012 2.18666 A55 2.12236 -0.00001 -0.00003 -0.00002 -0.00005 2.12231 A56 2.08699 0.00000 -0.00001 0.00002 0.00001 2.08700 A57 2.07384 0.00000 0.00004 0.00000 0.00004 2.07388 A58 2.10936 -0.00000 -0.00002 0.00000 -0.00002 2.10934 A59 2.10405 -0.00000 -0.00005 -0.00000 -0.00006 2.10399 A60 2.06968 0.00000 0.00007 0.00000 0.00007 2.06975 A61 2.09257 0.00000 -0.00001 0.00000 -0.00000 2.09257 A62 2.10076 -0.00000 0.00002 -0.00001 0.00000 2.10077 A63 2.08984 0.00000 -0.00001 0.00001 -0.00000 2.08984 A64 2.08880 -0.00000 0.00002 -0.00001 0.00001 2.08881 A65 2.09546 -0.00000 -0.00001 0.00000 -0.00000 2.09545 A66 2.09893 0.00000 -0.00001 0.00001 -0.00001 2.09892 A67 2.09494 0.00000 -0.00002 0.00001 -0.00001 2.09494 A68 2.08892 0.00000 -0.00001 0.00001 -0.00000 2.08892 A69 2.09932 -0.00000 0.00002 -0.00002 0.00001 2.09933 A70 2.10683 -0.00000 -0.00001 -0.00001 -0.00002 2.10681 A71 2.07785 0.00000 -0.00001 0.00002 0.00001 2.07786 A72 2.09850 -0.00000 0.00002 -0.00001 0.00001 2.09851 A73 3.13992 0.00000 -0.00020 0.00023 0.00003 3.13995 A74 3.14087 0.00001 0.00044 -0.00048 -0.00005 3.14082 D1 -0.00762 0.00000 -0.00001 0.00007 0.00006 -0.00755 D2 3.08260 0.00000 0.00000 0.00003 0.00003 3.08263 D3 -0.00148 -0.00000 -0.00001 -0.00008 -0.00009 -0.00157 D4 3.12049 -0.00000 -0.00034 -0.00002 -0.00035 3.12014 D5 -2.88013 -0.00000 0.00139 -0.00051 0.00088 -2.87925 D6 -0.81673 0.00001 0.00133 -0.00045 0.00087 -0.81586 D7 1.29133 -0.00000 0.00141 -0.00050 0.00090 1.29224 D8 0.00343 0.00001 -0.00012 0.00014 0.00002 0.00345 D9 3.13923 0.00000 -0.00002 -0.00006 -0.00008 3.13915 D10 -0.01054 0.00000 -0.00014 0.00026 0.00012 -0.01043 D11 3.12363 -0.00000 0.00035 -0.00011 0.00024 3.12387 D12 -0.01123 0.00001 -0.00038 0.00059 0.00022 -0.01101 D13 -3.05052 0.00001 -0.00037 0.00079 0.00042 -3.05010 D14 0.00486 -0.00001 0.00031 -0.00046 -0.00015 0.00471 D15 -3.13104 -0.00001 0.00021 -0.00026 -0.00005 -3.13109 D16 0.01438 -0.00001 0.00034 -0.00056 -0.00022 0.01416 D17 -3.12018 -0.00000 -0.00013 -0.00021 -0.00034 -3.12052 D18 3.04210 -0.00001 0.00035 -0.00079 -0.00044 3.04167 D19 -0.09246 -0.00001 -0.00012 -0.00044 -0.00056 -0.09302 D20 1.73816 0.00000 -0.00043 0.00004 -0.00039 1.73777 D21 -0.37506 -0.00001 -0.00019 -0.00011 -0.00030 -0.37536 D22 -2.46187 0.00000 -0.00040 0.00003 -0.00037 -2.46224 D23 -1.27835 0.00000 -0.00044 0.00029 -0.00015 -1.27850 D24 2.89162 -0.00001 -0.00020 0.00014 -0.00006 2.89156 D25 0.80481 0.00000 -0.00041 0.00028 -0.00013 0.80468 D26 0.01504 -0.00000 0.00003 -0.00005 -0.00002 0.01502 D27 -3.07738 0.00000 0.00002 -0.00000 0.00001 -3.07737 D28 -0.01662 0.00000 -0.00004 -0.00001 -0.00005 -0.01667 D29 -3.14035 0.00000 0.00013 0.00004 0.00017 -3.14018 D30 1.17500 -0.00000 0.00021 -0.00047 -0.00025 1.17474 D31 -0.91162 -0.00001 0.00023 -0.00051 -0.00029 -0.91191 D32 -2.99776 -0.00001 0.00017 -0.00046 -0.00028 -2.99805 D33 -3.01957 0.00000 0.00003 -0.00033 -0.00030 -3.01987 D34 1.17700 0.00000 0.00004 -0.00038 -0.00033 1.17666 D35 -0.90915 0.00000 -0.00001 -0.00032 -0.00033 -0.90948 D36 -0.92783 0.00000 0.00015 -0.00044 -0.00029 -0.92812 D37 -3.01445 -0.00000 0.00017 -0.00049 -0.00032 -3.01477 D38 1.18260 -0.00000 0.00011 -0.00043 -0.00032 1.18228 D39 -0.08912 -0.00000 0.00057 -0.00021 0.00037 -0.08875 D40 -3.12974 -0.00000 0.00043 -0.00014 0.00030 -3.12945 D41 1.91981 0.00000 0.00049 -0.00013 0.00036 1.92017 D42 -1.12081 0.00000 0.00034 -0.00006 0.00029 -1.12052 D43 -2.23565 0.00000 0.00053 -0.00018 0.00035 -2.23530 D44 1.00691 0.00000 0.00038 -0.00011 0.00028 1.00719 D45 0.16811 -0.00000 -0.00101 0.00013 -0.00089 0.16723 D46 -2.98018 -0.00000 -0.00068 0.00006 -0.00063 -2.98081 D47 -1.86702 -0.00000 -0.00093 0.00008 -0.00086 -1.86787 D48 1.26787 -0.00000 -0.00060 0.00001 -0.00060 1.26728 D49 2.31282 -0.00001 -0.00094 0.00010 -0.00083 2.31198 D50 -0.83548 -0.00001 -0.00061 0.00003 -0.00057 -0.83605 D51 -3.07030 -0.00000 -0.00002 -0.00006 -0.00008 -3.07038 D52 -0.00511 -0.00001 0.00023 -0.00022 0.00001 -0.00510 D53 -0.02664 -0.00000 0.00011 -0.00013 -0.00002 -0.02666 D54 3.03855 -0.00001 0.00036 -0.00029 0.00007 3.03862 D55 0.03457 0.00001 -0.00013 0.00021 0.00008 0.03465 D56 3.11286 0.00000 -0.00009 0.00009 0.00000 3.11287 D57 -3.00763 0.00001 -0.00028 0.00028 0.00001 -3.00762 D58 0.07067 0.00000 -0.00024 0.00017 -0.00007 0.07060 D59 -3.13744 0.00000 0.00006 0.00002 0.00008 -3.13736 D60 -0.05038 -0.00000 0.00008 -0.00002 0.00006 -0.05032 D61 0.07748 0.00000 -0.00020 0.00018 -0.00002 0.07747 D62 -3.11864 0.00000 -0.00017 0.00013 -0.00004 -3.11868 D63 -3.11552 0.00000 -0.00010 0.00008 -0.00002 -3.11554 D64 0.09197 0.00000 -0.00013 0.00002 -0.00010 0.09187 D65 0.08124 0.00000 -0.00012 0.00013 0.00000 0.08124 D66 -2.99445 0.00000 -0.00015 0.00007 -0.00008 -2.99453 D67 -0.03633 -0.00000 -0.00002 -0.00009 -0.00010 -0.03643 D68 3.03629 -0.00000 0.00001 -0.00002 -0.00002 3.03627 D69 3.03762 -0.00000 0.00023 -0.00017 0.00006 3.03767 D70 -0.03917 -0.00000 0.00020 -0.00006 0.00014 -0.03903 D71 0.05511 -0.00000 0.00038 -0.00009 0.00029 0.05540 D72 3.14053 -0.00000 0.00039 -0.00014 0.00025 3.14078 D73 -3.07991 -0.00000 0.00005 -0.00002 0.00003 -3.07988 D74 0.00551 -0.00000 0.00006 -0.00007 -0.00001 0.00550 D75 0.01048 0.00000 0.00003 0.00007 0.00010 0.01058 D76 3.13314 -0.00000 -0.00015 0.00002 -0.00013 3.13301 D77 -3.10971 0.00000 0.00038 0.00000 0.00038 -3.10933 D78 0.01295 -0.00000 0.00020 -0.00005 0.00015 0.01310 D79 -2.96375 0.00001 0.00314 0.00016 0.00330 -2.96045 D80 0.17646 0.00001 0.00311 0.00018 0.00329 0.17975 D81 0.19775 0.00001 0.00332 0.00022 0.00354 0.20129 D82 -2.94522 0.00001 0.00330 0.00023 0.00353 -2.94169 D83 -3.13626 0.00000 0.00006 0.00002 0.00009 -3.13618 D84 0.02054 0.00000 0.00031 0.00003 0.00034 0.02088 D85 0.00669 0.00000 0.00009 0.00001 0.00010 0.00679 D86 -3.11968 0.00000 0.00033 0.00002 0.00035 -3.11933 D87 3.13534 -0.00000 -0.00008 -0.00002 -0.00010 3.13523 D88 -0.00486 -0.00000 -0.00008 -0.00002 -0.00010 -0.00496 D89 -0.00759 -0.00000 -0.00010 -0.00001 -0.00012 -0.00771 D90 3.13540 -0.00000 -0.00010 -0.00001 -0.00011 3.13529 D91 -0.00132 0.00000 -0.00001 -0.00001 -0.00001 -0.00134 D92 -3.13796 0.00000 0.00006 0.00001 0.00006 -3.13790 D93 3.12535 -0.00000 -0.00024 -0.00002 -0.00026 3.12509 D94 -0.01129 -0.00000 -0.00018 -0.00000 -0.00018 -0.01148 D95 -0.00326 -0.00000 -0.00006 0.00000 -0.00006 -0.00332 D96 3.14076 -0.00000 -0.00004 0.00002 -0.00002 3.14074 D97 3.13341 -0.00000 -0.00013 -0.00001 -0.00014 3.13327 D98 -0.00575 -0.00000 -0.00010 0.00000 -0.00010 -0.00585 D99 0.00236 0.00000 0.00005 -0.00000 0.00004 0.00241 D100 -3.13948 0.00000 0.00003 0.00000 0.00003 -3.13945 D101 3.14152 0.00000 0.00002 -0.00002 0.00001 3.14153 D102 -0.00032 0.00000 0.00001 -0.00001 -0.00000 -0.00033 D103 0.00312 -0.00000 0.00004 0.00001 0.00004 0.00317 D104 -3.13989 0.00000 0.00003 0.00001 0.00004 -3.13985 D105 -3.13822 0.00000 0.00006 0.00000 0.00006 -3.13816 D106 0.00196 0.00000 0.00005 0.00000 0.00005 0.00201 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.010888 0.001800 NO RMS Displacement 0.001881 0.001200 NO Predicted change in Energy=-9.048521D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.162936 5.317166 7.767036 2 9 0 -0.099702 7.471097 1.213226 3 9 0 2.963941 10.174285 4.841570 4 8 0 2.627957 5.914632 5.046844 5 1 0 1.679824 5.749696 4.977572 6 7 0 4.976656 6.106179 1.593176 7 7 0 4.868385 8.147345 2.568275 8 7 0 4.702915 7.163546 3.495076 9 7 0 1.845076 7.703129 8.784178 10 7 0 -0.068976 9.160308 16.012038 11 6 0 5.031396 7.462578 1.451178 12 6 0 4.761462 5.955160 2.884830 13 6 0 4.377881 7.485434 4.866168 14 6 0 2.856818 7.317337 5.154168 15 6 0 2.026575 8.120978 4.085974 16 6 0 1.279880 7.436266 3.121247 17 6 0 0.621759 8.154637 2.134436 18 6 0 0.630929 9.551539 2.104978 19 6 0 1.406363 10.182045 3.045652 20 6 0 2.107336 9.511615 3.998268 21 6 0 2.491328 7.829898 6.492645 22 6 0 2.157324 7.106445 7.625194 23 6 0 1.748632 5.484824 9.413615 24 6 0 1.628094 6.827557 9.782255 25 6 0 1.271327 7.312650 11.128409 26 6 0 1.248025 6.453437 12.237115 27 6 0 0.904019 6.924827 13.495201 28 6 0 0.575564 8.276977 13.669224 29 6 0 0.601347 9.145225 12.567997 30 6 0 0.947559 8.665399 11.313893 31 6 0 0.219326 8.766578 14.964665 32 1 0 5.200075 7.953200 0.505040 33 1 0 4.636908 5.027237 3.419219 34 1 0 1.250891 6.356972 3.073182 35 1 0 -0.006969 10.075669 1.399582 36 1 0 2.483943 8.904177 6.623518 37 1 0 1.594190 4.613245 10.030735 38 1 0 1.512949 5.408808 12.129679 39 1 0 0.891938 6.255339 14.346119 40 1 0 0.349661 10.189834 12.702642 41 1 0 0.970091 9.332580 10.462416 42 1 0 4.680480 8.513607 5.044773 43 1 0 4.918883 6.816541 5.537988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260260 0.000000 3 F 5.726393 5.464249 0.000000 4 O 2.823589 4.955738 4.277811 0.000000 5 H 2.863842 4.505578 4.609169 0.964862 0.000000 6 N 6.830528 5.270368 5.581449 4.181017 4.738176 7 N 6.508186 5.193781 3.592111 4.018436 4.660509 8 N 5.301911 5.326027 3.728488 2.876321 3.651828 9 N 2.613128 7.820187 4.785669 4.216550 4.281759 10 N 9.366495 14.894939 11.619212 11.749184 11.681182 11 C 7.260917 5.136620 4.808584 4.593634 5.157756 12 C 5.567344 5.359407 4.986073 3.037728 3.730721 13 C 4.245281 5.778663 3.038050 2.358452 3.210095 14 C 3.362921 4.929064 2.875995 1.425298 1.968247 15 C 4.629274 3.632640 2.380263 2.480503 2.556983 16 C 5.182059 2.354783 3.645863 2.800108 2.539767 17 C 6.492508 1.355123 4.110155 4.186237 3.871261 18 C 7.234354 2.378504 3.649616 5.086236 4.879138 19 C 6.821358 3.602119 2.377274 4.869074 4.842810 20 C 5.639159 4.097705 1.372612 3.782703 3.910733 21 C 2.836501 5.891896 2.906125 2.403591 2.698374 22 C 1.794902 6.807383 4.220288 2.879201 3.013084 23 C 1.706159 8.637592 6.661203 4.475113 4.444477 24 C 2.574577 8.765140 6.115181 4.925167 4.924372 25 C 4.009458 10.010778 7.111839 6.385948 6.359442 26 C 4.702104 11.152494 8.454772 7.341289 7.306345 27 C 6.081227 12.335022 9.470353 8.681428 8.633239 28 C 6.790880 12.500292 9.339786 9.172700 9.118737 29 C 6.335758 11.498913 8.144845 8.432771 8.384944 30 C 5.026728 10.224802 6.945034 7.047436 7.013308 31 C 8.214738 13.816010 10.582609 10.597088 10.534546 32 H 8.301173 5.368574 5.360877 5.603529 6.103371 33 H 5.010799 5.768391 5.595892 2.733591 3.419760 34 H 4.893393 2.554371 4.542424 2.446900 2.044375 35 H 8.239922 2.612876 4.547891 6.128587 5.861853 36 H 3.778535 6.164430 2.240293 3.382901 3.647807 37 H 2.437890 9.422582 7.728442 5.253708 5.180088 38 H 4.411750 11.225980 8.827893 7.187883 7.162171 39 H 6.766087 13.226273 10.487506 9.466064 9.415207 40 H 7.168756 11.815249 8.284392 9.059758 9.008932 41 H 4.981115 9.495108 6.023107 6.615082 6.589711 42 H 4.895506 6.214316 2.397008 3.311726 4.080154 43 H 3.848639 6.657192 3.947308 2.510578 3.455970 6 7 8 9 10 6 N 0.000000 7 N 2.264707 0.000000 8 N 2.193213 1.361690 0.000000 9 N 8.004221 6.926411 6.035975 0.000000 10 N 15.578500 14.357520 13.543719 7.617671 0.000000 11 C 1.364910 1.320373 2.091612 7.998962 15.521428 12 C 1.318137 2.217501 1.355000 6.809039 14.350251 13 C 3.601854 2.441113 1.445390 4.670471 12.116524 14 C 4.317554 3.379668 2.486827 3.788065 11.395181 15 C 4.356194 3.221798 2.903210 4.720240 12.153294 16 C 4.215482 3.699835 3.454171 5.697320 13.075328 17 C 4.842961 4.268736 4.414685 6.776389 13.931128 18 C 5.569362 4.488033 4.920971 7.035801 13.930156 19 C 5.609756 4.043945 4.492279 6.266433 13.089986 20 C 5.061072 3.395512 3.536051 5.122923 12.214353 21 C 5.757851 4.599114 3.784251 2.384290 9.947060 22 C 6.733083 5.831445 4.851924 1.340439 8.917058 23 C 8.483247 7.980010 6.824588 2.307893 7.768659 24 C 8.876613 8.017657 7.006856 1.345312 6.865272 25 C 10.300762 9.322630 8.370532 2.444807 5.390740 26 C 11.283471 10.462447 9.426758 3.720346 4.828217 27 C 12.606140 11.687962 10.700051 4.866732 3.504078 28 C 13.035064 11.902780 11.035762 5.079826 2.585436 29 C 12.199419 10.917775 10.152232 4.236011 3.508700 30 C 10.829384 9.598285 8.802962 2.851483 4.832271 31 C 14.439759 13.253968 12.418685 6.478611 1.155479 32 H 2.155329 2.098725 3.132257 8.936592 16.422149 33 H 2.148017 3.242339 2.138675 6.613434 14.064377 34 H 4.016795 4.067755 3.570018 5.897515 13.304689 35 H 6.374233 5.371532 5.920689 7.974414 14.641229 36 H 6.272699 4.764803 4.211981 2.553256 9.732795 37 H 9.212075 8.882484 7.673529 3.341292 7.695316 38 H 11.113123 10.496618 9.370772 4.070208 5.625739 39 H 13.391965 12.574157 11.536617 5.825784 3.483889 40 H 12.708483 11.282553 10.624900 4.875892 3.491029 41 H 10.253079 8.883633 8.196493 2.497437 5.648685 42 H 4.218644 2.510478 2.055415 4.762304 11.968978 43 H 4.008677 3.254656 2.083397 4.557639 11.835442 11 12 13 14 15 11 C 0.000000 12 C 2.097744 0.000000 13 C 3.477033 2.532701 0.000000 14 C 4.296745 3.260841 1.557187 0.000000 15 C 4.050257 3.689596 2.557589 1.573589 0.000000 16 C 4.106543 3.790908 3.555950 2.575586 1.398957 17 C 4.515605 4.747413 4.692404 3.849071 2.404816 18 C 4.914806 5.532035 5.092407 4.386776 2.814015 19 C 4.804031 5.398992 4.406349 3.841382 2.390592 20 C 4.385925 4.575205 3.164496 2.590885 1.395739 21 C 5.657142 4.656660 2.514590 1.479129 2.468357 22 C 6.819501 5.529742 3.561843 2.576769 3.684081 23 C 8.836767 7.205789 5.620913 4.767502 5.950658 24 C 9.021782 7.625847 5.671159 4.813402 5.854857 25 C 10.383131 9.054304 6.992582 6.181049 7.128793 26 C 11.474698 10.002888 8.074149 7.314553 8.356312 27 C 12.742955 11.331377 9.318917 8.575566 9.551150 28 C 13.030669 11.798972 9.621743 8.867424 9.693733 29 C 12.084714 11.011213 8.737007 7.961985 8.661702 30 C 10.742329 9.640557 7.398147 6.588228 7.328266 31 C 14.403845 13.208236 10.996115 10.261702 11.046668 32 H 1.079046 3.138143 4.462538 5.244956 4.787727 33 H 3.155898 1.078020 2.864174 3.379840 4.102393 34 H 4.259751 3.538508 3.777075 2.798536 2.176959 35 H 5.675916 6.474758 6.160637 5.468692 3.895230 36 H 5.943133 5.278407 2.947560 2.194559 2.694757 37 H 9.671705 7.930719 6.532316 5.717276 6.916020 38 H 11.429253 9.814203 8.079530 7.355694 8.504168 39 H 13.596766 12.100598 10.175186 9.459417 10.489928 40 H 12.488074 11.566584 9.216868 8.456745 9.018823 41 H 10.059498 9.121473 6.807567 5.983180 6.575953 42 H 3.760549 3.349264 1.086557 2.183752 2.848976 43 H 4.139087 2.793923 1.091533 2.156438 3.489319 16 17 18 19 20 16 C 0.000000 17 C 1.386714 0.000000 18 C 2.434814 1.397243 0.000000 19 C 2.749730 2.357181 1.372481 0.000000 20 C 2.400191 2.742663 2.401232 1.359528 0.000000 21 C 3.604008 4.753391 5.067223 4.311787 3.032744 22 C 4.600459 5.796990 6.227451 5.567356 4.352233 23 C 6.604676 7.834807 8.438223 7.920353 6.757937 24 C 6.697821 7.827068 8.207009 7.528850 6.394400 25 C 8.008121 9.056624 9.319069 8.578032 7.508214 26 C 9.168752 10.264035 10.613164 9.920211 8.830033 27 C 10.393352 11.430621 11.692364 10.956956 9.916208 28 C 10.604842 11.535529 11.634404 10.824962 9.869045 29 C 9.624034 10.480500 10.470947 9.612393 8.708761 30 C 8.290997 9.199426 9.256868 8.418700 7.455168 31 C 11.964993 12.851117 12.890195 12.061322 11.152647 32 H 4.741275 4.863794 5.098194 5.080818 4.918976 33 H 4.142686 5.249069 6.184207 6.094918 5.181088 34 H 1.080753 2.123358 3.395148 3.828331 3.397213 35 H 3.403903 2.150737 1.085914 2.172181 3.397294 36 H 3.983771 4.917459 4.926453 3.949082 2.720800 37 H 7.470559 8.708537 9.387878 8.935222 7.787683 38 H 9.236707 10.403783 10.882776 10.262295 9.127222 39 H 11.293486 12.361454 12.679850 11.974315 10.915977 40 H 10.012520 10.765827 10.620593 9.714635 8.905927 41 H 7.588460 8.418084 8.367182 7.477988 6.565866 42 H 4.052739 5.007209 5.110632 4.183301 2.951654 43 H 4.412147 5.642690 6.136149 5.465908 4.187954 21 22 23 24 25 21 C 0.000000 22 C 1.384778 0.000000 23 C 3.818775 2.448497 0.000000 24 C 3.545617 2.238476 1.397626 0.000000 25 C 4.821438 3.619396 2.551331 1.474696 0.000000 26 C 6.036505 4.745847 3.026710 2.512122 1.402861 27 C 7.237023 6.005060 4.409799 3.784140 2.426319 28 C 7.441325 6.356289 5.223257 4.279856 2.805308 29 C 6.497078 5.568572 4.966380 3.766451 2.424793 30 C 5.130859 4.183344 3.790624 2.487308 1.403267 31 C 8.821252 7.770439 6.627431 5.709799 4.235265 32 H 6.572969 7.789218 9.867525 10.004640 11.344661 33 H 4.680210 5.306757 6.669656 7.265145 8.716757 34 H 3.924401 4.701504 6.419461 6.736126 8.111747 35 H 6.101169 7.229017 9.401208 9.137443 10.194037 36 H 1.082246 2.083716 4.474070 3.875880 4.929243 37 H 4.865162 3.509957 1.079045 2.228469 2.931880 38 H 6.212493 4.856705 2.727330 2.745270 2.164610 39 H 8.167885 6.891765 5.065295 4.658134 3.408152 40 H 6.979978 6.209300 5.908632 4.633352 3.406738 41 H 4.509024 3.796713 4.063415 2.677821 2.148118 42 H 2.712227 3.873627 6.070918 5.882479 7.076387 43 H 2.798443 3.473712 5.181162 5.370588 6.693549 26 27 28 29 30 26 C 0.000000 27 C 1.386841 0.000000 28 C 2.414215 1.402311 0.000000 29 C 2.788081 2.425177 1.402577 0.000000 30 C 2.415656 2.790984 2.415955 1.386678 0.000000 31 C 3.721340 2.453604 1.429959 2.456284 3.724071 32 H 12.470347 13.720711 13.956599 12.964727 11.637113 33 H 9.553736 10.911495 11.494256 10.814052 9.443166 34 H 9.164442 10.443240 10.789745 9.917045 8.563303 35 H 11.495551 12.532426 12.414457 11.223603 10.059500 36 H 6.248687 7.323525 7.326477 6.240121 4.941367 37 H 2.893830 4.221644 5.262997 5.287938 4.299370 38 H 1.083041 2.129262 3.387518 3.870911 3.404491 39 H 2.148008 1.082784 2.155295 3.405525 3.873742 40 H 3.870973 3.405251 2.155072 1.082904 2.147093 41 H 3.393563 3.872910 3.399054 2.145821 1.081967 42 H 8.231393 9.391252 9.554448 8.581210 7.297917 43 H 7.647571 8.913366 9.333503 8.572334 7.249190 31 32 33 34 35 31 C 0.000000 32 H 15.315031 0.000000 33 H 12.914915 4.167836 0.000000 34 H 12.176933 4.973867 3.654183 0.000000 35 H 13.629982 5.693714 7.150608 4.267535 0.000000 36 H 8.644198 6.761472 5.471147 4.540215 5.904790 37 H 6.594247 10.718981 7.289832 7.180946 10.339177 38 H 4.580963 12.457972 9.261578 9.109766 11.799353 39 H 2.672326 14.595144 11.615945 11.279109 13.528332 40 H 2.675705 13.315800 11.454904 10.403343 11.309260 41 H 4.599376 10.906181 9.032616 7.970814 9.145588 42 H 10.879804 4.603608 3.846960 4.505589 6.140003 43 H 10.712176 5.167362 2.787526 4.443044 7.211958 36 37 38 39 40 36 H 0.000000 37 H 5.550935 0.000000 38 H 6.593804 2.246128 0.000000 39 H 8.318016 4.670351 2.452524 0.000000 40 H 6.569917 6.307637 4.953759 4.298294 0.000000 41 H 4.148784 4.779956 4.297726 4.955671 2.477585 42 H 2.733085 7.042572 8.358763 10.294069 8.955929 43 H 3.386079 6.007734 7.551986 9.701258 9.142710 41 42 43 41 H 0.000000 42 H 6.617292 0.000000 43 H 6.795101 1.783293 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): 0.3306578 0.0573530 0.0543062 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 2799.2283296762 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.1801942332 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.31D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.19D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25339.chk" B after Tr= -0.002973 0.001589 -0.000794 Rot= 1.000000 -0.000027 0.000009 0.000110 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. SCF Done: E(RB3LYP) = -1755.14628214 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0033 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 0.000001321 -0.000004175 -0.000018774 2 9 0.000005887 0.000000408 0.000005002 3 9 -0.000007836 0.000013040 -0.000011724 4 8 -0.000022495 0.000041184 0.000003411 5 1 0.000018650 0.000000997 0.000002330 6 7 0.000011439 -0.000047236 0.000015258 7 7 0.000004112 0.000027317 -0.000072560 8 7 0.000011021 -0.000079203 0.000086979 9 7 0.000017934 0.000011191 -0.000048859 10 7 0.000005712 0.000000262 -0.000001446 11 6 -0.000005281 0.000048676 0.000020948 12 6 -0.000006959 0.000035632 -0.000029964 13 6 -0.000052629 0.000027730 -0.000022706 14 6 0.000063919 -0.000097878 -0.000013420 15 6 -0.000034442 0.000015322 -0.000017342 16 6 -0.000001787 -0.000003867 0.000030190 17 6 -0.000007790 0.000014593 -0.000017761 18 6 -0.000003021 -0.000023197 -0.000016747 19 6 -0.000004045 0.000009422 0.000008294 20 6 0.000011143 0.000002385 0.000006645 21 6 -0.000009830 0.000043763 -0.000015677 22 6 -0.000011769 -0.000002388 0.000037453 23 6 -0.000012891 0.000017960 0.000034971 24 6 -0.000004411 -0.000038651 0.000033036 25 6 -0.000000512 0.000003398 -0.000010715 26 6 0.000005550 -0.000011080 -0.000000444 27 6 -0.000001389 -0.000000901 0.000006901 28 6 0.000003407 0.000002368 0.000007227 29 6 -0.000000348 0.000004672 0.000001245 30 6 -0.000004403 0.000000640 -0.000006982 31 6 -0.000010112 -0.000004432 -0.000007634 32 1 -0.000003955 -0.000003826 0.000002945 33 1 -0.000003953 0.000001265 -0.000008676 34 1 0.000012621 0.000005215 -0.000004123 35 1 0.000001266 -0.000000710 0.000010055 36 1 0.000001892 -0.000010014 0.000005015 37 1 0.000002219 0.000000159 -0.000005536 38 1 0.000000608 0.000007752 -0.000001206 39 1 0.000001266 0.000002833 -0.000005778 40 1 0.000000924 -0.000005816 -0.000002524 41 1 -0.000000827 -0.000000734 0.000005506 42 1 0.000020235 -0.000004643 0.000015939 43 1 0.000009557 0.000000566 0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097878 RMS 0.000022712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062770 RMS 0.000010925 Search for a local minimum. Step number 16 out of a maximum of 200 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 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -8.32D-08 DEPred=-9.05D-08 R= 9.20D-01 Trust test= 9.20D-01 RLast= 7.52D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 0 -1 -1 0 Eigenvalues --- 0.00087 0.00207 0.00556 0.00727 0.01035 Eigenvalues --- 0.01113 0.01285 0.01485 0.01504 0.01547 Eigenvalues --- 0.01754 0.01773 0.01932 0.01972 0.02042 Eigenvalues --- 0.02051 0.02111 0.02114 0.02119 0.02154 Eigenvalues --- 0.02158 0.02186 0.02192 0.02193 0.02210 Eigenvalues --- 0.02257 0.02283 0.02294 0.02315 0.02436 Eigenvalues --- 0.02536 0.02590 0.03568 0.04096 0.04712 Eigenvalues --- 0.05442 0.05568 0.06554 0.07006 0.07794 Eigenvalues --- 0.08054 0.08469 0.09726 0.12824 0.15390 Eigenvalues --- 0.15844 0.15912 0.15973 0.16000 0.16002 Eigenvalues --- 0.16002 0.16007 0.16015 0.16040 0.16112 Eigenvalues --- 0.16842 0.21690 0.22046 0.22602 0.22921 Eigenvalues --- 0.22981 0.23387 0.23542 0.23693 0.23824 Eigenvalues --- 0.24207 0.24382 0.24795 0.24877 0.24956 Eigenvalues --- 0.24982 0.25033 0.25176 0.25269 0.25607 Eigenvalues --- 0.25843 0.26424 0.27780 0.31745 0.34251 Eigenvalues --- 0.34585 0.34674 0.35135 0.35206 0.35296 Eigenvalues --- 0.35519 0.35544 0.35622 0.35686 0.35745 Eigenvalues --- 0.35940 0.36029 0.36118 0.36513 0.38324 Eigenvalues --- 0.39912 0.41026 0.41450 0.41847 0.42168 Eigenvalues --- 0.43583 0.44031 0.45152 0.45195 0.45271 Eigenvalues --- 0.45949 0.46415 0.46778 0.47901 0.48474 Eigenvalues --- 0.49541 0.50183 0.51093 0.51668 0.52352 Eigenvalues --- 0.53418 0.53868 0.54055 0.54618 0.56833 Eigenvalues --- 0.60831 0.62512 1.30736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.15235292D-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. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.33329 0.20898 -0.46190 -0.38537 0.30501 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00105384 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39187 0.00000 -0.00003 0.00001 -0.00001 3.39186 R2 3.22417 0.00002 -0.00003 0.00005 0.00002 3.22419 R3 2.56081 -0.00001 -0.00000 -0.00001 -0.00001 2.56080 R4 2.59386 -0.00001 0.00004 -0.00002 0.00001 2.59387 R5 1.82333 -0.00002 0.00001 -0.00002 -0.00001 1.82332 R6 2.69342 -0.00004 -0.00001 -0.00005 -0.00006 2.69336 R7 2.57931 0.00003 -0.00004 0.00005 0.00001 2.57931 R8 2.49092 -0.00002 -0.00001 -0.00002 -0.00003 2.49088 R9 2.57322 0.00006 -0.00004 0.00009 0.00004 2.57327 R10 2.49514 -0.00003 0.00001 -0.00004 -0.00002 2.49512 R11 2.56058 -0.00001 0.00006 -0.00002 0.00004 2.56061 R12 2.73139 -0.00001 -0.00004 -0.00001 -0.00004 2.73135 R13 2.53306 -0.00003 0.00001 -0.00003 -0.00002 2.53304 R14 2.54227 0.00004 -0.00003 0.00005 0.00002 2.54229 R15 2.18354 -0.00000 0.00000 -0.00000 -0.00000 2.18354 R16 2.03910 -0.00001 0.00001 -0.00001 -0.00000 2.03910 R17 2.03716 -0.00000 0.00000 -0.00000 -0.00000 2.03716 R18 2.94266 -0.00002 -0.00001 -0.00004 -0.00005 2.94261 R19 2.05329 0.00000 0.00000 0.00001 0.00002 2.05331 R20 2.06270 0.00001 0.00001 0.00000 0.00001 2.06271 R21 2.97365 0.00004 0.00009 0.00005 0.00014 2.97379 R22 2.79515 0.00001 -0.00005 0.00003 -0.00002 2.79513 R23 2.64365 -0.00002 -0.00001 -0.00002 -0.00003 2.64362 R24 2.63756 0.00002 -0.00002 0.00002 -0.00000 2.63756 R25 2.62051 0.00001 0.00001 0.00001 0.00001 2.62053 R26 2.04233 -0.00001 0.00001 -0.00001 -0.00000 2.04233 R27 2.64041 -0.00002 0.00000 -0.00002 -0.00002 2.64039 R28 2.59361 0.00001 0.00000 0.00001 0.00001 2.59362 R29 2.05208 -0.00001 0.00001 -0.00001 -0.00000 2.05208 R30 2.56914 0.00001 -0.00000 0.00001 0.00000 2.56914 R31 2.61685 0.00002 0.00000 0.00003 0.00003 2.61688 R32 2.04515 -0.00001 0.00002 -0.00002 -0.00000 2.04514 R33 2.64113 -0.00002 0.00001 -0.00003 -0.00002 2.64111 R34 2.03910 -0.00000 0.00001 -0.00001 0.00000 2.03910 R35 2.78677 -0.00001 0.00000 -0.00003 -0.00003 2.78675 R36 2.65102 -0.00000 -0.00002 0.00000 -0.00001 2.65101 R37 2.65179 -0.00000 -0.00001 -0.00000 -0.00001 2.65178 R38 2.62075 -0.00000 0.00001 -0.00000 0.00001 2.62076 R39 2.04665 -0.00001 0.00002 -0.00001 0.00000 2.04665 R40 2.64998 -0.00000 -0.00000 -0.00000 -0.00000 2.64998 R41 2.04617 -0.00001 0.00001 -0.00001 -0.00000 2.04616 R42 2.65049 0.00000 0.00001 -0.00000 0.00001 2.65049 R43 2.70223 -0.00001 0.00000 -0.00001 -0.00001 2.70222 R44 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R45 2.04639 -0.00001 0.00001 -0.00001 -0.00000 2.04639 R46 2.04462 -0.00000 0.00001 -0.00001 0.00000 2.04462 A1 1.54834 0.00000 0.00001 -0.00000 0.00001 1.54835 A2 1.90861 0.00000 0.00000 0.00003 0.00003 1.90864 A3 1.79502 -0.00000 0.00004 -0.00004 0.00000 1.79502 A4 1.78867 0.00000 0.00003 -0.00002 0.00001 1.78868 A5 1.90978 -0.00002 -0.00002 -0.00002 -0.00004 1.90974 A6 2.10839 -0.00001 -0.00003 -0.00003 -0.00006 2.10833 A7 2.25950 0.00003 -0.00000 0.00005 0.00005 2.25954 A8 1.97069 0.00000 -0.00002 0.00000 -0.00002 1.97067 A9 2.00690 0.00000 -0.00003 0.00004 0.00000 2.00691 A10 2.15237 -0.00000 0.00003 -0.00003 0.00000 2.15237 A11 2.12390 0.00000 -0.00000 -0.00001 -0.00001 2.12389 A12 1.92431 0.00002 -0.00003 0.00005 0.00002 1.92434 A13 2.21835 -0.00002 -0.00004 -0.00003 -0.00007 2.21827 A14 2.14050 -0.00000 0.00007 -0.00002 0.00005 2.14055 A15 1.95095 -0.00000 0.00004 0.00000 0.00004 1.95099 A16 1.87972 0.00000 -0.00002 0.00006 0.00005 1.87977 A17 1.91338 -0.00001 0.00006 -0.00010 -0.00004 1.91334 A18 1.92174 0.00001 -0.00007 0.00013 0.00006 1.92179 A19 1.87984 0.00000 0.00001 -0.00003 -0.00002 1.87983 A20 1.91843 -0.00001 -0.00003 -0.00007 -0.00010 1.91833 A21 1.82261 -0.00000 -0.00001 0.00007 0.00006 1.82266 A22 1.94634 -0.00001 -0.00001 -0.00005 -0.00005 1.94628 A23 1.94926 0.00000 0.00003 -0.00004 -0.00001 1.94925 A24 1.91208 0.00002 -0.00000 0.00006 0.00006 1.91213 A25 1.95123 -0.00000 -0.00002 0.00003 0.00001 1.95123 A26 1.88276 -0.00001 0.00001 -0.00006 -0.00005 1.88271 A27 2.09413 -0.00004 0.00003 -0.00011 -0.00008 2.09405 A28 2.11878 0.00005 -0.00006 0.00011 0.00006 2.11884 A29 2.06599 -0.00000 0.00004 -0.00001 0.00003 2.06602 A30 2.08346 0.00001 -0.00003 0.00002 -0.00001 2.08345 A31 2.13385 -0.00001 0.00003 -0.00004 -0.00001 2.13384 A32 2.06344 -0.00000 0.00000 0.00001 0.00001 2.06345 A33 2.06590 -0.00000 0.00001 -0.00001 0.00001 2.06590 A34 2.08685 0.00001 -0.00001 0.00002 0.00001 2.08686 A35 2.12916 -0.00000 -0.00001 -0.00001 -0.00002 2.12914 A36 2.03593 0.00000 0.00003 -0.00001 0.00002 2.03595 A37 2.08562 0.00000 -0.00002 0.00003 0.00000 2.08563 A38 2.15961 -0.00000 -0.00001 -0.00001 -0.00002 2.15959 A39 2.14720 0.00000 -0.00003 0.00002 -0.00001 2.14718 A40 2.06976 0.00003 -0.00003 0.00007 0.00004 2.06980 A41 2.11086 -0.00002 0.00001 -0.00003 -0.00002 2.11084 A42 2.10079 -0.00001 0.00000 -0.00002 -0.00002 2.10077 A43 2.23782 -0.00001 0.00007 -0.00007 -0.00000 2.23781 A44 2.04327 0.00001 0.00000 0.00004 0.00005 2.04332 A45 2.00208 -0.00000 -0.00007 0.00002 -0.00005 2.00204 A46 1.95643 0.00000 0.00001 0.00000 0.00001 1.95644 A47 2.19527 0.00000 -0.00002 0.00000 -0.00001 2.19526 A48 2.13031 -0.00000 0.00000 -0.00000 0.00000 2.13031 A49 1.94970 -0.00001 -0.00002 -0.00001 -0.00003 1.94967 A50 2.10287 -0.00000 0.00005 -0.00002 0.00003 2.10290 A51 2.23041 0.00001 -0.00003 0.00003 -0.00001 2.23041 A52 1.99948 -0.00000 0.00003 0.00000 0.00003 1.99951 A53 2.09689 0.00000 0.00003 -0.00000 0.00003 2.09692 A54 2.18666 -0.00000 -0.00006 -0.00000 -0.00006 2.18660 A55 2.12231 -0.00001 -0.00003 -0.00003 -0.00005 2.12226 A56 2.08700 0.00001 0.00001 0.00002 0.00003 2.08702 A57 2.07388 0.00000 0.00002 0.00001 0.00003 2.07390 A58 2.10934 -0.00000 -0.00001 -0.00000 -0.00001 2.10932 A59 2.10399 -0.00000 -0.00003 -0.00001 -0.00004 2.10396 A60 2.06975 0.00000 0.00004 0.00001 0.00005 2.06980 A61 2.09257 -0.00000 0.00000 -0.00001 -0.00000 2.09257 A62 2.10077 -0.00000 -0.00001 -0.00000 -0.00001 2.10076 A63 2.08984 0.00000 0.00000 0.00001 0.00001 2.08985 A64 2.08881 0.00000 -0.00000 0.00001 0.00000 2.08881 A65 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A68 2.08892 0.00000 0.00000 0.00000 0.00001 2.08893 A69 2.09933 -0.00000 -0.00001 -0.00000 -0.00001 2.09932 A70 2.10681 -0.00000 -0.00001 -0.00001 -0.00002 2.10680 A71 2.07786 0.00000 0.00001 0.00001 0.00002 2.07788 A72 2.09851 -0.00000 -0.00000 -0.00000 -0.00001 2.09850 A73 3.13995 0.00000 -0.00007 0.00006 -0.00000 3.13994 A74 3.14082 0.00001 0.00002 0.00016 0.00017 3.14100 D1 -0.00755 -0.00000 0.00004 -0.00004 -0.00001 -0.00756 D2 3.08263 -0.00000 -0.00005 0.00004 -0.00001 3.08262 D3 -0.00157 0.00000 -0.00003 0.00001 -0.00002 -0.00159 D4 3.12014 0.00000 -0.00019 0.00002 -0.00017 3.11997 D5 -2.87925 -0.00001 0.00040 -0.00019 0.00021 -2.87904 D6 -0.81586 0.00001 0.00038 -0.00010 0.00028 -0.81558 D7 1.29224 -0.00001 0.00042 -0.00024 0.00018 1.29241 D8 0.00345 0.00001 -0.00009 0.00012 0.00003 0.00348 D9 3.13915 0.00000 -0.00000 0.00011 0.00011 3.13926 D10 -0.01043 -0.00001 -0.00002 -0.00011 -0.00013 -0.01056 D11 3.12387 -0.00001 0.00033 -0.00021 0.00012 3.12399 D12 -0.01101 -0.00000 -0.00017 0.00001 -0.00016 -0.01117 D13 -3.05010 -0.00000 0.00030 0.00007 0.00037 -3.04973 D14 0.00471 -0.00000 0.00017 -0.00009 0.00008 0.00479 D15 -3.13109 -0.00000 0.00008 -0.00007 0.00000 -3.13109 D16 0.01416 0.00001 0.00013 0.00006 0.00019 0.01435 D17 -3.12052 0.00001 -0.00021 0.00016 -0.00005 -3.12057 D18 3.04167 0.00000 -0.00040 -0.00001 -0.00040 3.04126 D19 -0.09302 -0.00000 -0.00073 0.00009 -0.00064 -0.09366 D20 1.73777 0.00000 -0.00046 0.00014 -0.00032 1.73745 D21 -0.37536 -0.00001 -0.00039 -0.00006 -0.00045 -0.37580 D22 -2.46224 0.00000 -0.00038 0.00005 -0.00033 -2.46257 D23 -1.27850 0.00001 0.00011 0.00022 0.00033 -1.27817 D24 2.89156 -0.00001 0.00019 0.00001 0.00020 2.89176 D25 0.80468 0.00001 0.00020 0.00012 0.00032 0.80499 D26 0.01502 0.00000 -0.00003 0.00006 0.00003 0.01505 D27 -3.07737 0.00000 0.00006 -0.00002 0.00004 -3.07733 D28 -0.01667 -0.00000 0.00000 -0.00005 -0.00005 -0.01672 D29 -3.14018 0.00000 0.00011 -0.00001 0.00010 -3.14008 D30 1.17474 -0.00001 0.00005 -0.00006 -0.00001 1.17474 D31 -0.91191 -0.00001 0.00006 -0.00006 -0.00000 -0.91191 D32 -2.99805 -0.00000 0.00006 -0.00005 0.00002 -2.99803 D33 -3.01987 0.00001 0.00001 0.00011 0.00012 -3.01975 D34 1.17666 0.00000 0.00002 0.00010 0.00013 1.17679 D35 -0.90948 0.00001 0.00002 0.00012 0.00015 -0.90933 D36 -0.92812 0.00000 -0.00006 0.00008 0.00002 -0.92810 D37 -3.01477 0.00000 -0.00005 0.00007 0.00003 -3.01474 D38 1.18228 0.00000 -0.00005 0.00009 0.00005 1.18232 D39 -0.08875 -0.00001 0.00030 -0.00033 -0.00003 -0.08879 D40 -3.12945 -0.00001 0.00014 -0.00022 -0.00008 -3.12952 D41 1.92017 -0.00000 0.00028 -0.00025 0.00004 1.92021 D42 -1.12052 -0.00000 0.00012 -0.00013 -0.00001 -1.12053 D43 -2.23530 0.00000 0.00026 -0.00021 0.00005 -2.23526 D44 1.00719 -0.00000 0.00010 -0.00010 0.00000 1.00719 D45 0.16723 0.00000 -0.00038 -0.00000 -0.00038 0.16684 D46 -2.98081 0.00000 -0.00027 -0.00006 -0.00033 -2.98113 D47 -1.86787 0.00000 -0.00037 -0.00008 -0.00045 -1.86832 D48 1.26728 0.00000 -0.00026 -0.00013 -0.00039 1.26689 D49 2.31198 -0.00001 -0.00036 -0.00013 -0.00049 2.31149 D50 -0.83605 -0.00002 -0.00025 -0.00018 -0.00043 -0.83648 D51 -3.07038 -0.00000 -0.00012 0.00002 -0.00010 -3.07047 D52 -0.00510 -0.00001 -0.00011 -0.00015 -0.00026 -0.00535 D53 -0.02666 0.00000 0.00003 -0.00008 -0.00005 -0.02671 D54 3.03862 -0.00001 0.00004 -0.00025 -0.00021 3.03841 D55 0.03465 -0.00000 0.00021 -0.00008 0.00013 0.03478 D56 3.11287 0.00000 0.00003 0.00014 0.00017 3.11304 D57 -3.00762 0.00000 0.00006 0.00004 0.00010 -3.00752 D58 0.07060 0.00000 -0.00013 0.00026 0.00014 0.07073 D59 -3.13736 -0.00000 0.00001 -0.00003 -0.00002 -3.13738 D60 -0.05032 -0.00000 0.00006 -0.00013 -0.00007 -0.05040 D61 0.07747 0.00000 0.00000 0.00014 0.00014 0.07761 D62 -3.11868 0.00000 0.00005 0.00003 0.00008 -3.11860 D63 -3.11554 0.00000 -0.00001 0.00006 0.00005 -3.11549 D64 0.09187 0.00000 -0.00001 0.00007 0.00006 0.09193 D65 0.08124 0.00000 -0.00005 0.00016 0.00011 0.08136 D66 -2.99453 0.00001 -0.00006 0.00017 0.00012 -2.99441 D67 -0.03643 0.00000 -0.00004 0.00002 -0.00002 -0.03645 D68 3.03627 -0.00000 -0.00004 0.00001 -0.00003 3.03624 D69 3.03767 -0.00000 -0.00005 -0.00000 -0.00006 3.03762 D70 -0.03903 -0.00001 0.00014 -0.00024 -0.00010 -0.03913 D71 0.05540 -0.00000 0.00022 -0.00018 0.00005 0.05544 D72 3.14078 -0.00000 0.00012 -0.00009 0.00004 3.14082 D73 -3.07988 -0.00000 0.00011 -0.00012 -0.00001 -3.07989 D74 0.00550 -0.00000 0.00001 -0.00003 -0.00002 0.00548 D75 0.01058 -0.00000 0.00003 0.00002 0.00004 0.01063 D76 3.13301 -0.00000 -0.00008 -0.00002 -0.00011 3.13291 D77 -3.10933 0.00000 0.00019 0.00001 0.00021 -3.10912 D78 0.01310 -0.00000 0.00008 -0.00003 0.00006 0.01316 D79 -2.96045 0.00001 0.00192 0.00006 0.00198 -2.95847 D80 0.17975 0.00001 0.00191 0.00007 0.00198 0.18173 D81 0.20129 0.00001 0.00204 0.00010 0.00214 0.20343 D82 -2.94169 0.00001 0.00203 0.00011 0.00214 -2.93955 D83 -3.13618 0.00000 0.00006 0.00001 0.00006 -3.13611 D84 0.02088 0.00000 0.00020 0.00000 0.00021 0.02109 D85 0.00679 0.00000 0.00006 0.00000 0.00006 0.00686 D86 -3.11933 0.00000 0.00021 0.00000 0.00021 -3.11912 D87 3.13523 -0.00000 -0.00007 -0.00000 -0.00007 3.13517 D88 -0.00496 -0.00000 -0.00006 -0.00001 -0.00007 -0.00502 D89 -0.00771 -0.00000 -0.00007 0.00000 -0.00007 -0.00778 D90 3.13529 -0.00000 -0.00007 -0.00000 -0.00007 3.13522 D91 -0.00134 0.00000 -0.00001 -0.00000 -0.00001 -0.00135 D92 -3.13790 0.00000 0.00004 0.00000 0.00004 -3.13786 D93 3.12509 -0.00000 -0.00015 -0.00000 -0.00015 3.12493 D94 -0.01148 -0.00000 -0.00011 0.00000 -0.00011 -0.01158 D95 -0.00332 -0.00000 -0.00004 -0.00000 -0.00004 -0.00336 D96 3.14074 -0.00000 -0.00002 -0.00001 -0.00003 3.14071 D97 3.13327 -0.00000 -0.00008 -0.00001 -0.00009 3.13319 D98 -0.00585 -0.00000 -0.00006 -0.00001 -0.00007 -0.00592 D99 0.00241 0.00000 0.00003 0.00001 0.00004 0.00244 D100 -3.13945 0.00000 0.00002 -0.00000 0.00002 -3.13943 D101 3.14153 0.00000 0.00001 0.00002 0.00002 3.14155 D102 -0.00033 0.00000 -0.00000 0.00001 0.00001 -0.00032 D103 0.00317 -0.00000 0.00003 -0.00001 0.00002 0.00319 D104 -3.13985 -0.00000 0.00002 -0.00000 0.00002 -3.13982 D105 -3.13816 0.00000 0.00004 0.00000 0.00004 -3.13812 D106 0.00201 0.00000 0.00003 0.00001 0.00004 0.00205 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006063 0.001800 NO RMS Displacement 0.001054 0.001200 YES Predicted change in Energy=-5.648885D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.161979 5.317238 7.766801 2 9 0 -0.099889 7.471570 1.213786 3 9 0 2.964929 10.174363 4.841440 4 8 0 2.627989 5.914683 5.046898 5 1 0 1.679822 5.750016 4.977519 6 7 0 4.975957 6.105859 1.592881 7 7 0 4.868491 8.146962 2.568193 8 7 0 4.703212 7.163113 3.495008 9 7 0 1.845465 7.703271 8.784193 10 7 0 -0.069157 9.160097 16.012021 11 6 0 5.030960 7.462263 1.450990 12 6 0 4.761136 5.954772 2.884571 13 6 0 4.378320 7.485024 4.866104 14 6 0 2.857270 7.317286 5.154228 15 6 0 2.027012 8.121169 4.086116 16 6 0 1.280053 7.436550 3.121550 17 6 0 0.621821 8.155009 2.134866 18 6 0 0.631100 9.551902 2.105481 19 6 0 1.406835 10.182322 3.045973 20 6 0 2.107993 9.511791 3.998385 21 6 0 2.492012 7.829916 6.492728 22 6 0 2.157455 7.106532 7.625177 23 6 0 1.747634 5.484935 9.413377 24 6 0 1.627906 6.827691 9.782149 25 6 0 1.271199 7.312771 11.128309 26 6 0 1.249618 6.453857 12.237272 27 6 0 0.905574 6.925160 13.495383 28 6 0 0.575361 8.276913 13.669152 29 6 0 0.599479 9.144875 12.567656 30 6 0 0.945745 8.665146 11.313531 31 6 0 0.219048 8.766415 14.964604 32 1 0 5.199359 7.952938 0.504832 33 1 0 4.636652 5.026786 3.418863 34 1 0 1.251051 6.357259 3.073412 35 1 0 -0.006949 10.076125 1.400292 36 1 0 2.485239 8.904177 6.623764 37 1 0 1.592457 4.613387 10.030361 38 1 0 1.516060 5.409595 12.130000 39 1 0 0.894860 6.255918 14.346511 40 1 0 0.346453 10.189184 12.702102 41 1 0 0.967011 9.332120 10.461858 42 1 0 4.681269 8.513084 5.044819 43 1 0 4.919207 6.815954 5.537849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.259422 0.000000 3 F 5.726616 5.464255 0.000000 4 O 2.823469 4.955599 4.277922 0.000000 5 H 2.863541 4.505198 4.609216 0.964857 0.000000 6 N 6.830643 5.270019 5.581228 4.180877 4.737817 7 N 6.508308 5.193782 3.591874 4.018320 4.660237 8 N 5.302201 5.326247 3.728557 2.876367 3.651790 9 N 2.613124 7.819792 4.785895 4.216487 4.281753 10 N 9.366385 14.894289 11.619651 11.749095 11.681088 11 C 7.260968 5.136337 4.808236 4.593455 5.157356 12 C 5.567607 5.359269 4.986046 3.037694 3.730530 13 C 4.245646 5.778751 3.038228 2.358456 3.210072 14 C 3.362910 4.929064 2.876163 1.425266 1.968234 15 C 4.629005 3.632626 2.380296 2.480495 2.556855 16 C 5.181470 2.354789 3.645881 2.799995 2.539455 17 C 6.491820 1.355118 4.110169 4.186132 3.870921 18 C 7.233707 2.378497 3.649615 5.086144 4.878807 19 C 6.820960 3.602125 2.377272 4.869051 4.842595 20 C 5.638985 4.097711 1.372619 3.782719 3.910625 21 C 2.836500 5.891825 2.906344 2.403546 2.698425 22 C 1.794896 6.806967 4.220520 2.879137 3.013033 23 C 1.706170 8.636745 6.661468 4.475025 4.444289 24 C 2.574554 8.764514 6.115427 4.925074 4.924282 25 C 4.009410 10.010138 7.112113 6.385850 6.359355 26 C 4.702064 11.152316 8.454749 7.341123 7.306468 27 C 6.081169 12.334795 9.470427 8.681283 8.633333 28 C 6.790786 12.499627 9.340173 9.172604 9.118636 29 C 6.335646 11.497801 8.145527 8.432722 8.384652 30 C 5.026629 10.223641 6.945703 7.047388 7.012981 31 C 8.214631 13.815330 10.583035 10.596993 10.534439 32 H 8.301132 5.368087 5.360372 5.603284 6.102863 33 H 5.011281 5.768375 5.596065 2.733786 3.419841 34 H 4.892784 2.554396 4.542420 2.446728 2.044068 35 H 8.239155 2.612878 4.547879 6.128477 5.861481 36 H 3.778513 6.164666 2.240570 3.382891 3.647951 37 H 2.437922 9.421530 7.728714 5.253627 5.179842 38 H 4.411716 11.226164 8.827533 7.187616 7.162450 39 H 6.766039 13.226330 10.487410 9.465885 9.415419 40 H 7.168624 11.813808 8.285326 9.059741 9.008511 41 H 4.981019 9.493512 6.024130 6.615097 6.589199 42 H 4.895860 6.214583 2.397298 3.311744 4.080167 43 H 3.849245 6.657228 3.947544 2.510578 3.455982 6 7 8 9 10 6 N 0.000000 7 N 2.264704 0.000000 8 N 2.193231 1.361714 0.000000 9 N 8.004165 6.926341 6.036055 0.000000 10 N 15.578611 14.357692 13.543967 7.617718 0.000000 11 C 1.364914 1.320361 2.091631 7.998833 15.521516 12 C 1.318119 2.217502 1.355019 6.809106 14.350463 13 C 3.601840 2.441070 1.445366 4.670590 12.116823 14 C 4.317358 3.379489 2.486821 3.788057 11.395245 15 C 4.355912 3.221608 2.903330 4.720119 12.153210 16 C 4.215124 3.699699 3.454310 5.697048 13.074985 17 C 4.842650 4.268728 4.414929 6.776055 13.930653 18 C 5.569180 4.488144 4.921301 7.035433 13.929671 19 C 5.609604 4.044010 4.492589 6.266199 13.089763 20 C 5.060834 3.395373 3.536219 5.122853 12.214382 21 C 5.757678 4.598929 3.784225 2.384297 9.947156 22 C 6.733045 5.831406 4.852049 1.340429 8.917067 23 C 8.483382 7.980143 6.824867 2.307912 7.768503 24 C 8.876632 8.017670 7.007008 1.345321 6.865234 25 C 10.300789 9.322659 8.370686 2.444821 5.390716 26 C 11.283163 10.462023 9.426427 3.720191 4.828212 27 C 12.605904 11.687643 10.699821 4.866638 3.504070 28 C 13.035146 11.902905 11.035982 5.079868 2.585431 29 C 12.199790 10.918313 10.152879 4.236189 3.508697 30 C 10.829755 9.598822 8.803633 2.851710 4.832268 31 C 14.439865 13.254133 12.418934 6.478657 1.155478 32 H 2.155333 2.098709 3.132274 8.936372 16.422162 33 H 2.147961 3.242359 2.138719 6.613702 14.064726 34 H 4.016229 4.067450 3.569952 5.897295 13.304377 35 H 6.374124 5.371738 5.921072 7.973949 14.640546 36 H 6.272483 4.764548 4.211866 2.553221 9.732924 37 H 9.212307 8.882708 7.673899 3.341306 7.695050 38 H 11.112450 10.495719 9.369943 4.069875 5.625768 39 H 13.391525 12.573566 11.536102 5.825621 3.483892 40 H 12.709077 11.283422 10.625866 4.876148 3.491034 41 H 10.253739 8.884599 8.197608 2.497878 5.648676 42 H 4.218702 2.510533 2.055436 4.762405 11.969323 43 H 4.008768 3.254691 2.083355 4.557847 11.835838 11 12 13 14 15 11 C 0.000000 12 C 2.097734 0.000000 13 C 3.476990 2.532724 0.000000 14 C 4.296501 3.260751 1.557160 0.000000 15 C 4.049907 3.689501 2.557677 1.573664 0.000000 16 C 4.106182 3.790747 3.555992 2.575580 1.398942 17 C 4.515317 4.747318 4.692529 3.849098 2.404804 18 C 4.914643 5.532046 5.092611 4.386821 2.813980 19 C 4.803850 5.399033 4.406587 3.841474 2.390579 20 C 4.385604 4.575165 3.164666 2.590992 1.395738 21 C 5.656903 4.656596 2.514561 1.479117 2.468367 22 C 6.819396 5.529834 3.562020 2.576771 3.683946 23 C 8.836836 7.206057 5.621260 4.767511 5.950420 24 C 9.021734 7.625989 5.671364 4.813387 5.854670 25 C 10.383095 9.054449 6.992788 6.181042 7.128621 26 C 11.474289 10.002643 8.073797 7.314340 8.356172 27 C 12.742633 11.331211 9.318684 8.575416 9.551040 28 C 13.030714 11.799163 9.622019 8.867464 9.693612 29 C 12.085093 11.011734 8.737772 7.962200 8.661544 30 C 10.742701 9.641095 7.398958 6.588450 7.328067 31 C 14.403926 13.208448 10.996419 10.261758 11.046564 32 H 1.079044 3.138131 4.462481 5.244646 4.787242 33 H 3.155876 1.078018 2.864293 3.379953 4.102518 34 H 4.259224 3.538129 3.776958 2.798461 2.176938 35 H 5.675858 6.474818 6.160863 5.468726 3.895189 36 H 5.942845 5.278282 2.947392 2.194576 2.694945 37 H 9.671866 7.931088 6.532755 5.717298 6.915737 38 H 11.428439 9.813547 8.078622 7.355238 8.503985 39 H 13.596215 12.100201 10.174641 9.459156 10.489835 40 H 12.488724 11.567350 9.217988 8.457092 9.018657 41 H 10.060208 9.122343 6.808910 5.983609 6.575720 42 H 3.760601 3.349330 1.086566 2.183776 2.849174 43 H 4.139157 2.794012 1.091538 2.156406 3.489399 16 17 18 19 20 16 C 0.000000 17 C 1.386722 0.000000 18 C 2.434800 1.397233 0.000000 19 C 2.749736 2.357194 1.372487 0.000000 20 C 2.400198 2.742675 2.401230 1.359530 0.000000 21 C 3.603946 4.753342 5.067166 4.311791 3.032808 22 C 4.600153 5.796636 6.227089 5.567138 4.352165 23 C 6.604129 7.834123 8.437548 7.919938 6.757779 24 C 6.697409 7.826552 8.206472 7.528511 6.394279 25 C 8.007720 9.056107 9.318522 8.577696 7.508111 26 C 9.168587 10.263852 10.612899 9.919987 8.829894 27 C 10.393179 11.430415 11.692090 10.956757 9.916120 28 C 10.604466 11.535024 11.633881 10.824687 9.869023 29 C 9.623434 10.479668 10.470137 9.612001 8.708769 30 C 8.290341 9.198536 9.255999 8.418250 7.455132 31 C 11.964623 12.850612 12.889679 12.061069 11.152653 32 H 4.740762 4.863300 5.097818 5.080432 4.918483 33 H 4.142718 5.249123 6.184343 6.095106 5.181239 34 H 1.080753 2.123370 3.395140 3.828332 3.397204 35 H 3.403889 2.150729 1.085913 2.172171 3.397283 36 H 3.983955 4.917701 4.926688 3.949328 2.721052 37 H 7.469907 8.707701 9.387058 8.934716 7.787482 38 H 9.236688 10.403829 10.882685 10.262085 9.126969 39 H 11.293450 12.361447 12.679743 11.974177 10.915865 40 H 10.011772 10.764765 10.619582 9.714179 8.905985 41 H 7.587576 8.416861 8.366013 7.477408 6.565867 42 H 4.052920 5.007511 5.111039 4.183737 2.951981 43 H 4.412152 5.642773 6.136320 5.466135 4.188128 21 22 23 24 25 21 C 0.000000 22 C 1.384794 0.000000 23 C 3.818799 2.448508 0.000000 24 C 3.545621 2.238460 1.397613 0.000000 25 C 4.821455 3.619380 2.551267 1.474682 0.000000 26 C 6.036295 4.745689 3.026749 2.512067 1.402853 27 C 7.236888 6.004949 4.409772 3.784094 2.426307 28 C 7.441398 6.356291 5.223120 4.279823 2.805289 29 C 6.497349 5.568683 4.966175 3.766438 2.424775 30 C 5.131149 4.183476 3.790429 2.487310 1.403263 31 C 8.821342 7.770445 6.627277 5.709761 4.235241 32 H 6.572653 7.789025 9.867504 10.004503 11.344537 33 H 4.680349 5.307056 6.670122 7.265482 8.717084 34 H 3.924338 4.701228 6.418934 6.735762 8.111398 35 H 6.101079 7.228576 9.400379 9.136772 10.193335 36 H 1.082244 2.083698 4.474061 3.875850 4.929239 37 H 4.865193 3.509972 1.079047 2.228454 2.931786 38 H 6.212026 4.856378 2.727515 2.745161 2.164583 39 H 8.167635 6.891590 5.065318 4.658077 3.408137 40 H 6.980393 6.209479 5.908382 4.633344 3.406719 41 H 4.509572 3.796993 4.063191 2.677863 2.148129 42 H 2.712196 3.873794 6.071261 5.882676 7.076594 43 H 2.798426 3.473997 5.181719 5.370930 6.693880 26 27 28 29 30 26 C 0.000000 27 C 1.386844 0.000000 28 C 2.414215 1.402309 0.000000 29 C 2.788084 2.425182 1.402581 0.000000 30 C 2.415664 2.790993 2.415959 1.386676 0.000000 31 C 3.721336 2.453599 1.429954 2.456282 3.724068 32 H 12.469878 13.720326 13.956562 12.965004 11.637373 33 H 9.553683 10.911509 11.494600 10.814705 9.443846 34 H 9.164369 10.443149 10.789408 9.916452 8.562658 35 H 11.495212 12.532059 12.413748 11.222521 10.058369 36 H 6.248384 7.323319 7.326567 6.240504 4.941770 37 H 2.894015 4.221668 5.262766 5.287557 4.299013 38 H 1.083043 2.129296 3.387538 3.870915 3.404481 39 H 2.148005 1.082783 2.155299 3.405532 3.873750 40 H 3.870974 3.405255 2.155078 1.082903 2.147085 41 H 3.393576 3.872919 3.399056 2.145816 1.081967 42 H 8.230919 9.390922 9.554757 8.582147 7.298905 43 H 7.647174 8.913110 9.333889 8.573338 7.250270 31 32 33 34 35 31 C 0.000000 32 H 15.315034 0.000000 33 H 12.915269 4.167804 0.000000 34 H 12.176597 4.973221 3.654010 0.000000 35 H 13.629269 5.693453 7.150768 4.267535 0.000000 36 H 8.644317 6.761111 5.471209 4.540375 5.905007 37 H 6.593986 10.719050 7.290399 7.180305 10.338166 38 H 4.580989 12.457119 9.261130 9.109889 11.799266 39 H 2.672331 14.594543 11.615733 11.279180 13.528186 40 H 2.675709 13.316339 11.455771 10.402577 11.307899 41 H 4.599369 10.906754 9.033601 7.969919 9.144075 42 H 10.880153 4.603658 3.847076 4.505599 6.140445 43 H 10.712587 5.167444 2.787662 4.442884 7.212150 36 37 38 39 40 36 H 0.000000 37 H 5.550931 0.000000 38 H 6.593182 2.246835 0.000000 39 H 8.317656 4.670514 2.452565 0.000000 40 H 6.570529 6.307157 4.953761 4.298303 0.000000 41 H 4.149593 4.779520 4.297715 4.955679 2.477568 42 H 2.732868 7.043012 8.357630 10.293356 8.957339 43 H 3.385866 6.008430 7.550875 9.700595 9.144139 41 42 43 41 H 0.000000 42 H 6.618976 0.000000 43 H 6.796824 1.783240 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): 0.3306641 0.0573546 0.0543072 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 2799.2416609764 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.1935249972 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.31D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.19D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25339.chk" B after Tr= -0.001573 0.000833 -0.000421 Rot= 1.000000 -0.000013 0.000005 0.000058 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. SCF Done: E(RB3LYP) = -1755.14628224 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0033 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 0.000003056 -0.000007928 -0.000014444 2 9 0.000005230 -0.000001441 0.000002474 3 9 -0.000012965 -0.000001611 -0.000011856 4 8 -0.000012867 0.000027746 0.000000899 5 1 0.000015203 0.000001895 0.000001726 6 7 0.000005632 -0.000041349 0.000003988 7 7 0.000012798 0.000023858 -0.000061041 8 7 -0.000012954 -0.000072603 0.000049058 9 7 0.000014201 0.000011689 -0.000037008 10 7 -0.000000582 -0.000000772 -0.000002070 11 6 -0.000009130 0.000049006 0.000016038 12 6 0.000014806 0.000033346 -0.000008938 13 6 -0.000032663 0.000020765 -0.000001292 14 6 0.000045496 -0.000075888 -0.000018996 15 6 -0.000012807 0.000011357 0.000002568 16 6 -0.000005201 -0.000002866 0.000014285 17 6 -0.000007992 0.000007489 -0.000009676 18 6 -0.000000189 -0.000011851 -0.000017475 19 6 -0.000004829 0.000002463 0.000005558 20 6 0.000013541 0.000010751 0.000015290 21 6 -0.000013726 0.000040778 -0.000004147 22 6 -0.000007581 -0.000003148 0.000023378 23 6 -0.000010454 0.000016033 0.000027458 24 6 -0.000004991 -0.000032942 0.000027256 25 6 -0.000000123 0.000004869 -0.000010125 26 6 0.000004669 -0.000010211 0.000002121 27 6 -0.000001362 -0.000002749 0.000006237 28 6 -0.000000882 0.000000440 0.000001017 29 6 -0.000001830 0.000005010 0.000002303 30 6 -0.000002024 0.000000297 -0.000005751 31 6 0.000001266 -0.000000725 -0.000002421 32 1 -0.000001058 -0.000003947 0.000001631 33 1 -0.000009133 0.000003350 -0.000002410 34 1 0.000006720 0.000005562 -0.000004019 35 1 0.000000493 -0.000001039 0.000008660 36 1 0.000002454 -0.000004251 -0.000002327 37 1 0.000001459 0.000001320 -0.000004042 38 1 0.000000328 0.000007000 -0.000001285 39 1 0.000000592 0.000003200 -0.000004085 40 1 0.000000426 -0.000004926 -0.000001010 41 1 -0.000000539 -0.000001401 0.000003757 42 1 0.000011484 -0.000005245 0.000007686 43 1 0.000006031 -0.000001331 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075888 RMS 0.000017558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056404 RMS 0.000008044 Search for a local minimum. Step number 17 out of a maximum of 200 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 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -9.34D-08 DEPred=-5.65D-08 R= 1.65D+00 Trust test= 1.65D+00 RLast= 4.52D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 0 -1 -1 0 Eigenvalues --- 0.00081 0.00178 0.00543 0.00802 0.01028 Eigenvalues --- 0.01113 0.01297 0.01484 0.01487 0.01522 Eigenvalues --- 0.01754 0.01776 0.01931 0.01972 0.02041 Eigenvalues --- 0.02051 0.02075 0.02113 0.02118 0.02154 Eigenvalues --- 0.02158 0.02187 0.02192 0.02192 0.02214 Eigenvalues --- 0.02255 0.02282 0.02288 0.02341 0.02456 Eigenvalues --- 0.02525 0.02610 0.03695 0.04073 0.04995 Eigenvalues --- 0.05340 0.05497 0.06593 0.07055 0.07957 Eigenvalues --- 0.08067 0.08293 0.09482 0.12826 0.15218 Eigenvalues --- 0.15858 0.15918 0.15983 0.16000 0.16002 Eigenvalues --- 0.16007 0.16008 0.16032 0.16050 0.16175 Eigenvalues --- 0.16878 0.21329 0.22040 0.22424 0.22875 Eigenvalues --- 0.22966 0.23386 0.23582 0.23706 0.23816 Eigenvalues --- 0.24081 0.24204 0.24808 0.24853 0.24951 Eigenvalues --- 0.24964 0.24988 0.25091 0.25479 0.25626 Eigenvalues --- 0.25847 0.26384 0.27380 0.31756 0.34263 Eigenvalues --- 0.34620 0.34784 0.35090 0.35173 0.35296 Eigenvalues --- 0.35521 0.35543 0.35624 0.35687 0.35729 Eigenvalues --- 0.35917 0.36029 0.36106 0.36296 0.38432 Eigenvalues --- 0.39947 0.40995 0.41173 0.41481 0.42173 Eigenvalues --- 0.43622 0.43987 0.44754 0.45160 0.45200 Eigenvalues --- 0.45856 0.46424 0.46743 0.47833 0.47974 Eigenvalues --- 0.49370 0.49882 0.50401 0.51870 0.52174 Eigenvalues --- 0.53700 0.53851 0.54119 0.54662 0.56035 Eigenvalues --- 0.61537 0.61908 1.30731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.23970675D-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. 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: 2.16928 -0.66980 -0.66113 0.16164 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00206609 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000282 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 3.39186 0.00001 -0.00003 0.00003 0.00000 3.39186 R2 3.22419 0.00002 0.00000 0.00004 0.00004 3.22423 R3 2.56080 -0.00000 -0.00001 0.00000 -0.00001 2.56079 R4 2.59387 -0.00002 0.00004 -0.00003 0.00000 2.59388 R5 1.82332 -0.00001 -0.00001 -0.00001 -0.00002 1.82330 R6 2.69336 -0.00003 -0.00005 -0.00003 -0.00008 2.69328 R7 2.57931 0.00003 -0.00002 0.00005 0.00003 2.57934 R8 2.49088 -0.00000 -0.00004 0.00001 -0.00003 2.49086 R9 2.57327 0.00006 0.00000 0.00008 0.00008 2.57335 R10 2.49512 -0.00002 -0.00001 -0.00003 -0.00003 2.49509 R11 2.56061 -0.00002 0.00006 -0.00005 0.00001 2.56062 R12 2.73135 0.00000 -0.00006 0.00003 -0.00003 2.73132 R13 2.53304 -0.00002 0.00000 -0.00001 -0.00001 2.53304 R14 2.54229 0.00003 -0.00001 0.00003 0.00002 2.54230 R15 2.18354 -0.00000 -0.00000 -0.00000 -0.00000 2.18354 R16 2.03910 -0.00000 -0.00000 -0.00000 -0.00000 2.03909 R17 2.03716 -0.00000 -0.00000 0.00000 -0.00000 2.03716 R18 2.94261 -0.00002 -0.00005 -0.00004 -0.00008 2.94252 R19 2.05331 -0.00000 0.00002 -0.00001 0.00001 2.05332 R20 2.06271 0.00000 0.00001 0.00001 0.00001 2.06272 R21 2.97379 0.00002 0.00017 -0.00004 0.00013 2.97393 R22 2.79513 0.00002 -0.00006 0.00007 0.00001 2.79513 R23 2.64362 -0.00000 -0.00003 0.00001 -0.00002 2.64360 R24 2.63756 0.00001 -0.00001 0.00002 0.00000 2.63757 R25 2.62053 0.00000 0.00002 0.00000 0.00002 2.62054 R26 2.04233 -0.00001 0.00001 -0.00001 -0.00000 2.04232 R27 2.64039 -0.00001 -0.00002 -0.00000 -0.00002 2.64037 R28 2.59362 0.00001 0.00001 0.00001 0.00002 2.59364 R29 2.05208 -0.00001 0.00000 -0.00001 -0.00001 2.05207 R30 2.56914 0.00000 0.00001 0.00001 0.00001 2.56915 R31 2.61688 0.00002 0.00002 0.00002 0.00003 2.61692 R32 2.04514 -0.00000 0.00001 -0.00001 -0.00001 2.04514 R33 2.64111 -0.00002 -0.00002 -0.00002 -0.00004 2.64107 R34 2.03910 -0.00000 0.00001 -0.00001 0.00001 2.03911 R35 2.78675 -0.00001 -0.00003 -0.00001 -0.00004 2.78670 R36 2.65101 0.00000 -0.00003 0.00001 -0.00002 2.65099 R37 2.65178 -0.00000 -0.00001 -0.00000 -0.00002 2.65177 R38 2.62076 0.00000 0.00001 0.00000 0.00001 2.62077 R39 2.04665 -0.00001 0.00002 -0.00001 0.00001 2.04666 R40 2.64998 -0.00000 -0.00000 0.00000 -0.00000 2.64998 R41 2.04616 -0.00001 0.00000 -0.00001 -0.00001 2.04616 R42 2.65049 -0.00000 0.00001 -0.00000 0.00001 2.65050 R43 2.70222 -0.00000 -0.00001 -0.00000 -0.00001 2.70221 R44 2.62044 0.00000 -0.00000 0.00000 -0.00000 2.62044 R45 2.04639 -0.00000 0.00000 -0.00001 -0.00001 2.04638 R46 2.04462 -0.00000 0.00001 -0.00000 0.00000 2.04463 A1 1.54835 0.00000 0.00001 -0.00001 0.00001 1.54836 A2 1.90864 0.00000 0.00005 -0.00002 0.00003 1.90866 A3 1.79502 -0.00000 0.00001 -0.00001 0.00000 1.79502 A4 1.78868 0.00000 0.00002 0.00000 0.00002 1.78870 A5 1.90974 -0.00001 -0.00004 -0.00001 -0.00005 1.90969 A6 2.10833 -0.00000 -0.00006 0.00002 -0.00004 2.10829 A7 2.25954 0.00001 0.00003 0.00002 0.00005 2.25959 A8 1.97067 0.00000 -0.00005 0.00001 -0.00003 1.97064 A9 2.00691 0.00000 -0.00000 -0.00001 -0.00001 2.00690 A10 2.15237 -0.00000 0.00002 -0.00002 0.00000 2.15237 A11 2.12389 0.00000 -0.00002 0.00002 0.00001 2.12390 A12 1.92434 0.00002 0.00000 0.00003 0.00003 1.92437 A13 2.21827 -0.00001 -0.00008 0.00002 -0.00006 2.21822 A14 2.14055 -0.00001 0.00008 -0.00005 0.00003 2.14058 A15 1.95099 -0.00000 0.00005 -0.00002 0.00003 1.95102 A16 1.87977 0.00000 0.00006 -0.00001 0.00005 1.87982 A17 1.91334 -0.00000 -0.00004 -0.00001 -0.00004 1.91330 A18 1.92179 0.00001 0.00005 0.00003 0.00008 1.92187 A19 1.87983 0.00000 -0.00002 0.00001 -0.00001 1.87982 A20 1.91833 -0.00001 -0.00010 -0.00001 -0.00011 1.91822 A21 1.82266 -0.00001 0.00006 0.00000 0.00006 1.82272 A22 1.94628 0.00000 -0.00004 -0.00001 -0.00006 1.94623 A23 1.94925 0.00001 -0.00002 0.00007 0.00005 1.94930 A24 1.91213 0.00002 0.00006 0.00001 0.00007 1.91220 A25 1.95123 0.00000 0.00001 0.00001 0.00002 1.95125 A26 1.88271 -0.00002 -0.00005 -0.00008 -0.00013 1.88258 A27 2.09405 -0.00002 -0.00006 -0.00003 -0.00009 2.09397 A28 2.11884 0.00002 0.00003 0.00006 0.00008 2.11892 A29 2.06602 -0.00000 0.00004 -0.00002 0.00001 2.06603 A30 2.08345 0.00001 -0.00002 0.00003 0.00000 2.08345 A31 2.13384 -0.00000 0.00002 -0.00002 -0.00000 2.13384 A32 2.06345 -0.00000 -0.00001 -0.00001 -0.00002 2.06343 A33 2.06590 -0.00000 0.00001 -0.00001 -0.00000 2.06590 A34 2.08686 0.00001 0.00001 0.00002 0.00002 2.08688 A35 2.12914 -0.00000 -0.00002 -0.00000 -0.00002 2.12912 A36 2.03595 -0.00000 0.00004 -0.00002 0.00002 2.03597 A37 2.08563 0.00000 -0.00001 0.00002 0.00001 2.08563 A38 2.15959 -0.00000 -0.00003 -0.00001 -0.00004 2.15955 A39 2.14718 0.00001 -0.00005 0.00003 -0.00002 2.14717 A40 2.06980 0.00001 0.00002 0.00002 0.00004 2.06984 A41 2.11084 -0.00001 -0.00001 -0.00001 -0.00003 2.11081 A42 2.10077 -0.00001 -0.00000 -0.00001 -0.00001 2.10076 A43 2.23781 0.00000 0.00002 0.00004 0.00005 2.23787 A44 2.04332 -0.00000 0.00004 -0.00005 -0.00000 2.04332 A45 2.00204 0.00000 -0.00006 0.00001 -0.00005 2.00199 A46 1.95644 -0.00000 0.00002 -0.00001 0.00001 1.95645 A47 2.19526 0.00001 -0.00003 0.00006 0.00003 2.19529 A48 2.13031 -0.00001 0.00001 -0.00005 -0.00004 2.13027 A49 1.94967 -0.00000 -0.00004 0.00000 -0.00004 1.94963 A50 2.10290 -0.00000 0.00009 -0.00001 0.00008 2.10298 A51 2.23041 0.00000 -0.00005 0.00000 -0.00005 2.23036 A52 1.99951 -0.00000 0.00006 -0.00000 0.00005 1.99957 A53 2.09692 0.00000 0.00006 -0.00001 0.00005 2.09697 A54 2.18660 0.00000 -0.00012 0.00001 -0.00011 2.18649 A55 2.12226 -0.00001 -0.00008 -0.00001 -0.00009 2.12217 A56 2.08702 0.00000 0.00003 0.00001 0.00004 2.08706 A57 2.07390 0.00000 0.00005 0.00001 0.00005 2.07396 A58 2.10932 -0.00000 -0.00002 -0.00000 -0.00003 2.10930 A59 2.10396 -0.00000 -0.00007 -0.00001 -0.00008 2.10388 A60 2.06980 0.00000 0.00009 0.00001 0.00010 2.06990 A61 2.09257 -0.00000 -0.00000 -0.00001 -0.00001 2.09256 A62 2.10076 0.00000 -0.00001 0.00001 0.00000 2.10076 A63 2.08985 0.00000 0.00001 -0.00000 0.00001 2.08986 A64 2.08881 0.00000 0.00001 0.00001 0.00002 2.08883 A65 2.09545 -0.00000 -0.00000 -0.00000 -0.00001 2.09545 A66 2.09892 -0.00000 -0.00001 -0.00001 -0.00001 2.09891 A67 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A68 2.08893 0.00000 0.00001 -0.00000 0.00000 2.08893 A69 2.09932 -0.00000 -0.00001 0.00001 -0.00000 2.09932 A70 2.10680 -0.00000 -0.00003 -0.00000 -0.00003 2.10676 A71 2.07788 0.00000 0.00003 0.00000 0.00003 2.07792 A72 2.09850 -0.00000 -0.00000 0.00000 -0.00000 2.09850 A73 3.13994 0.00000 0.00001 -0.00000 0.00001 3.13995 A74 3.14100 -0.00000 0.00026 -0.00032 -0.00006 3.14093 D1 -0.00756 0.00000 0.00002 0.00004 0.00006 -0.00750 D2 3.08262 0.00000 0.00000 0.00003 0.00003 3.08265 D3 -0.00159 -0.00000 -0.00006 -0.00004 -0.00010 -0.00169 D4 3.11997 -0.00000 -0.00034 -0.00002 -0.00037 3.11960 D5 -2.87904 -0.00000 0.00059 -0.00003 0.00056 -2.87847 D6 -0.81558 0.00001 0.00067 -0.00002 0.00065 -0.81493 D7 1.29241 -0.00001 0.00055 -0.00007 0.00048 1.29289 D8 0.00348 0.00000 0.00007 -0.00004 0.00003 0.00351 D9 3.13926 0.00000 0.00009 -0.00007 0.00002 3.13928 D10 -0.01056 -0.00000 -0.00009 0.00003 -0.00007 -0.01062 D11 3.12399 -0.00001 0.00021 -0.00020 0.00001 3.12400 D12 -0.01117 0.00000 -0.00004 -0.00001 -0.00005 -0.01123 D13 -3.04973 -0.00000 0.00063 -0.00033 0.00029 -3.04944 D14 0.00479 -0.00000 -0.00002 0.00003 0.00001 0.00481 D15 -3.13109 -0.00000 -0.00004 0.00006 0.00003 -3.13106 D16 0.01435 0.00000 0.00009 -0.00001 0.00008 0.01443 D17 -3.12057 0.00000 -0.00020 0.00021 0.00001 -3.12056 D18 3.04126 0.00000 -0.00066 0.00035 -0.00031 3.04095 D19 -0.09366 0.00001 -0.00095 0.00056 -0.00038 -0.09404 D20 1.73745 0.00000 -0.00050 0.00024 -0.00026 1.73719 D21 -0.37580 -0.00001 -0.00062 0.00022 -0.00041 -0.37621 D22 -2.46257 0.00000 -0.00052 0.00023 -0.00028 -2.46286 D23 -1.27817 0.00000 0.00032 -0.00015 0.00017 -1.27800 D24 2.89176 -0.00001 0.00020 -0.00017 0.00002 2.89179 D25 0.80499 0.00000 0.00030 -0.00015 0.00015 0.80514 D26 0.01505 -0.00000 0.00003 -0.00003 0.00000 0.01505 D27 -3.07733 -0.00000 0.00005 -0.00003 0.00002 -3.07730 D28 -0.01672 -0.00000 -0.00008 -0.00000 -0.00008 -0.01680 D29 -3.14008 -0.00000 0.00018 -0.00001 0.00017 -3.13991 D30 1.17474 -0.00000 -0.00016 0.00020 0.00004 1.17478 D31 -0.91191 -0.00001 -0.00017 0.00021 0.00004 -0.91187 D32 -2.99803 0.00001 -0.00014 0.00029 0.00015 -2.99788 D33 -3.01975 0.00000 -0.00002 0.00020 0.00018 -3.01957 D34 1.17679 -0.00000 -0.00003 0.00021 0.00018 1.17697 D35 -0.90933 0.00001 -0.00001 0.00029 0.00028 -0.90905 D36 -0.92810 0.00000 -0.00013 0.00021 0.00008 -0.92801 D37 -3.01474 -0.00000 -0.00014 0.00022 0.00008 -3.01466 D38 1.18232 0.00001 -0.00011 0.00030 0.00019 1.18251 D39 -0.08879 -0.00001 0.00009 -0.00017 -0.00009 -0.08887 D40 -3.12952 -0.00001 0.00003 -0.00023 -0.00020 -3.12972 D41 1.92021 -0.00000 0.00017 -0.00017 -0.00000 1.92020 D42 -1.12053 -0.00001 0.00011 -0.00022 -0.00011 -1.12064 D43 -2.23526 -0.00000 0.00018 -0.00020 -0.00002 -2.23528 D44 1.00719 -0.00001 0.00012 -0.00025 -0.00013 1.00706 D45 0.16684 0.00000 -0.00081 0.00027 -0.00054 0.16630 D46 -2.98113 0.00000 -0.00064 0.00016 -0.00047 -2.98161 D47 -1.86832 0.00000 -0.00088 0.00021 -0.00066 -1.86899 D48 1.26689 0.00000 -0.00070 0.00011 -0.00059 1.26630 D49 2.31149 -0.00001 -0.00091 0.00024 -0.00067 2.31082 D50 -0.83648 -0.00001 -0.00074 0.00014 -0.00060 -0.83708 D51 -3.07047 -0.00000 -0.00014 0.00003 -0.00010 -3.07058 D52 -0.00535 -0.00001 -0.00029 -0.00004 -0.00033 -0.00569 D53 -0.02671 0.00000 -0.00008 0.00009 0.00001 -0.02670 D54 3.03841 -0.00000 -0.00023 0.00001 -0.00022 3.03819 D55 0.03478 -0.00000 0.00017 0.00005 0.00023 0.03501 D56 3.11304 0.00000 0.00020 -0.00000 0.00020 3.11324 D57 -3.00752 -0.00000 0.00012 0.00000 0.00012 -3.00740 D58 0.07073 0.00000 0.00015 -0.00005 0.00010 0.07083 D59 -3.13738 -0.00000 0.00002 -0.00011 -0.00009 -3.13746 D60 -0.05040 -0.00000 -0.00007 -0.00002 -0.00009 -0.05048 D61 0.07761 0.00000 0.00016 -0.00003 0.00013 0.07774 D62 -3.11860 0.00000 0.00008 0.00005 0.00013 -3.11847 D63 -3.11549 0.00000 0.00006 0.00000 0.00006 -3.11543 D64 0.09193 0.00000 0.00002 0.00015 0.00018 0.09211 D65 0.08136 -0.00000 0.00014 -0.00008 0.00006 0.08141 D66 -2.99441 0.00000 0.00011 0.00007 0.00018 -2.99423 D67 -0.03645 0.00000 -0.00007 0.00013 0.00005 -0.03640 D68 3.03624 -0.00000 -0.00004 -0.00003 -0.00007 3.03617 D69 3.03762 -0.00000 -0.00004 -0.00011 -0.00015 3.03746 D70 -0.03913 -0.00000 -0.00007 -0.00006 -0.00013 -0.03926 D71 0.05544 -0.00000 0.00016 -0.00011 0.00005 0.05549 D72 3.14082 -0.00000 0.00014 -0.00011 0.00003 3.14084 D73 -3.07989 -0.00000 -0.00001 -0.00001 -0.00002 -3.07992 D74 0.00548 -0.00000 -0.00003 -0.00001 -0.00004 0.00544 D75 0.01063 0.00000 0.00009 0.00003 0.00013 0.01075 D76 3.13291 0.00000 -0.00018 0.00004 -0.00014 3.13277 D77 -3.10912 0.00000 0.00040 0.00002 0.00042 -3.10871 D78 0.01316 0.00000 0.00013 0.00003 0.00015 0.01331 D79 -2.95847 0.00000 0.00367 0.00018 0.00385 -2.95462 D80 0.18173 0.00000 0.00366 0.00017 0.00383 0.18557 D81 0.20343 0.00000 0.00396 0.00018 0.00413 0.20757 D82 -2.93955 0.00000 0.00395 0.00016 0.00411 -2.93544 D83 -3.13611 0.00000 0.00011 0.00000 0.00011 -3.13600 D84 0.02109 0.00000 0.00038 0.00001 0.00039 0.02148 D85 0.00686 0.00000 0.00012 0.00001 0.00013 0.00699 D86 -3.11912 0.00000 0.00039 0.00002 0.00041 -3.11871 D87 3.13517 -0.00000 -0.00012 -0.00000 -0.00012 3.13504 D88 -0.00502 -0.00000 -0.00012 0.00000 -0.00012 -0.00515 D89 -0.00778 -0.00000 -0.00013 -0.00001 -0.00014 -0.00792 D90 3.13522 -0.00000 -0.00013 -0.00001 -0.00014 3.13508 D91 -0.00135 -0.00000 -0.00002 -0.00001 -0.00002 -0.00137 D92 -3.13786 0.00000 0.00007 0.00001 0.00007 -3.13779 D93 3.12493 -0.00000 -0.00028 -0.00002 -0.00030 3.12463 D94 -0.01158 -0.00000 -0.00020 -0.00000 -0.00020 -0.01178 D95 -0.00336 -0.00000 -0.00007 0.00000 -0.00007 -0.00343 D96 3.14071 -0.00000 -0.00005 0.00002 -0.00003 3.14068 D97 3.13319 -0.00000 -0.00016 -0.00001 -0.00017 3.13302 D98 -0.00592 -0.00000 -0.00013 0.00000 -0.00013 -0.00605 D99 0.00244 0.00000 0.00006 -0.00000 0.00006 0.00250 D100 -3.13943 0.00000 0.00004 0.00000 0.00004 -3.13939 D101 3.14155 0.00000 0.00003 -0.00002 0.00002 3.14157 D102 -0.00032 -0.00000 0.00001 -0.00001 -0.00000 -0.00032 D103 0.00319 0.00000 0.00004 0.00001 0.00005 0.00324 D104 -3.13982 0.00000 0.00004 0.00001 0.00005 -3.13978 D105 -3.13812 0.00000 0.00007 0.00000 0.00007 -3.13806 D106 0.00205 0.00000 0.00007 -0.00000 0.00006 0.00211 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011984 0.001800 NO RMS Displacement 0.002066 0.001200 NO Predicted change in Energy=-6.028577D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.160293 5.317126 7.766558 2 9 0 -0.100060 7.472836 1.214500 3 9 0 2.966488 10.174243 4.841721 4 8 0 2.627872 5.914548 5.046786 5 1 0 1.679654 5.750387 4.977027 6 7 0 4.975039 6.105394 1.592250 7 7 0 4.868782 8.146311 2.568070 8 7 0 4.703483 7.162293 3.494765 9 7 0 1.846087 7.703355 8.784222 10 7 0 -0.069618 9.159975 16.011891 11 6 0 5.030533 7.461824 1.450653 12 6 0 4.760626 5.954091 2.883967 13 6 0 4.378918 7.484067 4.865953 14 6 0 2.857881 7.316974 5.154279 15 6 0 2.027691 8.121408 4.086426 16 6 0 1.280289 7.437151 3.121959 17 6 0 0.621997 8.155945 2.135547 18 6 0 0.631592 9.552831 2.106446 19 6 0 1.407730 10.182910 3.046850 20 6 0 2.109046 9.512023 3.998902 21 6 0 2.493015 7.829683 6.492862 22 6 0 2.157591 7.106443 7.625169 23 6 0 1.745851 5.485012 9.413112 24 6 0 1.627551 6.827834 9.782028 25 6 0 1.270989 7.312976 11.128179 26 6 0 1.252900 6.454754 12.237728 27 6 0 0.908823 6.925984 13.495865 28 6 0 0.575093 8.276949 13.669020 29 6 0 0.595820 9.144245 12.566923 30 6 0 0.942159 8.664609 11.312783 31 6 0 0.218702 8.766366 14.964479 32 1 0 5.198768 7.952653 0.504548 33 1 0 4.635979 5.025997 3.418032 34 1 0 1.251133 6.357879 3.073538 35 1 0 -0.006609 10.077352 1.401622 36 1 0 2.487264 8.903920 6.624112 37 1 0 1.589353 4.613583 10.029934 38 1 0 1.522380 5.411229 12.130850 39 1 0 0.900875 6.257325 14.347477 40 1 0 0.340111 10.187954 12.700917 41 1 0 0.960856 9.331080 10.460654 42 1 0 4.682476 8.511907 5.044938 43 1 0 4.919595 6.814573 5.537458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.258494 0.000000 3 F 5.726797 5.464252 0.000000 4 O 2.823597 4.955431 4.278050 0.000000 5 H 2.863601 4.504534 4.609203 0.964849 0.000000 6 N 6.831269 5.269651 5.581118 4.180841 4.737331 7 N 6.508800 5.193758 3.591758 4.018268 4.659835 8 N 5.302893 5.326356 3.728711 2.876421 3.651591 9 N 2.613131 7.819291 4.785802 4.216568 4.282116 10 N 9.366190 14.893292 11.619783 11.749161 11.681330 11 C 7.261450 5.136037 4.807998 4.593367 5.156813 12 C 5.568406 5.359103 4.986122 3.037760 3.730252 13 C 4.246344 5.778796 3.038519 2.358443 3.209986 14 C 3.363037 4.929053 2.876364 1.425222 1.968206 15 C 4.628709 3.632620 2.380324 2.480472 2.556568 16 C 5.180850 2.354790 3.645891 2.799868 2.538887 17 C 6.491034 1.355113 4.110176 4.186013 3.870318 18 C 7.232909 2.378499 3.649606 5.086043 4.878243 19 C 6.820399 3.602144 2.377260 4.869026 4.842189 20 C 5.638707 4.097722 1.372620 3.782733 3.910373 21 C 2.836537 5.891730 2.906442 2.403552 2.698663 22 C 1.794896 6.806460 4.220579 2.879207 3.013298 23 C 1.706191 8.635744 6.661566 4.475183 4.444509 24 C 2.574524 8.763744 6.115377 4.925165 4.924596 25 C 4.009336 10.009313 7.112040 6.385927 6.359667 26 C 4.702013 11.152513 8.454105 7.341119 7.307259 27 C 6.081082 12.334862 9.469920 8.681306 8.634050 28 C 6.790617 12.498700 9.340219 9.172664 9.118899 29 C 6.335450 11.495885 8.146147 8.432831 8.384480 30 C 5.026451 10.221637 6.946333 7.047495 7.012731 31 C 8.214445 13.814367 10.583131 10.597056 10.534691 32 H 8.301513 5.367666 5.360001 5.603152 6.102230 33 H 5.012330 5.768244 5.596295 2.734018 3.419804 34 H 4.892256 2.554384 4.542416 2.446561 2.043513 35 H 8.238180 2.612901 4.547853 6.128348 5.860856 36 H 3.778516 6.164913 2.240601 3.382909 3.648273 37 H 2.437995 9.420262 7.728842 5.253836 5.179995 38 H 4.411671 11.227166 8.826276 7.187448 7.163585 39 H 6.765989 13.227034 10.486582 9.465879 9.416412 40 H 7.168398 11.811155 8.286435 9.059888 9.008044 41 H 4.980826 9.490520 6.025437 6.615255 6.588490 42 H 4.896452 6.214867 2.397764 3.311748 4.080140 43 H 3.850322 6.657193 3.947918 2.510538 3.455979 6 7 8 9 10 6 N 0.000000 7 N 2.264698 0.000000 8 N 2.193249 1.361756 0.000000 9 N 8.004266 6.926287 6.036209 0.000000 10 N 15.578995 14.357982 13.544433 7.617799 0.000000 11 C 1.364929 1.320343 2.091668 7.998767 15.521756 12 C 1.318105 2.217502 1.355024 6.809366 14.351004 13 C 3.601838 2.441066 1.445351 4.670776 12.117346 14 C 4.317214 3.379350 2.486797 3.788073 11.395378 15 C 4.355696 3.221464 2.903417 4.719855 12.152944 16 C 4.214826 3.699592 3.454386 5.696684 13.074430 17 C 4.842406 4.268765 4.415126 6.775553 13.929800 18 C 5.569089 4.488338 4.921625 7.034788 13.928655 19 C 5.609607 4.044237 4.492966 6.265604 13.088974 20 C 5.060733 3.395379 3.536452 5.122471 12.214025 21 C 5.757570 4.598751 3.784199 2.384283 9.947295 22 C 6.733218 5.831478 4.852311 1.340426 8.917094 23 C 8.484009 7.980590 6.825518 2.307942 7.768215 24 C 8.876940 8.017803 7.007346 1.345330 6.865162 25 C 10.301077 9.322769 8.371005 2.444845 5.390666 26 C 11.282845 10.461274 9.425845 3.719890 4.828206 27 C 12.605694 11.687052 10.699406 4.866451 3.504062 28 C 13.035473 11.903106 11.036373 5.079930 2.585426 29 C 12.200641 10.919302 10.154068 4.236527 3.508683 30 C 10.830626 9.599844 8.804881 2.852143 4.832256 31 C 14.440223 13.254383 12.419366 6.478731 1.155477 32 H 2.155346 2.098694 3.132311 8.936198 16.422278 33 H 2.147916 3.242374 2.138739 6.614207 14.065478 34 H 4.015649 4.067109 3.569766 5.897133 13.304025 35 H 6.374135 5.372053 5.921467 7.973150 14.639177 36 H 6.272193 4.764145 4.211615 2.553143 9.733119 37 H 9.213191 8.883369 7.674775 3.341317 7.694523 38 H 11.111473 10.494087 9.368437 4.069220 5.625836 39 H 13.390957 12.572470 11.535171 5.825310 3.483893 40 H 12.710324 11.285024 10.627647 4.876648 3.491012 41 H 10.255111 8.886420 8.199665 2.498710 5.648662 42 H 4.218762 2.510627 2.055465 4.762468 11.969814 43 H 4.008826 3.254747 2.083318 4.558274 11.836676 11 12 13 14 15 11 C 0.000000 12 C 2.097737 0.000000 13 C 3.476978 2.532745 0.000000 14 C 4.296306 3.260707 1.557115 0.000000 15 C 4.049619 3.689459 2.557760 1.573734 0.000000 16 C 4.105874 3.790627 3.556012 2.575571 1.398933 17 C 4.515093 4.747267 4.692653 3.849129 2.404807 18 C 4.914576 5.532124 5.092850 4.386878 2.813962 19 C 4.803838 5.399200 4.406910 3.841586 2.390578 20 C 4.385428 4.575242 3.164918 2.591117 1.395740 21 C 5.656694 4.656611 2.514540 1.479121 2.468312 22 C 6.819438 5.530163 3.562326 2.576824 3.683711 23 C 8.837289 7.206847 5.621914 4.767636 5.950093 24 C 9.021865 7.626456 5.671724 4.813422 5.854343 25 C 10.383200 9.054897 6.993137 6.181077 7.128284 26 C 11.473696 10.002382 8.073075 7.314003 8.355942 27 C 12.742164 11.331078 9.318175 8.575182 9.550835 28 C 13.030882 11.799649 9.622460 8.867552 9.693314 29 C 12.085888 11.012826 8.739163 7.962608 8.661136 30 C 10.743515 9.642227 7.400447 6.588875 7.327597 31 C 14.404133 13.208964 10.996905 10.261872 11.046287 32 H 1.079042 3.138130 4.462464 5.244411 4.786863 33 H 3.155869 1.078017 2.864378 3.380054 4.102619 34 H 4.258675 3.537729 3.776783 2.798390 2.176929 35 H 5.675930 6.474964 6.161133 5.468767 3.895159 36 H 5.942435 5.278101 2.947110 2.194575 2.695066 37 H 9.672552 7.932136 6.533609 5.717473 6.915365 38 H 11.427104 9.812532 8.076831 7.354453 8.503715 39 H 13.595329 12.099657 10.173543 9.458732 10.489695 40 H 12.490008 11.568883 9.220067 8.457744 9.018203 41 H 10.061636 9.124061 6.811409 5.984391 6.575122 42 H 3.760679 3.349377 1.086572 2.183796 2.849407 43 H 4.139230 2.794050 1.091546 2.156362 3.489473 16 17 18 19 20 16 C 0.000000 17 C 1.386730 0.000000 18 C 2.434784 1.397222 0.000000 19 C 2.749741 2.357210 1.372498 0.000000 20 C 2.400200 2.742692 2.401234 1.359536 0.000000 21 C 3.603855 4.753246 5.067029 4.311673 3.032744 22 C 4.599774 5.796158 6.226539 5.566682 4.351894 23 C 6.603499 7.833255 8.436592 7.919209 6.757396 24 C 6.696894 7.825835 8.205614 7.527781 6.393845 25 C 8.007188 9.055342 9.317587 8.576893 7.507645 26 C 9.168594 10.263828 10.612586 9.919444 8.829390 27 C 10.393133 11.430307 11.691708 10.956204 9.915666 28 C 10.603918 11.534204 11.632892 10.823885 9.868617 29 C 9.622371 10.478122 10.468515 9.610922 8.708392 30 C 8.289185 9.196897 9.254298 8.417104 7.454702 31 C 11.964074 12.849777 12.888677 12.060276 11.152277 32 H 4.740365 4.862953 5.097622 5.080287 4.918184 33 H 4.142702 5.249132 6.184464 6.095336 5.181431 34 H 1.080752 2.123365 3.395117 3.828329 3.397196 35 H 3.403869 2.150720 1.085909 2.172158 3.397271 36 H 3.984128 4.917917 4.926856 3.949432 2.721133 37 H 7.469149 8.706633 9.385901 8.933861 7.787050 38 H 9.237050 10.404338 10.882787 10.261635 9.126296 39 H 11.293724 12.361787 12.679736 11.973776 10.915390 40 H 10.010359 10.762694 10.617493 9.712922 8.905676 41 H 7.585872 8.414463 8.363634 7.475948 6.565464 42 H 4.053125 5.007869 5.111548 4.184325 2.952451 43 H 4.412118 5.642839 6.136520 5.466445 4.188386 21 22 23 24 25 21 C 0.000000 22 C 1.384812 0.000000 23 C 3.818848 2.448532 0.000000 24 C 3.545609 2.238439 1.397593 0.000000 25 C 4.821462 3.619364 2.551157 1.474659 0.000000 26 C 6.035877 4.745405 3.026856 2.511974 1.402844 27 C 7.236601 6.004753 4.409749 3.784017 2.426287 28 C 7.441487 6.356298 5.222867 4.279756 2.805244 29 C 6.497819 5.568905 4.965792 3.766413 2.424745 30 C 5.131657 4.183737 3.790054 2.487311 1.403254 31 C 8.821461 7.770464 6.627001 5.709690 4.235192 32 H 6.572376 7.788971 9.867847 10.004522 11.344522 33 H 4.680547 5.307604 6.671170 7.266202 8.717785 34 H 3.924315 4.700995 6.418476 6.735457 8.111093 35 H 6.100890 7.227903 9.399185 9.135702 10.192150 36 H 1.082241 2.083680 4.474053 3.875781 4.929203 37 H 4.865263 3.510006 1.079050 2.228413 2.931590 38 H 6.211117 4.855761 2.727909 2.744958 2.164530 39 H 8.167142 6.891282 5.065413 4.657989 3.408118 40 H 6.981146 6.209844 5.907913 4.633338 3.406691 41 H 4.510552 3.797521 4.062734 2.677921 2.148143 42 H 2.712130 3.874011 6.071804 5.882915 7.076828 43 H 2.798487 3.474534 5.182767 5.371602 6.694541 26 27 28 29 30 26 C 0.000000 27 C 1.386850 0.000000 28 C 2.414211 1.402308 0.000000 29 C 2.788097 2.425198 1.402587 0.000000 30 C 2.415687 2.791017 2.415962 1.386676 0.000000 31 C 3.721328 2.453590 1.429950 2.456274 3.724061 32 H 12.469206 13.719767 13.956607 12.965644 11.638022 33 H 9.553722 10.911661 11.495313 10.815963 9.445152 34 H 9.164702 10.443410 10.789073 9.915525 8.561637 35 H 11.494815 12.531554 12.412449 11.220408 10.056197 36 H 6.247780 7.322889 7.326679 6.241180 4.942495 37 H 2.894386 4.221729 5.262312 5.286807 4.298300 38 H 1.083046 2.129366 3.387576 3.870928 3.404464 39 H 2.148009 1.082780 2.155301 3.405546 3.873770 40 H 3.870983 3.405265 2.155083 1.082899 2.147081 41 H 3.393602 3.872945 3.399062 2.145817 1.081969 42 H 8.229830 9.390089 9.555134 8.583756 7.300628 43 H 7.646420 8.912628 9.334642 8.575300 7.252379 31 32 33 34 35 31 C 0.000000 32 H 15.315117 0.000000 33 H 12.916003 4.167786 0.000000 34 H 12.176255 4.972609 3.653733 0.000000 35 H 13.627932 5.693420 7.150924 4.267517 0.000000 36 H 8.644479 6.760638 5.471216 4.540586 5.905145 37 H 6.593484 10.719620 7.291725 7.179722 10.336713 38 H 4.581045 12.455745 9.260459 9.110687 11.799443 39 H 2.672329 14.593585 11.615504 11.279827 13.528167 40 H 2.675699 13.317453 11.457409 10.401243 11.305154 41 H 4.599362 10.907979 9.035419 7.968291 9.141059 42 H 10.880594 4.603745 3.847148 4.505593 6.141000 43 H 10.713384 5.167529 2.787725 4.442644 7.212375 36 37 38 39 40 36 H 0.000000 37 H 5.550934 0.000000 38 H 6.591970 2.248238 0.000000 39 H 8.316939 4.670875 2.452668 0.000000 40 H 6.571649 6.306217 4.953771 4.298310 0.000000 41 H 4.151078 4.778631 4.297686 4.955701 2.477566 42 H 2.732475 7.043758 8.355272 10.291787 8.959871 43 H 3.385619 6.009759 7.548726 9.699333 9.146940 41 42 43 41 H 0.000000 42 H 6.622045 0.000000 43 H 6.800168 1.783184 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): 0.3306651 0.0573572 0.0543081 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 2799.2460799289 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.1979436826 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.31D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.20D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25339.chk" B after Tr= -0.002991 0.001594 -0.000793 Rot= 1.000000 -0.000026 0.000011 0.000111 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. SCF Done: E(RB3LYP) = -1755.14628231 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0033 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 0.000000832 -0.000007156 -0.000015687 2 9 0.000002989 -0.000001446 0.000001849 3 9 -0.000014341 -0.000013027 -0.000010288 4 8 -0.000003618 0.000012032 0.000005307 5 1 0.000008925 0.000000208 0.000005784 6 7 0.000002990 -0.000031559 -0.000007078 7 7 0.000009549 0.000021000 -0.000037703 8 7 -0.000020313 -0.000051314 0.000007483 9 7 0.000005486 0.000010705 -0.000022381 10 7 0.000000700 -0.000000347 -0.000000780 11 6 -0.000005542 0.000034576 0.000018510 12 6 0.000019972 0.000026781 0.000004262 13 6 -0.000008600 0.000013877 0.000015181 14 6 0.000022537 -0.000044789 -0.000016362 15 6 -0.000001927 0.000008272 0.000017510 16 6 -0.000006263 -0.000000601 -0.000003033 17 6 -0.000001200 -0.000002546 -0.000003908 18 6 -0.000001298 0.000002776 -0.000008516 19 6 -0.000004994 -0.000006870 0.000000415 20 6 0.000017741 0.000016763 0.000014424 21 6 -0.000012083 0.000024679 0.000002572 22 6 -0.000000233 -0.000003270 0.000009889 23 6 -0.000002655 0.000013268 0.000017057 24 6 -0.000004846 -0.000024302 0.000016042 25 6 0.000000399 0.000005492 -0.000007127 26 6 0.000001611 -0.000006787 0.000003386 27 6 -0.000000019 -0.000003567 0.000003690 28 6 0.000001275 0.000000127 -0.000002921 29 6 -0.000001785 0.000003904 0.000002964 30 6 0.000000138 -0.000000219 -0.000003359 31 6 -0.000002364 0.000000304 -0.000000236 32 1 -0.000000462 -0.000003550 0.000000293 33 1 -0.000010233 0.000004012 0.000002397 34 1 0.000000782 0.000004629 -0.000003537 35 1 0.000000230 -0.000001040 0.000004654 36 1 0.000001583 0.000000453 -0.000006362 37 1 0.000001185 0.000001136 -0.000002193 38 1 -0.000000318 0.000004148 -0.000001193 39 1 0.000000077 0.000002631 -0.000001687 40 1 -0.000000068 -0.000002915 0.000000310 41 1 -0.000000468 -0.000001579 0.000001399 42 1 0.000002571 -0.000002991 -0.000001163 43 1 0.000002059 -0.000001900 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051314 RMS 0.000011810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035216 RMS 0.000005586 Search for a local minimum. Step number 18 out of a maximum of 200 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 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -7.72D-08 DEPred=-6.03D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 8.33D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 -1 -1 0 Eigenvalues --- 0.00080 0.00193 0.00546 0.00781 0.01021 Eigenvalues --- 0.01108 0.01324 0.01489 0.01494 0.01519 Eigenvalues --- 0.01754 0.01775 0.01940 0.01973 0.02040 Eigenvalues --- 0.02051 0.02056 0.02113 0.02118 0.02154 Eigenvalues --- 0.02158 0.02186 0.02187 0.02192 0.02214 Eigenvalues --- 0.02255 0.02273 0.02288 0.02342 0.02434 Eigenvalues --- 0.02484 0.02571 0.03602 0.04127 0.05074 Eigenvalues --- 0.05294 0.05488 0.06594 0.07026 0.07933 Eigenvalues --- 0.08067 0.08153 0.09411 0.12823 0.15214 Eigenvalues --- 0.15860 0.15919 0.15982 0.16000 0.16001 Eigenvalues --- 0.16006 0.16008 0.16039 0.16047 0.16211 Eigenvalues --- 0.17124 0.20521 0.22038 0.22373 0.22964 Eigenvalues --- 0.23010 0.23365 0.23468 0.23600 0.23781 Eigenvalues --- 0.23958 0.24224 0.24802 0.24842 0.24918 Eigenvalues --- 0.24973 0.24997 0.25091 0.25531 0.25648 Eigenvalues --- 0.25847 0.26411 0.27267 0.31726 0.34120 Eigenvalues --- 0.34539 0.34701 0.35083 0.35167 0.35339 Eigenvalues --- 0.35519 0.35542 0.35571 0.35686 0.35690 Eigenvalues --- 0.35880 0.36030 0.36050 0.36252 0.38883 Eigenvalues --- 0.39928 0.40535 0.41045 0.41464 0.42173 Eigenvalues --- 0.43647 0.43827 0.44786 0.45161 0.45204 Eigenvalues --- 0.45872 0.46433 0.46708 0.47387 0.47923 Eigenvalues --- 0.49126 0.49771 0.50372 0.51930 0.52164 Eigenvalues --- 0.53812 0.53920 0.54265 0.54659 0.55887 Eigenvalues --- 0.60127 0.61808 1.30727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.49283097D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.16466 -0.16466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033777 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39186 0.00000 0.00000 0.00000 0.00000 3.39186 R2 3.22423 0.00001 0.00001 0.00003 0.00004 3.22427 R3 2.56079 -0.00000 -0.00000 -0.00000 -0.00000 2.56079 R4 2.59388 -0.00002 0.00000 -0.00003 -0.00003 2.59385 R5 1.82330 -0.00001 -0.00000 -0.00001 -0.00002 1.82328 R6 2.69328 -0.00001 -0.00001 -0.00004 -0.00005 2.69323 R7 2.57934 0.00002 0.00000 0.00004 0.00004 2.57939 R8 2.49086 0.00000 -0.00000 0.00000 -0.00000 2.49086 R9 2.57335 0.00004 0.00001 0.00006 0.00007 2.57342 R10 2.49509 -0.00002 -0.00001 -0.00002 -0.00003 2.49506 R11 2.56062 -0.00002 0.00000 -0.00004 -0.00004 2.56059 R12 2.73132 0.00001 -0.00000 0.00002 0.00002 2.73133 R13 2.53304 -0.00001 -0.00000 -0.00001 -0.00002 2.53302 R14 2.54230 0.00002 0.00000 0.00003 0.00003 2.54233 R15 2.18354 -0.00000 -0.00000 -0.00000 -0.00000 2.18354 R16 2.03909 -0.00000 -0.00000 -0.00000 -0.00000 2.03909 R17 2.03716 -0.00000 -0.00000 -0.00000 -0.00000 2.03716 R18 2.94252 -0.00001 -0.00001 -0.00005 -0.00007 2.94245 R19 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 R20 2.06272 0.00000 0.00000 0.00001 0.00001 2.06273 R21 2.97393 0.00000 0.00002 0.00002 0.00005 2.97397 R22 2.79513 0.00000 0.00000 0.00002 0.00002 2.79515 R23 2.64360 0.00001 -0.00000 0.00001 0.00001 2.64361 R24 2.63757 -0.00000 0.00000 0.00001 0.00001 2.63758 R25 2.62054 0.00000 0.00000 -0.00000 0.00000 2.62054 R26 2.04232 -0.00000 -0.00000 -0.00001 -0.00001 2.04232 R27 2.64037 0.00000 -0.00000 -0.00000 -0.00001 2.64036 R28 2.59364 0.00000 0.00000 0.00000 0.00000 2.59365 R29 2.05207 -0.00000 -0.00000 -0.00001 -0.00001 2.05206 R30 2.56915 0.00000 0.00000 0.00001 0.00001 2.56916 R31 2.61692 0.00000 0.00001 0.00000 0.00001 2.61692 R32 2.04514 -0.00000 -0.00000 -0.00001 -0.00001 2.04513 R33 2.64107 -0.00001 -0.00001 -0.00002 -0.00002 2.64104 R34 2.03911 -0.00000 0.00000 -0.00001 -0.00000 2.03911 R35 2.78670 -0.00000 -0.00001 -0.00001 -0.00002 2.78668 R36 2.65099 0.00000 -0.00000 0.00001 0.00000 2.65100 R37 2.65177 -0.00000 -0.00000 -0.00000 -0.00000 2.65176 R38 2.62077 0.00000 0.00000 -0.00000 0.00000 2.62077 R39 2.04666 -0.00000 0.00000 -0.00001 -0.00001 2.04665 R40 2.64998 0.00000 -0.00000 0.00000 -0.00000 2.64998 R41 2.04616 -0.00000 -0.00000 -0.00001 -0.00001 2.04615 R42 2.65050 -0.00000 0.00000 -0.00000 -0.00000 2.65050 R43 2.70221 -0.00000 -0.00000 -0.00000 -0.00000 2.70221 R44 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R45 2.04638 -0.00000 -0.00000 -0.00001 -0.00001 2.04638 R46 2.04463 -0.00000 0.00000 -0.00001 -0.00000 2.04462 A1 1.54836 -0.00000 0.00000 -0.00001 -0.00001 1.54834 A2 1.90866 0.00000 0.00000 0.00001 0.00001 1.90868 A3 1.79502 -0.00001 0.00000 -0.00003 -0.00003 1.79499 A4 1.78870 -0.00000 0.00000 -0.00001 -0.00001 1.78869 A5 1.90969 -0.00000 -0.00001 -0.00001 -0.00002 1.90967 A6 2.10829 0.00000 -0.00001 0.00001 0.00001 2.10830 A7 2.25959 0.00000 0.00001 0.00002 0.00003 2.25962 A8 1.97064 -0.00000 -0.00001 -0.00001 -0.00001 1.97062 A9 2.00690 0.00000 -0.00000 0.00002 0.00002 2.00692 A10 2.15237 -0.00001 0.00000 -0.00003 -0.00003 2.15235 A11 2.12390 0.00000 0.00000 0.00001 0.00001 2.12391 A12 1.92437 0.00001 0.00001 0.00003 0.00004 1.92440 A13 2.21822 -0.00000 -0.00001 0.00000 -0.00001 2.21821 A14 2.14058 -0.00001 0.00000 -0.00004 -0.00003 2.14055 A15 1.95102 -0.00000 0.00001 -0.00002 -0.00002 1.95100 A16 1.87982 -0.00000 0.00001 0.00000 0.00001 1.87983 A17 1.91330 0.00000 -0.00001 -0.00001 -0.00002 1.91328 A18 1.92187 0.00000 0.00001 0.00004 0.00005 1.92192 A19 1.87982 0.00000 -0.00000 0.00000 0.00000 1.87982 A20 1.91822 -0.00000 -0.00002 -0.00001 -0.00003 1.91819 A21 1.82272 -0.00000 0.00001 0.00002 0.00003 1.82276 A22 1.94623 0.00001 -0.00001 0.00007 0.00006 1.94629 A23 1.94930 0.00000 0.00001 -0.00002 -0.00002 1.94928 A24 1.91220 0.00000 0.00001 0.00002 0.00003 1.91223 A25 1.95125 0.00001 0.00000 0.00003 0.00003 1.95128 A26 1.88258 -0.00002 -0.00002 -0.00011 -0.00013 1.88246 A27 2.09397 0.00001 -0.00001 0.00000 -0.00001 2.09395 A28 2.11892 -0.00001 0.00001 0.00002 0.00003 2.11895 A29 2.06603 -0.00000 0.00000 -0.00002 -0.00002 2.06601 A30 2.08345 0.00000 0.00000 0.00002 0.00002 2.08348 A31 2.13384 0.00000 -0.00000 0.00000 0.00000 2.13384 A32 2.06343 -0.00000 -0.00000 -0.00003 -0.00003 2.06340 A33 2.06590 -0.00000 -0.00000 -0.00001 -0.00001 2.06589 A34 2.08688 0.00000 0.00000 0.00001 0.00002 2.08690 A35 2.12912 -0.00000 -0.00000 -0.00001 -0.00001 2.12911 A36 2.03597 -0.00000 0.00000 -0.00001 -0.00001 2.03596 A37 2.08563 0.00000 0.00000 0.00002 0.00002 2.08565 A38 2.15955 -0.00000 -0.00001 -0.00001 -0.00002 2.15953 A39 2.14717 0.00001 -0.00000 0.00001 0.00001 2.14718 A40 2.06984 -0.00000 0.00001 0.00001 0.00001 2.06985 A41 2.11081 0.00001 -0.00000 -0.00001 -0.00001 2.11080 A42 2.10076 -0.00000 -0.00000 -0.00000 -0.00000 2.10075 A43 2.23787 -0.00001 0.00001 -0.00005 -0.00004 2.23783 A44 2.04332 -0.00000 -0.00000 0.00000 0.00000 2.04332 A45 2.00199 0.00001 -0.00001 0.00005 0.00004 2.00203 A46 1.95645 0.00000 0.00000 0.00002 0.00002 1.95647 A47 2.19529 -0.00000 0.00000 -0.00001 -0.00000 2.19529 A48 2.13027 -0.00000 -0.00001 -0.00001 -0.00001 2.13026 A49 1.94963 0.00000 -0.00001 0.00001 0.00000 1.94964 A50 2.10298 -0.00000 0.00001 -0.00002 -0.00000 2.10298 A51 2.23036 0.00000 -0.00001 0.00001 0.00000 2.23036 A52 1.99957 -0.00000 0.00001 -0.00000 0.00001 1.99957 A53 2.09697 -0.00000 0.00001 -0.00001 0.00000 2.09697 A54 2.18649 0.00000 -0.00002 0.00001 -0.00001 2.18648 A55 2.12217 -0.00000 -0.00002 -0.00001 -0.00003 2.12214 A56 2.08706 0.00000 0.00001 0.00001 0.00001 2.08707 A57 2.07396 0.00000 0.00001 0.00000 0.00001 2.07397 A58 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10929 A59 2.10388 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0.00004 -0.00165 D4 3.11960 0.00000 -0.00006 0.00003 -0.00003 3.11957 D5 -2.87847 -0.00000 0.00009 -0.00002 0.00007 -2.87840 D6 -0.81493 0.00000 0.00011 0.00005 0.00016 -0.81477 D7 1.29289 -0.00001 0.00008 -0.00005 0.00002 1.29292 D8 0.00351 0.00000 0.00001 -0.00001 -0.00000 0.00351 D9 3.13928 -0.00000 0.00000 0.00000 0.00000 3.13928 D10 -0.01062 0.00000 -0.00001 0.00004 0.00003 -0.01059 D11 3.12400 -0.00001 0.00000 -0.00017 -0.00017 3.12383 D12 -0.01123 0.00000 -0.00001 0.00005 0.00005 -0.01118 D13 -3.04944 -0.00000 0.00005 -0.00019 -0.00014 -3.04958 D14 0.00481 -0.00000 0.00000 -0.00003 -0.00003 0.00478 D15 -3.13106 -0.00000 0.00000 -0.00004 -0.00003 -3.13110 D16 0.01443 -0.00000 0.00001 -0.00007 -0.00005 0.01438 D17 -3.12056 0.00000 0.00000 0.00014 0.00014 -3.12041 D18 3.04095 0.00000 -0.00005 0.00020 0.00015 3.04110 D19 -0.09404 0.00001 -0.00006 0.00041 0.00035 -0.09369 D20 1.73719 0.00000 -0.00004 0.00016 0.00012 1.73731 D21 -0.37621 0.00000 -0.00007 0.00012 0.00005 -0.37616 D22 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-0.00001 -0.00003 -0.00012 -0.00016 -3.12988 D41 1.92020 -0.00000 -0.00000 -0.00009 -0.00009 1.92011 D42 -1.12064 -0.00000 -0.00002 -0.00004 -0.00006 -1.12071 D43 -2.23528 -0.00000 -0.00000 -0.00012 -0.00012 -2.23540 D44 1.00706 -0.00000 -0.00002 -0.00007 -0.00009 1.00697 D45 0.16630 -0.00000 -0.00009 -0.00028 -0.00037 0.16592 D46 -2.98161 -0.00000 -0.00008 -0.00022 -0.00030 -2.98191 D47 -1.86899 -0.00000 -0.00011 -0.00032 -0.00043 -1.86941 D48 1.26630 -0.00000 -0.00010 -0.00026 -0.00035 1.26594 D49 2.31082 0.00000 -0.00011 -0.00028 -0.00039 2.31043 D50 -0.83708 0.00000 -0.00010 -0.00022 -0.00032 -0.83740 D51 -3.07058 0.00000 -0.00002 0.00003 0.00001 -3.07057 D52 -0.00569 -0.00000 -0.00005 -0.00006 -0.00011 -0.00580 D53 -0.02670 0.00000 0.00000 -0.00002 -0.00002 -0.02672 D54 3.03819 -0.00000 -0.00004 -0.00010 -0.00014 3.03805 D55 0.03501 -0.00000 0.00004 0.00007 0.00010 0.03511 D56 3.11324 0.00000 0.00003 0.00003 0.00006 3.11331 D57 -3.00740 -0.00000 0.00002 0.00011 0.00013 -3.00727 D58 0.07083 0.00000 0.00002 0.00008 0.00009 0.07092 D59 -3.13746 -0.00000 -0.00001 -0.00003 -0.00005 -3.13751 D60 -0.05048 -0.00000 -0.00001 -0.00004 -0.00006 -0.05054 D61 0.07774 0.00000 0.00002 0.00004 0.00007 0.07781 D62 -3.11847 0.00000 0.00002 0.00003 0.00006 -3.11841 D63 -3.11543 0.00000 0.00001 0.00004 0.00005 -3.11539 D64 0.09211 0.00000 0.00003 0.00010 0.00013 0.09223 D65 0.08141 0.00000 0.00001 0.00005 0.00006 0.08147 D66 -2.99423 0.00000 0.00003 0.00011 0.00014 -2.99409 D67 -0.03640 0.00000 0.00001 0.00001 0.00002 -0.03638 D68 3.03617 -0.00000 -0.00001 -0.00005 -0.00006 3.03611 D69 3.03746 0.00000 -0.00003 -0.00011 -0.00014 3.03732 D70 -0.03926 -0.00000 -0.00002 -0.00008 -0.00010 -0.03936 D71 0.05549 -0.00000 0.00001 -0.00008 -0.00007 0.05542 D72 3.14084 -0.00000 0.00000 0.00002 0.00002 3.14087 D73 -3.07992 -0.00000 -0.00000 -0.00014 -0.00014 -3.08006 D74 0.00544 -0.00000 -0.00001 -0.00004 -0.00005 0.00539 D75 0.01075 -0.00000 0.00002 -0.00005 -0.00002 0.01073 D76 3.13277 -0.00000 -0.00002 -0.00001 -0.00004 3.13273 D77 -3.10871 -0.00000 0.00007 -0.00002 0.00005 -3.10865 D78 0.01331 0.00000 0.00003 0.00002 0.00004 0.01335 D79 -2.95462 0.00000 0.00063 -0.00002 0.00061 -2.95400 D80 0.18557 0.00000 0.00063 -0.00003 0.00060 0.18617 D81 0.20757 0.00000 0.00068 -0.00006 0.00062 0.20819 D82 -2.93544 0.00000 0.00068 -0.00006 0.00062 -2.93482 D83 -3.13600 -0.00000 0.00002 -0.00000 0.00001 -3.13599 D84 0.02148 -0.00000 0.00006 -0.00001 0.00005 0.02154 D85 0.00699 0.00000 0.00002 -0.00000 0.00002 0.00701 D86 -3.11871 0.00000 0.00007 -0.00001 0.00006 -3.11865 D87 3.13504 0.00000 -0.00002 0.00001 -0.00002 3.13503 D88 -0.00515 0.00000 -0.00002 0.00001 -0.00001 -0.00516 D89 -0.00792 -0.00000 -0.00002 0.00000 -0.00002 -0.00794 D90 3.13508 -0.00000 -0.00002 0.00000 -0.00002 3.13506 D91 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D92 -3.13779 0.00000 0.00001 -0.00000 0.00001 -3.13777 D93 3.12463 -0.00000 -0.00005 0.00001 -0.00004 3.12459 D94 -0.01178 0.00000 -0.00003 0.00001 -0.00003 -0.01181 D95 -0.00343 -0.00000 -0.00001 0.00000 -0.00001 -0.00344 D96 3.14068 -0.00000 -0.00000 -0.00000 -0.00001 3.14068 D97 3.13302 -0.00000 -0.00003 0.00000 -0.00003 3.13299 D98 -0.00605 -0.00000 -0.00002 -0.00000 -0.00002 -0.00608 D99 0.00250 0.00000 0.00001 0.00000 0.00001 0.00251 D100 -3.13939 0.00000 0.00001 -0.00000 0.00001 -3.13938 D101 3.14157 0.00000 0.00000 0.00000 0.00001 3.14157 D102 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 D103 0.00324 -0.00000 0.00001 -0.00000 0.00001 0.00324 D104 -3.13978 -0.00000 0.00001 -0.00000 0.00000 -3.13977 D105 -3.13806 0.00000 0.00001 0.00000 0.00001 -3.13804 D106 0.00211 -0.00000 0.00001 -0.00000 0.00001 0.00212 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001945 0.001800 NO RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.746428D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.159708 5.317158 7.766359 2 9 0 -0.100125 7.472829 1.214823 3 9 0 2.966603 10.174282 4.841822 4 8 0 2.628177 5.914522 5.046941 5 1 0 1.679964 5.750357 4.977243 6 7 0 4.975113 6.105254 1.592093 7 7 0 4.868834 8.146234 2.567822 8 7 0 4.703545 7.162221 3.494580 9 7 0 1.846311 7.703426 8.784206 10 7 0 -0.069562 9.159953 16.011858 11 6 0 5.030569 7.461703 1.450446 12 6 0 4.760745 5.954023 2.883825 13 6 0 4.379165 7.484043 4.865810 14 6 0 2.858201 7.316927 5.154320 15 6 0 2.027815 8.121409 4.086620 16 6 0 1.280373 7.437166 3.122164 17 6 0 0.621907 8.155961 2.135869 18 6 0 0.631307 9.552849 2.106913 19 6 0 1.407483 10.182931 3.047287 20 6 0 2.109038 9.512043 3.999169 21 6 0 2.493433 7.829709 6.492911 22 6 0 2.157704 7.106491 7.625145 23 6 0 1.745226 5.485065 9.412921 24 6 0 1.627379 6.827888 9.781931 25 6 0 1.270872 7.313036 11.128083 26 6 0 1.253099 6.454850 12.237668 27 6 0 0.909054 6.926054 13.495824 28 6 0 0.575048 8.276955 13.668951 29 6 0 0.595476 9.144217 12.566822 30 6 0 0.941786 8.664608 11.312662 31 6 0 0.218679 8.766348 14.964423 32 1 0 5.198759 7.952479 0.504308 33 1 0 4.635989 5.025962 3.417921 34 1 0 1.251391 6.357901 3.073583 35 1 0 -0.007101 10.077371 1.402286 36 1 0 2.487975 8.903941 6.624185 37 1 0 1.588324 4.613644 10.029647 38 1 0 1.522839 5.411396 12.130785 39 1 0 0.901358 6.257439 14.347468 40 1 0 0.339557 10.187872 12.700806 41 1 0 0.960259 9.331050 10.460509 42 1 0 4.682781 8.511874 5.044742 43 1 0 4.919941 6.814558 5.537251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.257850 0.000000 3 F 5.726748 5.464228 0.000000 4 O 2.823392 4.955510 4.278102 0.000000 5 H 2.863037 4.504601 4.609218 0.964839 0.000000 6 N 6.831483 5.269785 5.581383 4.180965 4.737425 7 N 6.509057 5.193711 3.592011 4.018348 4.659874 8 N 5.303155 5.326258 3.728879 2.876410 3.651533 9 N 2.613141 7.819037 4.785663 4.216473 4.281953 10 N 9.366161 14.892936 11.619675 11.749043 11.681135 11 C 7.261658 5.136113 4.808271 4.593478 5.156894 12 C 5.568673 5.359142 4.986309 3.037841 3.730293 13 C 4.246712 5.778742 3.038633 2.358424 3.209948 14 C 3.362992 4.929060 2.876436 1.425195 1.968182 15 C 4.628358 3.632630 2.380324 2.480524 2.556579 16 C 5.180367 2.354782 3.645874 2.799962 2.538960 17 C 6.490458 1.355110 4.110158 4.186109 3.870378 18 C 7.232317 2.378507 3.649591 5.086126 4.878260 19 C 6.819914 3.602146 2.377243 4.869088 4.842178 20 C 5.638381 4.097728 1.372604 3.782788 3.910373 21 C 2.836539 5.891699 2.906373 2.403524 2.698645 22 C 1.794897 6.806189 4.220491 2.879109 3.013091 23 C 1.706211 8.635122 6.661490 4.475021 4.444083 24 C 2.574531 8.763307 6.115272 4.925034 4.924314 25 C 4.009333 10.008891 7.111914 6.385798 6.359415 26 C 4.702009 11.152157 8.453923 7.340937 7.307004 27 C 6.081073 12.334520 9.469754 8.681141 8.633817 28 C 6.790592 12.498311 9.340107 9.172540 9.118680 29 C 6.335428 11.495446 8.146097 8.432758 8.384278 30 C 5.026432 10.221167 6.946278 7.047421 7.012510 31 C 8.214416 13.813990 10.583025 10.596935 10.534483 32 H 8.301695 5.367781 5.360314 5.603274 6.102328 33 H 5.012551 5.768152 5.596386 2.733963 3.419695 34 H 4.891864 2.554339 4.542399 2.446685 2.043699 35 H 8.237482 2.612935 4.547826 6.128418 5.860850 36 H 3.778536 6.165025 2.240462 3.382895 3.648341 37 H 2.438009 9.419497 7.728769 5.253659 5.179508 38 H 4.411655 11.226832 8.826014 7.187194 7.163292 39 H 6.765986 13.226734 10.486381 9.465690 9.416181 40 H 7.168373 11.810698 8.286446 9.059854 9.007867 41 H 4.980808 9.490000 6.025454 6.615235 6.588288 42 H 4.896867 6.214828 2.397925 3.311743 4.080128 43 H 3.850976 6.657159 3.948024 2.510509 3.455949 6 7 8 9 10 6 N 0.000000 7 N 2.264716 0.000000 8 N 2.193260 1.361794 0.000000 9 N 8.004377 6.926410 6.036293 0.000000 10 N 15.579138 14.358185 13.544582 7.617807 0.000000 11 C 1.364952 1.320329 2.091679 7.998873 15.521923 12 C 1.318104 2.217505 1.355004 6.809466 14.351135 13 C 3.601866 2.441111 1.445359 4.670900 12.117517 14 C 4.317283 3.379404 2.486758 3.788057 11.395379 15 C 4.355928 3.221607 2.903461 4.719637 12.152731 16 C 4.214999 3.699612 3.454331 5.696481 13.074193 17 C 4.842674 4.268849 4.415132 6.775274 13.929436 18 C 5.569524 4.488612 4.921773 7.034404 13.928140 19 C 5.610082 4.044623 4.493193 6.265201 13.088477 20 C 5.061088 3.395683 3.536628 5.122177 12.213720 21 C 5.757647 4.598809 3.784194 2.384271 9.947303 22 C 6.733349 5.831622 4.852420 1.340418 8.917083 23 C 8.484230 7.980860 6.825779 2.307948 7.768155 24 C 8.877104 8.018007 7.007521 1.345345 6.865138 25 C 10.301226 9.322963 8.371163 2.444851 5.390651 26 C 11.282903 10.461370 9.425897 3.719845 4.828200 27 C 12.605767 11.687169 10.699477 4.866426 3.504058 28 C 13.035619 11.903309 11.036528 5.079939 2.585424 29 C 12.200869 10.919596 10.154315 4.236585 3.508674 30 C 10.830858 9.600138 8.805135 2.852214 4.832249 31 C 14.440371 13.254592 12.419522 6.478740 1.155477 32 H 2.155350 2.098686 3.132327 8.936311 16.422464 33 H 2.147912 3.242373 2.138702 6.614237 14.065537 34 H 4.015563 4.066919 3.569530 5.897083 13.303961 35 H 6.374653 5.372384 5.921654 7.972672 14.638482 36 H 6.272197 4.764105 4.211504 2.553167 9.733188 37 H 9.213445 8.883680 7.675086 3.341322 7.694436 38 H 11.111421 10.494060 9.368368 4.069107 5.625846 39 H 13.390976 12.572529 11.535182 5.825264 3.483887 40 H 12.710612 11.285390 10.627961 4.876734 3.490996 41 H 10.255419 8.886803 8.200010 2.498847 5.648653 42 H 4.218776 2.510666 2.055479 4.762640 11.970062 43 H 4.008794 3.254763 2.083314 4.558509 11.836951 11 12 13 14 15 11 C 0.000000 12 C 2.097732 0.000000 13 C 3.477002 2.532751 0.000000 14 C 4.296373 3.260725 1.557080 0.000000 15 C 4.049834 3.689604 2.557776 1.573758 0.000000 16 C 4.105997 3.790714 3.555982 2.575588 1.398939 17 C 4.515318 4.747415 4.692658 3.849160 2.404828 18 C 4.915012 5.532395 5.092927 4.386923 2.813982 19 C 4.804345 5.399513 4.407029 3.841633 2.390585 20 C 4.385798 4.575483 3.165015 2.591168 1.395747 21 C 5.656761 4.656651 2.514543 1.479131 2.468223 22 C 6.819563 5.530291 3.562494 2.576811 3.683489 23 C 8.837510 7.207105 5.622256 4.767611 5.949760 24 C 9.022032 7.626630 5.671958 4.813405 5.854068 25 C 10.383357 9.055049 6.993340 6.181058 7.128018 26 C 11.473762 10.002439 8.073155 7.313915 8.355669 27 C 12.742250 11.331146 9.318270 8.575118 9.550582 28 C 13.031047 11.799788 9.622646 8.867547 9.693080 29 C 12.086138 11.013048 8.739454 7.962669 8.660922 30 C 10.743763 9.642458 7.400757 6.588936 7.327361 31 C 14.404304 13.209102 10.997087 10.261872 11.046064 32 H 1.079039 3.138118 4.462496 5.244497 4.787106 33 H 3.155866 1.078017 2.864351 3.379960 4.102623 34 H 4.258537 3.537611 3.776671 2.798399 2.176933 35 H 5.676456 6.475285 6.161224 5.468799 3.895166 36 H 5.942425 5.278048 2.946963 2.194581 2.695059 37 H 9.672807 7.932442 6.534003 5.717442 6.914994 38 H 11.427055 9.812479 8.076777 7.354272 8.503398 39 H 13.595360 12.099670 10.173570 9.458632 10.489437 40 H 12.490324 11.569161 9.220428 8.457858 9.018021 41 H 10.061964 9.124370 6.811828 5.984523 6.574905 42 H 3.760689 3.349364 1.086571 2.183804 2.849440 43 H 4.139204 2.794017 1.091550 2.156336 3.489496 16 17 18 19 20 16 C 0.000000 17 C 1.386731 0.000000 18 C 2.434776 1.397219 0.000000 19 C 2.749724 2.357206 1.372500 0.000000 20 C 2.400195 2.742701 2.401248 1.359540 0.000000 21 C 3.603822 4.753195 5.066922 4.311526 3.032615 22 C 4.599553 5.795878 6.226189 5.566336 4.351637 23 C 6.603060 7.832689 8.435960 7.918668 6.757042 24 C 6.696576 7.825408 8.205088 7.527290 6.393513 25 C 8.006887 9.054921 9.317045 8.576376 7.507301 26 C 9.168321 10.263456 10.612089 9.918948 8.829039 27 C 10.392878 11.429948 11.691214 10.955711 9.915329 28 C 10.603652 11.533812 11.632360 10.823374 9.868295 29 C 9.622092 10.477697 10.467949 9.610402 8.708090 30 C 8.288878 9.196444 9.253712 8.416567 7.454381 31 C 11.963821 12.849396 12.888150 12.059771 11.151964 32 H 4.740514 4.863227 5.098152 5.080889 4.918605 33 H 4.142648 5.249134 6.184571 6.095485 5.181530 34 H 1.080747 2.123341 3.395091 3.828304 3.397187 35 H 3.403858 2.150723 1.085904 2.172147 3.397271 36 H 3.984203 4.917994 4.926869 3.949363 2.721045 37 H 7.468630 8.705958 9.385166 8.933253 7.786663 38 H 9.236763 10.403974 10.882301 10.261130 9.125903 39 H 11.293487 12.361457 12.679268 11.973292 10.915045 40 H 10.010090 10.762262 10.616918 9.712411 8.905408 41 H 7.585550 8.413973 8.363012 7.475397 6.565162 42 H 4.053108 5.007886 5.111645 4.184475 2.952578 43 H 4.412113 5.642859 6.136598 5.466554 4.188471 21 22 23 24 25 21 C 0.000000 22 C 1.384815 0.000000 23 C 3.818851 2.448530 0.000000 24 C 3.545610 2.238435 1.397580 0.000000 25 C 4.821456 3.619352 2.551131 1.474650 0.000000 26 C 6.035802 4.745347 3.026858 2.511949 1.402846 27 C 7.236549 6.004711 4.409731 3.783996 2.426285 28 C 7.441491 6.356287 5.222812 4.279734 2.805231 29 C 6.497890 5.568937 4.965723 3.766407 2.424738 30 C 5.131732 4.183775 3.789990 2.487311 1.403251 31 C 8.821469 7.770454 6.626941 5.709666 4.235177 32 H 6.572460 7.789097 9.868050 10.004687 11.344682 33 H 4.680503 5.307657 6.671379 7.266312 8.717874 34 H 3.924371 4.700905 6.418171 6.735294 8.110958 35 H 6.100747 7.227481 9.398414 9.135049 10.191462 36 H 1.082237 2.083705 4.474085 3.875820 4.929242 37 H 4.865265 3.510001 1.079048 2.228400 2.931561 38 H 6.210952 4.855636 2.727943 2.744903 2.164516 39 H 8.167056 6.891221 5.065415 4.657966 3.408117 40 H 6.981267 6.209904 5.907833 4.633337 3.406683 41 H 4.510707 3.797608 4.062661 2.677935 2.148143 42 H 2.712156 3.874222 6.072214 5.883218 7.077103 43 H 2.798528 3.474836 5.183356 5.372006 6.694893 26 27 28 29 30 26 C 0.000000 27 C 1.386851 0.000000 28 C 2.414206 1.402308 0.000000 29 C 2.788101 2.425205 1.402586 0.000000 30 C 2.415695 2.791028 2.415961 1.386677 0.000000 31 C 3.721322 2.453586 1.429948 2.456268 3.724056 32 H 12.469278 13.719862 13.956784 12.965906 11.638276 33 H 9.553722 10.911669 11.495382 10.816106 9.445306 34 H 9.164599 10.443328 10.788978 9.915411 8.561494 35 H 11.494184 12.530914 12.411747 11.219659 10.055438 36 H 6.247733 7.322872 7.326741 6.241332 4.942651 37 H 2.894438 4.221733 5.262234 5.286690 4.298191 38 H 1.083041 2.129378 3.387579 3.870927 3.404458 39 H 2.148010 1.082776 2.155298 3.405547 3.873776 40 H 3.870983 3.405266 2.155078 1.082895 2.147081 41 H 3.393609 3.872953 3.399059 2.145817 1.081967 42 H 8.229961 9.390241 9.555399 8.584149 7.301041 43 H 7.646615 8.912830 9.334948 8.575732 7.252846 31 32 33 34 35 31 C 0.000000 32 H 15.315303 0.000000 33 H 12.916068 4.167776 0.000000 34 H 12.176173 4.972481 3.653510 0.000000 35 H 13.627227 5.694078 7.151070 4.267493 0.000000 36 H 8.644548 6.760660 5.471089 4.540731 5.905131 37 H 6.593398 10.719849 7.291995 7.179331 10.335814 38 H 4.581052 12.455700 9.260360 9.110569 11.798845 39 H 2.672323 14.593625 11.615464 11.279765 13.527561 40 H 2.675687 13.317786 11.457600 10.401132 11.304377 41 H 4.599356 10.908313 9.035641 7.968127 9.140251 42 H 10.880856 4.603771 3.847119 4.505498 6.141113 43 H 10.713679 5.167506 2.787699 4.442573 7.212463 36 37 38 39 40 36 H 0.000000 37 H 5.550963 0.000000 38 H 6.591814 2.248439 0.000000 39 H 8.316876 4.670927 2.452694 0.000000 40 H 6.571873 6.306070 4.953766 4.298304 0.000000 41 H 4.151352 4.778496 4.297674 4.955704 2.477569 42 H 2.732312 7.044228 8.355250 10.291858 8.960351 43 H 3.385470 6.010434 7.548766 9.699449 9.147442 41 42 43 41 H 0.000000 42 H 6.622594 0.000000 43 H 6.800756 1.783169 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): 0.3306575 0.0573582 0.0543093 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 2799.2468457139 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.1987104274 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.31D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.20D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25339.chk" B after Tr= -0.000411 0.000183 -0.000083 Rot= 1.000000 -0.000003 0.000001 0.000013 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. SCF Done: E(RB3LYP) = -1755.14628234 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0033 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 0.000005762 -0.000004100 -0.000000268 2 9 0.000001554 -0.000000403 0.000001184 3 9 -0.000008345 -0.000009708 -0.000004088 4 8 -0.000000317 0.000008088 -0.000009448 5 1 -0.000001168 -0.000001585 -0.000000539 6 7 0.000003027 -0.000012958 -0.000005220 7 7 0.000003170 0.000010325 -0.000014834 8 7 -0.000007209 -0.000022022 -0.000005571 9 7 0.000002037 0.000004680 -0.000010805 10 7 -0.000001864 -0.000000525 -0.000000226 11 6 -0.000003405 0.000015121 0.000011521 12 6 0.000006184 0.000012683 0.000004028 13 6 0.000000044 0.000004522 0.000010582 14 6 0.000012023 -0.000016833 0.000002250 15 6 -0.000002055 0.000003206 0.000006284 16 6 -0.000002695 -0.000001651 -0.000003781 17 6 0.000001606 -0.000006775 -0.000000646 18 6 0.000000129 0.000008020 -0.000000357 19 6 -0.000004004 -0.000009188 -0.000001235 20 6 0.000013325 0.000011782 0.000006485 21 6 -0.000007107 0.000011750 -0.000000146 22 6 -0.000003371 0.000000869 0.000003893 23 6 -0.000005129 0.000007960 0.000007145 24 6 0.000000919 -0.000014794 0.000007302 25 6 0.000000564 0.000003469 -0.000002502 26 6 -0.000000009 -0.000001523 0.000002686 27 6 0.000000315 -0.000001879 0.000000168 28 6 -0.000000944 -0.000000213 -0.000002995 29 6 -0.000001242 0.000000890 0.000001659 30 6 0.000000273 -0.000001151 -0.000000972 31 6 0.000002016 0.000001511 0.000001329 32 1 0.000000575 -0.000001374 -0.000000835 33 1 -0.000003572 0.000001548 0.000002787 34 1 -0.000000313 -0.000000746 0.000001918 35 1 -0.000000928 -0.000000405 0.000000962 36 1 0.000001166 0.000001417 -0.000003360 37 1 0.000000179 -0.000000001 -0.000000327 38 1 0.000000331 0.000000676 -0.000000577 39 1 -0.000000037 0.000000790 0.000000325 40 1 -0.000000683 -0.000000373 0.000000489 41 1 -0.000000298 -0.000000496 -0.000000393 42 1 -0.000001422 -0.000000340 -0.000002916 43 1 0.000000917 -0.000000261 -0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022022 RMS 0.000005709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014618 RMS 0.000003432 Search for a local minimum. Step number 19 out of a maximum of 200 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 2 3 1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.23D-08 DEPred=-1.75D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.75D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 -1 -1 0 Eigenvalues --- 0.00076 0.00190 0.00555 0.00744 0.01035 Eigenvalues --- 0.01101 0.01290 0.01495 0.01515 0.01580 Eigenvalues --- 0.01755 0.01774 0.01957 0.01987 0.02041 Eigenvalues --- 0.02047 0.02051 0.02113 0.02118 0.02154 Eigenvalues --- 0.02158 0.02166 0.02187 0.02192 0.02215 Eigenvalues --- 0.02256 0.02283 0.02333 0.02353 0.02419 Eigenvalues --- 0.02467 0.02576 0.03678 0.04116 0.05184 Eigenvalues --- 0.05355 0.05495 0.06478 0.06855 0.07895 Eigenvalues --- 0.08074 0.08789 0.09474 0.12828 0.15211 Eigenvalues --- 0.15885 0.15921 0.15976 0.15986 0.16000 Eigenvalues --- 0.16004 0.16007 0.16028 0.16050 0.16106 Eigenvalues --- 0.17181 0.19492 0.22032 0.22257 0.22952 Eigenvalues --- 0.23074 0.23264 0.23481 0.23692 0.23790 Eigenvalues --- 0.23942 0.24293 0.24822 0.24860 0.24945 Eigenvalues --- 0.24976 0.25000 0.25162 0.25523 0.25842 Eigenvalues --- 0.26443 0.26512 0.29329 0.31751 0.33749 Eigenvalues --- 0.34625 0.34827 0.35142 0.35223 0.35380 Eigenvalues --- 0.35517 0.35543 0.35587 0.35689 0.35825 Eigenvalues --- 0.35898 0.36031 0.36078 0.36308 0.38757 Eigenvalues --- 0.39481 0.40109 0.41047 0.41457 0.42171 Eigenvalues --- 0.43541 0.43798 0.45038 0.45165 0.45212 Eigenvalues --- 0.45929 0.46372 0.46489 0.46868 0.47920 Eigenvalues --- 0.49461 0.49656 0.50301 0.51896 0.52190 Eigenvalues --- 0.53736 0.53816 0.53962 0.54628 0.54792 Eigenvalues --- 0.57917 0.61768 1.30729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.50460569D-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: 1.36394 -0.32375 -0.04019 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031710 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39186 0.00000 0.00000 0.00001 0.00001 3.39188 R2 3.22427 0.00001 0.00001 0.00002 0.00003 3.22430 R3 2.56079 -0.00000 -0.00000 -0.00000 -0.00001 2.56078 R4 2.59385 -0.00001 -0.00001 -0.00002 -0.00003 2.59381 R5 1.82328 0.00000 -0.00001 0.00000 -0.00000 1.82328 R6 2.69323 -0.00001 -0.00002 -0.00002 -0.00004 2.69319 R7 2.57939 0.00001 0.00002 0.00002 0.00004 2.57942 R8 2.49086 0.00000 -0.00000 0.00000 0.00000 2.49086 R9 2.57342 0.00001 0.00003 0.00002 0.00005 2.57347 R10 2.49506 -0.00001 -0.00001 -0.00001 -0.00002 2.49504 R11 2.56059 -0.00001 -0.00001 -0.00002 -0.00003 2.56055 R12 2.73133 0.00001 0.00000 0.00002 0.00002 2.73135 R13 2.53302 -0.00000 -0.00001 -0.00001 -0.00001 2.53301 R14 2.54233 0.00001 0.00001 0.00002 0.00003 2.54236 R15 2.18354 0.00000 -0.00000 0.00000 -0.00000 2.18353 R16 2.03909 0.00000 -0.00000 -0.00000 -0.00000 2.03909 R17 2.03716 0.00000 -0.00000 0.00000 0.00000 2.03716 R18 2.94245 -0.00000 -0.00003 -0.00001 -0.00004 2.94241 R19 2.05332 -0.00000 -0.00000 -0.00000 -0.00000 2.05332 R20 2.06273 0.00000 0.00000 -0.00000 0.00000 2.06273 R21 2.97397 -0.00001 0.00002 -0.00001 0.00001 2.97398 R22 2.79515 0.00001 0.00001 0.00002 0.00003 2.79518 R23 2.64361 0.00000 0.00000 0.00000 0.00001 2.64362 R24 2.63758 -0.00000 0.00000 0.00000 0.00001 2.63758 R25 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R26 2.04232 0.00000 -0.00000 0.00000 -0.00000 2.04231 R27 2.64036 0.00001 -0.00000 0.00001 0.00001 2.64037 R28 2.59365 -0.00000 0.00000 -0.00000 -0.00000 2.59365 R29 2.05206 -0.00000 -0.00000 -0.00000 -0.00000 2.05206 R30 2.56916 -0.00000 0.00000 -0.00000 0.00000 2.56916 R31 2.61692 0.00001 0.00000 0.00001 0.00002 2.61694 R32 2.04513 0.00000 -0.00000 -0.00000 -0.00000 2.04513 R33 2.64104 -0.00001 -0.00001 -0.00002 -0.00003 2.64102 R34 2.03911 -0.00000 -0.00000 -0.00000 -0.00000 2.03910 R35 2.78668 -0.00000 -0.00001 -0.00000 -0.00001 2.78668 R36 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R37 2.65176 -0.00000 -0.00000 -0.00000 -0.00000 2.65176 R38 2.62077 -0.00000 0.00000 -0.00000 0.00000 2.62077 R39 2.04665 -0.00000 -0.00000 -0.00000 -0.00000 2.04665 R40 2.64998 0.00000 -0.00000 0.00000 0.00000 2.64998 R41 2.04615 -0.00000 -0.00000 -0.00000 -0.00000 2.04615 R42 2.65050 -0.00000 0.00000 -0.00000 -0.00000 2.65050 R43 2.70221 0.00000 -0.00000 0.00000 0.00000 2.70221 R44 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R45 2.04638 -0.00000 -0.00000 -0.00000 -0.00000 2.04637 R46 2.04462 -0.00000 -0.00000 -0.00000 -0.00000 2.04462 A1 1.54834 0.00000 -0.00000 0.00001 0.00000 1.54834 A2 1.90868 0.00000 0.00001 0.00002 0.00002 1.90870 A3 1.79499 -0.00000 -0.00001 -0.00002 -0.00003 1.79497 A4 1.78869 -0.00000 -0.00000 -0.00001 -0.00002 1.78867 A5 1.90967 0.00000 -0.00001 0.00000 -0.00001 1.90967 A6 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A7 2.25962 -0.00000 0.00001 0.00001 0.00002 2.25964 A8 1.97062 0.00000 -0.00001 0.00001 0.00001 1.97063 A9 2.00692 0.00000 0.00001 0.00002 0.00002 2.00694 A10 2.15235 -0.00000 -0.00001 -0.00002 -0.00003 2.15232 A11 2.12391 0.00000 0.00000 0.00000 0.00001 2.12392 A12 1.92440 0.00000 0.00001 0.00001 0.00003 1.92443 A13 2.21821 0.00000 -0.00000 0.00001 0.00000 2.21821 A14 2.14055 -0.00001 -0.00001 -0.00002 -0.00003 2.14052 A15 1.95100 -0.00000 -0.00001 -0.00001 -0.00002 1.95099 A16 1.87983 -0.00000 0.00001 -0.00001 -0.00001 1.87982 A17 1.91328 0.00000 -0.00001 -0.00001 -0.00002 1.91326 A18 1.92192 0.00000 0.00002 0.00001 0.00003 1.92196 A19 1.87982 0.00000 -0.00000 0.00002 0.00002 1.87983 A20 1.91819 0.00000 -0.00001 0.00001 -0.00001 1.91818 A21 1.82276 -0.00000 0.00001 0.00002 0.00004 1.82280 A22 1.94629 -0.00000 0.00002 -0.00005 -0.00002 1.94627 A23 1.94928 0.00001 -0.00000 0.00008 0.00008 1.94937 A24 1.91223 0.00000 0.00001 -0.00001 -0.00000 1.91223 A25 1.95128 0.00000 0.00001 0.00003 0.00004 1.95132 A26 1.88246 -0.00001 -0.00005 -0.00008 -0.00013 1.88233 A27 2.09395 0.00000 -0.00001 -0.00001 -0.00002 2.09393 A28 2.11895 -0.00001 0.00002 0.00000 0.00002 2.11897 A29 2.06601 0.00000 -0.00001 0.00001 0.00000 2.06601 A30 2.08348 -0.00000 0.00001 -0.00000 0.00001 2.08348 A31 2.13384 -0.00000 0.00000 -0.00001 -0.00001 2.13383 A32 2.06340 0.00000 -0.00001 0.00001 -0.00000 2.06340 A33 2.06589 -0.00000 -0.00000 -0.00000 -0.00001 2.06589 A34 2.08690 0.00000 0.00001 0.00000 0.00001 2.08691 A35 2.12911 -0.00000 -0.00000 -0.00000 -0.00001 2.12911 A36 2.03596 -0.00000 -0.00000 -0.00001 -0.00001 2.03596 A37 2.08565 0.00000 0.00001 0.00001 0.00001 2.08566 A38 2.15953 0.00000 -0.00001 -0.00000 -0.00001 2.15952 A39 2.14718 0.00000 0.00000 0.00001 0.00002 2.14719 A40 2.06985 -0.00000 0.00001 0.00000 0.00001 2.06986 A41 2.11080 0.00001 -0.00000 0.00002 0.00001 2.11082 A42 2.10075 -0.00000 -0.00000 -0.00002 -0.00002 2.10074 A43 2.23783 0.00001 -0.00001 0.00005 0.00004 2.23787 A44 2.04332 -0.00001 -0.00000 -0.00004 -0.00004 2.04327 A45 2.00203 -0.00000 0.00001 -0.00001 0.00000 2.00203 A46 1.95647 -0.00000 0.00001 -0.00001 -0.00000 1.95647 A47 2.19529 0.00001 0.00000 0.00004 0.00004 2.19532 A48 2.13026 -0.00001 -0.00001 -0.00003 -0.00003 2.13023 A49 1.94964 -0.00000 -0.00000 -0.00000 -0.00000 1.94963 A50 2.10298 -0.00000 0.00000 -0.00000 0.00000 2.10298 A51 2.23036 0.00000 -0.00000 0.00001 0.00001 2.23037 A52 1.99957 -0.00000 0.00000 -0.00000 0.00000 1.99958 A53 2.09697 -0.00000 0.00000 -0.00001 -0.00001 2.09696 A54 2.18648 0.00000 -0.00001 0.00001 0.00000 2.18648 A55 2.12214 0.00000 -0.00001 -0.00000 -0.00001 2.12213 A56 2.08707 -0.00000 0.00001 -0.00000 0.00001 2.08708 A57 2.07397 0.00000 0.00001 0.00000 0.00001 2.07398 A58 2.10929 -0.00000 -0.00000 -0.00000 -0.00000 2.10929 A59 2.10386 -0.00000 -0.00001 -0.00000 -0.00001 2.10384 A60 2.06993 0.00000 0.00001 0.00000 0.00002 2.06994 A61 2.09255 -0.00000 -0.00000 -0.00000 -0.00001 2.09254 A62 2.10077 0.00000 0.00000 0.00000 0.00001 2.10077 A63 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A64 2.08884 0.00000 0.00000 0.00000 0.00001 2.08885 A65 2.09544 -0.00000 -0.00000 -0.00000 -0.00000 2.09544 A66 2.09890 -0.00000 -0.00000 -0.00000 -0.00001 2.09889 A67 2.09493 -0.00000 -0.00000 -0.00000 -0.00000 2.09493 A68 2.08893 -0.00000 -0.00000 -0.00000 -0.00000 2.08893 A69 2.09932 0.00000 0.00000 0.00000 0.00000 2.09933 A70 2.10676 0.00000 -0.00000 -0.00000 -0.00000 2.10675 A71 2.07792 -0.00000 0.00000 -0.00000 0.00000 2.07793 A72 2.09850 0.00000 0.00000 0.00000 0.00000 2.09851 A73 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 A74 3.14100 -0.00000 0.00002 -0.00004 -0.00001 3.14099 D1 -0.00755 0.00000 -0.00001 0.00014 0.00012 -0.00742 D2 3.08269 0.00000 0.00002 0.00009 0.00010 3.08279 D3 -0.00165 -0.00000 0.00001 -0.00014 -0.00013 -0.00179 D4 3.11957 -0.00000 -0.00003 -0.00005 -0.00007 3.11950 D5 -2.87840 0.00000 0.00005 0.00009 0.00013 -2.87827 D6 -0.81477 0.00000 0.00008 0.00006 0.00014 -0.81462 D7 1.29292 -0.00000 0.00003 -0.00001 0.00002 1.29294 D8 0.00351 0.00000 -0.00000 0.00005 0.00005 0.00356 D9 3.13928 -0.00000 0.00000 0.00000 0.00001 3.13928 D10 -0.01059 -0.00000 0.00001 -0.00003 -0.00002 -0.01061 D11 3.12383 -0.00000 -0.00006 -0.00007 -0.00014 3.12369 D12 -0.01118 0.00000 0.00001 0.00004 0.00005 -0.01112 D13 -3.04958 -0.00000 -0.00004 -0.00006 -0.00010 -3.04968 D14 0.00478 -0.00000 -0.00001 -0.00006 -0.00007 0.00471 D15 -3.13110 0.00000 -0.00001 -0.00001 -0.00002 -3.13112 D16 0.01438 0.00000 -0.00002 -0.00001 -0.00002 0.01436 D17 -3.12041 0.00000 0.00005 0.00004 0.00009 -3.12032 D18 3.04110 0.00000 0.00004 0.00010 0.00014 3.04124 D19 -0.09369 0.00000 0.00011 0.00015 0.00026 -0.09343 D20 1.73731 -0.00000 0.00003 0.00007 0.00010 1.73741 D21 -0.37616 0.00000 0.00000 0.00007 0.00008 -0.37608 D22 -2.46277 0.00000 0.00002 0.00008 0.00010 -2.46267 D23 -1.27810 -0.00000 -0.00003 -0.00005 -0.00008 -1.27819 D24 2.89162 -0.00000 -0.00006 -0.00005 -0.00011 2.89151 D25 0.80501 -0.00000 -0.00004 -0.00004 -0.00009 0.80492 D26 0.01509 -0.00000 0.00001 -0.00009 -0.00008 0.01501 D27 -3.07735 -0.00000 -0.00001 -0.00005 -0.00006 -3.07741 D28 -0.01681 -0.00000 -0.00001 -0.00002 -0.00003 -0.01684 D29 -3.13991 -0.00000 0.00001 0.00002 0.00003 -3.13989 D30 1.17480 -0.00000 0.00001 0.00003 0.00004 1.17484 D31 -0.91196 -0.00000 -0.00003 0.00008 0.00005 -0.91191 D32 -2.99785 0.00001 0.00002 0.00016 0.00018 -2.99766 D33 -3.01952 -0.00001 0.00003 0.00001 0.00004 -3.01948 D34 1.17691 -0.00000 -0.00001 0.00006 0.00005 1.17696 D35 -0.90897 0.00001 0.00004 0.00014 0.00018 -0.90879 D36 -0.92796 -0.00000 0.00002 0.00004 0.00006 -0.92790 D37 -3.01471 -0.00000 -0.00002 0.00008 0.00007 -3.01465 D38 1.18258 0.00001 0.00003 0.00017 0.00020 1.18279 D39 -0.08906 0.00000 -0.00007 0.00005 -0.00002 -0.08908 D40 -3.12988 0.00000 -0.00006 0.00007 0.00000 -3.12987 D41 1.92011 -0.00000 -0.00003 0.00004 0.00001 1.92012 D42 -1.12071 0.00000 -0.00003 0.00006 0.00004 -1.12067 D43 -2.23540 -0.00000 -0.00004 0.00002 -0.00002 -2.23542 D44 1.00697 -0.00000 -0.00004 0.00004 0.00001 1.00698 D45 0.16592 0.00000 -0.00016 0.00009 -0.00007 0.16585 D46 -2.98191 0.00000 -0.00013 0.00009 -0.00004 -2.98195 D47 -1.86941 -0.00000 -0.00018 -0.00002 -0.00020 -1.86961 D48 1.26594 -0.00000 -0.00015 -0.00002 -0.00017 1.26577 D49 2.31043 0.00000 -0.00017 0.00003 -0.00014 2.31029 D50 -0.83740 0.00000 -0.00014 0.00003 -0.00011 -0.83751 D51 -3.07057 0.00000 -0.00000 0.00002 0.00002 -3.07055 D52 -0.00580 0.00000 -0.00005 0.00003 -0.00003 -0.00582 D53 -0.02672 0.00000 -0.00001 0.00000 -0.00000 -0.02673 D54 3.03805 0.00000 -0.00006 0.00001 -0.00005 3.03800 D55 0.03511 -0.00000 0.00005 -0.00006 -0.00002 0.03510 D56 3.11331 0.00000 0.00003 0.00002 0.00005 3.11336 D57 -3.00727 -0.00000 0.00005 -0.00004 0.00001 -3.00726 D58 0.07092 0.00000 0.00004 0.00005 0.00008 0.07101 D59 -3.13751 -0.00000 -0.00002 -0.00000 -0.00002 -3.13753 D60 -0.05054 -0.00000 -0.00002 -0.00005 -0.00007 -0.05061 D61 0.07781 -0.00000 0.00003 -0.00001 0.00002 0.07783 D62 -3.11841 -0.00000 0.00003 -0.00005 -0.00002 -3.11844 D63 -3.11539 -0.00000 0.00002 -0.00000 0.00001 -3.11537 D64 0.09223 0.00000 0.00005 0.00002 0.00007 0.09231 D65 0.08147 0.00000 0.00002 0.00004 0.00006 0.08153 D66 -2.99409 0.00000 0.00006 0.00006 0.00012 -2.99397 D67 -0.03638 0.00000 0.00001 0.00001 0.00002 -0.03636 D68 3.03611 -0.00000 -0.00002 -0.00002 -0.00004 3.03607 D69 3.03732 0.00000 -0.00006 0.00004 -0.00002 3.03730 D70 -0.03936 -0.00000 -0.00004 -0.00005 -0.00009 -0.03946 D71 0.05542 0.00000 -0.00002 0.00009 0.00007 0.05549 D72 3.14087 0.00000 0.00001 0.00004 0.00005 3.14091 D73 -3.08006 0.00000 -0.00005 0.00009 0.00004 -3.08002 D74 0.00539 0.00000 -0.00002 0.00004 0.00002 0.00540 D75 0.01073 0.00000 -0.00000 0.00013 0.00012 0.01085 D76 3.13273 0.00000 -0.00002 0.00009 0.00007 3.13280 D77 -3.10865 0.00000 0.00004 0.00002 0.00006 -3.10860 D78 0.01335 -0.00000 0.00002 -0.00002 0.00000 0.01335 D79 -2.95400 -0.00000 0.00038 -0.00004 0.00034 -2.95367 D80 0.18617 -0.00000 0.00037 -0.00004 0.00034 0.18651 D81 0.20819 0.00000 0.00039 0.00000 0.00039 0.20858 D82 -2.93482 0.00000 0.00039 0.00000 0.00039 -2.93443 D83 -3.13599 -0.00000 0.00001 -0.00000 0.00001 -3.13598 D84 0.02154 -0.00000 0.00004 -0.00000 0.00003 0.02157 D85 0.00701 -0.00000 0.00001 -0.00000 0.00001 0.00702 D86 -3.11865 -0.00000 0.00004 -0.00000 0.00003 -3.11861 D87 3.13503 0.00000 -0.00001 0.00000 -0.00001 3.13502 D88 -0.00516 0.00000 -0.00001 -0.00000 -0.00001 -0.00517 D89 -0.00794 0.00000 -0.00001 0.00000 -0.00001 -0.00795 D90 3.13506 0.00000 -0.00001 0.00000 -0.00001 3.13505 D91 -0.00137 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D92 -3.13777 0.00000 0.00001 0.00000 0.00001 -3.13776 D93 3.12459 -0.00000 -0.00003 0.00000 -0.00003 3.12456 D94 -0.01181 0.00000 -0.00002 0.00000 -0.00002 -0.01183 D95 -0.00344 0.00000 -0.00001 0.00000 -0.00001 -0.00345 D96 3.14068 0.00000 -0.00000 0.00000 -0.00000 3.14068 D97 3.13299 0.00000 -0.00002 0.00000 -0.00002 3.13298 D98 -0.00608 0.00000 -0.00001 0.00000 -0.00001 -0.00609 D99 0.00251 -0.00000 0.00001 -0.00000 0.00000 0.00252 D100 -3.13938 0.00000 0.00000 -0.00000 0.00000 -3.13938 D101 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D102 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D103 0.00324 0.00000 0.00000 -0.00000 0.00000 0.00325 D104 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D105 -3.13804 -0.00000 0.00001 -0.00000 0.00000 -3.13804 D106 0.00212 -0.00000 0.00001 -0.00000 0.00000 0.00213 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001308 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-8.499749D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7949 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7062 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3551 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3726 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9648 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4252 -DE/DX = 0.0 ! ! R7 R(6,11) 1.365 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3181 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3618 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R11 R(8,12) 1.355 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4454 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3404 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3453 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1555 -DE/DX = 0.0 ! ! R16 R(11,32) 1.079 -DE/DX = 0.0 ! ! R17 R(12,33) 1.078 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5571 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0866 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0916 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5738 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4791 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3989 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3957 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3867 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0807 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3972 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3725 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0859 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3595 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3848 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0822 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3976 -DE/DX = 0.0 ! ! R34 R(23,37) 1.079 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4746 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4028 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4033 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3869 -DE/DX = 0.0 ! ! R39 R(26,38) 1.083 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4023 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4026 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3867 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0829 -DE/DX = 0.0 ! ! R46 R(30,41) 1.082 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7136 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.359 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8456 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.4844 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4161 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.7964 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.4669 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.9083 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.9878 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.3203 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.691 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2602 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0941 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6444 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.7842 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7065 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.6228 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.1182 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7056 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.9041 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.4364 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.5143 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.6858 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.5625 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.7999 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.8568 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9747 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.4071 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3737 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.3744 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2601 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.2241 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3669 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5705 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9892 -DE/DX = 0.0 ! ! A36 A(17,18,19) 116.6521 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.4988 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.7322 -DE/DX = 0.0 ! ! A39 A(18,19,20) 123.0243 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.5937 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.9402 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.3644 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2181 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0734 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.7077 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.0975 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7807 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.0548 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7059 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.4918 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7903 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.5671 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1475 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.276 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5898 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5805 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.8296 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.8537 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5422 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.598 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8942 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.365 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.7401 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.6818 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.06 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.258 -DE/DX = 0.0 ! ! A67 A(28,29,30) 120.0309 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.6868 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2823 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7082 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0563 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2355 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9061 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.966 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4323 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6252 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0948 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.7382 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.9203 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.6828 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.0788 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2011 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.8674 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6068 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 178.982 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.6405 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -174.7279 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2738 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.3985 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.824 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -178.7865 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 174.2422 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -5.3682 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 99.5404 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.5523 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.1061 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -73.2299 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 165.6774 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.1236 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.8645 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.319 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9633 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9037 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 67.3109 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -52.2513 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.7639 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.0056 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 67.4322 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -52.0804 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -53.1682 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -172.7304 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 67.757 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.1028 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3288 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.0143 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -64.2117 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.0788 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.6952 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 9.5067 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -170.8507 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -107.1094 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 72.5332 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 132.3778 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -47.9796 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.9307 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.3322 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.531 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.0675 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.0118 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.3793 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.3039 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0636 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.7661 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.8959 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.4579 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.6719 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4985 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.2846 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.6679 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.549 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0842 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.9562 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.0259 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.2554 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.1754 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 179.9583 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.4743 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.3086 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.6148 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.4924 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.1127 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.7649 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -169.252 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 10.6667 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 11.9284 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -168.1528 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.679 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 1.234 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.4017 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -178.6853 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.6238 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.2955 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.4552 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.6255 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0787 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.7812 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.0257 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.6768 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.1972 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9475 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.5071 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.3481 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.144 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.8734 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9989 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0184 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1858 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.8958 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.7967 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.1217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.159708 5.317158 7.766359 2 9 0 -0.100125 7.472829 1.214823 3 9 0 2.966603 10.174282 4.841822 4 8 0 2.628177 5.914522 5.046941 5 1 0 1.679964 5.750357 4.977243 6 7 0 4.975113 6.105254 1.592093 7 7 0 4.868834 8.146234 2.567822 8 7 0 4.703545 7.162221 3.494580 9 7 0 1.846311 7.703426 8.784206 10 7 0 -0.069562 9.159953 16.011858 11 6 0 5.030569 7.461703 1.450446 12 6 0 4.760745 5.954023 2.883825 13 6 0 4.379165 7.484043 4.865810 14 6 0 2.858201 7.316927 5.154320 15 6 0 2.027815 8.121409 4.086620 16 6 0 1.280373 7.437166 3.122164 17 6 0 0.621907 8.155961 2.135869 18 6 0 0.631307 9.552849 2.106913 19 6 0 1.407483 10.182931 3.047287 20 6 0 2.109038 9.512043 3.999169 21 6 0 2.493433 7.829709 6.492911 22 6 0 2.157704 7.106491 7.625145 23 6 0 1.745226 5.485065 9.412921 24 6 0 1.627379 6.827888 9.781931 25 6 0 1.270872 7.313036 11.128083 26 6 0 1.253099 6.454850 12.237668 27 6 0 0.909054 6.926054 13.495824 28 6 0 0.575048 8.276955 13.668951 29 6 0 0.595476 9.144217 12.566822 30 6 0 0.941786 8.664608 11.312662 31 6 0 0.218679 8.766348 14.964423 32 1 0 5.198759 7.952479 0.504308 33 1 0 4.635989 5.025962 3.417921 34 1 0 1.251391 6.357901 3.073583 35 1 0 -0.007101 10.077371 1.402286 36 1 0 2.487975 8.903941 6.624185 37 1 0 1.588324 4.613644 10.029647 38 1 0 1.522839 5.411396 12.130785 39 1 0 0.901358 6.257439 14.347468 40 1 0 0.339557 10.187872 12.700806 41 1 0 0.960259 9.331050 10.460509 42 1 0 4.682781 8.511874 5.044742 43 1 0 4.919941 6.814558 5.537251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.257850 0.000000 3 F 5.726748 5.464228 0.000000 4 O 2.823392 4.955510 4.278102 0.000000 5 H 2.863037 4.504601 4.609218 0.964839 0.000000 6 N 6.831483 5.269785 5.581383 4.180965 4.737425 7 N 6.509057 5.193711 3.592011 4.018348 4.659874 8 N 5.303155 5.326258 3.728879 2.876410 3.651533 9 N 2.613141 7.819037 4.785663 4.216473 4.281953 10 N 9.366161 14.892936 11.619675 11.749043 11.681135 11 C 7.261658 5.136113 4.808271 4.593478 5.156894 12 C 5.568673 5.359142 4.986309 3.037841 3.730293 13 C 4.246712 5.778742 3.038633 2.358424 3.209948 14 C 3.362992 4.929060 2.876436 1.425195 1.968182 15 C 4.628358 3.632630 2.380324 2.480524 2.556579 16 C 5.180367 2.354782 3.645874 2.799962 2.538960 17 C 6.490458 1.355110 4.110158 4.186109 3.870378 18 C 7.232317 2.378507 3.649591 5.086126 4.878260 19 C 6.819914 3.602146 2.377243 4.869088 4.842178 20 C 5.638381 4.097728 1.372604 3.782788 3.910373 21 C 2.836539 5.891699 2.906373 2.403524 2.698645 22 C 1.794897 6.806189 4.220491 2.879109 3.013091 23 C 1.706211 8.635122 6.661490 4.475021 4.444083 24 C 2.574531 8.763307 6.115272 4.925034 4.924314 25 C 4.009333 10.008891 7.111914 6.385798 6.359415 26 C 4.702009 11.152157 8.453923 7.340937 7.307004 27 C 6.081073 12.334520 9.469754 8.681141 8.633817 28 C 6.790592 12.498311 9.340107 9.172540 9.118680 29 C 6.335428 11.495446 8.146097 8.432758 8.384278 30 C 5.026432 10.221167 6.946278 7.047421 7.012510 31 C 8.214416 13.813990 10.583025 10.596935 10.534483 32 H 8.301695 5.367781 5.360314 5.603274 6.102328 33 H 5.012551 5.768152 5.596386 2.733963 3.419695 34 H 4.891864 2.554339 4.542399 2.446685 2.043699 35 H 8.237482 2.612935 4.547826 6.128418 5.860850 36 H 3.778536 6.165025 2.240462 3.382895 3.648341 37 H 2.438009 9.419497 7.728769 5.253659 5.179508 38 H 4.411655 11.226832 8.826014 7.187194 7.163292 39 H 6.765986 13.226734 10.486381 9.465690 9.416181 40 H 7.168373 11.810698 8.286446 9.059854 9.007867 41 H 4.980808 9.490000 6.025454 6.615235 6.588288 42 H 4.896867 6.214828 2.397925 3.311743 4.080128 43 H 3.850976 6.657159 3.948024 2.510509 3.455949 6 7 8 9 10 6 N 0.000000 7 N 2.264716 0.000000 8 N 2.193260 1.361794 0.000000 9 N 8.004377 6.926410 6.036293 0.000000 10 N 15.579138 14.358185 13.544582 7.617807 0.000000 11 C 1.364952 1.320329 2.091679 7.998873 15.521923 12 C 1.318104 2.217505 1.355004 6.809466 14.351135 13 C 3.601866 2.441111 1.445359 4.670900 12.117517 14 C 4.317283 3.379404 2.486758 3.788057 11.395379 15 C 4.355928 3.221607 2.903461 4.719637 12.152731 16 C 4.214999 3.699612 3.454331 5.696481 13.074193 17 C 4.842674 4.268849 4.415132 6.775274 13.929436 18 C 5.569524 4.488612 4.921773 7.034404 13.928140 19 C 5.610082 4.044623 4.493193 6.265201 13.088477 20 C 5.061088 3.395683 3.536628 5.122177 12.213720 21 C 5.757647 4.598809 3.784194 2.384271 9.947303 22 C 6.733349 5.831622 4.852420 1.340418 8.917083 23 C 8.484230 7.980860 6.825779 2.307948 7.768155 24 C 8.877104 8.018007 7.007521 1.345345 6.865138 25 C 10.301226 9.322963 8.371163 2.444851 5.390651 26 C 11.282903 10.461370 9.425897 3.719845 4.828200 27 C 12.605767 11.687169 10.699477 4.866426 3.504058 28 C 13.035619 11.903309 11.036528 5.079939 2.585424 29 C 12.200869 10.919596 10.154315 4.236585 3.508674 30 C 10.830858 9.600138 8.805135 2.852214 4.832249 31 C 14.440371 13.254592 12.419522 6.478740 1.155477 32 H 2.155350 2.098686 3.132327 8.936311 16.422464 33 H 2.147912 3.242373 2.138702 6.614237 14.065537 34 H 4.015563 4.066919 3.569530 5.897083 13.303961 35 H 6.374653 5.372384 5.921654 7.972672 14.638482 36 H 6.272197 4.764105 4.211504 2.553167 9.733188 37 H 9.213445 8.883680 7.675086 3.341322 7.694436 38 H 11.111421 10.494060 9.368368 4.069107 5.625846 39 H 13.390976 12.572529 11.535182 5.825264 3.483887 40 H 12.710612 11.285390 10.627961 4.876734 3.490996 41 H 10.255419 8.886803 8.200010 2.498847 5.648653 42 H 4.218776 2.510666 2.055479 4.762640 11.970062 43 H 4.008794 3.254763 2.083314 4.558509 11.836951 11 12 13 14 15 11 C 0.000000 12 C 2.097732 0.000000 13 C 3.477002 2.532751 0.000000 14 C 4.296373 3.260725 1.557080 0.000000 15 C 4.049834 3.689604 2.557776 1.573758 0.000000 16 C 4.105997 3.790714 3.555982 2.575588 1.398939 17 C 4.515318 4.747415 4.692658 3.849160 2.404828 18 C 4.915012 5.532395 5.092927 4.386923 2.813982 19 C 4.804345 5.399513 4.407029 3.841633 2.390585 20 C 4.385798 4.575483 3.165015 2.591168 1.395747 21 C 5.656761 4.656651 2.514543 1.479131 2.468223 22 C 6.819563 5.530291 3.562494 2.576811 3.683489 23 C 8.837510 7.207105 5.622256 4.767611 5.949760 24 C 9.022032 7.626630 5.671958 4.813405 5.854068 25 C 10.383357 9.055049 6.993340 6.181058 7.128018 26 C 11.473762 10.002439 8.073155 7.313915 8.355669 27 C 12.742250 11.331146 9.318270 8.575118 9.550582 28 C 13.031047 11.799788 9.622646 8.867547 9.693080 29 C 12.086138 11.013048 8.739454 7.962669 8.660922 30 C 10.743763 9.642458 7.400757 6.588936 7.327361 31 C 14.404304 13.209102 10.997087 10.261872 11.046064 32 H 1.079039 3.138118 4.462496 5.244497 4.787106 33 H 3.155866 1.078017 2.864351 3.379960 4.102623 34 H 4.258537 3.537611 3.776671 2.798399 2.176933 35 H 5.676456 6.475285 6.161224 5.468799 3.895166 36 H 5.942425 5.278048 2.946963 2.194581 2.695059 37 H 9.672807 7.932442 6.534003 5.717442 6.914994 38 H 11.427055 9.812479 8.076777 7.354272 8.503398 39 H 13.595360 12.099670 10.173570 9.458632 10.489437 40 H 12.490324 11.569161 9.220428 8.457858 9.018021 41 H 10.061964 9.124370 6.811828 5.984523 6.574905 42 H 3.760689 3.349364 1.086571 2.183804 2.849440 43 H 4.139204 2.794017 1.091550 2.156336 3.489496 16 17 18 19 20 16 C 0.000000 17 C 1.386731 0.000000 18 C 2.434776 1.397219 0.000000 19 C 2.749724 2.357206 1.372500 0.000000 20 C 2.400195 2.742701 2.401248 1.359540 0.000000 21 C 3.603822 4.753195 5.066922 4.311526 3.032615 22 C 4.599553 5.795878 6.226189 5.566336 4.351637 23 C 6.603060 7.832689 8.435960 7.918668 6.757042 24 C 6.696576 7.825408 8.205088 7.527290 6.393513 25 C 8.006887 9.054921 9.317045 8.576376 7.507301 26 C 9.168321 10.263456 10.612089 9.918948 8.829039 27 C 10.392878 11.429948 11.691214 10.955711 9.915329 28 C 10.603652 11.533812 11.632360 10.823374 9.868295 29 C 9.622092 10.477697 10.467949 9.610402 8.708090 30 C 8.288878 9.196444 9.253712 8.416567 7.454381 31 C 11.963821 12.849396 12.888150 12.059771 11.151964 32 H 4.740514 4.863227 5.098152 5.080889 4.918605 33 H 4.142648 5.249134 6.184571 6.095485 5.181530 34 H 1.080747 2.123341 3.395091 3.828304 3.397187 35 H 3.403858 2.150723 1.085904 2.172147 3.397271 36 H 3.984203 4.917994 4.926869 3.949363 2.721045 37 H 7.468630 8.705958 9.385166 8.933253 7.786663 38 H 9.236763 10.403974 10.882301 10.261130 9.125903 39 H 11.293487 12.361457 12.679268 11.973292 10.915045 40 H 10.010090 10.762262 10.616918 9.712411 8.905408 41 H 7.585550 8.413973 8.363012 7.475397 6.565162 42 H 4.053108 5.007886 5.111645 4.184475 2.952578 43 H 4.412113 5.642859 6.136598 5.466554 4.188471 21 22 23 24 25 21 C 0.000000 22 C 1.384815 0.000000 23 C 3.818851 2.448530 0.000000 24 C 3.545610 2.238435 1.397580 0.000000 25 C 4.821456 3.619352 2.551131 1.474650 0.000000 26 C 6.035802 4.745347 3.026858 2.511949 1.402846 27 C 7.236549 6.004711 4.409731 3.783996 2.426285 28 C 7.441491 6.356287 5.222812 4.279734 2.805231 29 C 6.497890 5.568937 4.965723 3.766407 2.424738 30 C 5.131732 4.183775 3.789990 2.487311 1.403251 31 C 8.821469 7.770454 6.626941 5.709666 4.235177 32 H 6.572460 7.789097 9.868050 10.004687 11.344682 33 H 4.680503 5.307657 6.671379 7.266312 8.717874 34 H 3.924371 4.700905 6.418171 6.735294 8.110958 35 H 6.100747 7.227481 9.398414 9.135049 10.191462 36 H 1.082237 2.083705 4.474085 3.875820 4.929242 37 H 4.865265 3.510001 1.079048 2.228400 2.931561 38 H 6.210952 4.855636 2.727943 2.744903 2.164516 39 H 8.167056 6.891221 5.065415 4.657966 3.408117 40 H 6.981267 6.209904 5.907833 4.633337 3.406683 41 H 4.510707 3.797608 4.062661 2.677935 2.148143 42 H 2.712156 3.874222 6.072214 5.883218 7.077103 43 H 2.798528 3.474836 5.183356 5.372006 6.694893 26 27 28 29 30 26 C 0.000000 27 C 1.386851 0.000000 28 C 2.414206 1.402308 0.000000 29 C 2.788101 2.425205 1.402586 0.000000 30 C 2.415695 2.791028 2.415961 1.386677 0.000000 31 C 3.721322 2.453586 1.429948 2.456268 3.724056 32 H 12.469278 13.719862 13.956784 12.965906 11.638276 33 H 9.553722 10.911669 11.495382 10.816106 9.445306 34 H 9.164599 10.443328 10.788978 9.915411 8.561494 35 H 11.494184 12.530914 12.411747 11.219659 10.055438 36 H 6.247733 7.322872 7.326741 6.241332 4.942651 37 H 2.894438 4.221733 5.262234 5.286690 4.298191 38 H 1.083041 2.129378 3.387579 3.870927 3.404458 39 H 2.148010 1.082776 2.155298 3.405547 3.873776 40 H 3.870983 3.405266 2.155078 1.082895 2.147081 41 H 3.393609 3.872953 3.399059 2.145817 1.081967 42 H 8.229961 9.390241 9.555399 8.584149 7.301041 43 H 7.646615 8.912830 9.334948 8.575732 7.252846 31 32 33 34 35 31 C 0.000000 32 H 15.315303 0.000000 33 H 12.916068 4.167776 0.000000 34 H 12.176173 4.972481 3.653510 0.000000 35 H 13.627227 5.694078 7.151070 4.267493 0.000000 36 H 8.644548 6.760660 5.471089 4.540731 5.905131 37 H 6.593398 10.719849 7.291995 7.179331 10.335814 38 H 4.581052 12.455700 9.260360 9.110569 11.798845 39 H 2.672323 14.593625 11.615464 11.279765 13.527561 40 H 2.675687 13.317786 11.457600 10.401132 11.304377 41 H 4.599356 10.908313 9.035641 7.968127 9.140251 42 H 10.880856 4.603771 3.847119 4.505498 6.141113 43 H 10.713679 5.167506 2.787699 4.442573 7.212463 36 37 38 39 40 36 H 0.000000 37 H 5.550963 0.000000 38 H 6.591814 2.248439 0.000000 39 H 8.316876 4.670927 2.452694 0.000000 40 H 6.571873 6.306070 4.953766 4.298304 0.000000 41 H 4.151352 4.778496 4.297674 4.955704 2.477569 42 H 2.732312 7.044228 8.355250 10.291858 8.960351 43 H 3.385470 6.010434 7.548766 9.699449 9.147442 41 42 43 41 H 0.000000 42 H 6.622594 0.000000 43 H 6.800756 1.783169 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): 0.3306575 0.0573582 0.0543093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93834 -24.70104 -24.69763 -19.18437 -14.41400 Alpha occ. eigenvalues -- -14.36308 -14.34694 -14.33173 -14.31404 -10.30594 Alpha occ. eigenvalues -- -10.29123 -10.27935 -10.27382 -10.27071 -10.26381 Alpha occ. eigenvalues -- -10.25368 -10.24838 -10.24807 -10.24709 -10.23779 Alpha occ. eigenvalues -- -10.23170 -10.22778 -10.22682 -10.22507 -10.22492 Alpha occ. eigenvalues -- -10.22458 -10.21766 -10.20700 -10.20173 -10.19308 Alpha occ. eigenvalues -- -8.02375 -5.98626 -5.98263 -5.98032 -1.23944 Alpha occ. eigenvalues -- -1.23264 -1.09950 -1.08894 -1.01885 -0.93413 Alpha occ. eigenvalues -- -0.92306 -0.90964 -0.89432 -0.86557 -0.85578 Alpha occ. eigenvalues -- -0.85367 -0.82781 -0.79853 -0.79567 -0.77148 Alpha occ. eigenvalues -- -0.76405 -0.73958 -0.69307 -0.68418 -0.65844 Alpha occ. eigenvalues -- -0.65037 -0.63753 -0.63243 -0.62384 -0.61029 Alpha occ. eigenvalues -- -0.60041 -0.59314 -0.57374 -0.56580 -0.55484 Alpha occ. eigenvalues -- -0.54676 -0.53878 -0.52712 -0.52242 -0.51437 Alpha occ. eigenvalues -- -0.50413 -0.48923 -0.48584 -0.48303 -0.47798 Alpha occ. eigenvalues -- -0.47302 -0.46957 -0.46455 -0.45727 -0.45400 Alpha occ. eigenvalues -- -0.44931 -0.44612 -0.44136 -0.43574 -0.43150 Alpha occ. eigenvalues -- -0.42670 -0.41149 -0.40890 -0.40045 -0.39757 Alpha occ. eigenvalues -- -0.38753 -0.38189 -0.38160 -0.37280 -0.35624 Alpha occ. eigenvalues -- -0.34979 -0.34435 -0.34044 -0.33512 -0.32787 Alpha occ. eigenvalues -- -0.30479 -0.30364 -0.28963 -0.28548 -0.27966 Alpha occ. eigenvalues -- -0.27778 -0.25906 -0.21066 Alpha virt. eigenvalues -- -0.17982 -0.10012 -0.05886 -0.04586 -0.03796 Alpha virt. eigenvalues -- -0.03382 -0.02796 -0.02148 -0.01999 -0.01534 Alpha virt. eigenvalues -- -0.00852 -0.00454 0.00271 0.00666 0.00914 Alpha virt. eigenvalues -- 0.00941 0.01348 0.01496 0.02140 0.02382 Alpha virt. eigenvalues -- 0.02557 0.02688 0.03069 0.03399 0.03724 Alpha virt. eigenvalues -- 0.04097 0.04349 0.04444 0.05260 0.05664 Alpha virt. eigenvalues -- 0.05956 0.06062 0.06468 0.06653 0.06937 Alpha virt. eigenvalues -- 0.07216 0.07357 0.07645 0.07796 0.08231 Alpha virt. eigenvalues -- 0.08459 0.08612 0.08795 0.08974 0.09183 Alpha virt. eigenvalues -- 0.09578 0.09791 0.09934 0.10345 0.10414 Alpha virt. eigenvalues -- 0.10875 0.11330 0.11468 0.11634 0.11682 Alpha virt. eigenvalues -- 0.11824 0.11949 0.12253 0.12484 0.12695 Alpha virt. eigenvalues -- 0.12742 0.12939 0.13026 0.13248 0.13648 Alpha virt. eigenvalues -- 0.13698 0.13747 0.14075 0.14223 0.14389 Alpha virt. eigenvalues -- 0.14618 0.14824 0.15102 0.15207 0.15571 Alpha virt. eigenvalues -- 0.15805 0.16088 0.16361 0.16530 0.16979 Alpha virt. eigenvalues -- 0.17376 0.17585 0.17882 0.17994 0.18109 Alpha virt. eigenvalues -- 0.18501 0.18623 0.18734 0.19041 0.19234 Alpha virt. eigenvalues -- 0.19514 0.19646 0.19984 0.20384 0.20517 Alpha virt. eigenvalues -- 0.20919 0.21166 0.21505 0.21575 0.21932 Alpha virt. eigenvalues -- 0.22386 0.22529 0.22627 0.23053 0.23269 Alpha virt. eigenvalues -- 0.23328 0.23712 0.23875 0.24114 0.24390 Alpha virt. eigenvalues -- 0.24716 0.24757 0.24951 0.25028 0.25522 Alpha virt. eigenvalues -- 0.25708 0.25893 0.26291 0.26513 0.26702 Alpha virt. eigenvalues -- 0.26917 0.26951 0.27203 0.27586 0.27753 Alpha virt. eigenvalues -- 0.27878 0.28029 0.28618 0.28782 0.28829 Alpha virt. eigenvalues -- 0.29062 0.29381 0.29437 0.29830 0.29975 Alpha virt. eigenvalues -- 0.30205 0.30631 0.30761 0.30878 0.31233 Alpha virt. eigenvalues -- 0.31504 0.31961 0.32304 0.32523 0.32956 Alpha virt. eigenvalues -- 0.33487 0.33721 0.34297 0.34421 0.34630 Alpha virt. eigenvalues -- 0.34932 0.35383 0.35793 0.36081 0.36284 Alpha virt. eigenvalues -- 0.36636 0.37100 0.37301 0.37471 0.38061 Alpha virt. eigenvalues -- 0.38421 0.38840 0.39521 0.39610 0.40627 Alpha virt. eigenvalues -- 0.40841 0.41346 0.41624 0.41860 0.42338 Alpha virt. eigenvalues -- 0.42762 0.43420 0.43682 0.43888 0.44743 Alpha virt. eigenvalues -- 0.45246 0.45469 0.46462 0.47462 0.47661 Alpha virt. eigenvalues -- 0.48567 0.49064 0.49472 0.49597 0.50071 Alpha virt. eigenvalues -- 0.51417 0.51506 0.51943 0.52410 0.53120 Alpha virt. eigenvalues -- 0.53238 0.54102 0.54961 0.55659 0.56045 Alpha virt. eigenvalues -- 0.56751 0.56880 0.57691 0.58422 0.58891 Alpha virt. eigenvalues -- 0.59233 0.59926 0.60057 0.60152 0.60613 Alpha virt. eigenvalues -- 0.61138 0.61315 0.61502 0.61966 0.62475 Alpha virt. eigenvalues -- 0.62642 0.62852 0.63551 0.63771 0.64155 Alpha virt. eigenvalues -- 0.64510 0.64982 0.65563 0.65992 0.66389 Alpha virt. eigenvalues -- 0.67113 0.67428 0.67688 0.67967 0.68698 Alpha virt. eigenvalues -- 0.69103 0.69499 0.69960 0.70290 0.70387 Alpha virt. eigenvalues -- 0.71120 0.71339 0.71812 0.72768 0.72895 Alpha virt. eigenvalues -- 0.73269 0.74183 0.74302 0.74841 0.75379 Alpha virt. eigenvalues -- 0.75868 0.76721 0.77069 0.77208 0.78167 Alpha virt. eigenvalues -- 0.78231 0.78587 0.79466 0.79754 0.80110 Alpha virt. eigenvalues -- 0.80845 0.82000 0.82257 0.82869 0.83505 Alpha virt. eigenvalues -- 0.83987 0.85279 0.85733 0.86305 0.87020 Alpha virt. eigenvalues -- 0.87530 0.87755 0.88166 0.88364 0.89116 Alpha virt. eigenvalues -- 0.89812 0.89985 0.90432 0.91112 0.91397 Alpha virt. eigenvalues -- 0.91629 0.92239 0.92619 0.93010 0.93543 Alpha virt. eigenvalues -- 0.93881 0.94607 0.95020 0.95145 0.95852 Alpha virt. eigenvalues -- 0.96657 0.96994 0.97442 0.98089 0.98680 Alpha virt. eigenvalues -- 0.99243 0.99745 0.99991 1.00612 1.01157 Alpha virt. eigenvalues -- 1.01982 1.02145 1.02812 1.03600 1.03646 Alpha virt. eigenvalues -- 1.04127 1.04719 1.05118 1.05932 1.06280 Alpha virt. eigenvalues -- 1.07181 1.08036 1.09129 1.09507 1.10148 Alpha virt. eigenvalues -- 1.11221 1.11528 1.13241 1.13325 1.14219 Alpha virt. eigenvalues -- 1.14738 1.15539 1.16730 1.18273 1.18529 Alpha virt. eigenvalues -- 1.19045 1.20806 1.21807 1.22554 1.23785 Alpha virt. eigenvalues -- 1.24944 1.25386 1.26774 1.27289 1.28581 Alpha virt. eigenvalues -- 1.28890 1.30138 1.30727 1.31554 1.31907 Alpha virt. eigenvalues -- 1.33776 1.34796 1.37211 1.37778 1.39055 Alpha virt. eigenvalues -- 1.39207 1.40239 1.41200 1.44325 1.44897 Alpha virt. eigenvalues -- 1.45177 1.45813 1.46444 1.46893 1.47250 Alpha virt. eigenvalues -- 1.47535 1.47981 1.48956 1.49222 1.50304 Alpha virt. eigenvalues -- 1.50456 1.51492 1.51830 1.52752 1.53781 Alpha virt. eigenvalues -- 1.54678 1.55134 1.55961 1.57168 1.57760 Alpha virt. eigenvalues -- 1.58551 1.59023 1.59881 1.60177 1.61401 Alpha virt. eigenvalues -- 1.61869 1.62598 1.63148 1.63633 1.64338 Alpha virt. eigenvalues -- 1.65059 1.65761 1.66023 1.66648 1.67780 Alpha virt. eigenvalues -- 1.68133 1.68520 1.69293 1.70963 1.71482 Alpha virt. eigenvalues -- 1.71976 1.72615 1.73167 1.73268 1.73839 Alpha virt. eigenvalues -- 1.74503 1.74873 1.75486 1.76256 1.77169 Alpha virt. eigenvalues -- 1.79175 1.79603 1.80386 1.81322 1.82779 Alpha virt. eigenvalues -- 1.83240 1.84183 1.85022 1.85430 1.87219 Alpha virt. eigenvalues -- 1.87282 1.88864 1.89046 1.91146 1.91328 Alpha virt. eigenvalues -- 1.91970 1.93099 1.93126 1.93503 1.94017 Alpha virt. eigenvalues -- 1.94604 1.94872 1.96063 1.96634 1.97236 Alpha virt. eigenvalues -- 1.97797 1.97863 2.00373 2.02370 2.02716 Alpha virt. eigenvalues -- 2.03456 2.03723 2.05040 2.05518 2.06426 Alpha virt. eigenvalues -- 2.06582 2.07836 2.07952 2.08317 2.09290 Alpha virt. eigenvalues -- 2.09657 2.10544 2.11103 2.12688 2.13356 Alpha virt. eigenvalues -- 2.14774 2.18049 2.19170 2.21218 2.21646 Alpha virt. eigenvalues -- 2.22594 2.24194 2.25187 2.27918 2.28448 Alpha virt. eigenvalues -- 2.29899 2.30144 2.30897 2.31294 2.31620 Alpha virt. eigenvalues -- 2.33053 2.34058 2.36573 2.38189 2.38895 Alpha virt. eigenvalues -- 2.41081 2.41568 2.41719 2.42495 2.43961 Alpha virt. eigenvalues -- 2.44929 2.46528 2.48212 2.49516 2.51694 Alpha virt. eigenvalues -- 2.55265 2.57453 2.58561 2.58743 2.58879 Alpha virt. eigenvalues -- 2.59904 2.60083 2.61815 2.62305 2.63086 Alpha virt. eigenvalues -- 2.64224 2.65374 2.66114 2.66346 2.66871 Alpha virt. eigenvalues -- 2.68032 2.68268 2.69164 2.70238 2.70350 Alpha virt. eigenvalues -- 2.71383 2.71779 2.72836 2.73033 2.74933 Alpha virt. eigenvalues -- 2.75744 2.76060 2.76698 2.77359 2.77670 Alpha virt. eigenvalues -- 2.79001 2.79802 2.80561 2.81028 2.82771 Alpha virt. eigenvalues -- 2.83854 2.84758 2.85720 2.86440 2.86907 Alpha virt. eigenvalues -- 2.87859 2.88343 2.89855 2.90405 2.91316 Alpha virt. eigenvalues -- 2.92566 2.94071 2.95172 2.96436 2.96880 Alpha virt. eigenvalues -- 2.97416 2.98517 2.98971 3.01070 3.01859 Alpha virt. eigenvalues -- 3.04171 3.05538 3.05816 3.06989 3.07638 Alpha virt. eigenvalues -- 3.08869 3.09769 3.10730 3.11017 3.11872 Alpha virt. eigenvalues -- 3.14268 3.14694 3.17417 3.18369 3.18689 Alpha virt. eigenvalues -- 3.19152 3.19995 3.23309 3.24943 3.26005 Alpha virt. eigenvalues -- 3.29615 3.32323 3.34296 3.37013 3.40907 Alpha virt. eigenvalues -- 3.42743 3.44616 3.45619 3.49464 3.51444 Alpha virt. eigenvalues -- 3.54249 3.55670 3.57493 3.59333 3.62422 Alpha virt. eigenvalues -- 3.65485 3.66843 3.67092 3.70731 3.74225 Alpha virt. eigenvalues -- 3.78102 3.79898 3.80972 3.82174 3.83784 Alpha virt. eigenvalues -- 3.85087 3.86444 3.88585 3.90028 3.91934 Alpha virt. eigenvalues -- 3.95066 3.95276 3.95895 3.97343 3.97605 Alpha virt. eigenvalues -- 3.98048 3.99826 4.01081 4.04326 4.04662 Alpha virt. eigenvalues -- 4.07686 4.10242 4.12471 4.12864 4.14007 Alpha virt. eigenvalues -- 4.16742 4.18112 4.24489 4.26482 4.41799 Alpha virt. eigenvalues -- 4.47555 4.54202 4.60926 4.65445 4.80427 Alpha virt. eigenvalues -- 4.80678 4.83134 4.86067 4.87918 5.07362 Alpha virt. eigenvalues -- 5.11615 5.19434 5.43212 5.43963 5.67219 Alpha virt. eigenvalues -- 6.34418 6.40374 6.44782 6.51820 6.70349 Alpha virt. eigenvalues -- 6.79729 7.99976 17.25384 17.47475 17.50956 Alpha virt. eigenvalues -- 23.50770 23.56425 23.69076 23.74883 23.79592 Alpha virt. eigenvalues -- 23.85783 23.86641 23.90010 23.91468 23.94618 Alpha virt. eigenvalues -- 23.95536 23.97062 23.98315 23.99771 24.03904 Alpha virt. eigenvalues -- 24.04633 24.07290 24.08720 24.14009 24.17918 Alpha virt. eigenvalues -- 24.44885 35.48279 35.53835 35.61905 35.68774 Alpha virt. eigenvalues -- 35.88106 49.94458 66.79851 66.83278 189.17865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.822110 -0.000111 -0.000850 0.060983 -0.074006 -0.001515 2 F -0.000111 9.128468 0.000440 -0.000142 0.000947 0.000160 3 F -0.000850 0.000440 9.061947 -0.003035 -0.003478 -0.000259 4 O 0.060983 -0.000142 -0.003035 7.915756 0.227191 0.003101 5 H -0.074006 0.000947 -0.003478 0.227191 0.571689 -0.001341 6 N -0.001515 0.000160 -0.000259 0.003101 -0.001341 6.528271 7 N 0.004905 0.000065 -0.011225 -0.002309 -0.009810 -0.024434 8 N 0.044683 0.001193 0.012934 0.092898 -0.030453 -0.033528 9 N 0.149832 -0.000006 -0.003769 0.003787 -0.001636 -0.000100 10 N 0.000040 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 C 0.002161 -0.003048 -0.001863 -0.004896 0.000291 0.297796 12 C 0.012858 -0.002121 0.000832 0.008765 0.006667 0.361393 13 C -0.249773 0.002274 0.035283 -0.380411 0.146579 0.004408 14 C -0.418068 0.012285 -0.147657 0.456770 -0.042326 0.119379 15 C 0.239178 -0.069925 -0.742981 0.123798 -0.095692 -0.046526 16 C -0.185380 -0.217260 -0.013166 0.035504 -0.034692 -0.011023 17 C -0.109045 0.498482 -0.003700 -0.006203 -0.038682 0.031013 18 C -0.002850 -0.203641 0.043997 0.006047 0.015566 -0.002802 19 C 0.096149 0.035664 -0.124690 0.060362 -0.034320 -0.000539 20 C 0.306472 -0.009892 0.783150 0.068315 -0.038802 -0.016381 21 C -0.625909 0.006511 0.151982 -0.133377 0.050817 0.021490 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-0.000001 -0.000385 0.006734 0.029755 21 C 0.007523 0.000219 0.000182 0.002016 -0.008701 0.157502 22 C 0.138241 -0.061287 0.005612 0.006876 -0.030789 0.120519 23 C 0.552582 -0.025455 0.009929 0.005924 -0.002597 -0.002198 24 C -0.200573 -0.018614 0.001032 0.004028 0.019246 0.031345 25 C -0.077495 -0.039129 0.061046 0.054474 -0.110409 0.000906 26 C -0.011159 0.500091 -0.043273 0.030421 -0.018055 0.001707 27 C 0.035969 0.009535 0.262367 0.066816 -0.041955 -0.000146 28 C 0.007935 -0.017302 0.015976 -0.028710 -0.024918 0.000082 29 C -0.000390 -0.037564 0.067429 0.270056 0.088800 -0.000291 30 C -0.040044 -0.015174 0.022001 -0.033269 0.428351 -0.000864 31 C 0.006822 0.021136 -0.108178 -0.087300 0.036398 0.000022 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.001022 33 H -0.000262 0.000018 -0.000000 0.000000 0.000005 0.002808 34 H 0.000340 -0.000038 -0.000000 -0.000000 0.000038 0.007121 35 H -0.000004 -0.000000 0.000000 0.000000 -0.000013 -0.001306 36 H -0.000149 0.000097 -0.000015 0.001033 -0.012570 -0.028838 37 H 0.487046 -0.027965 0.004392 -0.000732 0.003342 0.000207 38 H -0.027965 0.640324 -0.039219 0.004927 -0.009439 -0.000042 39 H 0.004392 -0.039219 0.527966 -0.005215 0.004322 -0.000000 40 H -0.000732 0.004927 -0.005215 0.522866 -0.031514 -0.000037 41 H 0.003342 -0.009439 0.004322 -0.031514 0.516701 0.000841 42 H 0.000207 -0.000042 -0.000000 -0.000037 0.000841 0.475043 43 H -0.000493 0.000295 -0.000006 0.000068 -0.001222 -0.039053 43 1 S -0.053536 2 F -0.000011 3 F 0.009043 4 O -0.000919 5 H 0.000184 6 N 0.000005 7 N -0.030450 8 N 0.010252 9 N 0.001387 10 N 0.000000 11 C -0.007100 12 C -0.000140 13 C 0.572915 14 C 0.125139 15 C -0.000056 16 C 0.071109 17 C 0.037055 18 C -0.011912 19 C -0.024432 20 C -0.161276 21 C -0.136424 22 C -0.105530 23 C 0.055133 24 C -0.091377 25 C -0.004227 26 C -0.002128 27 C 0.000424 28 C -0.000534 29 C -0.000284 30 C -0.005909 31 C -0.000023 32 H 0.000677 33 H -0.011601 34 H -0.002193 35 H 0.000251 36 H 0.002292 37 H -0.000493 38 H 0.000295 39 H -0.000006 40 H 0.000068 41 H -0.001222 42 H -0.039053 43 H 0.575278 Mulliken charges: 1 1 S -0.482748 2 F -0.152402 3 F -0.094116 4 O -0.144506 5 H 0.220986 6 N -0.127219 7 N -0.041888 8 N 0.119512 9 N 0.282499 10 N -0.147656 11 C -0.134396 12 C -0.025516 13 C -0.559632 14 C 0.543712 15 C 1.495701 16 C -0.053354 17 C -0.651957 18 C -0.061645 19 C 0.062270 20 C -1.219205 21 C -0.430511 22 C 0.177770 23 C 0.618789 24 C -0.998503 25 C 0.858647 26 C -0.482632 27 C -0.688198 28 C 2.107411 29 C -0.522102 30 C -0.241554 31 C -1.769850 32 H 0.175995 33 H 0.178165 34 H 0.178263 35 H 0.222112 36 H 0.294456 37 H 0.328058 38 H 0.075130 39 H 0.214140 40 H 0.217828 41 H 0.181026 42 H 0.247792 43 H 0.229328 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.482748 2 F -0.152402 3 F -0.094116 4 O 0.076481 6 N -0.127219 7 N -0.041888 8 N 0.119512 9 N 0.282499 10 N -0.147656 11 C 0.041599 12 C 0.152649 13 C -0.082512 14 C 0.543712 15 C 1.495701 16 C 0.124909 17 C -0.651957 18 C 0.160466 19 C 0.062270 20 C -1.219205 21 C -0.136055 22 C 0.177770 23 C 0.946847 24 C -0.998503 25 C 0.858647 26 C -0.407502 27 C -0.474058 28 C 2.107411 29 C -0.304273 30 C -0.060529 31 C -1.769850 Electronic spatial extent (au): = 102113.2880 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1435 Y= -5.6470 Z= 2.8093 Tot= 6.3088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.5630 YY= -264.9154 ZZ= -215.0583 XY= -9.3058 XZ= 25.6809 YZ= -40.4145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.2825 YY= -42.0698 ZZ= 7.7873 XY= -9.3058 XZ= 25.6809 YZ= -40.4145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1182.1313 YYY= -5112.6728 ZZZ= -5328.9070 XYY= -533.9720 XXY= -1439.2387 XXZ= -1219.4561 XZZ= -62.4377 YZZ= -2351.1824 YYZ= -1958.2826 XYZ= 112.7985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7808.1838 YYYY= -75791.0840 ZZZZ= -110213.3640 XXXY= -8583.7112 XXXZ= -5722.0591 YYYX= -10369.6985 YYYZ= -36807.3573 ZZZX= -2126.0354 ZZZY= -50646.4473 XXYY= -12743.2744 XXZZ= -13120.2036 YYZZ= -35132.8494 XXYZ= -9492.2636 YYXZ= -1626.9214 ZZXY= -930.3203 N-N= 2.799198710427D+03 E-N=-9.711909828458D+03 KE= 1.749335859622D+03 Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\26-Jul-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt=(maxcycles =200) freq EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=170300 0) IOp(3/176=1261000)\\gaussian input\\0,1\S,2.1597079812,5.3171579506 ,7.766358725\F,-0.1001249244,7.4728294299,1.2148231385\F,2.9666032763, 10.1742818463,4.8418220524\O,2.6281766529,5.914522075,5.0469409868\H,1 .6799644019,5.7503567258,4.9772429376\N,4.9751129396,6.1052540371,1.59 20925892\N,4.8688342701,8.1462338067,2.5678215408\N,4.7035454454,7.162 2214783,3.4945804854\N,1.8463112614,7.7034263571,8.7842059535\N,-0.069 5616315,9.159953058,16.0118577635\C,5.0305686706,7.4617031465,1.450445 5807\C,4.7607450867,5.9540232113,2.8838254991\C,4.3791645515,7.4840434 046,4.8658098652\C,2.8582006708,7.3169268766,5.1543195465\C,2.02781492 73,8.1214087001,4.0866195101\C,1.2803727835,7.4371663805,3.1221644634\ C,0.621906949,8.1559611821,2.1358689343\C,0.6313069909,9.5528487515,2. 106912896\C,1.4074832725,10.1829305632,3.0472872277\C,2.1090382138,9.5 120430348,3.9991694826\C,2.4934329435,7.8297091579,6.4929106378\C,2.15 77035167,7.1064906364,7.6251445796\C,1.7452264451,5.485065385,9.412920 7307\C,1.6273794449,6.8278880439,9.7819309606\C,1.2708715584,7.3130355 273,11.1280834569\C,1.2530987304,6.4548497251,12.2376683691\C,0.909054 3963,6.9260543074,13.4958238951\C,0.5750477204,8.2769551316,13.6689509 734\C,0.5954759061,9.1442166827,12.5668219949\C,0.9417856717,8.6646077 237,11.3126620337\C,0.2186794926,8.7663484019,14.964423039\H,5.1987592 783,7.9524786059,0.5043075607\H,4.6359885934,5.0259619486,3.4179210117 \H,1.25139079,6.3579009227,3.0735827421\H,-0.0071014886,10.077370877,1 .4022859563\H,2.4879747684,8.903940932,6.6241846639\H,1.5883238771,4.6 136442016,10.0296471248\H,1.5228391728,5.4113963701,12.130785364\H,0.9 013578662,6.2574390044,14.3474677167\H,0.3395572214,10.1878718879,12.7 008064077\H,0.960258687,9.3310498868,10.4605087022\H,4.6827814962,8.51 18742388,5.044742189\H,4.919941122,6.8145583852,5.5372507121\\Version= ES64L-G16RevA.03\HF=-1755.1462823\RMSD=7.431e-09\RMSF=5.709e-06\Dipole =-0.0564593,-2.2217007,1.1052558\Quadrupole=25.4882203,-31.2778675,5.7 896471,-6.9186418,19.093125,-30.0472017\PG=C01 [X(C21H13F2N5O1S1)]\\@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 1 days 1 hours 18 minutes 21.5 seconds. Elapsed time: 0 days 6 hours 21 minutes 44.1 seconds. File lengths (MBytes): RWF= 343 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 26 02:55:03 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-311++G(d ,p) Freq ---------------------------------------------------------------------- 1/6=200,10=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=1,124=31,140=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; 1/6=200,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-25339.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1597079812,5.3171579506,7.766358725 F,0,-0.1001249244,7.4728294299,1.2148231385 F,0,2.9666032763,10.1742818463,4.8418220524 O,0,2.6281766529,5.914522075,5.0469409868 H,0,1.6799644019,5.7503567258,4.9772429376 N,0,4.9751129396,6.1052540371,1.5920925892 N,0,4.8688342701,8.1462338067,2.5678215408 N,0,4.7035454454,7.1622214783,3.4945804854 N,0,1.8463112614,7.7034263571,8.7842059535 N,0,-0.0695616315,9.159953058,16.0118577635 C,0,5.0305686706,7.4617031465,1.4504455807 C,0,4.7607450867,5.9540232113,2.8838254991 C,0,4.3791645515,7.4840434046,4.8658098652 C,0,2.8582006708,7.3169268766,5.1543195465 C,0,2.0278149273,8.1214087001,4.0866195101 C,0,1.2803727835,7.4371663805,3.1221644634 C,0,0.621906949,8.1559611821,2.1358689343 C,0,0.6313069909,9.5528487515,2.106912896 C,0,1.4074832725,10.1829305632,3.0472872277 C,0,2.1090382138,9.5120430348,3.9991694826 C,0,2.4934329435,7.8297091579,6.4929106378 C,0,2.1577035167,7.1064906364,7.6251445796 C,0,1.7452264451,5.485065385,9.4129207307 C,0,1.6273794449,6.8278880439,9.7819309606 C,0,1.2708715584,7.3130355273,11.1280834569 C,0,1.2530987304,6.4548497251,12.2376683691 C,0,0.9090543963,6.9260543074,13.4958238951 C,0,0.5750477204,8.2769551316,13.6689509734 C,0,0.5954759061,9.1442166827,12.5668219949 C,0,0.9417856717,8.6646077237,11.3126620337 C,0,0.2186794926,8.7663484019,14.964423039 H,0,5.1987592783,7.9524786059,0.5043075607 H,0,4.6359885934,5.0259619486,3.4179210117 H,0,1.25139079,6.3579009227,3.0735827421 H,0,-0.0071014886,10.077370877,1.4022859563 H,0,2.4879747684,8.903940932,6.6241846639 H,0,1.5883238771,4.6136442016,10.0296471248 H,0,1.5228391728,5.4113963701,12.130785364 H,0,0.9013578662,6.2574390044,14.3474677167 H,0,0.3395572214,10.1878718879,12.7008064077 H,0,0.960258687,9.3310498868,10.4605087022 H,0,4.6827814962,8.5118742388,5.044742189 H,0,4.919941122,6.8145583852,5.5372507121 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7949 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.7062 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3551 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3726 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9648 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4252 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.365 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3181 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3618 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3203 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.355 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4454 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3404 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3453 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1555 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.079 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.078 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5571 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0866 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0916 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5738 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4791 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3989 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3957 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3867 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0807 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3972 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3725 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0859 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3595 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3848 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0822 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.3976 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.079 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4746 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4028 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4033 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3869 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.083 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4023 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0828 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4026 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4299 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3867 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0829 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.082 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.7136 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.359 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.8456 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.4844 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.4161 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.7964 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.4669 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.9083 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.9878 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.3203 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.691 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2602 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.0941 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6444 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.7842 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7065 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.6228 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.1182 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.7056 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.9041 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.4364 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.5143 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 111.6858 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.5625 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.7999 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 107.8568 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.9747 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.4071 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.3737 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.3744 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.2601 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.2241 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.3669 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.5705 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.9892 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 116.6521 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 119.4988 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.7322 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 123.0243 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.5937 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.9402 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 120.3644 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.2181 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0734 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.7077 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.0975 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.7807 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 122.0548 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.7059 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.4918 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.7903 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.5671 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.1475 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.276 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5898 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.5805 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 118.8296 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.8537 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.5422 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.598 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.8942 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.365 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.7401 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.6818 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 120.06 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.258 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 120.0309 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.6868 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.2823 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7082 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.0563 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2355 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9061 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.966 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.4323 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.6252 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.0948 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 178.7382 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -164.9203 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.6828 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 74.0788 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.2011 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.8674 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6068 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 178.982 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.6405 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -174.7279 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.2738 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.3985 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.824 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -178.7865 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 174.2422 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -5.3682 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 99.5404 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -21.5523 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -141.1061 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -73.2299 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 165.6774 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 46.1236 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.8645 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.319 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.9633 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9037 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 67.3109 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -52.2513 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -171.7639 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -173.0056 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 67.4322 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -52.0804 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -53.1682 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -172.7304 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 67.757 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -5.1028 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.3288 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 110.0143 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -64.2117 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -128.0788 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.6952 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 9.5067 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -170.8507 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -107.1094 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 72.5332 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 132.3778 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -47.9796 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -175.9307 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -0.3322 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.531 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.0675 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.0118 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 178.3793 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -172.3039 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.0636 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.7661 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.8959 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 4.4579 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -178.6719 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.4985 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 5.2846 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.6679 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -171.549 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.0842 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 173.9562 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.0259 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.2554 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.1754 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 179.9583 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.4743 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.3086 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.6148 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.4924 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.1127 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.7649 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -169.252 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 10.6667 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 11.9284 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -168.1528 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.679 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 1.234 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.4017 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -178.6853 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.6238 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.2955 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.4552 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.6255 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0787 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.7812 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.0257 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.6768 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.1972 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9475 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.5071 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.3481 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.144 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.8734 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9989 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0184 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.1858 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.8958 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.7967 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.1217 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 2.159708 5.317158 7.766359 2 9 0 -0.100125 7.472829 1.214823 3 9 0 2.966603 10.174282 4.841822 4 8 0 2.628177 5.914522 5.046941 5 1 0 1.679964 5.750357 4.977243 6 7 0 4.975113 6.105254 1.592093 7 7 0 4.868834 8.146234 2.567822 8 7 0 4.703545 7.162221 3.494580 9 7 0 1.846311 7.703426 8.784206 10 7 0 -0.069562 9.159953 16.011858 11 6 0 5.030569 7.461703 1.450446 12 6 0 4.760745 5.954023 2.883825 13 6 0 4.379165 7.484043 4.865810 14 6 0 2.858201 7.316927 5.154320 15 6 0 2.027815 8.121409 4.086620 16 6 0 1.280373 7.437166 3.122164 17 6 0 0.621907 8.155961 2.135869 18 6 0 0.631307 9.552849 2.106913 19 6 0 1.407483 10.182931 3.047287 20 6 0 2.109038 9.512043 3.999169 21 6 0 2.493433 7.829709 6.492911 22 6 0 2.157704 7.106491 7.625145 23 6 0 1.745226 5.485065 9.412921 24 6 0 1.627379 6.827888 9.781931 25 6 0 1.270872 7.313036 11.128083 26 6 0 1.253099 6.454850 12.237668 27 6 0 0.909054 6.926054 13.495824 28 6 0 0.575048 8.276955 13.668951 29 6 0 0.595476 9.144217 12.566822 30 6 0 0.941786 8.664608 11.312662 31 6 0 0.218679 8.766348 14.964423 32 1 0 5.198759 7.952479 0.504308 33 1 0 4.635989 5.025962 3.417921 34 1 0 1.251391 6.357901 3.073583 35 1 0 -0.007101 10.077371 1.402286 36 1 0 2.487975 8.903941 6.624185 37 1 0 1.588324 4.613644 10.029647 38 1 0 1.522839 5.411396 12.130785 39 1 0 0.901358 6.257439 14.347468 40 1 0 0.339557 10.187872 12.700806 41 1 0 0.960259 9.331050 10.460509 42 1 0 4.682781 8.511874 5.044742 43 1 0 4.919941 6.814558 5.537251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.257850 0.000000 3 F 5.726748 5.464228 0.000000 4 O 2.823392 4.955510 4.278102 0.000000 5 H 2.863037 4.504601 4.609218 0.964839 0.000000 6 N 6.831483 5.269785 5.581383 4.180965 4.737425 7 N 6.509057 5.193711 3.592011 4.018348 4.659874 8 N 5.303155 5.326258 3.728879 2.876410 3.651533 9 N 2.613141 7.819037 4.785663 4.216473 4.281953 10 N 9.366161 14.892936 11.619675 11.749043 11.681135 11 C 7.261658 5.136113 4.808271 4.593478 5.156894 12 C 5.568673 5.359142 4.986309 3.037841 3.730293 13 C 4.246712 5.778742 3.038633 2.358424 3.209948 14 C 3.362992 4.929060 2.876436 1.425195 1.968182 15 C 4.628358 3.632630 2.380324 2.480524 2.556579 16 C 5.180367 2.354782 3.645874 2.799962 2.538960 17 C 6.490458 1.355110 4.110158 4.186109 3.870378 18 C 7.232317 2.378507 3.649591 5.086126 4.878260 19 C 6.819914 3.602146 2.377243 4.869088 4.842178 20 C 5.638381 4.097728 1.372604 3.782788 3.910373 21 C 2.836539 5.891699 2.906373 2.403524 2.698645 22 C 1.794897 6.806189 4.220491 2.879109 3.013091 23 C 1.706211 8.635122 6.661490 4.475021 4.444083 24 C 2.574531 8.763307 6.115272 4.925034 4.924314 25 C 4.009333 10.008891 7.111914 6.385798 6.359415 26 C 4.702009 11.152157 8.453923 7.340937 7.307004 27 C 6.081073 12.334520 9.469754 8.681141 8.633817 28 C 6.790592 12.498311 9.340107 9.172540 9.118680 29 C 6.335428 11.495446 8.146097 8.432758 8.384278 30 C 5.026432 10.221167 6.946278 7.047421 7.012510 31 C 8.214416 13.813990 10.583025 10.596935 10.534483 32 H 8.301695 5.367781 5.360314 5.603274 6.102328 33 H 5.012551 5.768152 5.596386 2.733963 3.419695 34 H 4.891864 2.554339 4.542399 2.446685 2.043699 35 H 8.237482 2.612935 4.547826 6.128418 5.860850 36 H 3.778536 6.165025 2.240462 3.382895 3.648341 37 H 2.438009 9.419497 7.728769 5.253659 5.179508 38 H 4.411655 11.226832 8.826014 7.187194 7.163292 39 H 6.765986 13.226734 10.486381 9.465690 9.416181 40 H 7.168373 11.810698 8.286446 9.059854 9.007867 41 H 4.980808 9.490000 6.025454 6.615235 6.588288 42 H 4.896867 6.214828 2.397925 3.311743 4.080128 43 H 3.850976 6.657159 3.948024 2.510509 3.455949 6 7 8 9 10 6 N 0.000000 7 N 2.264716 0.000000 8 N 2.193260 1.361794 0.000000 9 N 8.004377 6.926410 6.036293 0.000000 10 N 15.579138 14.358185 13.544582 7.617807 0.000000 11 C 1.364952 1.320329 2.091679 7.998873 15.521923 12 C 1.318104 2.217505 1.355004 6.809466 14.351135 13 C 3.601866 2.441111 1.445359 4.670900 12.117517 14 C 4.317283 3.379404 2.486758 3.788057 11.395379 15 C 4.355928 3.221607 2.903461 4.719637 12.152731 16 C 4.214999 3.699612 3.454331 5.696481 13.074193 17 C 4.842674 4.268849 4.415132 6.775274 13.929436 18 C 5.569524 4.488612 4.921773 7.034404 13.928140 19 C 5.610082 4.044623 4.493193 6.265201 13.088477 20 C 5.061088 3.395683 3.536628 5.122177 12.213720 21 C 5.757647 4.598809 3.784194 2.384271 9.947303 22 C 6.733349 5.831622 4.852420 1.340418 8.917083 23 C 8.484230 7.980860 6.825779 2.307948 7.768155 24 C 8.877104 8.018007 7.007521 1.345345 6.865138 25 C 10.301226 9.322963 8.371163 2.444851 5.390651 26 C 11.282903 10.461370 9.425897 3.719845 4.828200 27 C 12.605767 11.687169 10.699477 4.866426 3.504058 28 C 13.035619 11.903309 11.036528 5.079939 2.585424 29 C 12.200869 10.919596 10.154315 4.236585 3.508674 30 C 10.830858 9.600138 8.805135 2.852214 4.832249 31 C 14.440371 13.254592 12.419522 6.478740 1.155477 32 H 2.155350 2.098686 3.132327 8.936311 16.422464 33 H 2.147912 3.242373 2.138702 6.614237 14.065537 34 H 4.015563 4.066919 3.569530 5.897083 13.303961 35 H 6.374653 5.372384 5.921654 7.972672 14.638482 36 H 6.272197 4.764105 4.211504 2.553167 9.733188 37 H 9.213445 8.883680 7.675086 3.341322 7.694436 38 H 11.111421 10.494060 9.368368 4.069107 5.625846 39 H 13.390976 12.572529 11.535182 5.825264 3.483887 40 H 12.710612 11.285390 10.627961 4.876734 3.490996 41 H 10.255419 8.886803 8.200010 2.498847 5.648653 42 H 4.218776 2.510666 2.055479 4.762640 11.970062 43 H 4.008794 3.254763 2.083314 4.558509 11.836951 11 12 13 14 15 11 C 0.000000 12 C 2.097732 0.000000 13 C 3.477002 2.532751 0.000000 14 C 4.296373 3.260725 1.557080 0.000000 15 C 4.049834 3.689604 2.557776 1.573758 0.000000 16 C 4.105997 3.790714 3.555982 2.575588 1.398939 17 C 4.515318 4.747415 4.692658 3.849160 2.404828 18 C 4.915012 5.532395 5.092927 4.386923 2.813982 19 C 4.804345 5.399513 4.407029 3.841633 2.390585 20 C 4.385798 4.575483 3.165015 2.591168 1.395747 21 C 5.656761 4.656651 2.514543 1.479131 2.468223 22 C 6.819563 5.530291 3.562494 2.576811 3.683489 23 C 8.837510 7.207105 5.622256 4.767611 5.949760 24 C 9.022032 7.626630 5.671958 4.813405 5.854068 25 C 10.383357 9.055049 6.993340 6.181058 7.128018 26 C 11.473762 10.002439 8.073155 7.313915 8.355669 27 C 12.742250 11.331146 9.318270 8.575118 9.550582 28 C 13.031047 11.799788 9.622646 8.867547 9.693080 29 C 12.086138 11.013048 8.739454 7.962669 8.660922 30 C 10.743763 9.642458 7.400757 6.588936 7.327361 31 C 14.404304 13.209102 10.997087 10.261872 11.046064 32 H 1.079039 3.138118 4.462496 5.244497 4.787106 33 H 3.155866 1.078017 2.864351 3.379960 4.102623 34 H 4.258537 3.537611 3.776671 2.798399 2.176933 35 H 5.676456 6.475285 6.161224 5.468799 3.895166 36 H 5.942425 5.278048 2.946963 2.194581 2.695059 37 H 9.672807 7.932442 6.534003 5.717442 6.914994 38 H 11.427055 9.812479 8.076777 7.354272 8.503398 39 H 13.595360 12.099670 10.173570 9.458632 10.489437 40 H 12.490324 11.569161 9.220428 8.457858 9.018021 41 H 10.061964 9.124370 6.811828 5.984523 6.574905 42 H 3.760689 3.349364 1.086571 2.183804 2.849440 43 H 4.139204 2.794017 1.091550 2.156336 3.489496 16 17 18 19 20 16 C 0.000000 17 C 1.386731 0.000000 18 C 2.434776 1.397219 0.000000 19 C 2.749724 2.357206 1.372500 0.000000 20 C 2.400195 2.742701 2.401248 1.359540 0.000000 21 C 3.603822 4.753195 5.066922 4.311526 3.032615 22 C 4.599553 5.795878 6.226189 5.566336 4.351637 23 C 6.603060 7.832689 8.435960 7.918668 6.757042 24 C 6.696576 7.825408 8.205088 7.527290 6.393513 25 C 8.006887 9.054921 9.317045 8.576376 7.507301 26 C 9.168321 10.263456 10.612089 9.918948 8.829039 27 C 10.392878 11.429948 11.691214 10.955711 9.915329 28 C 10.603652 11.533812 11.632360 10.823374 9.868295 29 C 9.622092 10.477697 10.467949 9.610402 8.708090 30 C 8.288878 9.196444 9.253712 8.416567 7.454381 31 C 11.963821 12.849396 12.888150 12.059771 11.151964 32 H 4.740514 4.863227 5.098152 5.080889 4.918605 33 H 4.142648 5.249134 6.184571 6.095485 5.181530 34 H 1.080747 2.123341 3.395091 3.828304 3.397187 35 H 3.403858 2.150723 1.085904 2.172147 3.397271 36 H 3.984203 4.917994 4.926869 3.949363 2.721045 37 H 7.468630 8.705958 9.385166 8.933253 7.786663 38 H 9.236763 10.403974 10.882301 10.261130 9.125903 39 H 11.293487 12.361457 12.679268 11.973292 10.915045 40 H 10.010090 10.762262 10.616918 9.712411 8.905408 41 H 7.585550 8.413973 8.363012 7.475397 6.565162 42 H 4.053108 5.007886 5.111645 4.184475 2.952578 43 H 4.412113 5.642859 6.136598 5.466554 4.188471 21 22 23 24 25 21 C 0.000000 22 C 1.384815 0.000000 23 C 3.818851 2.448530 0.000000 24 C 3.545610 2.238435 1.397580 0.000000 25 C 4.821456 3.619352 2.551131 1.474650 0.000000 26 C 6.035802 4.745347 3.026858 2.511949 1.402846 27 C 7.236549 6.004711 4.409731 3.783996 2.426285 28 C 7.441491 6.356287 5.222812 4.279734 2.805231 29 C 6.497890 5.568937 4.965723 3.766407 2.424738 30 C 5.131732 4.183775 3.789990 2.487311 1.403251 31 C 8.821469 7.770454 6.626941 5.709666 4.235177 32 H 6.572460 7.789097 9.868050 10.004687 11.344682 33 H 4.680503 5.307657 6.671379 7.266312 8.717874 34 H 3.924371 4.700905 6.418171 6.735294 8.110958 35 H 6.100747 7.227481 9.398414 9.135049 10.191462 36 H 1.082237 2.083705 4.474085 3.875820 4.929242 37 H 4.865265 3.510001 1.079048 2.228400 2.931561 38 H 6.210952 4.855636 2.727943 2.744903 2.164516 39 H 8.167056 6.891221 5.065415 4.657966 3.408117 40 H 6.981267 6.209904 5.907833 4.633337 3.406683 41 H 4.510707 3.797608 4.062661 2.677935 2.148143 42 H 2.712156 3.874222 6.072214 5.883218 7.077103 43 H 2.798528 3.474836 5.183356 5.372006 6.694893 26 27 28 29 30 26 C 0.000000 27 C 1.386851 0.000000 28 C 2.414206 1.402308 0.000000 29 C 2.788101 2.425205 1.402586 0.000000 30 C 2.415695 2.791028 2.415961 1.386677 0.000000 31 C 3.721322 2.453586 1.429948 2.456268 3.724056 32 H 12.469278 13.719862 13.956784 12.965906 11.638276 33 H 9.553722 10.911669 11.495382 10.816106 9.445306 34 H 9.164599 10.443328 10.788978 9.915411 8.561494 35 H 11.494184 12.530914 12.411747 11.219659 10.055438 36 H 6.247733 7.322872 7.326741 6.241332 4.942651 37 H 2.894438 4.221733 5.262234 5.286690 4.298191 38 H 1.083041 2.129378 3.387579 3.870927 3.404458 39 H 2.148010 1.082776 2.155298 3.405547 3.873776 40 H 3.870983 3.405266 2.155078 1.082895 2.147081 41 H 3.393609 3.872953 3.399059 2.145817 1.081967 42 H 8.229961 9.390241 9.555399 8.584149 7.301041 43 H 7.646615 8.912830 9.334948 8.575732 7.252846 31 32 33 34 35 31 C 0.000000 32 H 15.315303 0.000000 33 H 12.916068 4.167776 0.000000 34 H 12.176173 4.972481 3.653510 0.000000 35 H 13.627227 5.694078 7.151070 4.267493 0.000000 36 H 8.644548 6.760660 5.471089 4.540731 5.905131 37 H 6.593398 10.719849 7.291995 7.179331 10.335814 38 H 4.581052 12.455700 9.260360 9.110569 11.798845 39 H 2.672323 14.593625 11.615464 11.279765 13.527561 40 H 2.675687 13.317786 11.457600 10.401132 11.304377 41 H 4.599356 10.908313 9.035641 7.968127 9.140251 42 H 10.880856 4.603771 3.847119 4.505498 6.141113 43 H 10.713679 5.167506 2.787699 4.442573 7.212463 36 37 38 39 40 36 H 0.000000 37 H 5.550963 0.000000 38 H 6.591814 2.248439 0.000000 39 H 8.316876 4.670927 2.452694 0.000000 40 H 6.571873 6.306070 4.953766 4.298304 0.000000 41 H 4.151352 4.778496 4.297674 4.955704 2.477569 42 H 2.732312 7.044228 8.355250 10.291858 8.960351 43 H 3.385470 6.010434 7.548766 9.699449 9.147442 41 42 43 41 H 0.000000 42 H 6.622594 0.000000 43 H 6.800756 1.783169 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): 0.3306575 0.0573582 0.0543093 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 2799.2468457139 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. Nuclear repulsion after empirical dispersion term = 2799.1987104274 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.31D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 8.20D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25339.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. SCF Done: E(RB3LYP) = -1755.14628234 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0033 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 0.15464951D+03 **** Warning!!: The smallest alpha delta epsilon is 0.30836078D-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. 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 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= 3.28D+03 3.01D+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= 1.16D+03 6.06D+00. 129 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 1.72D+01 4.75D-01. 129 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 1.10D-01 3.56D-02. 129 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 3.53D-04 2.33D-03. 129 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 7.11D-07 8.66D-05. 80 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 1.18D-09 2.19D-06. 4 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 1.88D-12 1.30D-07. 3 vectors produced by pass 8 Test12= 6.97D-14 1.00D-09 XBig12= 9.06D-14 2.23D-08. 3 vectors produced by pass 9 Test12= 6.97D-14 1.00D-09 XBig12= 3.19D-14 9.99D-09. 3 vectors produced by pass 10 Test12= 6.97D-14 1.00D-09 XBig12= 2.31D-13 3.26D-08. 3 vectors produced by pass 11 Test12= 6.97D-14 1.00D-09 XBig12= 6.36D-14 1.57D-08. 3 vectors produced by pass 12 Test12= 6.97D-14 1.00D-09 XBig12= 2.88D-13 3.96D-08. 3 vectors produced by pass 13 Test12= 6.97D-14 1.00D-09 XBig12= 4.58D-14 1.16D-08. 3 vectors produced by pass 14 Test12= 6.97D-14 1.00D-09 XBig12= 6.66D-14 1.54D-08. 3 vectors produced by pass 15 Test12= 6.97D-14 1.00D-09 XBig12= 1.05D-13 1.84D-08. 3 vectors produced by pass 16 Test12= 6.97D-14 1.00D-09 XBig12= 1.87D-14 7.30D-09. 3 vectors produced by pass 17 Test12= 6.97D-14 1.00D-09 XBig12= 1.12D-14 4.95D-09. 3 vectors produced by pass 18 Test12= 6.97D-14 1.00D-09 XBig12= 8.14D-14 1.87D-08. 3 vectors produced by pass 19 Test12= 6.97D-14 1.00D-09 XBig12= 5.90D-14 1.32D-08. 3 vectors produced by pass 20 Test12= 6.97D-14 1.00D-09 XBig12= 1.54D-13 2.35D-08. 3 vectors produced by pass 21 Test12= 6.97D-14 1.00D-09 XBig12= 3.46D-14 9.46D-09. 3 vectors produced by pass 22 Test12= 6.97D-14 1.00D-09 XBig12= 7.79D-14 1.36D-08. 3 vectors produced by pass 23 Test12= 6.97D-14 1.00D-09 XBig12= 4.23D-14 1.31D-08. 3 vectors produced by pass 24 Test12= 6.97D-14 1.00D-09 XBig12= 2.54D-14 8.50D-09. 3 vectors produced by pass 25 Test12= 6.97D-14 1.00D-09 XBig12= 1.66D-14 7.54D-09. 3 vectors produced by pass 26 Test12= 6.97D-14 1.00D-09 XBig12= 7.36D-14 1.76D-08. 3 vectors produced by pass 27 Test12= 6.97D-14 1.00D-09 XBig12= 3.12D-14 9.89D-09. 3 vectors produced by pass 28 Test12= 6.97D-14 1.00D-09 XBig12= 5.36D-14 1.49D-08. 3 vectors produced by pass 29 Test12= 6.97D-14 1.00D-09 XBig12= 2.26D-14 9.88D-09. 3 vectors produced by pass 30 Test12= 6.97D-14 1.00D-09 XBig12= 4.03D-14 9.58D-09. 3 vectors produced by pass 31 Test12= 6.97D-14 1.00D-09 XBig12= 9.03D-15 5.22D-09. 3 vectors produced by pass 32 Test12= 6.97D-14 1.00D-09 XBig12= 8.51D-14 1.57D-08. 3 vectors produced by pass 33 Test12= 6.97D-14 1.00D-09 XBig12= 1.39D-14 5.80D-09. 3 vectors produced by pass 34 Test12= 6.97D-14 1.00D-09 XBig12= 1.09D-14 5.93D-09. 3 vectors produced by pass 35 Test12= 6.97D-14 1.00D-09 XBig12= 2.68D-14 1.10D-08. 3 vectors produced by pass 36 Test12= 6.97D-14 1.00D-09 XBig12= 1.33D-13 1.80D-08. 3 vectors produced by pass 37 Test12= 6.97D-14 1.00D-09 XBig12= 1.90D-14 7.87D-09. 3 vectors produced by pass 38 Test12= 6.97D-14 1.00D-09 XBig12= 1.69D-14 7.17D-09. 3 vectors produced by pass 39 Test12= 6.97D-14 1.00D-09 XBig12= 6.15D-14 1.33D-08. 3 vectors produced by pass 40 Test12= 6.97D-14 1.00D-09 XBig12= 4.43D-14 1.20D-08. 3 vectors produced by pass 41 Test12= 6.97D-14 1.00D-09 XBig12= 6.25D-14 1.27D-08. 3 vectors produced by pass 42 Test12= 6.97D-14 1.00D-09 XBig12= 2.43D-14 8.41D-09. 3 vectors produced by pass 43 Test12= 6.97D-14 1.00D-09 XBig12= 7.71D-14 1.63D-08. 3 vectors produced by pass 44 Test12= 6.97D-14 1.00D-09 XBig12= 3.38D-14 1.00D-08. 3 vectors produced by pass 45 Test12= 6.97D-14 1.00D-09 XBig12= 2.68D-14 7.59D-09. 2 vectors produced by pass 46 Test12= 6.97D-14 1.00D-09 XBig12= 9.38D-15 5.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.56D-13 Solved reduced A of dimension 974 with 132 vectors. Isotropic polarizability for W= 0.000000 449.93 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 -- -88.93834 -24.70104 -24.69763 -19.18437 -14.41400 Alpha occ. eigenvalues -- -14.36308 -14.34694 -14.33173 -14.31404 -10.30594 Alpha occ. eigenvalues -- -10.29123 -10.27935 -10.27382 -10.27071 -10.26381 Alpha occ. eigenvalues -- -10.25368 -10.24838 -10.24807 -10.24709 -10.23779 Alpha occ. eigenvalues -- -10.23170 -10.22778 -10.22682 -10.22507 -10.22491 Alpha occ. eigenvalues -- -10.22458 -10.21766 -10.20700 -10.20173 -10.19308 Alpha occ. eigenvalues -- -8.02375 -5.98626 -5.98263 -5.98032 -1.23944 Alpha occ. eigenvalues -- -1.23264 -1.09950 -1.08894 -1.01885 -0.93413 Alpha occ. eigenvalues -- -0.92306 -0.90964 -0.89432 -0.86557 -0.85578 Alpha occ. eigenvalues -- -0.85367 -0.82781 -0.79853 -0.79567 -0.77148 Alpha occ. eigenvalues -- -0.76405 -0.73958 -0.69307 -0.68418 -0.65844 Alpha occ. eigenvalues -- -0.65037 -0.63753 -0.63243 -0.62384 -0.61029 Alpha occ. eigenvalues -- -0.60041 -0.59314 -0.57374 -0.56580 -0.55484 Alpha occ. eigenvalues -- -0.54676 -0.53878 -0.52712 -0.52242 -0.51437 Alpha occ. eigenvalues -- -0.50413 -0.48923 -0.48584 -0.48303 -0.47798 Alpha occ. eigenvalues -- -0.47302 -0.46957 -0.46455 -0.45727 -0.45400 Alpha occ. eigenvalues -- -0.44931 -0.44612 -0.44136 -0.43574 -0.43150 Alpha occ. eigenvalues -- -0.42670 -0.41149 -0.40890 -0.40045 -0.39757 Alpha occ. eigenvalues -- -0.38753 -0.38189 -0.38160 -0.37280 -0.35624 Alpha occ. eigenvalues -- -0.34979 -0.34435 -0.34044 -0.33512 -0.32787 Alpha occ. eigenvalues -- -0.30479 -0.30364 -0.28963 -0.28548 -0.27966 Alpha occ. eigenvalues -- -0.27778 -0.25906 -0.21066 Alpha virt. eigenvalues -- -0.17982 -0.10012 -0.05886 -0.04586 -0.03796 Alpha virt. eigenvalues -- -0.03382 -0.02796 -0.02148 -0.01999 -0.01534 Alpha virt. eigenvalues -- -0.00852 -0.00454 0.00271 0.00666 0.00914 Alpha virt. eigenvalues -- 0.00941 0.01348 0.01496 0.02140 0.02382 Alpha virt. eigenvalues -- 0.02557 0.02688 0.03069 0.03399 0.03724 Alpha virt. eigenvalues -- 0.04097 0.04349 0.04444 0.05260 0.05664 Alpha virt. eigenvalues -- 0.05956 0.06062 0.06468 0.06653 0.06937 Alpha virt. eigenvalues -- 0.07216 0.07357 0.07645 0.07796 0.08231 Alpha virt. eigenvalues -- 0.08459 0.08612 0.08795 0.08974 0.09183 Alpha virt. eigenvalues -- 0.09578 0.09791 0.09934 0.10345 0.10414 Alpha virt. eigenvalues -- 0.10875 0.11330 0.11468 0.11634 0.11682 Alpha virt. eigenvalues -- 0.11824 0.11949 0.12253 0.12484 0.12695 Alpha virt. eigenvalues -- 0.12742 0.12939 0.13026 0.13248 0.13648 Alpha virt. eigenvalues -- 0.13698 0.13747 0.14075 0.14223 0.14389 Alpha virt. eigenvalues -- 0.14618 0.14824 0.15102 0.15207 0.15571 Alpha virt. eigenvalues -- 0.15805 0.16088 0.16361 0.16530 0.16979 Alpha virt. eigenvalues -- 0.17376 0.17585 0.17882 0.17994 0.18109 Alpha virt. eigenvalues -- 0.18501 0.18623 0.18734 0.19041 0.19234 Alpha virt. eigenvalues -- 0.19514 0.19646 0.19984 0.20384 0.20517 Alpha virt. eigenvalues -- 0.20919 0.21166 0.21505 0.21575 0.21932 Alpha virt. eigenvalues -- 0.22386 0.22529 0.22627 0.23053 0.23269 Alpha virt. eigenvalues -- 0.23328 0.23712 0.23875 0.24114 0.24390 Alpha virt. eigenvalues -- 0.24716 0.24757 0.24951 0.25028 0.25522 Alpha virt. eigenvalues -- 0.25708 0.25893 0.26291 0.26513 0.26702 Alpha virt. eigenvalues -- 0.26917 0.26951 0.27203 0.27586 0.27753 Alpha virt. eigenvalues -- 0.27878 0.28029 0.28618 0.28782 0.28829 Alpha virt. eigenvalues -- 0.29062 0.29381 0.29437 0.29830 0.29975 Alpha virt. eigenvalues -- 0.30205 0.30631 0.30761 0.30878 0.31233 Alpha virt. eigenvalues -- 0.31504 0.31961 0.32304 0.32523 0.32956 Alpha virt. eigenvalues -- 0.33487 0.33721 0.34297 0.34421 0.34630 Alpha virt. eigenvalues -- 0.34932 0.35383 0.35793 0.36081 0.36284 Alpha virt. eigenvalues -- 0.36636 0.37100 0.37301 0.37471 0.38061 Alpha virt. eigenvalues -- 0.38421 0.38840 0.39521 0.39610 0.40627 Alpha virt. eigenvalues -- 0.40841 0.41346 0.41624 0.41860 0.42338 Alpha virt. eigenvalues -- 0.42762 0.43420 0.43682 0.43888 0.44743 Alpha virt. eigenvalues -- 0.45246 0.45469 0.46462 0.47462 0.47661 Alpha virt. eigenvalues -- 0.48567 0.49064 0.49472 0.49597 0.50071 Alpha virt. eigenvalues -- 0.51417 0.51506 0.51943 0.52410 0.53120 Alpha virt. eigenvalues -- 0.53238 0.54102 0.54961 0.55659 0.56045 Alpha virt. eigenvalues -- 0.56751 0.56880 0.57691 0.58422 0.58891 Alpha virt. eigenvalues -- 0.59233 0.59926 0.60057 0.60152 0.60613 Alpha virt. eigenvalues -- 0.61138 0.61315 0.61502 0.61966 0.62475 Alpha virt. eigenvalues -- 0.62642 0.62852 0.63551 0.63771 0.64155 Alpha virt. eigenvalues -- 0.64510 0.64982 0.65563 0.65992 0.66389 Alpha virt. eigenvalues -- 0.67113 0.67428 0.67688 0.67967 0.68698 Alpha virt. eigenvalues -- 0.69103 0.69499 0.69960 0.70290 0.70387 Alpha virt. eigenvalues -- 0.71120 0.71339 0.71812 0.72768 0.72895 Alpha virt. eigenvalues -- 0.73269 0.74183 0.74302 0.74841 0.75379 Alpha virt. eigenvalues -- 0.75868 0.76721 0.77069 0.77208 0.78167 Alpha virt. eigenvalues -- 0.78231 0.78587 0.79466 0.79754 0.80110 Alpha virt. eigenvalues -- 0.80845 0.82000 0.82257 0.82869 0.83505 Alpha virt. eigenvalues -- 0.83987 0.85279 0.85733 0.86305 0.87020 Alpha virt. eigenvalues -- 0.87530 0.87755 0.88166 0.88364 0.89116 Alpha virt. eigenvalues -- 0.89812 0.89985 0.90432 0.91112 0.91397 Alpha virt. eigenvalues -- 0.91629 0.92239 0.92619 0.93010 0.93543 Alpha virt. eigenvalues -- 0.93881 0.94607 0.95020 0.95145 0.95852 Alpha virt. eigenvalues -- 0.96657 0.96994 0.97442 0.98089 0.98680 Alpha virt. eigenvalues -- 0.99243 0.99745 0.99991 1.00612 1.01157 Alpha virt. eigenvalues -- 1.01982 1.02145 1.02812 1.03600 1.03646 Alpha virt. eigenvalues -- 1.04127 1.04719 1.05118 1.05932 1.06280 Alpha virt. eigenvalues -- 1.07181 1.08036 1.09129 1.09507 1.10148 Alpha virt. eigenvalues -- 1.11221 1.11528 1.13241 1.13325 1.14219 Alpha virt. eigenvalues -- 1.14738 1.15539 1.16730 1.18273 1.18529 Alpha virt. eigenvalues -- 1.19045 1.20806 1.21807 1.22554 1.23785 Alpha virt. eigenvalues -- 1.24944 1.25386 1.26774 1.27289 1.28581 Alpha virt. eigenvalues -- 1.28890 1.30138 1.30727 1.31554 1.31907 Alpha virt. eigenvalues -- 1.33776 1.34796 1.37211 1.37778 1.39055 Alpha virt. eigenvalues -- 1.39207 1.40239 1.41200 1.44325 1.44897 Alpha virt. eigenvalues -- 1.45177 1.45813 1.46444 1.46893 1.47250 Alpha virt. eigenvalues -- 1.47535 1.47981 1.48956 1.49222 1.50304 Alpha virt. eigenvalues -- 1.50456 1.51492 1.51830 1.52752 1.53781 Alpha virt. eigenvalues -- 1.54678 1.55134 1.55961 1.57168 1.57760 Alpha virt. eigenvalues -- 1.58551 1.59023 1.59881 1.60177 1.61401 Alpha virt. eigenvalues -- 1.61869 1.62598 1.63148 1.63633 1.64338 Alpha virt. eigenvalues -- 1.65059 1.65761 1.66023 1.66648 1.67780 Alpha virt. eigenvalues -- 1.68134 1.68520 1.69293 1.70963 1.71482 Alpha virt. eigenvalues -- 1.71976 1.72615 1.73167 1.73268 1.73839 Alpha virt. eigenvalues -- 1.74503 1.74873 1.75486 1.76256 1.77169 Alpha virt. eigenvalues -- 1.79175 1.79603 1.80386 1.81322 1.82779 Alpha virt. eigenvalues -- 1.83240 1.84183 1.85022 1.85430 1.87219 Alpha virt. eigenvalues -- 1.87282 1.88864 1.89046 1.91146 1.91328 Alpha virt. eigenvalues -- 1.91970 1.93099 1.93126 1.93503 1.94017 Alpha virt. eigenvalues -- 1.94604 1.94872 1.96063 1.96634 1.97236 Alpha virt. eigenvalues -- 1.97797 1.97863 2.00373 2.02370 2.02716 Alpha virt. eigenvalues -- 2.03456 2.03723 2.05040 2.05518 2.06426 Alpha virt. eigenvalues -- 2.06582 2.07836 2.07952 2.08317 2.09290 Alpha virt. eigenvalues -- 2.09657 2.10544 2.11103 2.12688 2.13356 Alpha virt. eigenvalues -- 2.14774 2.18049 2.19170 2.21218 2.21646 Alpha virt. eigenvalues -- 2.22594 2.24194 2.25187 2.27918 2.28448 Alpha virt. eigenvalues -- 2.29899 2.30144 2.30897 2.31294 2.31620 Alpha virt. eigenvalues -- 2.33053 2.34058 2.36573 2.38189 2.38895 Alpha virt. eigenvalues -- 2.41081 2.41568 2.41719 2.42495 2.43961 Alpha virt. eigenvalues -- 2.44929 2.46528 2.48212 2.49516 2.51694 Alpha virt. eigenvalues -- 2.55265 2.57453 2.58561 2.58743 2.58879 Alpha virt. eigenvalues -- 2.59904 2.60083 2.61815 2.62305 2.63086 Alpha virt. eigenvalues -- 2.64224 2.65374 2.66114 2.66346 2.66871 Alpha virt. eigenvalues -- 2.68032 2.68268 2.69164 2.70238 2.70350 Alpha virt. eigenvalues -- 2.71383 2.71779 2.72836 2.73033 2.74933 Alpha virt. eigenvalues -- 2.75744 2.76060 2.76698 2.77359 2.77670 Alpha virt. eigenvalues -- 2.79001 2.79802 2.80561 2.81028 2.82771 Alpha virt. eigenvalues -- 2.83854 2.84758 2.85720 2.86440 2.86907 Alpha virt. eigenvalues -- 2.87859 2.88343 2.89855 2.90405 2.91316 Alpha virt. eigenvalues -- 2.92566 2.94071 2.95172 2.96436 2.96880 Alpha virt. eigenvalues -- 2.97416 2.98517 2.98971 3.01070 3.01859 Alpha virt. eigenvalues -- 3.04171 3.05538 3.05816 3.06989 3.07638 Alpha virt. eigenvalues -- 3.08869 3.09769 3.10730 3.11017 3.11872 Alpha virt. eigenvalues -- 3.14268 3.14694 3.17417 3.18369 3.18689 Alpha virt. eigenvalues -- 3.19152 3.19995 3.23309 3.24943 3.26005 Alpha virt. eigenvalues -- 3.29615 3.32323 3.34296 3.37013 3.40907 Alpha virt. eigenvalues -- 3.42743 3.44616 3.45619 3.49464 3.51444 Alpha virt. eigenvalues -- 3.54249 3.55670 3.57493 3.59333 3.62422 Alpha virt. eigenvalues -- 3.65485 3.66843 3.67092 3.70731 3.74225 Alpha virt. eigenvalues -- 3.78102 3.79898 3.80972 3.82174 3.83784 Alpha virt. eigenvalues -- 3.85087 3.86444 3.88585 3.90028 3.91934 Alpha virt. eigenvalues -- 3.95066 3.95276 3.95895 3.97343 3.97605 Alpha virt. eigenvalues -- 3.98048 3.99826 4.01081 4.04326 4.04662 Alpha virt. eigenvalues -- 4.07686 4.10242 4.12471 4.12864 4.14007 Alpha virt. eigenvalues -- 4.16742 4.18112 4.24489 4.26482 4.41799 Alpha virt. eigenvalues -- 4.47555 4.54202 4.60926 4.65445 4.80427 Alpha virt. eigenvalues -- 4.80678 4.83134 4.86067 4.87918 5.07362 Alpha virt. eigenvalues -- 5.11615 5.19434 5.43212 5.43963 5.67219 Alpha virt. eigenvalues -- 6.34418 6.40374 6.44782 6.51820 6.70349 Alpha virt. eigenvalues -- 6.79729 7.99976 17.25384 17.47475 17.50956 Alpha virt. eigenvalues -- 23.50770 23.56425 23.69076 23.74883 23.79592 Alpha virt. eigenvalues -- 23.85783 23.86641 23.90010 23.91468 23.94618 Alpha virt. eigenvalues -- 23.95536 23.97062 23.98315 23.99771 24.03904 Alpha virt. eigenvalues -- 24.04633 24.07290 24.08720 24.14009 24.17918 Alpha virt. eigenvalues -- 24.44885 35.48279 35.53835 35.61905 35.68774 Alpha virt. eigenvalues -- 35.88106 49.94458 66.79851 66.83278 189.17865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.822110 -0.000111 -0.000850 0.060983 -0.074006 -0.001515 2 F -0.000111 9.128468 0.000440 -0.000142 0.000947 0.000160 3 F -0.000850 0.000440 9.061947 -0.003035 -0.003478 -0.000259 4 O 0.060983 -0.000142 -0.003035 7.915756 0.227191 0.003101 5 H -0.074006 0.000947 -0.003478 0.227191 0.571689 -0.001341 6 N -0.001515 0.000160 -0.000259 0.003101 -0.001341 6.528271 7 N 0.004905 0.000065 -0.011225 -0.002309 -0.009810 -0.024434 8 N 0.044683 0.001193 0.012934 0.092898 -0.030453 -0.033528 9 N 0.149832 -0.000006 -0.003769 0.003787 -0.001636 -0.000100 10 N 0.000040 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 C 0.002161 -0.003048 -0.001863 -0.004896 0.000291 0.297796 12 C 0.012858 -0.002121 0.000832 0.008765 0.006667 0.361393 13 C -0.249773 0.002274 0.035283 -0.380411 0.146579 0.004408 14 C -0.418068 0.012285 -0.147657 0.456770 -0.042326 0.119379 15 C 0.239178 -0.069925 -0.742981 0.123798 -0.095692 -0.046526 16 C -0.185380 -0.217260 -0.013166 0.035504 -0.034692 -0.011023 17 C -0.109045 0.498482 -0.003700 -0.006203 -0.038682 0.031013 18 C -0.002850 -0.203641 0.043997 0.006047 0.015566 -0.002802 19 C 0.096149 0.035664 -0.124690 0.060362 -0.034320 -0.000539 20 C 0.306472 -0.009892 0.783150 0.068315 -0.038802 -0.016381 21 C -0.625909 0.006511 0.151982 -0.133377 0.050817 0.021490 22 C -1.833706 0.000279 0.068790 -0.355485 0.099710 0.027098 23 C -4.831357 0.000010 0.000821 0.015711 0.024106 -0.000400 24 C 3.885877 -0.000042 -0.013386 -0.079353 0.066024 0.001050 25 C 0.381507 0.000000 -0.000656 0.000723 0.008342 0.000016 26 C -0.385484 0.000000 -0.000075 -0.002418 0.008403 0.000005 27 C -0.245842 0.000000 0.000007 -0.000119 0.001241 -0.000000 28 C -0.029570 -0.000000 -0.000008 0.000061 0.000246 -0.000000 29 C 0.086557 -0.000000 -0.000024 0.000495 -0.001663 -0.000001 30 C 0.590654 -0.000001 0.000110 0.004547 -0.004986 -0.000011 31 C -0.020846 -0.000000 -0.000001 0.000003 0.000028 -0.000000 32 H 0.000228 0.000001 -0.000121 -0.000140 0.000219 -0.080700 33 H 0.004710 -0.000203 -0.000098 -0.008234 -0.003107 -0.061247 34 H 0.011480 -0.020497 0.002711 0.008224 -0.041850 0.004028 35 H 0.000027 -0.007198 0.003705 -0.000217 -0.000808 -0.000278 36 H 0.016269 -0.000289 0.017872 0.024488 0.012381 -0.000929 37 H -0.213724 -0.000000 -0.000013 -0.000571 -0.000303 -0.000001 38 H 0.043807 0.000000 0.000003 0.000083 0.000087 0.000000 39 H -0.001438 -0.000000 -0.000000 0.000000 0.000005 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-0.031021 -0.119831 0.477934 1.381703 17.703255 -7.189935 24 C -0.037539 0.124867 1.018063 -7.391779 -7.189935 18.705394 25 C -0.011690 0.029566 -0.055043 -0.207371 -1.138050 1.125089 26 C -0.002846 0.000981 0.142166 -1.715782 0.879815 -0.186474 27 C -0.000064 -0.001562 0.010607 0.589935 -0.330376 0.137670 28 C 0.000235 0.002279 -0.024310 -0.153166 -0.152158 -0.710614 29 C 0.004251 -0.004740 0.103171 -0.393219 0.228785 -0.046837 30 C 0.015447 0.030300 -0.299484 -0.200329 -2.006722 0.231740 31 C -0.000004 0.000014 -0.003770 0.036494 -0.011322 0.362629 32 H 0.007737 -0.008952 0.001359 0.000654 0.000036 0.000018 33 H -0.003959 0.013185 0.001361 0.006680 -0.004809 0.003658 34 H 0.098073 -0.018204 0.026131 0.006434 0.001059 -0.010107 35 H -0.026447 0.096391 -0.005102 -0.005263 -0.000044 -0.000554 36 H 0.118275 0.120287 0.323673 0.154024 -0.034048 -0.013068 37 H 0.000492 -0.000032 0.007523 0.138241 0.552582 -0.200573 38 H -0.000172 -0.000072 0.000219 -0.061287 -0.025455 -0.018614 39 H 0.000006 -0.000001 0.000182 0.005612 0.009929 0.001032 40 H -0.000211 -0.000385 0.002016 0.006876 0.005924 0.004028 41 H 0.003755 0.006734 -0.008701 -0.030789 -0.002597 0.019246 42 H 0.001696 0.029755 0.157502 0.120519 -0.002198 0.031345 43 H -0.024432 -0.161276 -0.136424 -0.105530 0.055133 -0.091377 25 26 27 28 29 30 1 S 0.381507 -0.385484 -0.245842 -0.029570 0.086557 0.590654 2 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000001 3 F -0.000656 -0.000075 0.000007 -0.000008 -0.000024 0.000110 4 O 0.000723 -0.002418 -0.000119 0.000061 0.000495 0.004547 5 H 0.008342 0.008403 0.001241 0.000246 -0.001663 -0.004986 6 N 0.000016 0.000005 -0.000000 -0.000000 -0.000001 -0.000011 7 N -0.000032 -0.000028 -0.000001 0.000000 0.000008 0.000089 8 N -0.002200 -0.000651 0.000019 0.000000 0.000169 0.001757 9 N -0.462362 -0.217087 -0.052662 0.006816 0.170451 0.460284 10 N 0.045853 0.050625 -0.041420 1.135147 0.031605 0.008603 11 C 0.000044 0.000027 -0.000001 0.000001 0.000003 0.000024 12 C -0.001250 -0.000509 -0.000002 -0.000001 0.000144 0.001141 13 C 0.009395 0.003754 -0.001372 -0.000061 -0.002418 -0.024827 14 C -0.320474 -0.207940 0.038065 -0.014577 0.054120 0.104044 15 C -0.006805 0.004882 0.003016 -0.000604 0.013573 0.022177 16 C -0.027482 -0.003896 0.000997 -0.000374 0.003053 -0.003866 17 C -0.005910 -0.000929 0.000033 -0.000090 0.000464 -0.001720 18 C 0.002113 0.000500 0.000024 0.000072 -0.000153 0.000632 19 C -0.011690 -0.002846 -0.000064 0.000235 0.004251 0.015447 20 C 0.029566 0.000981 -0.001562 0.002279 -0.004740 0.030300 21 C -0.055043 0.142166 0.010607 -0.024310 0.103171 -0.299484 22 C -0.207371 -1.715782 0.589935 -0.153166 -0.393219 -0.200329 23 C -1.138050 0.879815 -0.330376 -0.152158 0.228785 -2.006722 24 C 1.125089 -0.186474 0.137670 -0.710614 -0.046837 0.231740 25 C 9.681777 1.304173 -2.217496 0.610526 -2.025689 0.532592 26 C 1.304173 9.235169 -0.416888 0.646158 -0.626603 -0.776570 27 C -2.217496 -0.416888 10.992669 -1.073081 -1.914666 -0.369997 28 C 0.610526 0.646158 -1.073081 16.319394 0.447443 -0.263822 29 C -2.025689 -0.626603 -1.914666 0.447443 10.833078 -0.519737 30 C 0.532592 -0.776570 -0.369997 -0.263822 -0.519737 8.733091 31 C -2.053644 -1.717343 1.241752 -12.805195 -0.273517 -0.353041 32 H 0.000001 0.000001 -0.000000 0.000000 0.000000 0.000002 33 H 0.000160 -0.000064 -0.000009 -0.000002 0.000003 0.000089 34 H -0.001419 -0.000520 -0.000067 -0.000005 0.000087 0.000302 35 H -0.000013 -0.000009 0.000001 0.000000 0.000002 0.000009 36 H 0.061895 0.010484 0.004776 -0.000682 -0.033850 -0.026057 37 H -0.077495 -0.011159 0.035969 0.007935 -0.000390 -0.040044 38 H -0.039129 0.500091 0.009535 -0.017302 -0.037564 -0.015174 39 H 0.061046 -0.043274 0.262367 0.015976 0.067429 0.022001 40 H 0.054474 0.030421 0.066816 -0.028710 0.270056 -0.033269 41 H -0.110409 -0.018055 -0.041955 -0.024918 0.088800 0.428351 42 H 0.000906 0.001707 -0.000146 0.000082 -0.000291 -0.000864 43 H -0.004227 -0.002128 0.000424 -0.000534 -0.000284 -0.005909 31 32 33 34 35 36 1 S -0.020846 0.000228 0.004710 0.011480 0.000027 0.016269 2 F -0.000000 0.000001 -0.000203 -0.020497 -0.007198 -0.000289 3 F -0.000001 -0.000121 -0.000098 0.002711 0.003705 0.017872 4 O 0.000003 -0.000140 -0.008234 0.008224 -0.000217 0.024488 5 H 0.000028 0.000219 -0.003107 -0.041850 -0.000808 0.012381 6 N -0.000000 -0.080700 -0.061247 0.004028 -0.000278 -0.000929 7 N 0.000000 -0.090492 0.030273 0.004005 0.004378 -0.007548 8 N -0.000000 0.011746 -0.134820 0.023563 -0.000839 -0.008912 9 N -0.004741 -0.000004 -0.000057 0.000507 0.000075 -0.066700 10 N -0.996172 -0.000000 -0.000000 -0.000000 -0.000000 0.000006 11 C 0.000000 0.454158 0.026403 0.008421 0.000071 0.002509 12 C -0.000000 0.017938 0.440075 -0.015312 0.001156 -0.005837 13 C 0.000071 0.009935 -0.057531 -0.051597 -0.007054 0.008292 14 C -0.001007 0.000217 0.047442 -0.103186 -0.014031 -0.259343 15 C -0.000203 0.001754 0.033853 -0.257555 -0.024198 -0.161211 16 C 0.000024 0.002006 -0.008540 0.440012 -0.078770 -0.069939 17 C 0.000000 -0.005023 -0.014344 0.164743 -0.226025 -0.020448 18 C 0.000002 -0.007084 0.002199 -0.074738 0.507979 0.006690 19 C -0.000004 0.007737 -0.003959 0.098073 -0.026447 0.118275 20 C 0.000014 -0.008952 0.013185 -0.018204 0.096391 0.120287 21 C -0.003770 0.001359 0.001361 0.026131 -0.005102 0.323673 22 C 0.036494 0.000654 0.006680 0.006434 -0.005263 0.154024 23 C -0.011322 0.000036 -0.004809 0.001059 -0.000044 -0.034048 24 C 0.362629 0.000018 0.003658 -0.010107 -0.000554 -0.013068 25 C -2.053644 0.000001 0.000160 -0.001419 -0.000013 0.061895 26 C -1.717343 0.000001 -0.000064 -0.000520 -0.000009 0.010484 27 C 1.241752 -0.000000 -0.000009 -0.000067 0.000001 0.004776 28 C -12.805195 0.000000 -0.000002 -0.000005 0.000000 -0.000682 29 C -0.273517 0.000000 0.000003 0.000087 0.000002 -0.033850 30 C -0.353041 0.000002 0.000089 0.000302 0.000009 -0.026057 31 C 24.501398 0.000000 -0.000000 -0.000000 -0.000000 -0.000635 32 H 0.000000 0.509064 0.000453 -0.000572 -0.000457 0.000370 33 H -0.000000 0.000453 0.520783 -0.002512 0.000102 -0.001024 34 H -0.000000 -0.000572 -0.002512 0.625916 -0.001036 -0.010051 35 H -0.000000 -0.000457 0.000102 -0.001036 0.563723 -0.000315 36 H -0.000635 0.000370 -0.001024 -0.010051 -0.000315 0.582288 37 H 0.006822 -0.000000 -0.000262 0.000340 -0.000004 -0.000149 38 H 0.021136 0.000000 0.000018 -0.000038 -0.000000 0.000097 39 H -0.108178 -0.000000 -0.000000 -0.000000 0.000000 -0.000015 40 H -0.087300 -0.000000 0.000000 -0.000000 0.000000 0.001033 41 H 0.036398 0.000000 0.000005 0.000038 -0.000013 -0.012570 42 H 0.000022 -0.001022 0.002808 0.007121 -0.001306 -0.028838 43 H -0.000023 0.000677 -0.011601 -0.002193 0.000251 0.002292 37 38 39 40 41 42 1 S -0.213724 0.043807 -0.001438 -0.001008 0.012314 -0.006036 2 F -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000012 3 F -0.000013 0.000003 -0.000000 0.000003 0.000003 -0.028461 4 O -0.000571 0.000083 0.000000 -0.000003 0.000229 0.004500 5 H -0.000303 0.000087 0.000005 -0.000009 0.000152 -0.003900 6 N -0.000001 0.000000 -0.000000 -0.000000 0.000001 0.010019 7 N -0.000023 -0.000002 0.000000 0.000000 -0.000022 0.013739 8 N 0.000309 -0.000049 0.000001 -0.000003 0.000164 -0.060414 9 N -0.003071 0.001687 0.000002 -0.000835 0.009583 -0.006094 10 N -0.000031 -0.000108 0.000453 0.000602 -0.000510 -0.000000 11 C 0.000017 0.000001 -0.000000 -0.000000 0.000001 0.000720 12 C 0.000060 -0.000026 0.000000 -0.000001 0.000019 -0.012411 13 C -0.003345 0.001458 -0.000045 0.000061 0.000084 0.310238 14 C 0.008882 -0.006286 0.000496 0.000813 -0.008973 -0.088252 15 C -0.006427 -0.000293 0.000023 0.000346 -0.007633 -0.130983 16 C 0.004160 -0.000599 0.000010 0.000074 -0.002108 -0.017136 17 C 0.000525 -0.000073 0.000001 0.000021 -0.001130 0.009037 18 C -0.000095 0.000010 -0.000000 -0.000021 0.000445 0.001871 19 C 0.000492 -0.000172 0.000006 -0.000211 0.003755 0.001696 20 C -0.000032 -0.000072 -0.000001 -0.000385 0.006734 0.029755 21 C 0.007523 0.000219 0.000182 0.002016 -0.008701 0.157502 22 C 0.138241 -0.061287 0.005612 0.006876 -0.030789 0.120519 23 C 0.552582 -0.025455 0.009929 0.005924 -0.002597 -0.002198 24 C -0.200573 -0.018614 0.001032 0.004028 0.019246 0.031345 25 C -0.077495 -0.039129 0.061046 0.054474 -0.110409 0.000906 26 C -0.011159 0.500091 -0.043274 0.030421 -0.018055 0.001707 27 C 0.035969 0.009535 0.262367 0.066816 -0.041955 -0.000146 28 C 0.007935 -0.017302 0.015976 -0.028710 -0.024918 0.000082 29 C -0.000390 -0.037564 0.067429 0.270056 0.088800 -0.000291 30 C -0.040044 -0.015174 0.022001 -0.033269 0.428351 -0.000864 31 C 0.006822 0.021136 -0.108178 -0.087300 0.036398 0.000022 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.001022 33 H -0.000262 0.000018 -0.000000 0.000000 0.000005 0.002808 34 H 0.000340 -0.000038 -0.000000 -0.000000 0.000038 0.007121 35 H -0.000004 -0.000000 0.000000 0.000000 -0.000013 -0.001306 36 H -0.000149 0.000097 -0.000015 0.001033 -0.012570 -0.028838 37 H 0.487046 -0.027965 0.004392 -0.000732 0.003342 0.000207 38 H -0.027965 0.640324 -0.039219 0.004927 -0.009439 -0.000042 39 H 0.004392 -0.039219 0.527966 -0.005215 0.004322 -0.000000 40 H -0.000732 0.004927 -0.005215 0.522866 -0.031514 -0.000037 41 H 0.003342 -0.009439 0.004322 -0.031514 0.516701 0.000841 42 H 0.000207 -0.000042 -0.000000 -0.000037 0.000841 0.475043 43 H -0.000493 0.000295 -0.000006 0.000068 -0.001222 -0.039053 43 1 S -0.053536 2 F -0.000011 3 F 0.009043 4 O -0.000919 5 H 0.000184 6 N 0.000005 7 N -0.030450 8 N 0.010252 9 N 0.001387 10 N 0.000000 11 C -0.007100 12 C -0.000140 13 C 0.572915 14 C 0.125139 15 C -0.000056 16 C 0.071109 17 C 0.037055 18 C -0.011912 19 C -0.024432 20 C -0.161276 21 C -0.136424 22 C -0.105530 23 C 0.055133 24 C -0.091377 25 C -0.004227 26 C -0.002128 27 C 0.000424 28 C -0.000534 29 C -0.000284 30 C -0.005909 31 C -0.000023 32 H 0.000677 33 H -0.011601 34 H -0.002193 35 H 0.000251 36 H 0.002292 37 H -0.000493 38 H 0.000295 39 H -0.000006 40 H 0.000068 41 H -0.001222 42 H -0.039053 43 H 0.575278 Mulliken charges: 1 1 S -0.482748 2 F -0.152402 3 F -0.094116 4 O -0.144506 5 H 0.220986 6 N -0.127219 7 N -0.041888 8 N 0.119512 9 N 0.282499 10 N -0.147656 11 C -0.134396 12 C -0.025516 13 C -0.559631 14 C 0.543712 15 C 1.495701 16 C -0.053354 17 C -0.651957 18 C -0.061645 19 C 0.062270 20 C -1.219205 21 C -0.430511 22 C 0.177770 23 C 0.618789 24 C -0.998502 25 C 0.858647 26 C -0.482632 27 C -0.688198 28 C 2.107411 29 C -0.522102 30 C -0.241554 31 C -1.769850 32 H 0.175995 33 H 0.178165 34 H 0.178263 35 H 0.222112 36 H 0.294456 37 H 0.328058 38 H 0.075130 39 H 0.214140 40 H 0.217828 41 H 0.181026 42 H 0.247792 43 H 0.229328 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.482748 2 F -0.152402 3 F -0.094116 4 O 0.076481 6 N -0.127219 7 N -0.041888 8 N 0.119512 9 N 0.282499 10 N -0.147656 11 C 0.041599 12 C 0.152649 13 C -0.082512 14 C 0.543712 15 C 1.495701 16 C 0.124909 17 C -0.651957 18 C 0.160467 19 C 0.062270 20 C -1.219205 21 C -0.136055 22 C 0.177770 23 C 0.946847 24 C -0.998502 25 C 0.858647 26 C -0.407502 27 C -0.474058 28 C 2.107411 29 C -0.304273 30 C -0.060529 31 C -1.769850 APT charges: 1 1 S 0.205373 2 F -0.678327 3 F -0.282290 4 O -0.367800 5 H 0.151204 6 N -0.463893 7 N -0.238487 8 N -0.369934 9 N -0.161241 10 N -0.425654 11 C 0.233664 12 C 0.338615 13 C 0.433625 14 C 0.074128 15 C 0.202605 16 C -0.190562 17 C 0.673635 18 C 0.297530 19 C -0.429832 20 C 0.097146 21 C 0.235285 22 C 0.088905 23 C -0.457026 24 C 0.127308 25 C 0.132953 26 C -0.126999 27 C 0.022773 28 C -0.001234 29 C -0.009724 30 C -0.151500 31 C 0.279415 32 H 0.074434 33 H 0.093838 34 H 0.084953 35 H 0.036101 36 H 0.053610 37 H 0.115840 38 H 0.070774 39 H 0.053001 40 H 0.055243 41 H 0.091265 42 H 0.041434 43 H -0.010156 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.205373 2 F -0.678327 3 F -0.282290 4 O -0.216596 6 N -0.463893 7 N -0.238487 8 N -0.369934 9 N -0.161241 10 N -0.425654 11 C 0.308098 12 C 0.432453 13 C 0.464904 14 C 0.074128 15 C 0.202605 16 C -0.105608 17 C 0.673635 18 C 0.333631 19 C -0.429832 20 C 0.097146 21 C 0.288895 22 C 0.088905 23 C -0.341186 24 C 0.127308 25 C 0.132953 26 C -0.056225 27 C 0.075774 28 C -0.001234 29 C 0.045519 30 C -0.060235 31 C 0.279415 Electronic spatial extent (au): = 102113.2881 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1435 Y= -5.6470 Z= 2.8093 Tot= 6.3088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.5630 YY= -264.9154 ZZ= -215.0583 XY= -9.3058 XZ= 25.6809 YZ= -40.4145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.2825 YY= -42.0698 ZZ= 7.7873 XY= -9.3058 XZ= 25.6809 YZ= -40.4145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1182.1314 YYY= -5112.6727 ZZZ= -5328.9074 XYY= -533.9721 XXY= -1439.2388 XXZ= -1219.4561 XZZ= -62.4377 YZZ= -2351.1827 YYZ= -1958.2828 XYZ= 112.7984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7808.1840 YYYY= -75791.0826 ZZZZ= -110213.3710 XXXY= -8583.7114 XXXZ= -5722.0592 YYYX= -10369.6990 YYYZ= -36807.3591 ZZZX= -2126.0357 ZZZY= -50646.4512 XXYY= -12743.2747 XXZZ= -13120.2039 YYZZ= -35132.8522 XXYZ= -9492.2639 YYXZ= -1626.9218 ZZXY= -930.3206 N-N= 2.799198710427D+03 E-N=-9.711909828593D+03 KE= 1.749335859668D+03 Exact polarizability: 213.829 -34.077 346.880 -30.001-117.724 789.092 Approx polarizability: 384.821-267.8511673.692 310.390********2993.538 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 --- -3.0605 0.0009 0.0015 0.0018 0.9331 1.4388 Low frequencies --- 13.2215 16.2133 25.7375 Diagonal vibrational polarizability: 136.0002423 81.5617936 103.8921187 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 -- 13.1861 16.2125 25.7367 Red. masses -- 7.0047 4.9396 7.4721 Frc consts -- 0.0007 0.0008 0.0029 IR Inten -- 0.2647 0.2043 1.1569 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.00 -0.06 -0.01 -0.02 0.22 0.03 0.05 2 9 -0.15 -0.01 0.20 0.07 -0.07 -0.07 0.04 0.06 -0.08 3 9 0.10 -0.02 -0.01 -0.09 0.01 0.01 -0.04 0.03 0.00 4 8 0.12 -0.02 0.01 0.01 0.00 0.00 -0.09 0.04 0.00 5 1 0.12 -0.03 0.01 0.02 -0.02 -0.03 -0.10 0.05 0.06 6 7 -0.04 0.04 -0.11 0.07 0.05 0.04 -0.11 -0.12 0.03 7 7 -0.02 0.03 -0.08 0.01 0.05 0.04 -0.06 -0.08 -0.03 8 7 0.04 0.02 -0.08 0.01 0.05 0.03 -0.07 -0.05 0.00 9 7 0.10 -0.01 0.00 -0.04 -0.01 -0.00 0.02 0.02 0.02 10 7 -0.14 0.05 -0.08 0.15 0.03 0.04 -0.21 -0.07 -0.02 11 6 -0.07 0.04 -0.09 0.04 0.06 0.04 -0.08 -0.12 -0.01 12 6 0.02 0.02 -0.10 0.05 0.05 0.03 -0.10 -0.07 0.04 13 6 0.10 -0.00 -0.06 -0.02 0.04 0.03 -0.06 -0.00 -0.01 14 6 0.11 -0.02 0.01 -0.02 0.01 0.00 -0.07 0.04 -0.01 15 6 0.05 -0.02 0.05 -0.02 -0.01 -0.01 -0.04 0.04 -0.02 16 6 -0.02 -0.02 0.11 0.02 -0.04 -0.03 -0.02 0.04 -0.04 17 6 -0.09 -0.01 0.15 0.03 -0.05 -0.05 0.02 0.05 -0.06 18 6 -0.09 -0.01 0.16 -0.01 -0.05 -0.05 0.04 0.05 -0.07 19 6 -0.02 -0.02 0.10 -0.05 -0.03 -0.03 0.02 0.04 -0.05 20 6 0.04 -0.02 0.05 -0.05 -0.01 -0.01 -0.02 0.04 -0.02 21 6 0.16 -0.03 0.02 -0.04 -0.00 -0.00 -0.05 0.04 -0.00 22 6 0.11 -0.02 0.01 -0.05 -0.00 -0.01 0.04 0.03 0.02 23 6 -0.03 -0.01 -0.02 -0.06 -0.01 -0.02 0.26 0.02 0.06 24 6 0.02 -0.01 -0.01 -0.05 -0.01 -0.01 0.12 0.01 0.04 25 6 -0.01 0.00 -0.02 -0.03 -0.01 0.00 0.08 0.00 0.03 26 6 -0.17 -0.02 -0.04 -0.22 -0.05 -0.04 -0.08 -0.04 0.00 27 6 -0.20 -0.01 -0.05 -0.18 -0.05 -0.03 -0.15 -0.05 -0.01 28 6 -0.07 0.03 -0.05 0.06 0.01 0.02 -0.05 -0.03 0.01 29 6 0.09 0.04 -0.03 0.24 0.05 0.05 0.12 0.01 0.04 30 6 0.12 0.03 -0.02 0.20 0.04 0.05 0.18 0.02 0.06 31 6 -0.11 0.04 -0.06 0.10 0.02 0.03 -0.14 -0.05 -0.01 32 1 -0.12 0.06 -0.10 0.05 0.06 0.04 -0.08 -0.16 -0.03 33 1 0.06 0.02 -0.10 0.06 0.05 0.03 -0.12 -0.05 0.07 34 1 -0.02 -0.02 0.10 0.06 -0.04 -0.03 -0.03 0.05 -0.03 35 1 -0.15 -0.01 0.21 -0.00 -0.07 -0.07 0.08 0.05 -0.10 36 1 0.20 -0.03 0.03 -0.05 -0.00 0.00 -0.12 0.04 -0.02 37 1 -0.09 -0.01 -0.03 -0.06 -0.02 -0.02 0.38 0.01 0.07 38 1 -0.28 -0.04 -0.04 -0.41 -0.10 -0.07 -0.18 -0.06 -0.01 39 1 -0.33 -0.02 -0.07 -0.33 -0.08 -0.06 -0.29 -0.08 -0.04 40 1 0.19 0.07 -0.03 0.42 0.09 0.09 0.20 0.03 0.06 41 1 0.24 0.05 -0.00 0.34 0.07 0.07 0.30 0.05 0.08 42 1 0.10 -0.00 -0.06 -0.04 0.05 0.03 -0.04 -0.00 -0.04 43 1 0.14 -0.01 -0.10 -0.01 0.05 0.04 -0.07 0.01 0.01 4 5 6 A A A Frequencies -- 30.4115 38.3110 45.7219 Red. masses -- 8.0668 7.5309 8.7961 Frc consts -- 0.0044 0.0065 0.0108 IR Inten -- 0.4993 0.8984 0.7974 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.07 -0.06 0.12 -0.07 0.03 0.05 -0.10 -0.00 2 9 -0.17 0.01 0.10 -0.20 0.11 0.05 0.14 0.12 -0.10 3 9 -0.00 0.07 -0.08 0.03 -0.07 -0.02 -0.15 0.03 0.21 4 8 0.04 0.07 -0.01 -0.10 -0.05 -0.06 0.04 -0.01 -0.05 5 1 0.04 0.05 -0.05 -0.10 -0.05 -0.00 0.04 -0.02 -0.05 6 7 0.26 -0.23 0.18 0.16 0.09 0.02 0.08 -0.09 0.05 7 7 0.00 -0.12 -0.08 0.18 0.04 0.13 -0.18 -0.04 -0.09 8 7 0.06 -0.03 0.03 0.00 -0.01 0.05 0.01 0.00 -0.01 9 7 -0.01 0.05 -0.03 -0.10 -0.07 -0.04 -0.00 -0.10 -0.01 10 7 0.03 -0.12 0.03 0.03 0.15 -0.08 0.07 0.22 -0.11 11 6 0.13 -0.24 0.01 0.27 0.10 0.11 -0.13 -0.09 -0.04 12 6 0.21 -0.09 0.18 -0.00 0.03 -0.02 0.16 -0.03 0.07 13 6 0.01 0.10 -0.01 -0.07 -0.07 0.05 0.01 0.04 -0.02 14 6 0.01 0.08 -0.03 -0.09 -0.06 -0.03 0.01 -0.01 -0.00 15 6 -0.02 0.05 -0.02 -0.05 -0.02 -0.03 -0.01 0.03 0.04 16 6 -0.06 0.04 0.02 -0.11 0.02 -0.01 0.07 0.05 -0.04 17 6 -0.12 0.03 0.05 -0.12 0.06 0.02 0.05 0.09 -0.00 18 6 -0.14 0.03 0.04 -0.06 0.06 0.03 -0.07 0.10 0.13 19 6 -0.09 0.04 -0.01 0.01 0.02 0.01 -0.14 0.07 0.21 20 6 -0.03 0.05 -0.04 0.00 -0.02 -0.02 -0.10 0.04 0.15 21 6 -0.01 0.08 -0.03 -0.13 -0.07 -0.04 0.01 -0.07 0.01 22 6 -0.01 0.07 -0.04 -0.06 -0.08 -0.02 0.02 -0.10 -0.00 23 6 -0.02 0.04 -0.06 0.14 -0.06 0.04 0.02 -0.10 -0.00 24 6 -0.02 0.04 -0.04 0.01 -0.06 -0.00 -0.00 -0.10 -0.01 25 6 -0.01 0.01 -0.03 0.00 -0.04 -0.02 -0.02 -0.06 -0.03 26 6 -0.01 -0.02 -0.05 -0.02 -0.01 0.01 -0.01 -0.01 0.01 27 6 0.00 -0.05 -0.04 -0.02 0.04 -0.01 0.00 0.05 -0.01 28 6 0.01 -0.05 -0.00 0.01 0.05 -0.04 0.00 0.06 -0.07 29 6 0.01 -0.02 0.02 0.02 0.02 -0.07 -0.02 0.00 -0.11 30 6 0.00 0.01 0.01 0.02 -0.03 -0.05 -0.03 -0.06 -0.09 31 6 0.02 -0.09 0.02 0.02 0.10 -0.06 0.04 0.14 -0.09 32 1 0.12 -0.34 -0.04 0.41 0.15 0.16 -0.25 -0.14 -0.09 33 1 0.29 -0.04 0.29 -0.13 -0.00 -0.09 0.32 -0.01 0.14 34 1 -0.06 0.04 0.03 -0.17 0.02 -0.02 0.16 0.06 -0.13 35 1 -0.18 0.02 0.08 -0.06 0.10 0.06 -0.09 0.11 0.16 36 1 -0.01 0.08 -0.03 -0.20 -0.07 -0.05 -0.01 -0.07 0.06 37 1 -0.02 0.04 -0.08 0.26 -0.06 0.07 0.03 -0.10 0.00 38 1 -0.02 -0.02 -0.08 -0.05 -0.02 0.04 -0.01 -0.02 0.06 39 1 0.00 -0.07 -0.06 -0.04 0.06 0.01 0.02 0.09 0.03 40 1 0.02 -0.03 0.05 0.04 0.02 -0.10 -0.03 0.01 -0.16 41 1 -0.00 0.03 0.03 0.03 -0.05 -0.07 -0.05 -0.10 -0.12 42 1 -0.03 0.12 -0.09 -0.06 -0.09 0.11 -0.04 0.06 -0.05 43 1 0.01 0.17 0.06 -0.12 -0.11 0.05 0.04 0.08 -0.01 7 8 9 A A A Frequencies -- 57.5553 66.1192 88.9591 Red. masses -- 9.0262 6.5412 8.4457 Frc consts -- 0.0176 0.0168 0.0394 IR Inten -- 0.3945 1.0800 0.3009 Atom AN X Y Z X Y Z X Y Z 1 16 0.20 0.01 0.03 0.08 0.03 -0.01 -0.06 -0.03 -0.11 2 9 -0.05 -0.01 0.07 0.07 -0.04 -0.00 -0.05 -0.08 0.10 3 9 0.14 -0.01 -0.08 -0.09 0.06 0.05 -0.01 0.10 -0.05 4 8 0.06 0.02 0.02 0.04 0.03 0.02 0.06 0.10 0.04 5 1 0.06 -0.01 0.06 0.03 0.05 0.03 0.07 0.07 -0.02 6 7 -0.08 0.00 0.03 -0.17 -0.07 -0.04 -0.22 -0.04 0.14 7 7 -0.17 0.02 -0.02 0.30 -0.06 -0.01 0.09 0.02 0.07 8 7 0.01 0.03 0.03 0.01 -0.04 -0.03 0.03 0.07 0.12 9 7 -0.19 -0.01 -0.03 -0.01 0.03 -0.01 0.03 -0.08 0.04 10 7 0.33 0.04 0.07 0.16 -0.01 0.04 -0.07 0.23 -0.19 11 6 -0.21 0.00 -0.01 0.18 -0.08 -0.01 -0.06 -0.05 0.09 12 6 0.05 0.02 0.05 -0.26 -0.04 -0.05 -0.16 0.04 0.16 13 6 0.03 0.04 0.03 0.04 0.02 -0.04 0.02 0.15 0.09 14 6 0.03 0.02 0.02 0.05 0.03 0.00 0.01 0.10 0.05 15 6 0.03 0.01 0.01 0.03 0.02 0.01 0.01 0.07 0.02 16 6 -0.02 0.00 0.06 0.08 -0.00 -0.01 -0.01 0.03 0.07 17 6 0.02 -0.01 0.02 0.01 -0.01 0.02 -0.00 -0.03 0.03 18 6 0.11 -0.01 -0.06 -0.11 -0.01 0.09 0.06 -0.03 -0.09 19 6 0.16 -0.01 -0.10 -0.15 0.01 0.10 0.07 0.01 -0.13 20 6 0.11 0.00 -0.05 -0.07 0.03 0.06 0.03 0.06 -0.06 21 6 -0.04 0.03 0.00 0.07 0.04 0.01 -0.02 0.06 0.04 22 6 -0.04 0.01 -0.00 0.05 0.03 -0.00 -0.01 -0.01 -0.00 23 6 0.08 -0.01 0.00 0.00 0.02 -0.03 -0.01 -0.11 -0.08 24 6 -0.13 -0.02 -0.03 -0.04 0.02 -0.03 0.03 -0.13 -0.01 25 6 -0.20 -0.04 -0.04 -0.09 0.00 -0.03 0.06 -0.14 -0.00 26 6 -0.19 -0.04 -0.04 -0.09 -0.01 -0.04 0.07 -0.10 0.03 27 6 -0.12 -0.03 -0.03 -0.06 -0.02 -0.03 0.06 -0.04 0.01 28 6 -0.06 -0.02 -0.01 -0.04 -0.01 -0.01 0.05 -0.04 -0.05 29 6 -0.13 -0.03 -0.02 -0.08 -0.01 -0.01 0.06 -0.08 -0.09 30 6 -0.20 -0.04 -0.03 -0.11 -0.00 -0.02 0.07 -0.13 -0.06 31 6 0.13 0.01 0.03 0.06 -0.01 0.01 -0.00 0.06 -0.11 32 1 -0.34 -0.01 -0.04 0.35 -0.11 0.00 -0.06 -0.11 0.06 33 1 0.18 0.02 0.09 -0.52 -0.02 -0.08 -0.25 0.08 0.20 34 1 -0.09 0.00 0.11 0.16 -0.00 -0.05 -0.04 0.02 0.13 35 1 0.14 -0.01 -0.08 -0.17 -0.04 0.13 0.09 -0.06 -0.14 36 1 -0.12 0.03 -0.02 0.06 0.04 0.01 -0.03 0.06 0.09 37 1 0.19 -0.02 0.01 0.00 0.02 -0.03 -0.03 -0.14 -0.12 38 1 -0.22 -0.05 -0.05 -0.09 -0.01 -0.05 0.06 -0.10 0.06 39 1 -0.08 -0.03 -0.02 -0.05 -0.02 -0.04 0.05 -0.01 0.04 40 1 -0.11 -0.03 -0.01 -0.08 -0.01 -0.00 0.06 -0.08 -0.13 41 1 -0.23 -0.04 -0.04 -0.12 0.00 -0.02 0.07 -0.17 -0.08 42 1 0.03 0.04 0.03 0.05 0.03 -0.10 -0.02 0.17 0.04 43 1 0.03 0.03 0.02 0.06 0.06 -0.01 0.02 0.20 0.14 10 11 12 A A A Frequencies -- 101.7648 127.3497 139.5844 Red. masses -- 6.7063 7.7215 9.9501 Frc consts -- 0.0409 0.0738 0.1142 IR Inten -- 1.3421 1.6158 0.5412 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 -0.03 0.08 -0.06 -0.02 -0.03 -0.01 2 9 -0.03 -0.02 0.02 0.07 -0.03 -0.06 -0.18 0.04 0.07 3 9 -0.10 0.05 0.06 0.10 0.01 -0.15 -0.23 -0.00 0.19 4 8 -0.03 0.03 0.01 -0.19 0.03 0.06 -0.02 -0.03 -0.04 5 1 -0.04 0.02 0.11 -0.21 0.13 0.01 -0.02 -0.02 -0.07 6 7 0.18 -0.03 -0.07 0.06 0.06 -0.01 -0.10 0.02 0.08 7 7 -0.01 0.00 -0.15 -0.08 -0.01 0.12 0.02 0.00 0.13 8 7 -0.13 0.03 -0.14 -0.00 -0.08 0.06 0.10 -0.02 0.12 9 7 0.15 -0.03 0.10 0.24 0.05 0.09 0.28 0.01 0.00 10 7 0.08 0.12 0.02 0.15 0.20 -0.04 0.19 -0.26 0.08 11 6 0.17 -0.03 -0.11 -0.04 0.07 0.07 -0.10 0.03 0.10 12 6 -0.00 0.01 -0.09 0.07 -0.04 -0.02 0.03 -0.01 0.09 13 6 -0.06 0.06 -0.13 -0.02 -0.16 0.06 0.01 -0.04 0.09 14 6 -0.04 0.03 0.02 -0.05 0.01 0.01 -0.02 -0.04 -0.03 15 6 -0.09 0.04 0.06 0.02 0.01 -0.03 0.02 -0.03 -0.05 16 6 -0.11 0.03 0.08 0.04 0.00 -0.04 0.01 -0.01 -0.06 17 6 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 -0.03 18 6 0.15 -0.01 -0.16 -0.15 -0.01 0.06 0.11 -0.00 -0.11 19 6 0.13 0.00 -0.14 -0.13 0.00 0.04 0.09 -0.01 -0.08 20 6 -0.03 0.03 -0.01 -0.00 0.01 -0.04 -0.02 -0.02 -0.00 21 6 0.10 -0.00 0.07 0.05 0.08 0.02 0.05 -0.04 -0.02 22 6 0.11 -0.01 0.08 0.12 0.09 0.04 0.16 -0.03 -0.00 23 6 -0.05 -0.04 0.03 0.04 0.02 -0.04 0.01 0.02 -0.00 24 6 0.04 -0.04 0.06 0.15 0.01 0.03 0.15 0.04 -0.01 25 6 -0.02 -0.05 0.06 0.05 -0.05 0.03 0.06 0.08 -0.06 26 6 -0.05 -0.04 0.07 -0.02 -0.07 0.01 -0.01 0.08 -0.07 27 6 -0.07 -0.03 0.06 -0.12 -0.09 -0.00 -0.11 0.08 -0.11 28 6 -0.07 -0.03 0.04 -0.13 -0.10 -0.01 -0.13 0.08 -0.13 29 6 -0.08 -0.05 0.02 -0.12 -0.10 -0.01 -0.10 0.08 -0.14 30 6 -0.05 -0.06 0.03 -0.03 -0.07 0.01 -0.00 0.07 -0.11 31 6 -0.01 0.03 0.03 -0.02 -0.00 -0.01 -0.02 -0.01 -0.07 32 1 0.30 -0.06 -0.10 -0.09 0.14 0.10 -0.18 0.05 0.10 33 1 -0.05 0.03 -0.08 0.14 -0.09 -0.08 0.06 -0.02 0.08 34 1 -0.19 0.03 0.16 0.10 0.00 -0.08 -0.03 -0.01 -0.05 35 1 0.30 -0.01 -0.29 -0.22 -0.02 0.12 0.20 0.02 -0.18 36 1 0.15 -0.00 0.10 0.14 0.08 -0.00 0.08 -0.05 -0.01 37 1 -0.14 -0.05 -0.00 -0.04 -0.00 -0.09 -0.12 0.04 -0.01 38 1 -0.03 -0.04 0.08 0.01 -0.07 0.02 0.02 0.09 -0.05 39 1 -0.07 -0.02 0.07 -0.14 -0.10 -0.00 -0.15 0.09 -0.10 40 1 -0.09 -0.05 0.00 -0.15 -0.10 -0.01 -0.13 0.07 -0.16 41 1 -0.05 -0.07 0.03 -0.00 -0.07 0.02 0.04 0.06 -0.12 42 1 -0.08 0.07 -0.18 0.08 -0.20 0.15 -0.01 -0.04 0.13 43 1 0.01 0.10 -0.15 -0.13 -0.27 0.03 -0.05 -0.05 0.13 13 14 15 A A A Frequencies -- 155.2383 164.4478 175.9872 Red. masses -- 7.9583 9.3217 9.3769 Frc consts -- 0.1130 0.1485 0.1711 IR Inten -- 5.1200 5.4459 1.4385 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.09 0.08 -0.00 0.09 -0.00 0.03 -0.12 0.10 2 9 -0.01 0.12 -0.17 -0.20 0.10 0.02 -0.08 -0.06 0.08 3 9 0.13 -0.09 -0.17 -0.17 -0.09 0.18 -0.08 0.29 -0.13 4 8 0.19 -0.04 -0.11 0.11 -0.06 -0.05 -0.08 0.04 -0.19 5 1 0.22 -0.16 -0.14 0.12 -0.10 -0.14 -0.11 0.13 0.05 6 7 -0.11 -0.04 0.08 -0.06 -0.00 -0.04 -0.03 0.01 -0.07 7 7 0.09 0.05 -0.08 0.06 -0.01 -0.00 0.03 -0.04 0.04 8 7 0.07 0.13 0.01 0.13 -0.02 0.00 0.13 -0.09 0.01 9 7 0.13 -0.05 0.04 -0.04 0.10 -0.03 -0.00 -0.09 0.01 10 7 0.09 0.02 0.11 -0.04 0.35 -0.07 -0.09 -0.00 0.09 11 6 -0.01 -0.06 -0.03 -0.05 0.00 -0.03 -0.06 0.02 -0.01 12 6 -0.05 0.08 0.11 0.06 -0.02 -0.02 0.09 -0.06 -0.06 13 6 0.01 0.20 -0.02 0.07 -0.02 -0.01 0.08 -0.11 0.01 14 6 0.01 -0.01 -0.05 0.05 -0.05 -0.06 0.04 0.01 -0.06 15 6 -0.03 -0.05 -0.08 0.08 -0.09 -0.12 0.14 0.14 -0.11 16 6 -0.06 -0.01 -0.10 0.09 -0.05 -0.16 0.18 0.10 -0.12 17 6 -0.06 0.04 -0.08 0.01 0.01 -0.07 0.01 0.03 -0.06 18 6 -0.10 0.05 0.01 0.07 0.01 -0.05 -0.10 0.03 -0.08 19 6 -0.06 -0.00 0.00 0.06 -0.03 -0.01 -0.07 0.05 -0.12 20 6 0.00 -0.05 -0.08 0.00 -0.08 -0.01 0.03 0.15 -0.12 21 6 -0.04 -0.09 -0.03 -0.01 -0.00 -0.07 0.06 -0.09 0.00 22 6 0.04 -0.08 0.02 -0.03 0.08 -0.03 0.05 -0.10 0.02 23 6 0.00 -0.02 0.09 0.01 0.10 -0.01 -0.09 -0.07 0.07 24 6 0.10 -0.01 0.07 -0.01 0.10 -0.01 -0.08 -0.06 0.03 25 6 0.06 0.01 0.07 -0.00 0.02 0.03 -0.08 -0.02 0.05 26 6 -0.01 0.02 0.08 0.02 -0.06 -0.01 -0.05 0.01 0.08 27 6 -0.10 0.01 0.06 0.01 -0.17 0.03 0.03 0.05 0.09 28 6 -0.12 0.01 0.05 -0.01 -0.19 0.13 0.05 0.05 0.10 29 6 -0.09 -0.00 0.04 -0.02 -0.12 0.19 0.03 0.02 0.07 30 6 0.00 0.00 0.06 -0.02 -0.01 0.14 -0.04 -0.01 0.06 31 6 -0.06 0.02 0.07 -0.01 -0.07 0.09 0.01 0.05 0.10 32 1 -0.01 -0.15 -0.08 -0.13 0.01 -0.03 -0.16 0.07 0.00 33 1 -0.10 0.14 0.19 0.09 -0.02 -0.03 0.15 -0.09 -0.10 34 1 -0.07 -0.01 -0.13 0.07 -0.05 -0.19 0.26 0.10 -0.11 35 1 -0.13 0.07 0.06 0.07 0.04 -0.03 -0.19 -0.01 -0.03 36 1 -0.08 -0.09 -0.02 -0.04 0.00 -0.13 0.06 -0.09 0.04 37 1 -0.05 -0.00 0.11 0.02 0.11 -0.00 -0.14 -0.05 0.08 38 1 0.02 0.02 0.10 0.03 -0.05 -0.09 -0.07 0.01 0.10 39 1 -0.13 0.01 0.06 0.03 -0.24 -0.02 0.05 0.05 0.10 40 1 -0.11 -0.01 0.02 -0.04 -0.13 0.27 0.05 0.03 0.05 41 1 0.03 0.01 0.06 -0.04 0.07 0.20 -0.07 -0.02 0.05 42 1 -0.13 0.24 -0.08 0.05 -0.01 -0.00 0.14 -0.14 0.06 43 1 0.09 0.31 0.04 0.06 -0.01 0.02 -0.01 -0.18 0.02 16 17 18 A A A Frequencies -- 189.6126 221.7428 244.1922 Red. masses -- 7.5963 7.2889 6.7765 Frc consts -- 0.1609 0.2112 0.2381 IR Inten -- 0.8347 4.6477 1.0002 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.02 -0.02 0.00 -0.08 0.13 0.01 -0.05 0.10 2 9 0.02 -0.09 0.13 0.13 -0.07 0.00 -0.07 -0.03 0.10 3 9 -0.00 0.10 0.04 0.02 0.10 -0.04 0.06 -0.01 0.02 4 8 0.01 0.01 -0.04 -0.01 -0.04 -0.15 -0.09 0.01 0.07 5 1 0.01 0.03 -0.08 -0.02 -0.06 0.12 -0.10 0.06 0.03 6 7 0.03 -0.01 -0.06 -0.03 0.00 0.03 0.07 -0.01 0.09 7 7 -0.00 -0.01 -0.05 0.02 -0.00 0.05 -0.12 0.06 -0.07 8 7 -0.02 -0.01 -0.05 0.04 -0.01 0.04 -0.23 0.11 -0.04 9 7 -0.17 -0.01 -0.06 0.02 0.04 -0.10 0.07 0.00 0.00 10 7 0.16 0.01 0.06 0.05 0.12 -0.14 0.02 0.02 -0.10 11 6 0.02 -0.01 -0.05 -0.02 0.01 0.04 0.07 -0.02 0.00 12 6 0.00 -0.01 -0.06 0.00 -0.01 0.03 -0.13 0.08 0.06 13 6 0.03 -0.01 -0.03 -0.02 -0.01 0.02 -0.09 0.07 0.00 14 6 0.03 0.00 -0.00 -0.02 -0.04 -0.03 -0.05 0.01 0.03 15 6 0.08 0.05 0.01 -0.09 0.06 0.11 0.14 -0.01 -0.09 16 6 0.11 0.03 0.02 -0.17 0.06 0.18 0.29 -0.02 -0.18 17 6 0.06 -0.01 0.04 -0.04 0.01 0.07 0.10 -0.01 -0.04 18 6 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.03 -0.01 0.06 19 6 0.03 0.02 0.00 -0.00 0.03 -0.01 0.03 -0.01 0.02 20 6 0.05 0.06 0.02 -0.04 0.07 0.05 0.10 -0.01 -0.03 21 6 -0.12 -0.02 -0.04 0.02 -0.11 -0.03 -0.08 -0.01 0.01 22 6 -0.25 -0.03 -0.07 0.03 -0.08 -0.03 0.05 -0.04 0.02 23 6 0.28 0.01 0.09 -0.07 0.09 0.08 -0.09 0.02 0.06 24 6 0.15 0.01 0.04 -0.01 0.13 -0.05 -0.01 0.04 -0.00 25 6 0.18 0.02 0.05 0.03 0.14 -0.08 -0.01 0.06 -0.04 26 6 0.08 0.02 0.04 0.07 0.03 -0.18 0.02 0.01 -0.09 27 6 -0.12 -0.01 -0.00 0.02 -0.13 -0.14 0.02 -0.06 -0.08 28 6 -0.20 -0.02 -0.03 -0.02 -0.16 -0.04 0.02 -0.07 -0.05 29 6 -0.10 -0.02 -0.02 -0.02 -0.04 0.06 0.01 -0.01 -0.00 30 6 0.10 0.01 0.02 0.02 0.12 0.01 -0.00 0.05 -0.02 31 6 -0.11 -0.00 -0.01 -0.00 -0.15 -0.05 0.02 -0.07 -0.06 32 1 0.03 -0.01 -0.05 -0.04 0.01 0.04 0.20 -0.09 -0.01 33 1 0.00 -0.02 -0.07 -0.00 -0.01 0.03 -0.20 0.12 0.12 34 1 0.14 0.03 0.03 -0.22 0.06 0.23 0.39 -0.02 -0.23 35 1 -0.04 -0.03 0.06 0.09 0.00 -0.09 -0.16 -0.01 0.18 36 1 -0.11 -0.02 -0.02 0.04 -0.11 -0.02 -0.16 -0.01 0.03 37 1 0.53 0.02 0.16 -0.14 0.15 0.15 -0.18 0.06 0.08 38 1 0.12 0.03 0.08 0.13 0.06 -0.28 0.04 0.02 -0.14 39 1 -0.19 -0.01 -0.01 0.04 -0.22 -0.21 0.03 -0.08 -0.10 40 1 -0.15 -0.03 -0.05 -0.04 -0.06 0.19 0.00 -0.02 0.06 41 1 0.16 0.01 0.02 0.02 0.20 0.07 -0.01 0.07 -0.01 42 1 0.04 -0.01 -0.04 -0.05 -0.01 0.03 -0.12 0.07 0.01 43 1 0.05 -0.02 -0.05 -0.04 0.00 0.05 0.01 0.07 -0.07 19 20 21 A A A Frequencies -- 274.6907 282.7807 291.5678 Red. masses -- 10.6821 6.2822 6.6272 Frc consts -- 0.4749 0.2960 0.3319 IR Inten -- 1.6983 1.4621 1.4914 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.16 -0.14 -0.02 0.06 -0.02 0.04 -0.04 2 9 -0.11 0.20 -0.14 -0.01 0.01 -0.02 0.01 0.03 0.01 3 9 -0.09 0.11 -0.13 -0.01 -0.01 -0.01 -0.02 0.13 -0.05 4 8 0.18 0.01 0.41 -0.08 0.01 0.07 0.33 -0.11 -0.09 5 1 0.21 -0.07 0.18 -0.08 0.09 -0.06 0.38 -0.38 -0.19 6 7 0.03 0.02 -0.09 -0.03 -0.01 -0.00 0.08 0.03 -0.00 7 7 -0.01 -0.06 0.06 0.06 0.02 -0.05 -0.16 -0.07 0.14 8 7 0.01 -0.12 -0.00 0.08 0.04 -0.01 -0.24 -0.13 0.03 9 7 -0.15 -0.01 0.05 0.06 0.02 0.02 0.11 0.03 0.02 10 7 0.10 -0.05 -0.13 -0.12 -0.04 -0.10 -0.06 -0.01 -0.00 11 6 -0.01 0.03 0.00 -0.01 -0.01 -0.04 0.04 0.04 0.11 12 6 0.04 -0.08 -0.10 0.04 0.03 0.01 -0.12 -0.09 -0.05 13 6 0.09 -0.03 0.01 0.02 0.01 -0.01 -0.04 -0.01 0.03 14 6 0.09 0.05 0.13 0.01 0.00 0.01 0.02 -0.06 0.00 15 6 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.02 0.00 0.01 16 6 -0.02 -0.01 -0.05 -0.01 -0.00 -0.00 0.01 0.02 0.02 17 6 -0.02 0.02 -0.07 -0.01 0.00 -0.01 0.02 0.02 0.01 18 6 -0.03 0.01 -0.07 -0.01 -0.00 -0.01 0.01 0.02 -0.00 19 6 -0.06 -0.01 -0.05 -0.01 -0.00 -0.01 0.00 0.00 0.00 20 6 -0.04 -0.01 -0.06 -0.00 -0.01 -0.01 0.01 0.02 0.01 21 6 0.07 0.07 0.12 0.07 -0.01 0.04 -0.11 -0.05 -0.06 22 6 -0.06 0.01 0.07 -0.02 -0.01 0.02 0.02 0.02 0.00 23 6 -0.07 -0.01 0.12 0.30 0.04 0.14 0.07 0.02 -0.01 24 6 -0.07 -0.00 0.05 0.13 0.04 0.05 0.08 0.02 0.01 25 6 0.05 -0.01 0.02 -0.11 0.00 -0.03 -0.04 -0.01 -0.01 26 6 0.10 -0.04 -0.02 -0.19 -0.05 -0.08 -0.08 -0.02 -0.01 27 6 0.01 -0.05 -0.06 0.02 -0.03 -0.04 -0.00 0.00 0.00 28 6 -0.06 -0.06 -0.14 0.22 0.01 -0.00 0.08 0.02 0.02 29 6 0.02 -0.01 -0.09 0.00 -0.01 -0.01 -0.01 -0.00 0.00 30 6 0.10 0.00 -0.05 -0.19 -0.02 -0.06 -0.08 -0.02 -0.01 31 6 -0.04 -0.06 -0.16 0.21 -0.00 -0.02 0.08 0.02 0.03 32 1 -0.03 0.11 0.04 -0.05 -0.04 -0.06 0.15 0.13 0.17 33 1 0.08 -0.13 -0.17 0.06 0.04 0.04 -0.16 -0.14 -0.14 34 1 -0.04 -0.02 -0.02 -0.01 -0.00 -0.01 -0.02 0.02 0.02 35 1 -0.02 -0.00 -0.09 0.01 -0.00 -0.02 0.00 0.02 0.00 36 1 0.06 0.07 0.16 0.20 -0.01 0.08 -0.20 -0.04 -0.14 37 1 -0.06 0.02 0.15 0.48 0.06 0.21 0.06 0.01 -0.03 38 1 0.16 -0.02 -0.03 -0.31 -0.07 -0.12 -0.14 -0.03 -0.02 39 1 -0.01 -0.01 -0.03 0.01 -0.04 -0.05 -0.01 -0.00 0.00 40 1 0.02 -0.02 -0.07 -0.01 -0.01 0.02 -0.01 -0.00 -0.00 41 1 0.16 -0.03 -0.08 -0.29 -0.04 -0.08 -0.13 -0.03 -0.02 42 1 0.15 -0.03 -0.09 0.00 0.01 0.02 -0.02 0.01 -0.11 43 1 0.10 -0.01 0.03 0.03 0.01 -0.02 0.01 0.05 0.06 22 23 24 A A A Frequencies -- 312.1327 342.4610 350.0955 Red. masses -- 9.3974 6.6572 5.5766 Frc consts -- 0.5394 0.4600 0.4027 IR Inten -- 2.7335 4.6411 6.5999 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.20 -0.17 0.01 0.08 -0.04 -0.03 0.00 0.02 2 9 -0.02 0.06 -0.04 -0.05 0.13 -0.06 -0.04 -0.02 -0.03 3 9 -0.03 0.03 -0.04 -0.04 0.24 -0.09 0.02 -0.17 0.03 4 8 -0.01 0.02 0.31 -0.09 -0.21 -0.06 0.04 0.14 -0.23 5 1 0.01 0.10 -0.21 -0.11 -0.12 0.05 0.02 0.18 0.03 6 7 0.03 0.01 0.04 -0.01 -0.02 0.11 0.04 0.02 0.05 7 7 -0.06 0.00 0.04 -0.02 0.08 -0.07 -0.11 -0.02 0.09 8 7 -0.09 -0.00 0.01 -0.05 0.14 -0.01 -0.13 -0.04 0.03 9 7 0.02 -0.11 -0.17 -0.09 0.04 -0.01 -0.12 -0.00 -0.01 10 7 -0.05 0.12 0.15 0.02 -0.01 0.01 0.02 -0.00 -0.01 11 6 0.02 0.01 0.05 0.02 -0.03 -0.00 0.02 0.02 0.09 12 6 -0.05 0.00 0.02 -0.06 0.10 0.11 -0.09 -0.03 0.02 13 6 0.02 0.00 0.01 -0.02 -0.09 0.01 0.05 0.01 0.02 14 6 0.05 0.04 0.04 0.03 -0.22 0.02 0.09 0.09 0.01 15 6 0.01 -0.01 0.00 0.04 -0.07 0.06 -0.02 0.03 -0.02 16 6 -0.02 -0.01 0.01 0.01 -0.05 0.02 0.02 0.00 -0.04 17 6 -0.01 -0.00 0.00 0.02 -0.04 0.01 -0.02 -0.01 -0.04 18 6 0.00 -0.01 -0.01 0.04 -0.06 0.02 -0.02 -0.00 -0.05 19 6 -0.01 0.01 -0.01 0.01 -0.11 0.04 -0.04 0.02 -0.04 20 6 -0.01 -0.01 -0.02 0.04 -0.05 0.05 -0.05 0.00 -0.03 21 6 0.15 0.02 0.01 0.23 -0.11 0.02 0.33 0.01 0.11 22 6 0.05 -0.14 -0.14 -0.02 0.04 0.02 -0.00 0.01 0.01 23 6 0.13 -0.06 -0.10 0.04 0.02 -0.03 0.08 0.00 0.04 24 6 0.03 -0.02 -0.12 -0.04 0.01 -0.01 -0.05 -0.00 0.00 25 6 -0.01 0.14 -0.10 0.00 -0.04 0.01 -0.01 -0.00 0.01 26 6 -0.01 0.15 -0.10 0.02 -0.02 0.03 0.02 -0.00 0.01 27 6 0.01 0.03 -0.03 0.01 0.01 0.02 0.01 -0.00 0.00 28 6 -0.03 -0.00 0.15 -0.02 0.01 -0.01 -0.02 -0.01 -0.02 29 6 -0.04 0.03 0.16 0.01 -0.01 -0.02 0.01 0.00 -0.00 30 6 -0.04 0.14 0.07 0.03 -0.03 0.00 0.03 0.01 0.00 31 6 -0.04 -0.03 0.20 -0.03 0.02 -0.02 -0.03 -0.01 -0.02 32 1 0.06 0.02 0.06 0.07 -0.13 -0.04 0.09 0.05 0.12 33 1 -0.06 -0.00 0.02 -0.10 0.17 0.21 -0.13 -0.04 -0.01 34 1 -0.02 -0.02 0.00 0.01 -0.05 0.03 0.06 0.01 -0.07 35 1 0.03 -0.02 -0.04 0.07 -0.05 0.00 -0.01 -0.01 -0.07 36 1 0.25 0.00 0.16 0.54 -0.10 -0.07 0.66 -0.00 0.21 37 1 0.20 -0.04 -0.06 0.12 0.01 -0.03 0.21 -0.00 0.07 38 1 -0.01 0.15 -0.14 0.03 -0.02 0.05 0.03 0.00 0.01 39 1 0.05 -0.09 -0.13 0.01 0.03 0.04 0.03 0.01 0.01 40 1 -0.05 0.02 0.20 0.02 -0.00 -0.04 0.02 0.01 0.00 41 1 -0.07 0.26 0.17 0.06 -0.04 -0.01 0.05 0.00 0.00 42 1 0.05 -0.00 -0.00 -0.11 -0.09 0.20 0.15 -0.01 -0.02 43 1 0.03 -0.01 -0.01 0.07 -0.15 -0.12 0.02 -0.03 -0.00 25 26 27 A A A Frequencies -- 362.2287 389.6165 406.5279 Red. masses -- 8.1102 3.9531 2.8908 Frc consts -- 0.6270 0.3536 0.2815 IR Inten -- 1.5228 7.8237 0.0999 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.00 0.00 0.00 2 9 0.08 -0.03 -0.18 -0.08 0.15 -0.09 -0.00 -0.00 0.00 3 9 -0.07 0.05 0.20 0.03 0.07 -0.00 0.00 0.00 0.00 4 8 0.00 0.02 0.01 -0.05 0.13 -0.13 -0.00 -0.00 0.00 5 1 0.00 0.03 0.03 -0.11 0.15 0.68 -0.00 -0.00 -0.00 6 7 0.01 -0.00 0.01 0.00 0.01 -0.03 -0.00 0.00 -0.00 7 7 -0.03 0.01 -0.00 0.00 -0.03 0.03 0.00 -0.00 0.00 8 7 -0.04 0.01 -0.00 0.01 -0.05 0.01 0.00 -0.01 0.00 9 7 -0.01 0.00 -0.00 0.03 -0.02 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 -0.01 0.02 0.01 -0.00 0.00 0.00 12 6 -0.02 0.01 0.01 0.02 -0.04 -0.03 0.00 -0.00 -0.00 13 6 0.02 -0.01 0.01 -0.00 0.08 -0.01 -0.01 0.01 -0.00 14 6 0.02 0.01 0.00 0.00 0.08 0.01 -0.01 -0.00 -0.00 15 6 0.11 0.03 -0.11 -0.01 -0.01 0.05 -0.00 -0.00 0.00 16 6 -0.11 0.01 0.05 0.04 -0.14 0.05 0.00 -0.00 -0.00 17 6 -0.25 -0.03 0.10 0.05 -0.16 0.03 0.00 -0.00 -0.00 18 6 -0.28 -0.03 0.21 0.06 -0.17 0.08 -0.00 -0.00 0.00 19 6 0.29 -0.07 -0.22 0.03 -0.11 0.03 0.00 -0.00 0.00 20 6 0.30 0.00 -0.18 0.02 -0.02 0.08 0.00 -0.00 0.00 21 6 0.02 0.00 -0.00 -0.07 0.05 -0.00 -0.00 -0.00 0.00 22 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 23 6 -0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 0.03 -0.01 0.00 -0.01 -0.00 -0.00 25 6 0.00 -0.01 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 26 6 0.00 -0.01 0.01 -0.01 0.02 -0.02 -0.19 -0.04 -0.04 27 6 -0.00 -0.00 0.01 -0.01 -0.00 -0.02 0.20 0.04 0.04 28 6 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.20 -0.04 -0.04 30 6 0.00 -0.01 -0.00 -0.02 0.02 -0.00 0.20 0.05 0.04 31 6 -0.00 0.00 -0.01 0.02 -0.01 0.02 -0.01 -0.01 -0.00 32 1 0.02 -0.01 0.01 -0.02 0.05 0.02 -0.01 0.01 0.00 33 1 -0.03 0.01 0.01 0.02 -0.06 -0.08 0.01 -0.01 -0.01 34 1 -0.11 0.01 0.10 0.14 -0.14 0.16 0.01 -0.00 -0.00 35 1 -0.45 0.05 0.42 0.00 -0.21 0.10 -0.00 0.00 0.01 36 1 0.01 0.00 0.00 -0.18 0.05 0.02 -0.00 -0.00 -0.00 37 1 0.00 0.01 0.01 -0.03 -0.02 -0.01 0.04 -0.01 0.00 38 1 -0.00 -0.01 0.01 -0.01 0.02 -0.03 -0.45 -0.10 -0.08 39 1 -0.00 0.01 0.01 -0.03 -0.02 -0.03 0.42 0.09 0.08 40 1 0.00 -0.00 -0.01 -0.02 -0.00 0.02 -0.44 -0.10 -0.08 41 1 0.01 -0.01 -0.00 -0.04 0.02 0.00 0.43 0.10 0.08 42 1 0.05 -0.02 0.04 -0.06 0.12 -0.16 -0.03 0.03 -0.03 43 1 0.02 -0.05 -0.02 0.03 0.21 0.08 0.01 0.05 0.02 28 29 30 A A A Frequencies -- 411.6320 435.6389 449.9098 Red. masses -- 2.1367 4.2705 4.5418 Frc consts -- 0.2133 0.4775 0.5417 IR Inten -- 1.1679 1.3836 43.7977 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.02 -0.05 0.05 -0.01 0.01 -0.02 2 9 0.00 -0.03 0.02 0.01 -0.02 0.02 -0.12 -0.17 -0.12 3 9 0.03 0.03 0.00 -0.00 -0.02 0.01 0.16 0.07 0.13 4 8 -0.05 -0.06 0.02 -0.02 -0.01 0.07 0.07 -0.03 0.04 5 1 -0.04 -0.04 -0.17 -0.07 0.01 0.58 0.04 -0.17 0.79 6 7 -0.01 0.02 -0.04 0.01 0.01 0.02 -0.01 -0.00 0.01 7 7 0.02 -0.04 0.06 -0.03 -0.00 0.03 0.01 0.01 -0.01 8 7 0.03 -0.07 0.03 -0.02 -0.01 0.01 0.01 0.01 -0.00 9 7 -0.02 0.01 0.01 -0.04 0.08 -0.15 -0.00 -0.02 0.01 10 7 0.01 0.00 -0.00 -0.08 -0.03 0.04 0.00 0.01 0.00 11 6 -0.02 0.03 0.02 0.00 0.01 0.03 -0.00 -0.01 -0.01 12 6 0.03 -0.05 -0.03 -0.02 -0.01 0.02 0.01 0.01 0.01 13 6 -0.10 0.16 -0.06 -0.00 0.04 -0.02 -0.02 -0.04 0.00 14 6 -0.05 -0.06 -0.01 0.03 -0.02 -0.03 -0.02 -0.02 0.02 15 6 -0.03 -0.01 0.01 0.02 0.00 -0.04 -0.04 0.08 -0.01 16 6 0.03 0.02 -0.05 -0.02 0.01 0.00 -0.03 0.12 -0.09 17 6 -0.00 0.02 -0.02 0.01 0.02 -0.01 -0.08 -0.01 -0.19 18 6 -0.02 0.02 0.02 0.01 0.02 -0.02 -0.00 0.02 -0.07 19 6 0.05 -0.01 -0.00 -0.02 0.02 0.01 -0.04 -0.09 0.08 20 6 0.02 -0.01 0.01 -0.00 0.01 -0.01 0.04 0.09 0.15 21 6 0.07 -0.04 0.02 0.08 0.00 -0.07 0.01 0.00 0.01 22 6 0.01 -0.00 0.01 -0.04 0.00 -0.12 0.00 0.01 0.01 23 6 0.02 0.00 -0.00 -0.11 0.12 -0.03 0.02 -0.03 0.00 24 6 -0.02 -0.00 -0.00 0.06 0.11 -0.08 0.00 -0.03 0.01 25 6 -0.02 -0.00 -0.00 0.18 -0.07 0.03 -0.01 0.01 -0.01 26 6 0.02 0.00 0.00 -0.01 -0.08 0.05 -0.00 0.02 -0.02 27 6 0.00 0.00 0.00 -0.10 -0.02 0.03 0.01 0.00 -0.01 28 6 -0.01 -0.00 -0.00 0.05 0.04 0.03 -0.00 -0.00 0.00 29 6 0.03 0.01 0.00 -0.08 -0.08 -0.06 0.00 0.01 0.01 30 6 -0.01 0.00 -0.00 0.02 -0.13 -0.00 -0.00 0.02 -0.00 31 6 -0.03 -0.01 -0.01 0.14 0.13 0.04 -0.01 -0.02 0.01 32 1 -0.06 0.08 0.04 0.01 0.02 0.04 -0.01 -0.02 -0.01 33 1 0.06 -0.09 -0.09 -0.04 -0.01 0.01 0.01 0.02 0.02 34 1 0.06 0.02 -0.09 -0.05 0.01 0.06 -0.00 0.11 0.05 35 1 -0.03 0.06 0.06 0.00 0.02 -0.01 0.08 0.20 -0.02 36 1 0.20 -0.04 0.02 0.16 -0.00 -0.05 0.02 0.00 0.00 37 1 0.06 -0.00 -0.00 -0.18 0.19 0.05 0.04 -0.04 -0.02 38 1 0.05 0.01 0.01 -0.12 -0.12 0.12 0.01 0.02 -0.03 39 1 0.01 0.00 0.00 -0.24 -0.02 0.03 0.02 -0.01 -0.02 40 1 0.06 0.01 0.01 -0.20 -0.10 -0.17 0.01 0.01 0.02 41 1 -0.00 -0.00 -0.00 -0.07 -0.18 -0.04 -0.00 0.03 0.00 42 1 -0.41 0.31 -0.39 -0.10 0.08 -0.11 0.02 -0.07 0.08 43 1 0.11 0.56 0.17 0.06 0.15 0.03 -0.07 -0.11 -0.03 31 32 33 A A A Frequencies -- 456.1958 461.3170 483.0691 Red. masses -- 1.6150 5.7954 5.1674 Frc consts -- 0.1980 0.7267 0.7105 IR Inten -- 12.3056 2.2476 6.3049 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 -0.01 0.05 0.05 -0.06 0.00 0.02 -0.01 2 9 0.05 0.02 0.06 0.02 0.01 0.04 0.02 -0.02 -0.00 3 9 -0.05 -0.04 -0.03 -0.04 -0.04 -0.04 -0.03 0.03 0.03 4 8 0.02 -0.03 0.00 0.02 -0.05 -0.04 -0.07 0.02 -0.03 5 1 -0.05 -0.09 0.94 0.00 -0.10 0.29 -0.09 0.15 0.01 6 7 -0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.00 7 7 -0.00 0.00 -0.00 0.03 0.00 -0.02 -0.03 -0.01 0.01 8 7 0.00 0.00 0.00 0.02 0.01 -0.00 -0.02 -0.01 0.00 9 7 0.01 -0.01 0.01 -0.08 -0.09 0.11 -0.02 -0.05 0.06 10 7 0.02 0.01 0.01 -0.09 -0.00 -0.07 -0.01 -0.00 -0.04 11 6 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.01 0.01 12 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.03 -0.01 -0.01 13 6 -0.01 -0.00 -0.00 -0.02 -0.02 0.01 0.05 0.07 0.00 14 6 0.00 -0.03 0.00 -0.02 -0.04 0.07 0.05 -0.02 0.00 15 6 0.01 -0.02 -0.02 -0.06 -0.01 0.06 0.25 -0.07 -0.19 16 6 0.01 0.00 0.00 0.06 0.02 -0.04 -0.15 0.01 0.08 17 6 0.03 0.05 0.02 0.02 0.04 -0.00 -0.05 0.03 0.02 18 6 -0.03 0.05 -0.01 -0.08 0.05 0.01 0.10 0.02 -0.10 19 6 -0.00 0.03 -0.03 0.07 0.01 -0.10 -0.23 -0.04 0.22 20 6 -0.00 -0.02 -0.06 -0.04 -0.01 -0.02 0.19 -0.08 -0.11 21 6 0.00 0.00 -0.01 0.03 -0.03 0.11 -0.02 0.01 0.01 22 6 0.03 0.02 0.01 -0.10 -0.01 0.08 -0.01 0.01 0.03 23 6 0.04 -0.02 0.01 -0.09 -0.13 -0.03 -0.01 -0.06 0.01 24 6 -0.01 -0.02 -0.00 0.04 -0.11 0.09 -0.01 -0.06 0.05 25 6 -0.06 -0.01 -0.02 0.21 0.14 0.05 0.03 0.05 0.02 26 6 -0.01 0.01 -0.01 0.03 0.09 -0.04 0.01 0.03 -0.00 27 6 0.04 0.01 -0.00 -0.14 -0.03 -0.07 -0.03 -0.00 -0.01 28 6 -0.02 -0.00 0.00 0.06 -0.00 -0.00 0.01 -0.01 -0.01 29 6 0.04 0.01 0.01 -0.16 0.04 0.01 -0.04 0.03 0.01 30 6 -0.01 0.00 -0.00 0.00 0.13 0.01 -0.00 0.06 0.01 31 6 -0.06 -0.02 -0.00 0.26 -0.05 0.05 0.06 -0.04 0.00 32 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 0.02 0.02 0.02 33 1 -0.01 0.01 0.01 0.04 0.01 -0.00 -0.05 -0.02 -0.03 34 1 -0.05 0.00 0.06 0.09 0.02 -0.09 -0.42 0.01 0.18 35 1 -0.09 0.02 0.02 -0.18 0.04 0.10 0.34 0.06 -0.28 36 1 -0.04 0.00 -0.05 0.13 -0.03 0.09 -0.07 0.01 -0.02 37 1 0.08 -0.03 0.00 -0.11 -0.21 -0.15 -0.01 -0.10 -0.04 38 1 0.03 0.02 -0.01 -0.08 0.07 -0.14 -0.00 0.03 -0.04 39 1 0.09 0.01 0.00 -0.32 -0.10 -0.13 -0.07 -0.01 -0.02 40 1 0.09 0.02 0.02 -0.36 -0.02 0.06 -0.08 0.01 0.04 41 1 0.02 0.02 0.01 -0.13 0.13 0.00 -0.02 0.05 0.01 42 1 -0.07 0.02 -0.02 -0.05 -0.01 0.02 -0.09 0.14 -0.16 43 1 0.03 0.04 0.01 0.01 -0.01 -0.00 0.19 0.24 0.06 34 35 36 A A A Frequencies -- 537.4845 538.4190 550.4621 Red. masses -- 6.8524 7.5586 6.2214 Frc consts -- 1.1663 1.2910 1.1107 IR Inten -- 109.6156 38.9438 9.7099 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.05 -0.08 -0.01 0.16 0.11 -0.08 -0.01 -0.01 2 9 -0.04 0.06 -0.04 -0.03 0.06 -0.03 0.01 0.01 0.01 3 9 0.06 -0.06 0.09 0.05 -0.06 0.08 0.02 0.01 0.02 4 8 0.03 -0.09 0.06 0.01 -0.08 0.05 0.05 -0.01 0.00 5 1 0.04 -0.20 0.10 0.04 -0.15 -0.16 0.08 -0.16 -0.02 6 7 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.02 -0.00 -0.00 7 7 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 8 7 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 7 0.03 0.01 0.00 0.03 -0.07 0.02 -0.14 -0.01 -0.04 10 7 0.06 -0.08 -0.18 -0.06 0.09 0.19 -0.09 -0.03 -0.01 11 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 12 6 0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.01 13 6 -0.08 -0.02 -0.02 -0.05 -0.01 -0.02 -0.12 -0.03 -0.02 14 6 -0.05 -0.03 -0.04 -0.04 -0.03 -0.03 -0.10 0.03 -0.06 15 6 0.02 0.15 -0.08 0.03 0.14 -0.07 -0.02 0.02 -0.04 16 6 0.03 -0.05 0.09 0.02 -0.04 0.10 0.02 -0.04 -0.00 17 6 0.07 -0.13 0.02 0.07 -0.12 0.02 -0.01 -0.03 0.04 18 6 0.02 -0.14 0.01 0.01 -0.13 -0.00 0.03 -0.04 0.03 19 6 -0.13 0.23 -0.06 -0.13 0.20 -0.05 -0.02 0.05 0.02 20 6 0.01 0.19 -0.12 0.01 0.18 -0.11 0.03 0.03 -0.03 21 6 0.03 -0.07 -0.03 0.02 -0.08 -0.02 0.01 0.04 -0.01 22 6 -0.06 -0.03 -0.03 -0.08 -0.04 -0.01 0.41 0.02 0.10 23 6 -0.01 0.06 -0.04 -0.02 -0.12 0.04 0.11 -0.00 0.03 24 6 -0.00 0.06 0.06 0.02 -0.10 -0.04 -0.19 -0.01 -0.05 25 6 -0.04 0.05 0.15 0.04 -0.05 -0.16 -0.03 -0.01 -0.01 26 6 -0.04 -0.01 0.15 0.03 0.02 -0.16 0.11 0.02 0.02 27 6 -0.01 -0.03 0.15 0.02 0.04 -0.16 -0.09 -0.03 -0.01 28 6 0.03 -0.02 -0.05 -0.02 0.03 0.05 -0.13 -0.04 -0.02 29 6 -0.02 0.09 0.09 0.03 -0.08 -0.09 -0.08 -0.03 -0.01 30 6 -0.05 0.08 0.11 0.04 -0.07 -0.12 0.10 0.01 0.02 31 6 0.01 -0.04 -0.18 -0.03 -0.00 0.20 0.25 0.10 0.03 32 1 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 33 1 0.03 0.01 0.01 0.03 0.00 0.01 0.05 0.00 0.02 34 1 0.06 -0.06 0.30 0.04 -0.05 0.27 0.05 -0.04 0.03 35 1 -0.07 -0.37 -0.09 -0.07 -0.34 -0.09 0.09 -0.08 -0.07 36 1 0.24 -0.07 0.00 0.23 -0.08 0.03 -0.33 0.05 -0.09 37 1 0.02 0.05 -0.04 -0.01 -0.16 -0.02 0.32 -0.00 0.08 38 1 -0.06 -0.01 0.09 0.03 0.02 -0.11 0.29 0.06 0.06 39 1 -0.06 0.07 0.22 0.06 -0.06 -0.24 0.01 -0.01 0.01 40 1 -0.05 0.07 0.21 0.05 -0.06 -0.21 0.03 -0.01 0.00 41 1 -0.06 0.04 0.08 0.03 -0.04 -0.09 0.27 0.05 0.06 42 1 -0.12 -0.01 -0.01 -0.11 0.01 -0.02 -0.04 -0.07 0.07 43 1 -0.07 0.01 -0.00 -0.03 0.03 0.00 -0.24 -0.12 -0.02 37 38 39 A A A Frequencies -- 562.9028 573.1432 575.7175 Red. masses -- 3.5018 5.0615 4.1940 Frc consts -- 0.6537 0.9796 0.8190 IR Inten -- 10.8224 11.3115 12.2991 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.05 0.01 0.01 0.04 -0.00 0.01 -0.01 0.00 2 9 -0.02 -0.01 0.05 -0.03 -0.00 -0.00 -0.02 -0.01 -0.00 3 9 -0.04 0.04 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 4 8 0.07 0.04 -0.03 -0.04 0.00 0.00 -0.03 -0.00 0.01 5 1 0.11 -0.16 -0.14 -0.05 0.11 -0.02 -0.05 0.10 -0.01 6 7 -0.02 -0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 7 7 0.05 -0.00 -0.00 -0.02 -0.00 -0.00 -0.03 0.00 0.00 8 7 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.02 0.02 0.08 -0.03 0.01 0.08 0.02 -0.00 10 7 0.00 0.01 0.01 -0.04 -0.10 0.03 -0.07 0.04 -0.06 11 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 12 6 0.04 0.00 0.00 -0.02 -0.00 -0.00 -0.03 -0.00 0.00 13 6 -0.14 -0.03 -0.01 0.09 0.02 0.01 0.08 0.01 0.00 14 6 -0.11 0.05 -0.02 0.07 -0.02 0.03 0.07 -0.02 0.00 15 6 -0.07 -0.04 0.01 -0.00 0.00 0.05 -0.01 -0.00 0.03 16 6 -0.08 -0.02 0.01 -0.04 0.03 0.03 -0.03 0.02 0.02 17 6 0.22 -0.00 -0.16 0.11 0.00 -0.10 0.07 -0.00 -0.07 18 6 0.00 0.01 0.07 -0.03 0.01 -0.00 -0.02 0.01 0.01 19 6 -0.02 -0.01 0.08 -0.00 -0.01 -0.02 0.02 0.00 -0.02 20 6 0.15 -0.06 -0.09 0.00 0.00 -0.01 -0.02 0.01 0.01 21 6 0.06 0.09 0.05 -0.03 -0.05 -0.00 -0.02 -0.02 -0.04 22 6 -0.05 0.05 -0.01 -0.10 -0.05 -0.02 -0.10 -0.00 -0.04 23 6 -0.01 0.01 -0.00 0.01 -0.02 0.02 0.01 0.03 -0.00 24 6 0.01 0.01 -0.00 0.01 -0.01 0.01 0.01 0.01 -0.00 25 6 0.01 -0.01 -0.01 -0.12 0.06 -0.05 -0.14 -0.09 0.01 26 6 -0.00 -0.01 -0.01 0.02 0.07 -0.02 0.04 -0.05 0.05 27 6 0.01 0.01 -0.02 0.01 -0.14 0.08 -0.02 0.10 -0.04 28 6 0.01 0.01 0.00 -0.12 -0.14 0.02 -0.19 0.04 -0.07 29 6 0.01 -0.00 -0.01 0.01 -0.15 0.04 -0.04 0.12 -0.02 30 6 -0.00 -0.01 -0.01 0.03 0.07 -0.02 0.05 -0.03 0.05 31 6 -0.02 -0.01 0.01 0.10 0.37 -0.11 0.23 -0.21 0.12 32 1 -0.03 -0.01 -0.02 0.01 0.00 0.01 0.02 0.00 0.01 33 1 0.09 0.00 0.01 -0.05 -0.00 -0.01 -0.06 0.00 -0.00 34 1 -0.44 -0.02 0.19 -0.19 0.03 0.11 -0.12 0.02 0.07 35 1 -0.33 0.02 0.38 -0.24 0.01 0.19 -0.17 0.01 0.15 36 1 0.28 0.08 0.09 0.03 -0.05 0.03 0.06 -0.02 -0.03 37 1 -0.01 0.03 0.03 -0.06 -0.04 -0.03 -0.07 0.04 0.00 38 1 -0.03 -0.01 -0.01 0.29 0.15 -0.11 0.36 0.02 0.20 39 1 -0.01 -0.00 -0.02 0.27 -0.18 0.05 0.26 0.25 0.08 40 1 -0.01 -0.00 -0.03 0.20 -0.13 0.20 0.27 0.20 -0.05 41 1 -0.03 -0.02 -0.01 0.23 0.22 0.10 0.40 -0.05 0.04 42 1 -0.01 -0.09 0.11 0.03 0.05 -0.05 0.03 0.04 -0.05 43 1 -0.29 -0.16 -0.02 0.16 0.08 0.02 0.14 0.07 0.01 40 41 42 A A A Frequencies -- 581.4098 597.4739 629.8420 Red. masses -- 3.6685 7.4988 8.1444 Frc consts -- 0.7306 1.5772 1.9036 IR Inten -- 10.2792 29.6719 107.3539 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.07 0.00 0.01 -0.12 -0.08 0.00 -0.19 -0.00 2 9 -0.04 -0.02 -0.01 -0.02 0.09 -0.01 -0.06 -0.10 -0.08 3 9 -0.01 -0.01 0.00 0.03 -0.09 0.06 -0.01 0.02 -0.03 4 8 -0.06 -0.01 0.03 -0.03 -0.07 -0.07 -0.05 -0.12 -0.04 5 1 -0.09 0.18 -0.10 -0.04 0.01 -0.14 -0.08 0.03 -0.05 6 7 0.02 0.01 0.02 -0.00 -0.01 -0.05 0.05 0.00 0.02 7 7 -0.05 0.00 0.01 0.03 -0.01 -0.04 -0.09 0.01 -0.02 8 7 0.01 -0.00 -0.00 -0.02 0.00 0.01 0.07 -0.00 0.01 9 7 -0.06 -0.06 -0.06 -0.06 0.19 0.07 -0.06 0.13 0.19 10 7 0.04 0.01 -0.03 -0.01 0.02 0.07 -0.01 0.01 0.05 11 6 0.01 0.01 0.02 0.00 -0.01 -0.04 0.02 0.00 0.01 12 6 -0.05 -0.00 0.01 0.03 0.00 -0.03 -0.09 0.01 -0.01 13 6 0.13 0.02 -0.01 0.04 0.03 0.10 0.14 0.00 0.02 14 6 0.11 -0.02 -0.02 0.02 -0.07 0.21 0.09 -0.09 -0.02 15 6 -0.02 0.00 0.06 0.06 0.07 0.16 0.02 -0.02 -0.08 16 6 -0.07 0.03 0.04 0.07 0.15 0.11 -0.06 -0.09 -0.02 17 6 0.17 -0.01 -0.15 0.07 0.01 -0.04 -0.00 -0.05 -0.04 18 6 -0.04 0.01 0.03 -0.15 -0.04 -0.18 0.09 0.02 0.15 19 6 0.03 0.02 -0.03 -0.15 -0.15 -0.10 0.11 0.31 0.01 20 6 -0.02 0.02 0.01 0.07 0.04 -0.09 -0.12 0.06 0.04 21 6 -0.03 -0.06 -0.07 -0.10 -0.06 0.18 -0.02 0.15 -0.03 22 6 0.20 -0.08 0.01 0.06 0.03 0.18 -0.00 0.32 0.12 23 6 0.01 -0.02 0.02 0.03 0.13 -0.07 0.02 -0.05 -0.04 24 6 -0.04 -0.02 -0.01 -0.01 0.11 -0.02 -0.01 -0.04 0.05 25 6 0.08 0.01 0.04 0.03 -0.03 -0.03 0.01 0.02 -0.03 26 6 -0.01 -0.01 0.03 0.02 -0.05 -0.07 0.02 0.03 -0.07 27 6 -0.01 0.01 0.02 0.01 0.01 -0.09 0.01 -0.02 -0.05 28 6 0.09 0.03 0.01 0.01 0.02 0.00 0.02 -0.01 0.01 29 6 -0.01 0.03 0.01 0.01 -0.01 -0.04 0.01 -0.04 -0.03 30 6 -0.02 -0.00 0.02 0.01 -0.05 -0.02 0.01 0.03 -0.05 31 6 -0.07 -0.07 -0.02 -0.03 0.03 0.05 -0.02 0.05 0.03 32 1 0.03 0.01 0.03 -0.01 -0.01 -0.04 0.02 -0.00 0.00 33 1 -0.12 0.00 0.00 0.07 -0.01 -0.05 -0.27 0.02 -0.03 34 1 -0.29 0.03 0.18 0.00 0.15 0.18 -0.11 -0.09 0.02 35 1 -0.36 -0.01 0.32 -0.23 -0.11 -0.15 0.02 -0.01 0.19 36 1 -0.35 -0.06 -0.11 -0.34 -0.05 0.05 0.03 0.19 -0.30 37 1 0.09 -0.05 -0.00 -0.03 0.23 0.05 -0.02 0.00 0.02 38 1 -0.20 -0.05 0.01 -0.00 -0.06 -0.04 -0.01 0.03 -0.11 39 1 -0.20 -0.00 0.01 -0.00 -0.01 -0.11 -0.02 -0.09 -0.10 40 1 -0.17 -0.01 -0.02 -0.00 -0.01 -0.11 -0.04 -0.05 -0.03 41 1 -0.18 -0.05 -0.03 -0.00 -0.07 -0.03 -0.03 0.05 -0.04 42 1 0.06 0.06 -0.09 -0.08 0.08 -0.01 -0.03 0.08 -0.10 43 1 0.21 0.10 0.01 0.22 0.15 0.08 0.30 0.17 0.05 43 44 45 A A A Frequencies -- 652.0751 660.1023 663.1456 Red. masses -- 7.0582 4.7824 5.3038 Frc consts -- 1.7682 1.2278 1.3742 IR Inten -- 209.1600 56.5658 35.6054 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.05 -0.06 -0.00 0.00 0.02 0.01 0.02 -0.04 2 9 -0.06 -0.11 -0.07 0.03 0.05 0.04 -0.01 -0.03 -0.02 3 9 -0.06 0.02 -0.07 0.02 0.00 0.03 -0.02 0.01 -0.02 4 8 0.00 0.06 -0.01 0.01 -0.01 0.01 0.02 0.03 0.00 5 1 -0.02 0.08 0.24 0.03 -0.09 -0.04 0.02 -0.04 0.09 6 7 -0.01 -0.01 -0.03 0.12 -0.01 -0.00 0.12 -0.02 -0.03 7 7 0.05 -0.01 -0.02 -0.16 0.00 -0.05 -0.13 -0.01 -0.06 8 7 -0.06 0.00 0.00 0.25 -0.00 0.06 0.23 -0.00 0.07 9 7 0.04 0.04 0.01 0.08 -0.03 0.02 -0.04 0.04 -0.03 10 7 -0.00 -0.01 0.03 0.01 -0.02 -0.00 -0.01 0.03 0.00 11 6 -0.01 -0.01 -0.03 0.02 -0.00 -0.02 0.01 -0.01 -0.04 12 6 0.04 -0.00 -0.02 -0.17 0.01 -0.05 -0.16 0.01 -0.07 13 6 0.04 0.02 0.08 -0.03 0.00 0.03 -0.02 0.02 0.09 14 6 -0.01 0.03 0.10 -0.05 0.02 -0.05 -0.07 0.03 0.04 15 6 -0.04 -0.03 -0.02 -0.01 0.01 0.00 -0.07 -0.00 0.03 16 6 -0.02 -0.09 -0.06 0.01 0.02 0.01 0.02 -0.03 -0.04 17 6 -0.04 -0.02 -0.01 0.01 0.01 0.01 -0.03 -0.00 0.01 18 6 0.12 0.05 0.14 -0.04 -0.02 -0.05 0.04 0.01 0.04 19 6 0.06 0.24 0.11 -0.03 -0.11 -0.03 -0.01 0.07 0.05 20 6 0.05 -0.02 -0.06 0.00 -0.00 0.01 0.08 -0.02 -0.06 21 6 -0.04 -0.21 0.16 0.01 0.05 -0.04 -0.00 -0.11 0.10 22 6 -0.03 -0.22 0.09 -0.05 0.03 -0.04 0.02 -0.12 0.05 23 6 0.01 0.09 -0.03 0.01 -0.04 0.01 -0.01 0.08 -0.02 24 6 -0.06 0.08 -0.02 -0.11 -0.03 -0.03 0.05 0.06 0.01 25 6 0.02 -0.05 0.02 0.02 -0.03 0.01 -0.01 0.03 -0.01 26 6 0.07 -0.18 -0.11 0.07 -0.11 -0.07 -0.06 0.11 0.09 27 6 0.03 0.02 -0.19 0.00 0.01 -0.13 -0.01 -0.01 0.15 28 6 0.00 0.05 -0.02 0.02 0.04 -0.01 -0.02 -0.04 0.01 29 6 -0.05 0.11 0.08 -0.06 0.10 0.10 0.06 -0.11 -0.11 30 6 -0.01 -0.07 0.17 -0.00 -0.03 0.16 0.01 0.02 -0.18 31 6 -0.02 0.13 -0.03 -0.02 0.10 -0.05 0.02 -0.12 0.06 32 1 -0.03 0.00 -0.03 -0.01 -0.00 -0.02 -0.05 -0.00 -0.05 33 1 0.13 -0.02 -0.03 -0.62 0.02 -0.13 -0.57 0.01 -0.17 34 1 -0.01 -0.09 -0.06 0.01 0.02 0.01 0.06 -0.03 -0.05 35 1 0.20 0.10 0.11 -0.05 -0.03 -0.06 0.11 0.03 -0.01 36 1 -0.10 -0.23 0.30 0.19 0.04 -0.00 -0.05 -0.12 0.19 37 1 0.16 0.09 0.01 0.27 -0.07 0.05 -0.10 0.12 0.00 38 1 0.03 -0.19 -0.06 -0.01 -0.13 -0.04 -0.01 0.13 0.06 39 1 -0.02 0.04 -0.17 -0.10 0.02 -0.13 0.05 -0.02 0.14 40 1 -0.06 0.12 0.00 -0.14 0.08 0.05 0.11 -0.10 -0.09 41 1 -0.02 -0.11 0.13 -0.06 -0.06 0.14 0.05 0.04 -0.17 42 1 0.09 0.01 0.08 -0.03 -0.01 0.09 0.01 -0.00 0.16 43 1 0.05 -0.03 0.03 -0.14 -0.00 0.11 -0.13 -0.02 0.14 46 47 48 A A A Frequencies -- 668.6176 690.2875 704.3748 Red. masses -- 3.1750 3.5448 5.3036 Frc consts -- 0.8363 0.9952 1.5503 IR Inten -- 0.8129 23.8781 30.3305 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.03 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.04 3 9 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.04 -0.00 0.02 4 8 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.01 5 1 0.00 -0.01 -0.05 -0.00 0.00 -0.01 -0.04 0.06 0.03 6 7 0.02 0.00 0.01 0.25 -0.00 0.05 -0.00 0.01 0.04 7 7 -0.02 0.00 0.00 0.23 0.00 0.04 -0.00 0.01 0.03 8 7 0.04 -0.00 0.00 -0.08 0.00 -0.02 -0.00 -0.01 -0.03 9 7 -0.18 -0.03 -0.04 0.00 -0.00 -0.00 0.04 -0.02 -0.01 10 7 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 11 6 -0.00 0.00 0.01 -0.26 0.01 -0.04 -0.01 0.01 0.04 12 6 -0.03 0.00 0.00 -0.11 0.01 -0.01 -0.01 -0.01 0.03 13 6 -0.02 -0.01 -0.02 -0.00 -0.01 -0.02 0.10 -0.01 -0.10 14 6 -0.00 0.00 -0.02 0.01 0.00 0.00 0.06 -0.03 -0.00 15 6 -0.02 0.00 0.01 0.01 -0.00 -0.00 -0.27 0.02 0.28 16 6 0.01 -0.00 -0.00 0.00 0.00 0.00 0.08 0.02 -0.02 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 -0.00 0.04 18 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.07 0.02 -0.04 19 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.10 0.07 0.09 20 6 0.02 0.00 -0.02 -0.01 0.00 0.01 0.26 -0.04 -0.23 21 6 0.04 0.02 0.01 -0.00 0.01 -0.00 -0.00 0.07 -0.07 22 6 0.09 0.01 0.01 -0.00 0.00 -0.00 -0.02 0.07 -0.05 23 6 -0.02 -0.03 -0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.00 24 6 0.29 -0.00 0.08 -0.00 -0.00 -0.00 -0.03 -0.03 -0.02 25 6 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 26 6 -0.06 -0.07 -0.06 0.00 0.00 0.00 0.01 0.01 0.01 27 6 0.06 0.01 -0.06 -0.00 0.00 0.00 -0.01 0.01 0.01 28 6 -0.07 -0.00 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 29 6 0.02 0.06 0.06 -0.00 0.00 0.00 -0.01 0.01 0.02 30 6 -0.07 -0.02 0.07 0.00 0.00 0.00 0.01 0.00 0.02 31 6 -0.00 0.06 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.02 32 1 -0.01 -0.00 0.00 -0.82 0.02 -0.13 -0.01 0.00 0.03 33 1 -0.10 0.01 -0.00 -0.32 0.02 -0.03 -0.02 0.01 0.06 34 1 0.03 -0.00 -0.02 -0.02 0.00 0.02 0.60 0.01 -0.31 35 1 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.04 0.02 -0.01 36 1 -0.18 0.03 -0.05 -0.00 0.01 -0.01 -0.17 0.08 -0.19 37 1 -0.73 -0.04 -0.20 0.01 -0.00 -0.00 0.05 -0.06 -0.01 38 1 0.12 -0.03 -0.03 -0.00 0.00 0.00 -0.01 0.01 0.02 39 1 0.28 0.07 -0.01 -0.00 0.00 0.00 -0.05 -0.00 -0.00 40 1 0.22 0.11 0.10 -0.00 0.00 0.00 -0.05 -0.00 0.02 41 1 0.07 0.01 0.09 -0.00 0.00 0.00 -0.01 0.01 0.03 42 1 -0.02 -0.01 -0.01 0.01 -0.01 -0.04 0.10 -0.01 -0.12 43 1 -0.04 -0.01 -0.01 0.01 -0.01 -0.02 0.14 0.00 -0.11 49 50 51 A A A Frequencies -- 734.2160 740.5407 764.4842 Red. masses -- 2.3067 6.0494 6.5835 Frc consts -- 0.7326 1.9546 2.2670 IR Inten -- 17.9603 51.7402 18.2785 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.02 0.03 0.06 0.00 -0.01 -0.01 2 9 -0.01 -0.00 -0.01 -0.06 -0.05 -0.08 -0.08 -0.05 -0.12 3 9 -0.00 -0.00 -0.00 -0.06 -0.06 -0.06 -0.17 -0.15 -0.17 4 8 -0.00 -0.01 -0.01 -0.01 -0.08 -0.07 0.02 0.03 0.02 5 1 -0.00 -0.01 -0.02 -0.00 -0.12 -0.05 0.04 -0.06 -0.02 6 7 0.00 -0.00 -0.01 0.01 -0.03 -0.11 -0.01 0.02 0.07 7 7 0.00 -0.00 -0.01 0.03 -0.03 -0.08 -0.03 0.03 0.03 8 7 -0.01 0.00 0.01 -0.06 0.02 0.08 0.09 -0.01 -0.04 9 7 0.00 -0.01 -0.01 0.02 -0.10 -0.14 0.01 0.02 0.03 10 7 -0.01 -0.01 -0.01 0.02 -0.02 -0.06 -0.00 0.01 0.02 11 6 0.00 -0.00 -0.01 0.01 -0.04 -0.10 -0.00 0.02 0.05 12 6 0.00 0.00 -0.01 0.02 0.04 -0.08 -0.01 -0.02 0.05 13 6 0.00 0.00 0.03 -0.07 0.04 0.33 -0.14 -0.07 -0.23 14 6 -0.00 -0.01 0.02 -0.02 -0.05 0.16 -0.01 0.02 -0.06 15 6 0.00 0.00 0.01 0.10 0.02 0.08 0.21 0.12 0.08 16 6 0.00 0.01 0.01 0.05 0.09 0.08 0.13 0.28 0.15 17 6 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 -0.01 -0.03 -0.00 18 6 0.00 0.00 -0.00 0.04 0.02 0.04 0.08 -0.03 0.12 19 6 -0.00 0.01 0.00 0.03 0.07 0.02 0.07 -0.05 0.08 20 6 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.02 -0.01 0.07 21 6 -0.01 0.03 -0.01 0.00 0.22 0.01 0.01 -0.03 -0.00 22 6 0.03 0.01 -0.00 0.05 0.03 -0.13 -0.03 -0.00 0.01 23 6 -0.12 -0.01 -0.03 0.04 -0.05 0.01 -0.00 0.00 0.00 24 6 0.01 -0.01 -0.00 0.02 -0.03 -0.09 -0.01 0.00 0.02 25 6 0.16 0.03 0.02 -0.02 -0.03 -0.05 0.00 0.01 0.02 26 6 -0.08 -0.01 -0.02 -0.00 0.06 0.04 0.00 -0.02 -0.00 27 6 0.09 0.03 0.01 -0.04 0.04 0.04 0.01 -0.02 -0.00 28 6 -0.18 -0.04 -0.03 0.03 0.02 0.03 -0.00 -0.01 -0.01 29 6 0.09 0.02 0.03 -0.03 -0.01 0.05 0.00 0.01 -0.01 30 6 -0.10 -0.02 -0.01 0.01 -0.03 0.07 -0.00 0.01 -0.02 31 6 0.05 0.01 0.00 0.00 -0.02 -0.05 -0.00 0.01 0.01 32 1 -0.00 -0.00 -0.01 -0.01 -0.01 -0.09 0.01 -0.01 0.04 33 1 0.01 -0.00 -0.01 0.11 -0.02 -0.16 -0.15 0.03 0.09 34 1 0.02 0.01 -0.00 0.11 0.09 0.12 0.13 0.27 0.43 35 1 -0.00 0.00 0.01 0.02 0.06 0.08 0.17 0.13 0.16 36 1 0.06 0.03 -0.00 0.21 0.22 0.01 -0.20 -0.03 0.00 37 1 0.76 -0.02 0.18 -0.23 -0.06 -0.08 0.05 0.00 0.02 38 1 -0.26 -0.05 -0.03 0.03 0.05 0.12 -0.01 -0.02 -0.03 39 1 0.24 0.05 0.04 -0.06 0.04 0.03 0.00 -0.01 -0.00 40 1 0.28 0.06 0.06 -0.06 -0.02 0.03 0.00 0.01 -0.00 41 1 -0.21 -0.04 -0.02 0.02 0.02 0.12 -0.00 -0.01 -0.03 42 1 -0.01 0.01 0.02 -0.23 0.10 0.27 -0.13 -0.08 -0.20 43 1 0.02 0.02 0.03 0.06 0.15 0.34 -0.15 -0.03 -0.18 52 53 54 A A A Frequencies -- 774.9075 785.9128 807.8179 Red. masses -- 2.2410 6.7095 3.5462 Frc consts -- 0.7929 2.4417 1.3634 IR Inten -- 29.9254 8.9019 52.4710 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 -0.00 0.03 -0.00 0.02 -0.00 2 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 3 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 0.03 0.03 4 8 -0.00 0.00 0.00 0.01 0.05 0.02 -0.01 -0.09 -0.07 5 1 0.00 0.00 -0.01 0.01 0.04 0.00 -0.01 -0.11 -0.07 6 7 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.01 0.01 0.06 7 7 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.02 0.04 0.02 8 7 -0.00 0.00 0.00 0.02 -0.01 -0.02 0.06 -0.01 -0.04 9 7 -0.05 0.00 -0.01 -0.01 0.14 0.04 0.05 -0.08 -0.06 10 7 0.01 -0.00 -0.01 0.05 -0.06 -0.17 0.00 -0.00 -0.01 11 6 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.02 0.04 12 6 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.04 13 6 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.01 -0.07 -0.16 14 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.13 15 6 -0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.07 0.01 16 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.04 -0.07 -0.03 17 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 18 6 0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.07 0.03 -0.00 19 6 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.08 -0.03 20 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.04 -0.01 -0.01 21 6 -0.01 -0.01 -0.01 -0.01 -0.13 0.04 0.03 0.21 0.18 22 6 0.03 0.00 0.01 -0.03 0.03 0.09 -0.04 -0.09 -0.04 23 6 -0.17 -0.01 -0.05 0.04 -0.08 -0.06 -0.02 0.06 0.02 24 6 0.17 0.00 0.03 0.02 -0.05 -0.13 -0.01 0.04 -0.02 25 6 -0.13 -0.03 -0.03 0.06 -0.06 -0.18 -0.01 -0.00 -0.01 26 6 0.03 0.02 0.00 -0.06 0.30 -0.01 -0.00 0.01 0.01 27 6 -0.06 -0.00 -0.02 -0.04 0.24 -0.02 -0.01 0.02 0.00 28 6 0.12 0.03 0.03 -0.05 0.04 0.11 0.00 0.01 0.01 29 6 -0.07 -0.02 0.00 0.02 -0.19 0.15 -0.00 -0.02 0.00 30 6 0.03 -0.00 0.02 0.01 -0.21 0.19 0.00 -0.03 0.01 31 6 -0.04 -0.01 -0.02 0.04 -0.05 -0.12 0.00 -0.01 -0.01 32 1 0.00 0.00 -0.00 0.00 0.00 0.02 0.01 -0.02 0.02 33 1 0.00 -0.00 -0.00 -0.04 0.00 0.03 -0.18 0.03 0.07 34 1 0.01 0.00 -0.00 -0.12 -0.01 0.05 -0.39 -0.07 0.12 35 1 -0.00 0.00 0.00 0.07 -0.00 -0.06 0.13 -0.03 -0.22 36 1 0.04 -0.01 0.00 -0.11 -0.13 0.02 -0.53 0.20 0.18 37 1 0.81 -0.00 0.21 -0.15 -0.02 -0.02 0.10 0.07 0.06 38 1 0.28 0.08 0.06 -0.18 0.25 0.25 0.01 0.01 0.04 39 1 -0.03 -0.01 -0.02 -0.02 0.10 -0.15 -0.00 0.01 -0.00 40 1 -0.01 -0.01 0.01 0.03 -0.18 -0.03 0.02 -0.01 -0.02 41 1 0.30 0.07 0.08 -0.15 0.03 0.39 0.03 -0.01 0.02 42 1 0.00 0.00 0.00 0.05 -0.03 -0.05 -0.08 -0.04 -0.24 43 1 0.00 -0.00 0.00 -0.03 -0.04 -0.09 0.12 0.04 -0.16 55 56 57 A A A Frequencies -- 840.4618 843.2452 851.3834 Red. masses -- 1.5678 1.4041 2.2002 Frc consts -- 0.6525 0.5882 0.9396 IR Inten -- 38.4428 20.3580 80.6519 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.02 0.00 0.00 -0.01 0.01 0.00 -0.03 2 9 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.02 3 9 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.02 -0.02 4 8 -0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.02 -0.07 -0.01 5 1 -0.00 -0.02 -0.01 0.00 -0.04 0.00 0.00 -0.20 0.01 6 7 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.02 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 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 9 7 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.02 -0.04 -0.02 10 7 -0.00 0.00 0.01 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 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.02 0.01 13 6 0.05 0.03 0.02 0.03 0.01 -0.01 0.13 0.03 -0.05 14 6 -0.03 0.00 -0.01 -0.02 0.01 0.00 -0.08 0.04 0.03 15 6 -0.04 0.01 0.04 -0.02 0.01 -0.00 -0.04 0.05 -0.04 16 6 0.09 0.02 -0.05 0.02 0.01 -0.02 0.02 0.03 -0.04 17 6 0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 18 6 -0.10 -0.02 0.08 -0.01 -0.01 0.02 0.06 -0.03 0.01 19 6 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.04 0.02 20 6 0.02 -0.01 -0.01 0.01 0.00 -0.00 0.02 0.03 0.01 21 6 0.00 -0.03 -0.03 -0.03 0.01 -0.01 -0.13 0.06 -0.00 22 6 0.00 0.03 -0.01 0.01 0.00 0.00 0.06 -0.03 0.02 23 6 0.01 -0.03 -0.05 0.00 -0.00 0.03 -0.01 0.04 0.08 24 6 0.02 -0.01 -0.01 -0.04 -0.00 -0.00 0.01 0.02 0.03 25 6 -0.01 -0.00 -0.00 0.06 0.01 0.01 -0.01 -0.00 -0.00 26 6 0.02 -0.01 0.01 -0.11 -0.02 -0.02 0.03 0.03 -0.00 27 6 0.02 -0.02 0.02 -0.08 -0.01 -0.02 0.03 0.03 -0.02 28 6 -0.01 -0.01 -0.01 0.04 0.01 0.01 -0.01 0.00 0.00 29 6 -0.01 0.03 -0.00 0.03 0.00 0.01 -0.01 -0.03 -0.00 30 6 -0.01 0.02 -0.01 0.03 -0.00 0.01 -0.01 -0.03 0.01 31 6 0.00 0.00 0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 32 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 33 1 0.07 -0.01 -0.01 0.01 -0.00 0.00 -0.09 -0.00 0.01 34 1 -0.51 0.02 0.33 -0.10 0.01 0.08 -0.13 0.03 0.12 35 1 0.53 -0.02 -0.48 0.09 -0.00 -0.06 -0.08 -0.00 0.16 36 1 0.04 -0.03 -0.07 0.15 0.00 0.03 0.72 0.04 0.23 37 1 0.01 -0.05 -0.08 -0.00 0.02 0.05 -0.13 0.08 0.10 38 1 -0.11 -0.05 -0.03 0.63 0.15 0.12 -0.20 -0.03 -0.02 39 1 -0.11 -0.03 0.01 0.58 0.13 0.10 -0.18 -0.04 -0.07 40 1 0.02 0.03 0.03 -0.22 -0.05 -0.05 0.13 -0.00 -0.01 41 1 0.03 0.02 -0.01 -0.22 -0.05 -0.04 0.11 -0.00 0.03 42 1 0.09 0.01 0.05 0.06 0.01 -0.01 0.22 0.01 -0.09 43 1 -0.01 -0.03 0.01 0.02 -0.01 -0.01 0.11 -0.02 -0.08 58 59 60 A A A Frequencies -- 857.8345 863.1677 870.0554 Red. masses -- 1.4708 1.7822 1.6131 Frc consts -- 0.6377 0.7824 0.7194 IR Inten -- 17.8830 48.9248 21.4781 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 0.00 -0.00 -0.01 2 9 0.00 0.00 0.00 -0.01 0.00 0.02 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 -0.01 -0.00 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 5 1 -0.00 -0.03 0.01 -0.01 -0.04 0.04 -0.00 0.02 -0.01 6 7 0.04 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 7 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 8 7 0.04 -0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 0.01 9 7 0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.02 0.00 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 11 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.18 0.00 -0.03 0.01 -0.00 0.00 0.01 0.00 -0.00 13 6 0.01 0.00 -0.01 0.03 0.02 -0.00 -0.01 0.01 0.02 14 6 -0.01 0.00 -0.00 -0.02 0.02 -0.00 0.01 -0.00 -0.02 15 6 -0.00 0.01 -0.01 0.00 0.03 -0.05 -0.01 0.01 0.00 16 6 -0.00 0.00 -0.00 -0.12 0.02 0.07 0.01 0.00 -0.01 17 6 -0.00 -0.00 -0.00 0.10 -0.00 -0.08 -0.01 -0.00 0.00 18 6 0.01 -0.00 0.00 -0.09 -0.01 0.09 0.01 -0.01 0.00 19 6 0.00 -0.00 0.00 0.03 -0.02 0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.02 -0.00 0.00 0.00 0.01 -0.00 21 6 0.01 0.02 0.01 0.00 0.03 0.02 0.03 -0.00 -0.01 22 6 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.02 0.01 -0.00 23 6 -0.01 0.01 0.02 -0.01 0.02 0.04 0.01 -0.01 0.04 24 6 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.07 -0.00 -0.01 25 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.02 0.02 26 6 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.03 0.00 -0.01 27 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.02 0.00 -0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.02 0.02 29 6 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.10 -0.03 -0.02 30 6 -0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.09 -0.03 -0.02 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 32 1 0.12 -0.01 0.02 -0.01 0.01 0.00 -0.01 0.00 -0.00 33 1 0.96 -0.06 0.13 -0.05 -0.00 -0.01 -0.03 0.00 -0.01 34 1 0.01 0.00 0.00 0.63 0.01 -0.35 -0.08 0.00 0.04 35 1 -0.01 -0.00 0.02 0.48 0.02 -0.40 -0.01 -0.00 0.02 36 1 -0.05 0.02 0.01 -0.02 0.03 0.04 -0.14 0.00 -0.06 37 1 -0.01 0.02 0.04 -0.02 0.03 0.06 -0.06 0.01 0.06 38 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.12 0.04 0.03 39 1 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 0.12 0.03 0.01 40 1 0.02 -0.01 -0.01 0.05 -0.00 -0.01 0.69 0.14 0.12 41 1 0.02 -0.00 0.01 0.04 -0.00 0.01 0.58 0.11 0.11 42 1 0.01 0.00 -0.02 0.07 0.01 0.00 -0.00 0.00 0.03 43 1 -0.00 0.00 0.01 0.01 -0.01 -0.02 -0.02 -0.00 0.02 61 62 63 A A A Frequencies -- 873.6275 884.7494 900.1221 Red. masses -- 2.7320 4.0912 1.4088 Frc consts -- 1.2285 1.8869 0.6725 IR Inten -- 124.3002 10.3517 6.8453 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.05 0.03 -0.00 -0.11 0.00 -0.00 -0.00 2 9 -0.03 -0.02 -0.03 -0.03 -0.02 -0.03 0.00 0.00 0.00 3 9 0.03 0.02 0.03 0.02 0.02 0.02 -0.00 -0.00 -0.00 4 8 0.03 0.10 -0.01 0.03 0.12 0.02 -0.00 -0.00 0.00 5 1 0.04 0.01 0.03 0.03 0.16 -0.03 -0.00 0.01 -0.00 6 7 0.00 0.00 0.03 -0.00 -0.01 -0.00 0.04 -0.01 0.00 7 7 -0.00 0.03 -0.01 0.00 0.02 -0.01 0.03 -0.00 0.01 8 7 0.04 -0.01 -0.02 0.00 -0.00 0.01 0.01 0.00 0.00 9 7 -0.01 0.01 -0.02 -0.01 -0.05 0.01 0.00 0.00 -0.00 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 11 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.18 0.00 -0.03 12 6 -0.03 -0.01 0.01 0.01 0.02 -0.00 0.02 -0.00 0.00 13 6 -0.03 -0.07 -0.08 -0.10 -0.07 0.03 -0.00 0.00 0.00 14 6 -0.02 -0.05 0.08 0.08 -0.09 -0.01 0.00 0.00 0.00 15 6 0.08 -0.07 0.05 0.02 -0.06 0.09 -0.00 0.00 -0.00 16 6 -0.01 -0.05 0.07 0.06 -0.04 0.02 -0.00 0.00 -0.00 17 6 0.04 0.02 0.00 0.02 0.01 0.02 -0.00 -0.00 -0.00 18 6 -0.06 0.07 -0.03 -0.07 0.05 -0.01 0.00 -0.00 0.00 19 6 0.00 0.06 -0.02 -0.00 0.06 -0.02 0.00 0.00 0.00 20 6 -0.03 -0.05 -0.01 -0.00 -0.03 -0.02 -0.00 0.00 -0.00 21 6 -0.15 -0.03 -0.02 -0.03 -0.01 -0.12 0.00 -0.00 -0.00 22 6 0.06 0.00 0.02 0.02 0.03 -0.01 0.00 0.00 -0.00 23 6 0.04 -0.02 -0.12 -0.07 0.03 0.29 -0.00 -0.00 0.00 24 6 -0.00 -0.01 -0.05 -0.01 0.02 0.11 0.00 -0.00 -0.00 25 6 0.04 0.00 -0.01 -0.04 0.01 0.03 0.00 -0.00 -0.00 26 6 -0.01 -0.02 0.01 0.01 0.04 -0.02 0.00 -0.00 0.00 27 6 -0.01 -0.03 0.03 0.02 0.05 -0.07 0.00 -0.00 0.00 28 6 0.03 0.00 0.00 -0.02 0.00 0.01 0.00 -0.00 -0.00 29 6 -0.04 0.03 -0.00 0.04 -0.08 -0.01 -0.00 0.00 0.00 30 6 -0.03 0.02 -0.01 0.02 -0.06 0.02 -0.00 0.00 -0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 32 1 0.03 -0.03 0.00 -0.00 -0.02 -0.02 0.96 -0.03 0.16 33 1 0.10 0.00 0.06 -0.04 0.02 -0.01 -0.13 0.01 -0.02 34 1 0.19 -0.05 -0.13 -0.16 -0.04 0.09 -0.00 -0.00 -0.00 35 1 0.02 0.02 -0.15 0.17 0.01 -0.27 -0.00 0.00 0.00 36 1 0.73 -0.04 0.13 0.29 0.00 -0.21 -0.00 -0.00 -0.00 37 1 -0.05 -0.08 -0.23 -0.13 0.17 0.49 -0.00 -0.00 0.00 38 1 0.06 -0.01 0.00 -0.09 0.02 0.01 -0.00 -0.00 0.00 39 1 0.05 0.01 0.07 -0.09 -0.02 -0.14 -0.00 -0.00 0.00 40 1 0.19 0.08 0.08 -0.07 -0.10 -0.10 -0.00 0.00 0.00 41 1 0.16 0.07 0.02 -0.06 -0.09 0.00 0.00 0.00 -0.00 42 1 -0.14 -0.03 -0.16 -0.29 -0.01 -0.02 0.00 0.00 0.01 43 1 0.09 0.05 -0.06 0.02 0.08 0.09 -0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 919.2130 931.6311 969.8853 Red. masses -- 3.9875 5.5474 5.7755 Frc consts -- 1.9851 2.8368 3.2009 IR Inten -- 166.2539 41.0390 7.3290 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.01 -0.02 0.05 0.00 -0.00 -0.00 2 9 -0.06 -0.04 -0.08 0.02 0.02 0.03 -0.01 -0.01 -0.01 3 9 0.03 0.03 0.03 -0.01 -0.01 -0.00 0.01 0.00 0.00 4 8 -0.04 -0.12 0.00 0.02 0.05 0.01 -0.00 0.01 0.01 5 1 -0.06 -0.07 0.09 0.01 0.12 0.02 0.03 -0.18 0.00 6 7 0.00 -0.00 -0.03 -0.00 -0.00 -0.00 -0.04 0.33 0.26 7 7 -0.01 -0.07 0.04 0.00 0.02 -0.01 0.03 -0.08 -0.20 8 7 -0.02 0.03 0.00 -0.01 -0.01 0.01 -0.03 -0.17 0.04 9 7 -0.02 -0.05 0.05 -0.01 -0.26 0.09 -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 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.04 0.10 -0.25 12 6 0.01 -0.03 -0.02 0.00 0.02 0.00 -0.01 -0.12 0.15 13 6 0.03 0.20 -0.02 -0.03 -0.08 0.04 0.06 -0.06 0.07 14 6 -0.05 0.13 -0.16 0.06 -0.05 -0.04 -0.08 0.04 -0.07 15 6 0.12 -0.11 0.12 -0.05 0.03 -0.01 0.01 -0.02 0.02 16 6 0.07 -0.04 0.12 -0.01 0.05 -0.05 0.01 -0.01 0.02 17 6 0.04 0.02 0.05 -0.02 -0.01 -0.02 0.01 0.00 0.01 18 6 -0.06 0.11 -0.09 0.01 -0.06 0.03 -0.01 0.02 -0.02 19 6 0.00 0.06 -0.02 -0.00 -0.03 0.01 0.00 0.00 -0.00 20 6 -0.04 -0.08 -0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 21 6 0.01 -0.01 -0.02 -0.00 0.02 -0.05 0.04 -0.01 0.00 22 6 -0.01 -0.02 -0.01 0.01 -0.01 -0.02 -0.01 -0.00 -0.01 23 6 0.01 0.06 -0.04 0.06 0.29 -0.26 -0.00 -0.00 0.00 24 6 -0.02 0.03 0.07 -0.06 0.05 0.21 -0.00 0.00 0.01 25 6 -0.01 0.01 0.03 -0.02 0.04 0.10 -0.00 0.00 0.01 26 6 -0.00 0.03 -0.01 -0.01 0.07 -0.04 0.00 0.00 -0.00 27 6 -0.00 0.03 -0.04 -0.02 0.09 -0.11 -0.00 0.00 -0.00 28 6 0.00 0.00 0.01 0.00 0.01 0.02 0.00 -0.00 0.00 29 6 0.01 -0.05 -0.01 0.03 -0.14 -0.02 0.00 -0.01 -0.00 30 6 0.00 -0.03 0.01 0.01 -0.07 0.02 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 -0.01 0.08 0.05 0.02 -0.03 -0.02 0.11 -0.20 -0.40 33 1 0.01 -0.04 -0.05 -0.00 0.03 0.01 -0.02 -0.39 -0.32 34 1 0.07 -0.04 0.10 -0.08 0.05 -0.00 0.03 -0.00 0.03 35 1 -0.15 0.06 -0.05 0.08 -0.05 -0.02 -0.03 0.01 -0.00 36 1 0.09 -0.02 0.07 0.06 0.02 -0.11 -0.10 -0.01 0.00 37 1 0.01 0.02 -0.10 0.12 0.07 -0.58 0.00 -0.01 -0.00 38 1 0.00 0.03 -0.02 -0.01 0.09 -0.10 -0.01 0.00 -0.00 39 1 0.03 0.01 -0.06 0.13 0.04 -0.16 0.01 0.00 -0.00 40 1 0.03 -0.04 -0.04 0.07 -0.12 -0.11 0.00 -0.00 -0.00 41 1 0.01 -0.03 0.01 0.02 -0.08 0.02 -0.00 -0.00 -0.00 42 1 0.47 0.01 0.32 -0.23 0.00 -0.07 -0.00 0.00 -0.17 43 1 -0.44 -0.30 -0.15 0.13 0.12 0.12 0.04 0.10 0.24 67 68 69 A A A Frequencies -- 974.4449 984.9820 1000.6590 Red. masses -- 1.3472 3.1281 1.3529 Frc consts -- 0.7537 1.7881 0.7981 IR Inten -- 0.8279 69.1086 0.4221 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 0.02 0.01 0.02 -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 0.00 -0.08 -0.01 -0.00 0.00 0.00 5 1 -0.00 -0.00 -0.00 -0.11 0.55 0.01 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.00 0.09 0.05 0.00 0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.13 0.00 -0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 0.04 0.01 -0.00 0.00 0.00 -0.00 9 7 -0.00 0.01 -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 0.02 -0.06 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.01 -0.03 0.03 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.18 0.10 -0.06 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 0.25 -0.02 0.11 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.03 0.03 -0.03 0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.02 -0.01 -0.05 0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 -0.02 0.03 0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.04 0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 -0.00 -0.08 0.02 -0.01 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.02 -0.00 0.02 -0.00 0.00 0.00 23 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 24 6 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 25 6 -0.02 -0.01 -0.01 0.00 -0.00 -0.01 0.02 0.01 0.01 26 6 0.11 0.02 0.02 -0.00 -0.00 0.00 0.03 0.01 0.00 27 6 -0.12 -0.03 -0.02 0.00 -0.00 0.01 -0.03 -0.01 -0.01 28 6 0.03 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 29 6 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.11 0.03 0.02 30 6 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.12 -0.03 -0.02 31 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 32 1 -0.00 0.00 0.00 -0.01 0.08 -0.03 -0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.04 -0.10 -0.08 -0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 -0.10 -0.01 -0.05 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.10 0.01 -0.03 -0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.24 0.01 0.04 0.00 -0.00 -0.01 37 1 -0.02 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 38 1 -0.60 -0.15 -0.10 0.00 -0.00 0.00 -0.13 -0.03 -0.03 39 1 0.69 0.15 0.13 -0.00 -0.00 0.01 0.15 0.03 0.02 40 1 0.15 0.03 0.03 -0.00 0.01 0.01 -0.61 -0.13 -0.12 41 1 -0.16 -0.03 -0.03 -0.00 0.00 0.00 0.70 0.13 0.12 42 1 0.00 -0.00 0.00 0.14 -0.06 0.34 0.00 0.00 0.00 43 1 -0.00 -0.00 -0.00 -0.34 -0.25 -0.27 -0.00 -0.00 -0.01 70 71 72 A A A Frequencies -- 1014.7828 1023.7443 1030.5705 Red. masses -- 4.0626 4.0238 3.7483 Frc consts -- 2.4649 2.4847 2.3456 IR Inten -- 3.9292 362.0470 41.5340 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 0.03 0.03 0.03 0.01 0.01 0.01 3 9 -0.00 0.00 0.00 0.04 0.04 0.04 0.01 0.01 0.00 4 8 -0.00 -0.14 -0.00 0.01 0.02 0.00 -0.00 0.03 -0.00 5 1 -0.08 0.30 0.04 -0.01 0.02 0.15 -0.00 0.03 -0.00 6 7 -0.01 -0.06 -0.00 0.00 0.01 -0.00 -0.01 -0.05 0.04 7 7 0.02 0.25 -0.07 -0.00 -0.05 0.01 0.02 0.26 -0.06 8 7 -0.03 -0.07 0.01 -0.01 0.01 -0.00 0.01 -0.03 -0.02 9 7 -0.01 0.08 0.04 -0.01 0.03 0.01 0.01 -0.06 -0.03 10 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.01 0.00 0.05 0.00 -0.00 -0.01 -0.01 0.05 0.08 12 6 0.01 -0.08 -0.02 -0.00 0.02 0.01 0.01 -0.26 -0.04 13 6 -0.08 -0.09 0.08 0.00 0.00 -0.00 -0.01 0.14 -0.01 14 6 0.19 0.18 -0.18 -0.00 -0.01 -0.10 -0.05 -0.08 0.15 15 6 -0.02 0.01 0.04 0.07 -0.18 0.10 0.02 -0.02 -0.01 16 6 0.01 -0.02 -0.02 -0.06 0.28 -0.08 -0.02 0.05 -0.01 17 6 -0.00 -0.00 0.00 -0.06 -0.00 -0.06 -0.01 0.00 -0.01 18 6 -0.02 0.01 0.00 0.05 -0.23 0.06 0.02 -0.05 0.01 19 6 -0.00 -0.02 0.00 -0.01 0.13 -0.03 -0.00 0.03 -0.00 20 6 0.02 0.00 -0.00 -0.06 -0.12 -0.05 -0.02 -0.02 -0.01 21 6 -0.07 0.05 0.03 -0.03 0.04 0.05 0.04 -0.05 -0.04 22 6 0.01 -0.08 0.01 0.00 -0.04 0.00 -0.01 0.06 -0.01 23 6 0.00 -0.04 -0.01 -0.00 -0.04 0.02 -0.00 0.03 0.01 24 6 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.00 -0.01 0.01 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 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 -0.01 0.00 30 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.01 -0.26 -0.09 0.00 0.05 0.02 -0.02 -0.27 -0.08 33 1 0.02 -0.11 -0.07 0.00 0.03 0.02 -0.01 -0.41 -0.27 34 1 -0.07 -0.01 0.04 -0.12 0.29 -0.40 0.00 0.05 -0.11 35 1 0.10 0.05 -0.07 -0.11 -0.62 -0.09 -0.07 -0.12 0.04 36 1 0.19 0.00 0.48 0.09 0.03 0.16 -0.08 -0.02 -0.35 37 1 0.00 -0.07 -0.05 -0.02 -0.02 0.04 -0.01 0.06 0.05 38 1 0.00 0.01 -0.02 -0.01 -0.01 0.02 -0.00 -0.01 0.02 39 1 0.00 -0.00 0.00 0.00 0.01 0.02 -0.00 0.02 -0.00 40 1 -0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.02 41 1 0.03 0.01 0.01 0.00 0.02 0.01 -0.01 0.01 -0.00 42 1 -0.15 -0.01 -0.18 -0.03 0.01 0.03 0.27 0.01 0.28 43 1 -0.09 0.21 0.38 -0.03 -0.03 -0.01 -0.25 -0.19 -0.13 73 74 75 A A A Frequencies -- 1036.0706 1086.6449 1149.9427 Red. masses -- 2.9303 2.2473 1.5227 Frc consts -- 1.8533 1.5635 1.1864 IR Inten -- 9.5190 15.4253 0.4436 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 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.02 -0.00 5 1 0.00 0.00 0.00 -0.01 0.04 0.01 -0.01 0.02 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 0.01 -0.01 8 7 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.03 0.02 9 7 -0.00 -0.03 0.01 -0.01 -0.14 0.05 0.00 0.03 -0.02 10 7 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 12 6 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.03 0.01 13 6 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 14 6 -0.00 -0.01 -0.01 0.02 0.02 -0.06 -0.01 0.04 0.05 15 6 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 16 6 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.01 -0.03 0.02 0.01 -0.02 -0.02 22 6 -0.00 0.01 0.01 -0.02 0.06 0.07 0.00 0.00 -0.02 23 6 -0.00 0.03 0.00 0.01 0.12 -0.04 0.00 -0.00 -0.01 24 6 -0.00 -0.00 -0.00 0.02 -0.07 -0.08 -0.01 -0.02 0.01 25 6 0.01 -0.01 -0.02 0.04 -0.07 -0.14 -0.00 -0.04 0.06 26 6 -0.03 0.19 -0.05 0.01 -0.03 0.01 -0.03 0.06 0.05 27 6 0.02 -0.18 0.10 -0.01 -0.02 0.05 0.01 0.02 -0.09 28 6 0.01 -0.01 -0.03 -0.00 -0.01 0.02 0.01 -0.05 0.02 29 6 -0.04 0.20 -0.05 -0.02 0.07 0.05 -0.02 0.04 0.05 30 6 0.02 -0.17 0.10 -0.00 0.05 -0.04 0.02 0.00 -0.07 31 6 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.02 -0.01 32 1 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.03 -0.00 33 1 -0.00 -0.01 -0.01 0.00 0.02 0.01 -0.01 0.08 0.09 34 1 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.03 0.01 -0.07 35 1 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 -0.02 -0.05 -0.01 36 1 0.00 0.00 -0.02 0.02 -0.02 0.01 -0.00 -0.02 -0.07 37 1 -0.01 0.07 0.04 -0.15 0.61 0.58 -0.01 0.01 0.01 38 1 0.01 0.24 -0.38 -0.04 -0.08 0.26 -0.06 0.03 0.36 39 1 0.12 -0.43 -0.08 -0.01 -0.00 0.06 0.13 -0.29 -0.34 40 1 0.03 0.26 -0.36 -0.05 0.05 0.20 -0.08 -0.02 0.47 41 1 0.09 -0.44 -0.10 -0.03 0.15 0.02 0.14 -0.37 -0.37 42 1 0.00 0.00 0.01 -0.01 0.00 -0.03 0.11 -0.02 -0.13 43 1 -0.01 -0.00 0.00 -0.02 0.02 0.05 -0.08 0.02 0.07 76 77 78 A A A Frequencies -- 1151.1851 1156.8541 1167.5961 Red. masses -- 2.1110 2.1146 1.9086 Frc consts -- 1.6483 1.6674 1.5330 IR Inten -- 44.5439 16.7270 113.0376 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.03 0.03 0.04 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.04 4 8 -0.00 -0.05 -0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 5 1 -0.04 0.11 0.01 0.01 -0.03 -0.00 -0.00 0.02 -0.03 6 7 0.00 -0.03 -0.03 -0.00 -0.12 0.01 0.00 0.01 -0.00 7 7 0.00 0.02 -0.03 0.01 -0.01 -0.03 -0.00 0.00 -0.00 8 7 -0.00 -0.10 0.05 0.01 -0.00 -0.06 0.00 -0.01 0.01 9 7 0.01 -0.04 -0.02 -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 0.01 0.03 -0.04 0.02 0.21 -0.09 -0.00 -0.01 0.01 12 6 -0.00 0.10 0.04 -0.02 -0.13 0.07 0.00 0.02 -0.00 13 6 -0.02 -0.02 -0.02 -0.00 0.00 0.05 -0.00 -0.01 -0.01 14 6 -0.01 0.13 0.13 0.01 -0.01 -0.03 0.00 0.03 0.02 15 6 0.03 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.02 -0.01 16 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.02 0.03 0.02 17 6 0.00 0.02 0.01 -0.01 -0.01 -0.01 -0.06 -0.08 -0.09 18 6 0.01 -0.02 0.01 -0.00 0.00 0.00 0.03 -0.01 0.04 19 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.03 20 6 -0.01 -0.02 -0.01 -0.01 -0.00 -0.01 -0.12 -0.09 -0.13 21 6 0.02 -0.09 -0.05 -0.00 0.01 0.01 0.00 -0.01 -0.00 22 6 -0.00 0.08 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 23 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 24 6 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 -0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.01 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.01 -0.03 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 -0.01 -0.01 0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.01 0.10 -0.01 -0.01 0.71 0.15 -0.00 -0.04 -0.01 33 1 -0.02 0.25 0.29 -0.07 0.13 0.56 0.00 0.00 -0.04 34 1 -0.08 0.02 -0.17 0.03 -0.00 0.06 0.26 0.01 0.44 35 1 -0.03 -0.10 -0.01 0.03 0.08 0.03 0.29 0.67 0.32 36 1 0.01 -0.07 -0.27 -0.00 0.01 0.05 0.02 0.01 -0.12 37 1 0.00 0.00 0.02 -0.00 0.00 0.00 -0.01 0.01 0.02 38 1 0.03 -0.00 -0.18 -0.00 -0.00 0.01 -0.00 -0.00 0.02 39 1 -0.05 0.13 0.14 0.00 -0.00 0.00 0.01 -0.01 -0.01 40 1 0.04 0.00 -0.23 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.06 0.13 0.15 -0.00 0.00 0.00 0.00 -0.01 -0.01 42 1 0.35 -0.06 -0.43 -0.11 0.02 0.14 0.00 -0.00 -0.05 43 1 -0.26 0.05 0.24 0.04 0.01 0.03 -0.03 -0.02 0.01 79 80 81 A A A Frequencies -- 1206.7055 1208.4486 1218.7755 Red. masses -- 1.5946 1.7400 2.7601 Frc consts -- 1.3681 1.4971 2.4156 IR Inten -- 8.3355 0.3919 55.1663 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.04 0.04 0.05 3 9 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.03 -0.03 -0.03 4 8 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.00 5 1 -0.02 0.16 -0.05 0.01 -0.07 0.03 0.00 0.02 0.02 6 7 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.05 -0.06 7 7 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.03 0.04 8 7 -0.00 -0.03 0.01 0.00 0.01 -0.00 0.00 -0.08 -0.04 9 7 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 10 7 0.01 -0.01 -0.03 0.02 -0.02 -0.06 0.00 -0.00 -0.01 11 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.02 12 6 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.02 13 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.06 0.02 14 6 0.01 -0.04 0.00 -0.01 0.01 -0.00 -0.03 -0.10 -0.05 15 6 -0.07 -0.01 -0.08 0.03 0.01 0.04 0.07 -0.04 0.09 16 6 0.02 0.03 0.01 -0.01 -0.02 -0.00 -0.02 -0.05 -0.03 17 6 -0.02 0.00 -0.02 0.01 0.00 0.02 -0.09 -0.11 -0.11 18 6 -0.03 0.03 -0.04 0.02 -0.02 0.02 -0.05 -0.02 -0.06 19 6 0.05 0.04 0.05 -0.02 -0.02 -0.02 -0.01 0.08 -0.02 20 6 0.02 -0.09 0.04 -0.01 0.05 -0.02 0.10 0.09 0.11 21 6 0.00 0.02 0.01 0.00 0.00 -0.01 -0.01 0.02 0.03 22 6 -0.00 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 23 6 -0.01 0.02 0.02 -0.01 0.02 0.03 -0.01 0.02 0.02 24 6 -0.00 0.01 0.02 -0.01 0.01 0.03 -0.00 0.02 -0.00 25 6 0.01 -0.02 -0.03 0.01 -0.02 -0.04 0.01 -0.01 -0.03 26 6 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 -0.01 -0.01 27 6 0.00 -0.01 0.01 0.00 -0.03 0.01 -0.00 0.00 0.02 28 6 -0.02 0.03 0.08 -0.05 0.06 0.17 -0.00 0.01 0.01 29 6 -0.00 0.02 0.00 -0.01 0.03 -0.01 -0.01 0.01 0.02 30 6 0.00 0.02 -0.02 -0.00 0.04 -0.04 0.01 -0.01 -0.02 31 6 0.00 -0.00 -0.01 0.01 -0.01 -0.03 0.00 -0.00 -0.00 32 1 0.00 -0.02 -0.02 -0.00 0.01 0.01 0.03 -0.37 -0.21 33 1 -0.01 0.06 0.07 0.00 -0.01 -0.02 -0.06 0.28 0.51 34 1 0.36 0.01 0.61 -0.19 -0.00 -0.32 -0.02 -0.06 -0.03 35 1 -0.22 -0.39 -0.20 0.12 0.20 0.10 0.08 0.33 0.06 36 1 0.01 0.03 -0.05 0.01 0.00 -0.04 -0.01 0.02 0.08 37 1 0.03 -0.10 -0.13 0.04 -0.13 -0.17 0.04 -0.11 -0.15 38 1 -0.01 -0.04 0.12 -0.02 -0.09 0.25 0.01 -0.00 -0.05 39 1 0.06 -0.19 -0.12 0.16 -0.45 -0.31 -0.03 0.07 0.07 40 1 0.02 0.05 -0.17 0.06 0.12 -0.46 -0.02 -0.01 0.12 41 1 -0.02 0.09 0.03 -0.05 0.20 0.07 0.03 -0.07 -0.07 42 1 0.11 -0.01 -0.06 -0.02 0.00 0.01 0.24 -0.00 -0.05 43 1 -0.08 -0.01 0.05 0.01 -0.00 -0.01 -0.22 -0.03 0.11 82 83 84 A A A Frequencies -- 1224.2575 1227.3775 1233.9478 Red. masses -- 2.2018 1.9305 2.4481 Frc consts -- 1.9444 1.7134 2.1962 IR Inten -- 89.7010 14.9399 7.1815 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 -0.03 -0.03 -0.04 -0.01 -0.01 -0.02 0.01 0.01 0.01 3 9 0.02 0.02 0.02 0.01 0.00 0.01 -0.00 0.00 -0.00 4 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 -0.00 5 1 -0.00 0.01 0.00 -0.01 0.07 0.01 0.01 -0.13 -0.02 6 7 0.01 0.09 -0.06 -0.00 -0.03 0.01 -0.00 0.03 0.01 7 7 -0.02 0.01 0.09 0.01 0.01 -0.03 -0.01 -0.03 0.04 8 7 0.02 -0.02 -0.10 -0.01 -0.02 0.05 0.02 0.06 -0.07 9 7 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.04 -0.03 10 7 -0.00 0.00 0.00 0.01 -0.01 -0.03 0.02 -0.02 -0.06 11 6 0.00 -0.02 -0.02 -0.00 0.01 0.00 -0.00 -0.01 0.01 12 6 -0.01 -0.07 0.01 0.00 0.04 0.01 -0.00 -0.06 -0.02 13 6 -0.01 0.02 0.06 0.01 0.01 -0.02 -0.02 -0.04 0.03 14 6 0.01 -0.01 0.00 -0.00 -0.05 -0.03 0.01 0.13 0.04 15 6 -0.05 0.02 -0.06 -0.01 0.01 -0.01 0.01 0.00 0.01 16 6 0.02 0.03 0.03 0.01 0.01 0.02 -0.02 0.00 -0.02 17 6 0.07 0.08 0.09 0.03 0.03 0.04 -0.03 -0.03 -0.03 18 6 0.04 0.00 0.05 0.02 -0.00 0.02 -0.01 0.01 -0.02 19 6 -0.01 -0.07 -0.00 -0.01 -0.03 -0.01 0.01 0.03 0.01 20 6 -0.08 -0.03 -0.09 -0.03 0.01 -0.04 0.02 -0.04 0.03 21 6 0.00 0.01 0.01 -0.00 0.03 0.01 -0.00 -0.08 -0.01 22 6 -0.00 -0.02 0.01 -0.01 -0.03 0.04 0.00 0.10 -0.01 23 6 -0.00 0.00 0.01 -0.02 0.06 0.08 0.00 -0.03 -0.01 24 6 -0.00 0.00 0.00 -0.01 0.03 0.02 0.01 0.01 -0.02 25 6 0.00 -0.01 -0.02 0.03 -0.04 -0.12 -0.02 0.05 0.05 26 6 -0.00 0.00 -0.00 0.02 -0.02 -0.06 0.02 -0.05 -0.06 27 6 -0.00 -0.00 0.00 -0.02 0.02 0.07 -0.01 0.03 0.03 28 6 0.00 -0.00 -0.01 -0.02 0.03 0.06 -0.05 0.07 0.17 29 6 -0.00 0.00 0.00 -0.02 0.03 0.07 -0.01 -0.02 0.05 30 6 0.00 -0.00 -0.00 0.02 -0.03 -0.07 0.01 -0.01 -0.06 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.02 32 1 0.03 -0.52 -0.27 -0.01 0.16 0.07 0.00 -0.11 -0.04 33 1 -0.07 0.30 0.64 0.01 -0.05 -0.16 0.00 -0.02 0.06 34 1 -0.04 0.04 -0.07 -0.05 0.01 -0.09 0.06 -0.00 0.10 35 1 0.01 -0.10 0.02 0.04 0.03 0.04 -0.06 -0.11 -0.06 36 1 0.02 0.03 -0.10 0.04 0.05 -0.13 -0.04 -0.09 0.10 37 1 0.01 -0.03 -0.04 0.10 -0.30 -0.40 -0.03 0.08 0.14 38 1 -0.00 0.00 0.01 0.05 0.00 -0.27 0.08 0.01 -0.52 39 1 -0.01 0.03 0.03 -0.11 0.26 0.28 -0.04 0.10 0.09 40 1 -0.01 -0.00 0.06 -0.08 -0.02 0.43 0.00 -0.01 0.01 41 1 -0.00 0.00 0.00 0.09 -0.23 -0.23 0.15 -0.41 -0.38 42 1 -0.05 0.03 0.10 0.09 -0.01 -0.07 -0.24 0.02 0.11 43 1 -0.01 -0.01 0.03 -0.10 -0.02 0.04 0.21 0.05 -0.07 85 86 87 A A A Frequencies -- 1242.9232 1262.8454 1297.0913 Red. masses -- 2.4446 4.0188 1.6206 Frc consts -- 2.2250 3.7761 1.6065 IR Inten -- 8.5191 124.9322 40.8567 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 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 4 8 -0.01 -0.03 -0.00 0.03 0.00 0.01 0.07 -0.05 -0.00 5 1 0.01 -0.15 -0.02 -0.06 0.49 0.02 -0.12 0.91 0.04 6 7 -0.00 0.02 0.02 -0.00 -0.01 -0.00 -0.00 0.01 0.03 7 7 -0.00 -0.03 0.03 0.00 0.01 -0.02 -0.00 -0.02 0.02 8 7 0.02 0.07 -0.06 -0.01 -0.03 0.01 0.01 0.06 -0.06 9 7 0.01 -0.05 -0.03 0.03 -0.16 -0.11 -0.01 0.01 0.02 10 7 -0.01 0.01 0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 12 6 0.00 -0.05 -0.02 -0.00 0.02 0.01 0.00 -0.03 -0.02 13 6 -0.02 -0.04 0.03 0.03 0.01 -0.01 0.02 -0.04 0.03 14 6 0.01 0.15 0.04 -0.02 -0.10 -0.11 -0.15 0.03 0.00 15 6 0.02 0.00 0.02 -0.03 -0.02 -0.03 0.01 -0.03 0.01 16 6 -0.02 -0.00 -0.02 0.02 0.01 0.03 0.01 -0.00 0.02 17 6 -0.03 -0.04 -0.03 0.03 0.05 0.03 -0.01 0.01 -0.01 18 6 -0.01 0.01 -0.02 0.01 -0.02 0.01 -0.01 -0.02 -0.02 19 6 0.01 0.03 0.00 -0.00 -0.03 -0.00 0.01 0.01 0.01 20 6 0.02 -0.04 0.03 -0.02 0.03 -0.03 0.01 0.03 0.01 21 6 0.00 -0.07 -0.02 -0.05 -0.07 0.16 0.02 0.01 -0.01 22 6 -0.01 0.09 0.02 -0.02 0.23 0.08 0.00 -0.04 -0.02 23 6 -0.02 0.06 0.09 -0.00 -0.10 0.02 0.00 -0.00 -0.00 24 6 -0.01 0.05 0.04 0.02 0.17 -0.10 -0.00 0.00 0.00 25 6 0.03 -0.03 -0.13 -0.04 0.15 0.02 0.00 -0.02 -0.00 26 6 -0.01 0.02 0.04 -0.01 -0.03 0.08 0.00 0.00 -0.01 27 6 0.01 -0.03 0.01 0.02 -0.04 -0.05 -0.00 0.01 0.01 28 6 0.03 -0.03 -0.11 -0.00 0.05 -0.04 0.00 -0.01 0.01 29 6 -0.01 0.03 0.01 0.00 -0.04 0.02 0.00 0.01 -0.01 30 6 0.00 -0.03 0.01 0.01 -0.05 0.01 -0.00 0.01 0.00 31 6 -0.00 0.00 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 32 1 -0.00 -0.05 -0.00 -0.00 0.08 0.04 -0.00 0.01 0.02 33 1 0.01 -0.05 -0.00 0.00 -0.01 -0.05 0.00 -0.03 -0.03 34 1 0.03 -0.01 0.04 0.02 0.01 0.04 -0.03 -0.01 -0.03 35 1 -0.05 -0.09 -0.06 0.04 0.08 0.07 0.01 0.07 0.04 36 1 -0.00 -0.07 -0.06 -0.06 -0.10 0.43 0.06 0.04 -0.25 37 1 0.12 -0.39 -0.50 0.02 -0.20 -0.10 -0.01 0.02 0.03 38 1 -0.06 -0.03 0.42 -0.04 -0.06 0.28 0.00 0.00 -0.01 39 1 -0.01 -0.00 0.03 0.04 -0.11 -0.10 -0.00 0.01 0.01 40 1 -0.04 0.00 0.20 0.03 -0.03 -0.11 -0.00 0.00 0.01 41 1 -0.07 0.19 0.18 0.07 -0.25 -0.14 -0.00 0.01 0.01 42 1 -0.24 0.01 0.09 0.06 0.00 -0.04 -0.04 -0.00 -0.09 43 1 0.20 0.06 -0.05 -0.08 -0.03 0.03 0.13 0.05 0.03 88 89 90 A A A Frequencies -- 1306.0459 1315.0102 1322.2859 Red. masses -- 2.8124 4.2723 3.3881 Frc consts -- 2.8265 4.3528 3.4903 IR Inten -- 24.0737 34.8784 84.5368 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 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 4 8 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 5 1 0.01 -0.04 -0.00 0.02 -0.18 0.01 -0.00 0.05 0.00 6 7 0.01 0.17 -0.05 -0.00 0.00 0.00 -0.00 -0.02 0.02 7 7 0.03 0.00 -0.17 0.00 -0.00 -0.00 -0.00 -0.01 0.02 8 7 0.01 -0.02 -0.09 0.01 0.00 -0.01 -0.00 0.03 -0.03 9 7 0.00 0.00 -0.01 -0.05 -0.02 0.20 0.05 0.04 -0.20 10 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.04 -0.18 0.19 -0.00 -0.00 0.01 0.00 0.01 -0.01 12 6 -0.01 -0.05 0.04 -0.00 -0.01 0.00 0.00 -0.00 -0.02 13 6 0.00 0.00 0.04 -0.02 0.00 0.01 0.02 -0.01 0.00 14 6 0.01 -0.01 0.00 0.01 0.03 0.03 0.00 0.01 -0.07 15 6 0.00 0.00 -0.00 0.01 0.04 0.02 0.02 0.06 0.02 16 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.02 0.01 -0.03 17 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 -0.07 0.02 18 6 0.00 0.00 0.00 -0.00 0.02 -0.01 0.00 0.05 0.00 19 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.02 20 6 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.01 -0.06 0.02 21 6 -0.00 0.00 0.01 0.01 0.05 -0.04 -0.01 0.04 0.05 22 6 -0.00 -0.01 0.02 0.01 -0.16 -0.05 -0.06 -0.03 0.22 23 6 0.00 0.00 -0.00 0.02 -0.10 -0.06 0.00 0.05 -0.02 24 6 0.00 -0.01 0.00 0.02 0.16 -0.07 0.00 -0.16 0.02 25 6 -0.00 -0.00 0.01 -0.03 0.22 -0.11 -0.02 0.04 0.05 26 6 -0.00 0.00 -0.00 -0.00 -0.06 0.10 -0.01 -0.01 0.09 27 6 -0.00 0.00 -0.00 0.03 -0.12 -0.04 0.02 -0.05 -0.04 28 6 0.00 -0.00 0.00 -0.03 0.17 -0.07 -0.02 0.14 -0.06 29 6 0.00 -0.00 -0.00 -0.01 -0.05 0.12 -0.00 -0.04 0.05 30 6 -0.00 0.00 0.00 0.03 -0.11 -0.04 0.02 -0.05 -0.04 31 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 32 1 -0.07 0.57 0.61 -0.00 0.02 0.02 0.01 -0.03 -0.04 33 1 -0.03 0.07 0.26 0.00 -0.01 -0.00 0.01 -0.03 -0.06 34 1 0.00 -0.00 0.00 -0.02 -0.01 -0.03 -0.07 0.01 -0.10 35 1 -0.00 -0.01 -0.01 -0.04 -0.05 -0.03 -0.01 -0.03 -0.05 36 1 0.02 0.01 -0.08 0.14 0.12 -0.64 0.13 0.12 -0.55 37 1 0.00 0.01 -0.00 -0.04 0.09 0.19 0.01 0.05 -0.02 38 1 0.00 0.01 -0.02 -0.04 -0.09 0.31 0.06 0.06 -0.43 39 1 0.00 -0.00 -0.01 -0.02 -0.00 0.07 0.08 -0.21 -0.17 40 1 0.00 -0.00 -0.00 0.01 -0.03 -0.01 -0.02 -0.07 0.18 41 1 -0.00 0.01 0.00 0.06 -0.20 -0.11 -0.07 0.19 0.15 42 1 -0.00 0.01 0.03 0.07 -0.02 -0.03 -0.07 0.02 -0.02 43 1 -0.14 0.03 0.19 0.07 0.02 -0.04 -0.15 0.03 0.18 91 92 93 A A A Frequencies -- 1330.3771 1335.4031 1352.1205 Red. masses -- 2.5484 2.9830 1.9207 Frc consts -- 2.6575 3.1342 2.0689 IR Inten -- 21.1853 10.5229 4.2384 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.01 -0.00 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 -0.01 -0.03 0.02 -0.00 -0.01 0.01 -0.00 5 1 -0.00 -0.00 -0.02 0.04 -0.36 -0.03 0.01 -0.07 -0.01 6 7 0.00 0.01 -0.01 -0.01 -0.02 0.04 -0.02 -0.03 0.12 7 7 0.00 0.00 -0.01 -0.01 -0.02 0.02 -0.01 -0.05 0.02 8 7 0.00 -0.00 0.01 0.00 0.04 -0.05 0.01 0.06 -0.14 9 7 -0.01 0.03 0.03 0.02 -0.01 -0.06 -0.01 -0.00 0.04 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 -0.00 -0.00 0.03 0.03 12 6 -0.00 -0.00 0.00 0.01 -0.00 -0.03 0.02 0.02 -0.10 13 6 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.04 -0.01 0.02 14 6 -0.00 0.01 0.05 0.07 0.05 -0.02 0.02 -0.06 0.04 15 6 -0.03 -0.12 -0.02 -0.02 -0.16 -0.01 -0.00 0.03 -0.01 16 6 0.04 -0.01 0.06 0.05 -0.04 0.07 -0.01 0.01 -0.02 17 6 -0.03 0.12 -0.05 -0.06 0.17 -0.08 0.02 -0.03 0.02 18 6 -0.01 -0.09 -0.01 -0.02 -0.11 -0.02 0.01 0.02 0.01 19 6 0.03 -0.01 0.04 0.06 -0.02 0.08 -0.02 0.00 -0.02 20 6 -0.01 0.11 -0.03 -0.00 0.18 -0.04 0.00 -0.03 0.01 21 6 0.01 -0.03 -0.05 -0.01 0.02 0.04 -0.00 -0.00 -0.01 22 6 0.02 0.03 -0.09 -0.03 -0.04 0.11 0.02 0.01 -0.06 23 6 -0.00 0.03 0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.00 24 6 -0.01 -0.06 0.04 0.01 -0.00 -0.02 -0.00 0.02 -0.00 25 6 0.00 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.01 -0.01 26 6 -0.01 -0.02 0.07 0.00 0.01 -0.02 0.00 -0.00 -0.00 27 6 0.01 -0.05 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.01 28 6 -0.03 0.17 -0.06 0.01 -0.07 0.02 -0.00 0.01 -0.00 29 6 -0.00 -0.02 0.05 0.00 0.00 -0.01 0.00 0.00 -0.00 30 6 0.02 -0.07 -0.06 -0.01 0.03 0.03 0.00 -0.00 -0.00 31 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.00 0.01 0.01 -0.02 -0.02 0.00 -0.04 0.01 33 1 -0.00 0.01 0.03 0.01 -0.03 -0.09 0.01 0.02 -0.13 34 1 0.09 -0.02 0.12 0.11 -0.05 0.16 -0.01 0.01 -0.01 35 1 0.04 0.05 0.06 0.02 -0.02 0.02 0.00 0.01 0.01 36 1 -0.11 -0.09 0.47 0.15 0.08 -0.55 -0.06 -0.04 0.25 37 1 -0.01 0.05 0.03 0.01 -0.02 -0.02 -0.00 0.00 0.01 38 1 0.06 0.05 -0.38 -0.03 -0.02 0.18 0.00 -0.00 -0.01 39 1 0.09 -0.26 -0.17 -0.05 0.15 0.09 0.01 -0.03 -0.02 40 1 -0.06 -0.08 0.39 0.04 0.04 -0.24 -0.01 -0.01 0.05 41 1 -0.10 0.30 0.24 0.06 -0.17 -0.13 -0.01 0.03 0.02 42 1 -0.03 0.00 0.03 -0.02 0.00 -0.05 0.09 0.01 -0.22 43 1 0.02 -0.01 -0.03 -0.22 0.06 0.27 -0.60 0.07 0.63 94 95 96 A A A Frequencies -- 1356.3553 1375.8185 1394.8528 Red. masses -- 2.0732 1.5984 3.5800 Frc consts -- 2.2471 1.7826 4.1039 IR Inten -- 90.9432 14.5467 5.4898 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 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 -0.01 0.01 0.00 -0.01 0.01 -0.00 5 1 0.02 -0.13 0.00 0.01 -0.11 -0.00 0.01 -0.06 -0.00 6 7 -0.00 -0.01 0.01 -0.01 -0.01 0.05 0.02 0.03 -0.13 7 7 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.03 0.10 0.18 8 7 0.01 -0.00 -0.01 0.04 -0.00 -0.08 0.01 0.12 -0.04 9 7 -0.01 -0.07 0.05 0.00 0.01 -0.02 -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 0.00 0.00 -0.00 -0.00 0.01 0.02 0.03 -0.16 -0.21 12 6 -0.00 0.00 0.00 0.01 0.02 -0.03 -0.04 -0.09 0.23 13 6 -0.03 0.00 0.02 -0.12 0.02 0.12 -0.00 -0.03 0.00 14 6 0.03 0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 0.02 15 6 0.00 0.01 0.01 -0.02 -0.02 -0.02 -0.02 -0.01 -0.03 16 6 -0.01 -0.01 -0.01 0.01 0.02 0.01 0.01 0.02 0.01 17 6 -0.00 0.00 -0.01 0.02 -0.00 0.02 0.02 -0.01 0.03 18 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 19 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.02 -0.01 20 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.01 -0.02 0.02 21 6 -0.02 -0.00 0.05 0.00 -0.00 0.01 -0.00 -0.00 -0.00 22 6 -0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 23 6 -0.00 -0.07 0.01 -0.00 0.02 0.00 -0.00 0.00 0.00 24 6 0.01 0.17 -0.09 -0.00 -0.04 0.02 -0.00 -0.00 0.00 25 6 0.01 -0.12 0.07 -0.00 0.01 -0.00 0.00 0.00 -0.00 26 6 0.01 -0.00 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 27 6 -0.03 0.07 0.06 0.00 -0.01 -0.01 0.00 -0.00 -0.00 28 6 -0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.02 0.00 -0.10 -0.00 0.00 0.02 -0.00 0.00 0.00 30 6 -0.01 0.02 0.02 0.00 -0.00 -0.01 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 0.01 -0.01 0.04 0.05 0.01 0.42 0.05 33 1 0.01 -0.02 -0.04 0.01 -0.01 -0.09 0.03 -0.43 -0.32 34 1 0.01 -0.01 0.02 -0.01 0.02 -0.00 -0.02 0.03 -0.03 35 1 -0.02 -0.04 -0.02 0.03 0.08 0.03 0.02 0.10 0.04 36 1 0.09 0.05 -0.37 -0.02 -0.01 0.05 -0.02 -0.01 0.05 37 1 0.00 -0.06 0.03 0.00 0.01 -0.01 -0.00 0.00 0.00 38 1 0.05 0.04 -0.35 -0.00 0.00 0.01 -0.00 -0.00 0.00 39 1 0.14 -0.38 -0.29 -0.02 0.05 0.03 -0.00 0.00 0.00 40 1 -0.07 -0.09 0.47 0.01 0.01 -0.06 0.00 0.00 -0.00 41 1 -0.08 0.22 0.18 0.00 -0.01 -0.01 -0.00 0.00 0.00 42 1 0.13 -0.03 -0.07 0.66 -0.12 -0.40 0.20 -0.03 -0.38 43 1 0.10 0.02 -0.06 0.46 0.07 -0.28 -0.22 0.03 0.25 97 98 99 A A A Frequencies -- 1399.7900 1444.9267 1449.4978 Red. masses -- 3.5231 2.9108 2.9626 Frc consts -- 4.0672 3.5805 3.6674 IR Inten -- 65.6402 8.3263 62.4506 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 0.00 -0.03 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 3 9 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 5 1 0.01 -0.08 0.01 0.00 -0.01 -0.00 0.00 -0.02 -0.01 6 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.04 -0.06 7 7 0.00 -0.02 -0.03 -0.00 0.00 -0.00 0.01 -0.07 -0.06 8 7 -0.01 -0.01 0.03 -0.00 -0.00 0.00 -0.04 0.20 0.18 9 7 0.00 -0.01 -0.00 -0.01 -0.03 0.05 -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 -0.00 0.02 0.02 0.00 0.00 -0.00 -0.01 0.04 0.04 12 6 0.00 0.00 -0.03 -0.00 0.00 0.00 0.01 -0.16 -0.05 13 6 0.02 -0.01 -0.03 0.01 -0.00 -0.01 -0.03 -0.07 -0.09 14 6 0.04 0.04 0.03 0.01 0.01 -0.01 0.01 -0.02 -0.01 15 6 -0.13 -0.05 -0.16 -0.00 -0.00 -0.01 0.01 -0.04 0.01 16 6 0.07 0.11 0.08 -0.01 0.00 -0.01 -0.04 0.01 -0.06 17 6 0.10 -0.05 0.13 0.01 0.00 0.01 0.03 0.03 0.05 18 6 -0.12 -0.15 -0.16 -0.00 -0.00 -0.00 0.03 0.00 0.03 19 6 0.03 0.13 0.03 -0.01 0.00 -0.01 -0.06 -0.01 -0.07 20 6 0.08 -0.09 0.12 0.01 0.00 0.01 0.03 0.02 0.03 21 6 0.00 0.00 -0.01 -0.01 -0.02 0.04 -0.00 0.00 0.00 22 6 -0.01 -0.01 0.03 0.01 0.01 -0.04 -0.00 -0.00 0.00 23 6 0.00 -0.02 -0.01 -0.01 0.01 0.03 -0.00 0.01 0.01 24 6 0.00 0.03 -0.01 0.02 0.06 -0.10 0.01 -0.01 -0.02 25 6 -0.00 -0.00 0.00 0.01 -0.10 0.07 -0.00 0.01 0.00 26 6 0.00 -0.00 -0.01 -0.05 0.07 0.17 0.00 -0.00 0.00 27 6 -0.00 0.01 0.01 0.04 -0.02 -0.16 -0.00 0.00 0.00 28 6 -0.00 0.00 0.00 0.02 -0.12 0.04 0.00 0.00 -0.01 29 6 0.00 -0.00 -0.01 -0.04 0.08 0.14 0.00 -0.01 -0.00 30 6 -0.00 0.00 0.01 0.04 -0.04 -0.16 -0.00 0.01 0.01 31 6 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 32 1 0.00 -0.07 -0.02 0.00 -0.00 -0.00 0.00 -0.20 -0.08 33 1 -0.01 0.06 0.08 0.00 0.00 -0.00 -0.05 0.02 0.30 34 1 -0.19 0.15 -0.30 0.02 0.00 0.03 0.15 -0.00 0.22 35 1 0.12 0.67 0.25 0.01 0.03 0.02 0.06 0.04 0.04 36 1 0.02 0.01 -0.09 0.04 0.00 -0.13 -0.00 0.00 0.01 37 1 -0.00 -0.00 0.01 0.02 -0.07 -0.06 0.01 -0.01 -0.03 38 1 -0.00 -0.01 0.00 0.05 0.18 -0.48 0.00 -0.00 0.00 39 1 0.01 -0.03 -0.02 -0.10 0.36 0.11 0.01 -0.02 -0.02 40 1 -0.01 -0.01 0.04 0.04 0.18 -0.40 0.00 -0.01 -0.01 41 1 0.00 -0.01 -0.00 -0.11 0.39 0.15 0.01 -0.03 -0.02 42 1 -0.15 0.00 0.19 -0.03 -0.00 0.05 0.52 -0.23 -0.08 43 1 -0.01 0.05 0.05 -0.01 0.02 0.02 0.08 0.42 0.33 100 101 102 A A A Frequencies -- 1461.2387 1466.2784 1481.3862 Red. masses -- 3.4863 4.3552 1.2102 Frc consts -- 4.3859 5.5168 1.5647 IR Inten -- 133.5605 380.5204 1.5746 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 0.02 0.03 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 9 0.01 0.01 0.01 -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 -0.03 0.04 0.00 -0.01 -0.00 -0.00 0.02 0.01 6 7 0.01 0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.02 7 7 0.00 -0.03 -0.03 -0.00 0.00 0.00 -0.00 0.02 0.03 8 7 -0.01 0.10 0.08 0.00 -0.01 -0.01 -0.00 -0.05 -0.04 9 7 0.01 -0.01 -0.03 0.04 0.01 -0.14 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 11 6 -0.00 0.02 0.02 0.00 -0.00 -0.00 0.00 -0.02 -0.03 12 6 0.00 -0.08 -0.02 -0.00 0.01 0.00 -0.00 0.04 0.01 13 6 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.06 14 6 0.01 -0.04 -0.02 -0.00 -0.00 0.00 -0.02 -0.00 0.00 15 6 -0.01 0.12 -0.02 0.01 -0.02 0.02 -0.00 0.00 -0.00 16 6 0.10 -0.03 0.15 -0.04 -0.00 -0.06 0.02 0.00 0.02 17 6 -0.10 -0.09 -0.13 0.03 0.05 0.04 -0.01 -0.02 -0.02 18 6 -0.05 0.03 -0.06 0.01 -0.02 0.02 0.00 0.02 0.00 19 6 0.14 -0.01 0.19 -0.04 0.00 -0.06 0.01 -0.01 0.02 20 6 -0.09 -0.04 -0.11 0.03 0.01 0.04 -0.02 -0.00 -0.02 21 6 0.00 0.02 -0.02 0.01 0.01 -0.02 -0.00 -0.01 0.01 22 6 -0.01 0.00 0.03 -0.01 0.01 0.05 0.00 0.00 -0.01 23 6 0.01 -0.05 -0.03 0.04 -0.21 -0.14 0.00 0.00 -0.00 24 6 -0.02 0.06 0.05 -0.09 0.19 0.32 -0.00 -0.00 0.01 25 6 0.01 -0.02 -0.01 0.02 -0.06 -0.06 0.00 0.00 -0.00 26 6 -0.00 0.01 0.00 0.00 0.04 -0.06 0.00 0.00 -0.00 27 6 0.00 -0.01 -0.01 0.01 -0.05 -0.01 0.00 -0.00 0.00 28 6 -0.00 -0.02 0.02 -0.01 -0.01 0.08 -0.00 0.00 -0.00 29 6 -0.01 0.02 0.01 -0.01 0.08 -0.01 0.00 -0.00 -0.00 30 6 0.01 -0.02 -0.03 0.04 -0.10 -0.09 -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 -0.09 -0.03 0.00 0.01 0.00 0.00 0.07 0.02 33 1 -0.02 -0.00 0.13 0.00 -0.00 -0.01 0.01 0.00 -0.07 34 1 -0.37 -0.01 -0.58 0.13 -0.02 0.21 -0.05 0.00 -0.07 35 1 -0.15 -0.18 -0.15 0.05 0.06 0.05 -0.02 -0.04 -0.03 36 1 -0.04 -0.00 0.18 -0.00 0.01 0.02 0.01 -0.00 -0.00 37 1 -0.02 0.03 0.09 -0.11 0.21 0.45 -0.00 0.00 0.00 38 1 -0.00 0.02 -0.01 -0.04 0.01 0.15 -0.00 -0.00 0.01 39 1 -0.03 0.08 0.05 -0.10 0.25 0.23 -0.00 0.00 0.00 40 1 -0.01 0.02 0.03 -0.06 0.05 0.24 -0.00 -0.00 0.01 41 1 -0.03 0.09 0.06 -0.10 0.30 0.22 0.00 -0.00 0.00 42 1 0.21 -0.04 -0.29 0.01 -0.01 0.06 0.28 -0.22 0.65 43 1 -0.02 0.01 0.04 0.01 0.03 0.02 0.21 0.53 0.30 103 104 105 A A A Frequencies -- 1529.2369 1540.5721 1541.7139 Red. masses -- 4.6591 7.1961 4.3341 Frc consts -- 6.4195 10.0626 6.0696 IR Inten -- 46.3234 347.4446 189.6560 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 0.01 0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 3 9 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 4 8 -0.01 0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 5 1 0.00 -0.04 0.01 0.00 -0.00 0.02 -0.00 0.01 0.00 6 7 0.01 -0.01 -0.04 -0.01 0.02 0.07 0.03 -0.05 -0.19 7 7 0.00 -0.03 -0.03 -0.00 0.04 0.04 0.01 -0.11 -0.09 8 7 -0.00 0.02 0.00 -0.01 0.00 0.05 0.02 0.00 -0.12 9 7 0.00 0.05 -0.01 -0.00 0.03 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 11 6 -0.01 0.05 0.04 0.01 -0.08 -0.07 -0.02 0.21 0.18 12 6 -0.01 0.00 0.05 0.02 -0.02 -0.11 -0.05 0.06 0.30 13 6 0.02 -0.01 -0.01 -0.00 0.01 -0.02 -0.01 -0.01 0.02 14 6 0.04 0.01 -0.06 0.01 -0.04 -0.07 -0.01 -0.01 0.00 15 6 -0.05 -0.09 -0.06 0.10 0.33 0.10 0.03 0.09 0.03 16 6 0.02 0.07 0.02 -0.05 -0.17 -0.06 -0.01 -0.05 -0.02 17 6 0.01 -0.14 0.03 -0.01 0.31 -0.04 -0.00 0.10 -0.01 18 6 0.01 0.10 0.01 -0.06 -0.27 -0.09 -0.02 -0.08 -0.02 19 6 0.01 -0.03 0.02 0.05 0.09 0.05 0.01 0.03 0.01 20 6 -0.00 0.09 -0.02 -0.02 -0.24 0.02 -0.00 -0.07 0.01 21 6 -0.10 -0.10 0.31 -0.06 -0.04 0.18 0.00 0.00 -0.01 22 6 0.08 0.08 -0.28 0.05 0.05 -0.16 -0.00 -0.00 0.00 23 6 -0.00 0.03 0.01 -0.01 0.04 0.03 -0.00 0.00 0.00 24 6 -0.02 -0.10 0.08 0.00 -0.10 -0.00 -0.00 -0.00 0.00 25 6 -0.01 0.01 0.05 -0.01 0.02 0.06 0.00 -0.01 -0.01 26 6 0.01 0.03 -0.09 0.01 0.03 -0.07 -0.00 -0.00 0.01 27 6 0.02 -0.07 -0.01 0.01 -0.06 -0.01 -0.00 0.01 0.01 28 6 -0.02 0.06 0.04 -0.02 0.05 0.04 0.00 -0.00 -0.01 29 6 0.00 0.01 -0.04 0.00 0.01 -0.03 -0.00 -0.01 0.01 30 6 0.01 -0.04 -0.01 0.01 -0.03 -0.01 -0.00 0.01 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 -0.13 -0.05 -0.00 0.21 0.07 0.02 -0.54 -0.18 33 1 0.01 -0.07 -0.06 -0.02 0.14 0.16 0.05 -0.37 -0.41 34 1 -0.05 0.08 -0.11 0.06 -0.20 0.14 0.02 -0.06 0.05 35 1 -0.05 -0.06 -0.08 0.06 0.21 0.20 0.02 0.06 0.06 36 1 0.17 -0.00 -0.59 0.07 0.01 -0.25 -0.01 -0.00 0.03 37 1 -0.01 0.05 0.05 0.01 -0.00 -0.03 -0.00 -0.00 -0.00 38 1 -0.04 -0.02 0.29 -0.03 -0.01 0.23 0.01 0.00 -0.04 39 1 -0.06 0.13 0.17 -0.05 0.11 0.13 0.01 -0.03 -0.03 40 1 -0.03 -0.03 0.18 -0.02 -0.02 0.15 0.01 0.00 -0.05 41 1 -0.04 0.11 0.11 -0.04 0.09 0.09 0.01 -0.03 -0.03 42 1 -0.09 0.03 -0.06 0.05 -0.01 0.01 0.07 -0.04 0.06 43 1 -0.08 -0.06 0.01 -0.00 0.02 0.00 -0.04 0.11 0.17 106 107 108 A A A Frequencies -- 1549.6350 1592.9083 1628.7404 Red. masses -- 3.0566 6.3869 8.1982 Frc consts -- 4.3246 9.5482 12.8137 IR Inten -- 15.7458 0.3987 122.9318 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 3 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 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 0.01 -0.01 0.00 -0.00 0.00 0.00 0.02 -0.02 6 7 0.00 -0.00 -0.01 -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 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 9 7 -0.01 -0.02 0.03 -0.00 0.03 0.00 -0.00 -0.00 0.00 10 7 0.01 -0.01 -0.03 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.01 13 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 14 6 -0.01 0.01 0.02 0.00 -0.00 -0.01 -0.02 -0.01 0.02 15 6 -0.00 -0.02 -0.00 0.00 0.01 0.00 0.12 -0.01 0.14 16 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.23 0.07 -0.33 17 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.16 -0.16 0.24 18 6 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.15 -0.06 -0.19 19 6 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.25 -0.03 0.34 20 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.15 0.18 -0.22 21 6 0.03 0.03 -0.10 -0.01 -0.01 0.05 0.01 0.00 -0.04 22 6 -0.03 -0.03 0.10 0.02 0.01 -0.06 -0.01 -0.00 0.02 23 6 -0.01 0.04 0.03 0.00 0.01 -0.01 -0.00 0.01 0.01 24 6 0.04 -0.03 -0.15 -0.00 -0.08 0.05 0.00 -0.00 -0.01 25 6 -0.05 0.10 0.16 -0.04 0.33 -0.16 -0.00 0.00 0.01 26 6 0.01 0.04 -0.08 0.01 -0.18 0.18 0.00 0.00 -0.01 27 6 0.03 -0.10 -0.06 -0.06 0.26 0.04 -0.00 0.00 0.00 28 6 -0.03 0.02 0.15 0.05 -0.31 0.09 0.00 0.00 -0.00 29 6 0.01 0.07 -0.15 -0.01 0.15 -0.14 -0.00 -0.00 0.01 30 6 0.03 -0.13 -0.03 0.05 -0.23 -0.01 0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 0.00 32 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 0.00 -0.03 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.01 34 1 0.00 0.01 -0.00 0.00 -0.00 0.00 0.29 0.04 0.42 35 1 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.03 0.25 -0.06 36 1 -0.05 0.00 0.17 0.02 -0.00 -0.08 -0.01 -0.01 0.11 37 1 0.03 -0.07 -0.13 -0.00 0.06 0.04 0.00 -0.01 -0.01 38 1 -0.06 -0.02 0.42 0.09 -0.12 -0.38 -0.00 -0.00 0.01 39 1 -0.11 0.29 0.25 0.11 -0.20 -0.35 0.00 -0.01 -0.00 40 1 -0.08 -0.02 0.46 -0.07 0.10 0.24 0.00 0.00 -0.01 41 1 -0.12 0.29 0.31 -0.07 0.09 0.26 -0.00 0.00 0.00 42 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.06 -0.02 0.02 43 1 0.02 0.02 0.00 -0.01 -0.00 0.00 0.00 0.03 0.02 109 110 111 A A A Frequencies -- 1648.5159 2333.4531 3076.8891 Red. masses -- 5.4885 12.6777 1.0659 Frc consts -- 8.7880 40.6714 5.9454 IR Inten -- 14.8529 74.9992 5.2527 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 -0.02 0.15 -0.20 -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 -0.02 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 -0.01 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 0.01 0.00 0.01 -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 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 -0.00 -0.02 -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 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.05 -0.05 -0.19 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.06 0.03 0.29 -0.00 0.00 0.01 -0.00 0.00 -0.00 27 6 0.08 -0.15 -0.22 0.00 -0.01 -0.01 -0.00 0.00 -0.00 28 6 -0.04 0.06 0.17 0.03 -0.04 -0.11 0.00 -0.00 -0.00 29 6 0.06 -0.03 -0.28 0.00 0.00 -0.01 0.00 -0.00 -0.00 30 6 -0.08 0.16 0.23 -0.00 0.00 0.01 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.01 -0.20 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 -0.01 0.00 34 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 0.04 0.13 -0.38 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.10 0.33 0.14 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 -0.04 -0.14 0.35 0.00 -0.01 0.00 -0.00 0.00 0.00 41 1 0.10 -0.34 -0.14 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 -0.35 -0.06 43 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.46 0.58 -0.57 112 113 114 A A A Frequencies -- 3150.0831 3167.2877 3181.4960 Red. masses -- 1.0891 1.1009 1.0883 Frc consts -- 6.3671 6.5069 6.4902 IR Inten -- 27.6250 0.8407 5.7146 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 -0.01 -0.09 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 -0.05 0.04 -0.06 -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 0.02 -0.07 -0.01 27 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.03 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 0.58 -0.49 0.64 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.04 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.21 0.83 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.31 0.38 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.05 0.01 41 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 42 1 -0.00 -0.00 -0.00 0.26 0.88 0.16 0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 -0.17 0.21 -0.21 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3191.8818 3199.9459 3210.2170 Red. masses -- 1.0902 1.0953 1.0942 Frc consts -- 6.5438 6.6077 6.6436 IR Inten -- 1.0090 3.8928 2.1463 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 -0.00 -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 -0.02 -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 -0.01 0.04 0.01 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.05 -0.06 -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 0.02 -0.08 -0.01 -0.00 0.00 0.00 -0.01 0.04 0.01 30 6 -0.00 0.02 -0.03 0.00 0.00 -0.00 0.00 0.05 -0.06 31 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.21 0.02 37 1 0.00 0.00 -0.00 0.01 0.04 -0.03 -0.00 -0.01 0.00 38 1 0.01 -0.04 -0.00 0.12 -0.47 -0.05 -0.01 0.03 0.00 39 1 0.00 0.02 -0.03 -0.01 -0.53 0.68 0.00 0.03 -0.04 40 1 -0.21 0.87 0.11 0.00 -0.02 -0.00 0.10 -0.39 -0.05 41 1 -0.01 -0.26 0.32 -0.00 -0.04 0.05 -0.01 -0.55 0.69 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3210.5019 3212.1402 3244.9646 Red. masses -- 1.0880 1.0904 1.0933 Frc consts -- 6.6073 6.6287 6.7830 IR Inten -- 6.7352 0.7879 7.9972 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 0.01 0.00 -0.00 -0.09 -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 -0.08 -0.01 -0.00 -0.01 -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 -0.01 -0.07 0.05 24 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -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 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 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 -0.06 -0.00 0.02 0.99 0.03 -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 0.97 0.11 -0.00 0.06 0.01 0.00 0.01 0.00 37 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.14 0.80 -0.57 38 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.02 0.08 0.01 39 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 40 1 -0.02 0.08 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 1 0.00 0.12 -0.15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.01 0.03 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 -- 3249.2512 3261.7605 3797.2045 Red. masses -- 1.0973 1.0999 1.0663 Frc consts -- 6.8255 6.8945 9.0582 IR Inten -- 1.2595 1.1919 26.9832 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 -0.00 5 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.98 0.18 0.08 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 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 0.01 0.04 -0.08 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.01 -0.01 -0.01 -0.08 0.04 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 25 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 0.00 -0.00 0.00 0.00 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 -0.15 -0.44 0.86 -0.02 -0.07 0.14 -0.00 0.00 -0.00 33 1 -0.02 -0.14 0.08 0.11 0.85 -0.48 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 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 -- 5458.03767******************** X -0.20074 -0.61157 0.76530 Y 0.01208 0.77960 0.62616 Z 0.97957 -0.13494 0.14911 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01587 0.00275 0.00261 Rotational constants (GHZ): 0.33066 0.05736 0.05431 Zero-point vibrational energy 790853.3 (Joules/Mol) 189.01847 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.97 23.33 37.03 43.76 55.12 (Kelvin) 65.78 82.81 95.13 127.99 146.42 183.23 200.83 223.35 236.60 253.21 272.81 319.04 351.34 395.22 406.86 419.50 449.09 492.72 503.71 521.17 560.57 584.90 592.25 626.79 647.32 656.36 663.73 695.03 773.32 774.66 791.99 809.89 824.63 828.33 836.52 859.63 906.20 938.19 949.74 954.12 961.99 993.17 1013.44 1056.37 1065.47 1099.92 1114.92 1130.75 1162.27 1209.24 1213.24 1224.95 1234.23 1241.91 1251.82 1256.96 1272.96 1295.07 1322.54 1340.41 1395.45 1402.01 1417.17 1439.73 1460.05 1472.94 1482.76 1490.67 1563.44 1654.51 1656.30 1664.45 1679.91 1736.18 1738.69 1753.55 1761.43 1765.92 1775.38 1788.29 1816.95 1866.23 1879.11 1892.01 1902.47 1914.12 1921.35 1945.40 1951.49 1979.50 2006.88 2013.99 2078.93 2085.50 2102.40 2109.65 2131.38 2200.23 2216.54 2218.18 2229.58 2291.84 2343.39 2371.85 3357.32 4426.96 4532.27 4557.02 4577.46 4592.41 4604.01 4618.79 4619.20 4621.55 4668.78 4674.95 4692.95 5463.33 Zero-point correction= 0.301220 (Hartree/Particle) Thermal correction to Energy= 0.326463 Thermal correction to Enthalpy= 0.327408 Thermal correction to Gibbs Free Energy= 0.241697 Sum of electronic and zero-point Energies= -1754.845062 Sum of electronic and thermal Energies= -1754.819819 Sum of electronic and thermal Enthalpies= -1754.818875 Sum of electronic and thermal Free Energies= -1754.904585 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 204.859 96.456 180.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.988 Vibrational 203.081 90.494 99.402 Vibration 1 0.593 1.987 7.462 Vibration 2 0.593 1.986 7.051 Vibration 3 0.593 1.985 6.134 Vibration 4 0.594 1.984 5.802 Vibration 5 0.594 1.982 5.345 Vibration 6 0.595 1.979 4.994 Vibration 7 0.596 1.974 4.539 Vibration 8 0.598 1.970 4.266 Vibration 9 0.602 1.957 3.683 Vibration 10 0.604 1.948 3.420 Vibration 11 0.611 1.926 2.986 Vibration 12 0.615 1.914 2.810 Vibration 13 0.620 1.897 2.607 Vibration 14 0.623 1.886 2.498 Vibration 15 0.628 1.872 2.371 Vibration 16 0.633 1.854 2.232 Vibration 17 0.648 1.808 1.945 Vibration 18 0.660 1.772 1.772 Vibration 19 0.677 1.720 1.567 Vibration 20 0.682 1.706 1.517 Vibration 21 0.687 1.689 1.465 Vibration 22 0.700 1.651 1.351 Vibration 23 0.722 1.591 1.201 Vibration 24 0.727 1.575 1.166 Vibration 25 0.736 1.550 1.113 Vibration 26 0.758 1.492 1.002 Vibration 27 0.771 1.456 0.939 Vibration 28 0.776 1.445 0.921 Vibration 29 0.796 1.393 0.840 Vibration 30 0.809 1.361 0.796 Vibration 31 0.814 1.347 0.777 Vibration 32 0.819 1.336 0.762 Vibration 33 0.839 1.288 0.702 Vibration 34 0.893 1.167 0.571 Vibration 35 0.893 1.165 0.569 Vibration 36 0.906 1.139 0.543 Vibration 37 0.919 1.112 0.518 Vibration 38 0.929 1.089 0.498 Vibration 39 0.932 1.084 0.493 Vibration 40 0.938 1.072 0.483 Vibration 41 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.671833-111 -111.172739 -255.984691 Total V=0 0.239206D+28 27.378772 63.041952 Vib (Bot) 0.731502-127 -127.135785 -292.740962 Vib (Bot) 1 0.157127D+02 1.196251 2.754471 Vib (Bot) 2 0.127786D+02 1.106482 2.547768 Vib (Bot) 3 0.804655D+01 0.905610 2.085244 Vib (Bot) 4 0.680791D+01 0.833014 1.918085 Vib (Bot) 5 0.540132D+01 0.732500 1.686643 Vib (Bot) 6 0.452310D+01 0.655436 1.509197 Vib (Bot) 7 0.358890D+01 0.554961 1.277845 Vib (Bot) 8 0.312085D+01 0.494273 1.138105 Vib (Bot) 9 0.231165D+01 0.363921 0.837960 Vib (Bot) 10 0.201599D+01 0.304489 0.701111 Vib (Bot) 11 0.160188D+01 0.204631 0.471180 Vib (Bot) 12 0.145688D+01 0.163425 0.376300 Vib (Bot) 13 0.130417D+01 0.115334 0.265567 Vib (Bot) 14 0.122766D+01 0.089077 0.205107 Vib (Bot) 15 0.114284D+01 0.057987 0.133519 Vib (Bot) 16 0.105567D+01 0.023528 0.054176 Vib (Bot) 17 0.891387D+00 -0.049934 -0.114977 Vib (Bot) 18 0.801431D+00 -0.096134 -0.221356 Vib (Bot) 19 0.701866D+00 -0.153746 -0.354013 Vib (Bot) 20 0.678895D+00 -0.168197 -0.387289 Vib (Bot) 21 0.655317D+00 -0.183549 -0.422637 Vib (Bot) 22 0.605057D+00 -0.218204 -0.502433 Vib (Bot) 23 0.541362D+00 -0.266512 -0.613668 Vib (Bot) 24 0.526964D+00 -0.278219 -0.640622 Vib (Bot) 25 0.505255D+00 -0.296489 -0.682692 Vib (Bot) 26 0.460915D+00 -0.336379 -0.774541 Vib (Bot) 27 0.436330D+00 -0.360185 -0.829356 Vib (Bot) 28 0.429281D+00 -0.367259 -0.845644 Vib (Bot) 29 0.398195D+00 -0.399904 -0.920813 Vib (Bot) 30 0.381187D+00 -0.418862 -0.964466 Vib (Bot) 31 0.374010D+00 -0.427117 -0.983472 Vib (Bot) 32 0.368299D+00 -0.433800 -0.998861 Vib (Bot) 33 0.345304D+00 -0.461799 -1.063331 Vib (Bot) 34 0.295471D+00 -0.529484 -1.219183 Vib (Bot) 35 0.294699D+00 -0.530622 -1.221801 Vib (Bot) 36 0.284965D+00 -0.545208 -1.255388 Vib (Bot) 37 0.275327D+00 -0.560151 -1.289795 Vib (Bot) 38 0.267694D+00 -0.572361 -1.317911 Vib (Bot) 39 0.265816D+00 -0.575419 -1.324951 Vib (Bot) 40 0.261720D+00 -0.582163 -1.340479 Vib (Bot) 41 0.250567D+00 -0.601076 -1.384029 Vib (V=0) 0.260451D+12 11.415726 26.285681 Vib (V=0) 1 0.162207D+02 1.210069 2.786287 Vib (V=0) 2 0.132883D+02 1.123470 2.586886 Vib (V=0) 3 0.856207D+01 0.932579 2.147342 Vib (V=0) 4 0.732624D+01 0.864881 1.991463 Vib (V=0) 5 0.592441D+01 0.772645 1.779081 Vib (V=0) 6 0.505065D+01 0.703347 1.619517 Vib (V=0) 7 0.412356D+01 0.615272 1.416717 Vib (V=0) 8 0.366065D+01 0.563558 1.297640 Vib (V=0) 9 0.286510D+01 0.457140 1.052604 Vib (V=0) 10 0.257707D+01 0.411126 0.946653 Vib (V=0) 11 0.217810D+01 0.338078 0.778454 Vib (V=0) 12 0.204030D+01 0.309693 0.713095 Vib (V=0) 13 0.189673D+01 0.278006 0.640133 Vib (V=0) 14 0.182557D+01 0.261399 0.601893 Vib (V=0) 15 0.174743D+01 0.242401 0.558148 Vib (V=0) 16 0.166809D+01 0.222220 0.511680 Vib (V=0) 17 0.152204D+01 0.182427 0.420053 Vib (V=0) 18 0.144461D+01 0.159751 0.367841 Vib (V=0) 19 0.136175D+01 0.134098 0.308772 Vib (V=0) 20 0.134315D+01 0.128124 0.295016 Vib (V=0) 21 0.132428D+01 0.121980 0.280870 Vib (V=0) 22 0.128492D+01 0.108875 0.250694 Vib (V=0) 23 0.123693D+01 0.092347 0.212636 Vib (V=0) 24 0.122642D+01 0.088641 0.204102 Vib (V=0) 25 0.121083D+01 0.083084 0.191308 Vib (V=0) 26 0.118003D+01 0.071894 0.165541 Vib (V=0) 27 0.116361D+01 0.065809 0.151531 Vib (V=0) 28 0.115900D+01 0.064084 0.147558 Vib (V=0) 29 0.113919D+01 0.056595 0.130314 Vib (V=0) 30 0.112873D+01 0.052591 0.121094 Vib (V=0) 31 0.112441D+01 0.050923 0.117255 Vib (V=0) 32 0.112100D+01 0.049606 0.114223 Vib (V=0) 33 0.110765D+01 0.044401 0.102238 Vib (V=0) 34 0.108078D+01 0.033737 0.077681 Vib (V=0) 35 0.108039D+01 0.033579 0.077318 Vib (V=0) 36 0.107550D+01 0.031612 0.072790 Vib (V=0) 37 0.107079D+01 0.029706 0.068400 Vib (V=0) 38 0.106715D+01 0.028226 0.064992 Vib (V=0) 39 0.106627D+01 0.027866 0.064164 Vib (V=0) 40 0.106436D+01 0.027087 0.062370 Vib (V=0) 41 0.105927D+01 0.025007 0.057581 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.270423D+08 7.432044 17.112913 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005763 -0.000004105 -0.000000265 2 9 0.000001558 -0.000000401 0.000001190 3 9 -0.000008329 -0.000009703 -0.000004080 4 8 -0.000000317 0.000008092 -0.000009449 5 1 -0.000001167 -0.000001585 -0.000000538 6 7 0.000003027 -0.000012956 -0.000005220 7 7 0.000003172 0.000010319 -0.000014838 8 7 -0.000007212 -0.000022022 -0.000005572 9 7 0.000002037 0.000004677 -0.000010809 10 7 -0.000001863 -0.000000526 -0.000000229 11 6 -0.000003405 0.000015125 0.000011521 12 6 0.000006185 0.000012684 0.000004033 13 6 0.000000042 0.000004522 0.000010580 14 6 0.000012030 -0.000016835 0.000002236 15 6 -0.000002048 0.000003197 0.000006324 16 6 -0.000002711 -0.000001656 -0.000003791 17 6 0.000001609 -0.000006769 -0.000000657 18 6 0.000000140 0.000008034 -0.000000351 19 6 -0.000004013 -0.000009193 -0.000001250 20 6 0.000013299 0.000011781 0.000006457 21 6 -0.000007107 0.000011749 -0.000000153 22 6 -0.000003369 0.000000859 0.000003899 23 6 -0.000005131 0.000007971 0.000007151 24 6 0.000000915 -0.000014800 0.000007322 25 6 0.000000561 0.000003474 -0.000002485 26 6 -0.000000008 -0.000001513 0.000002674 27 6 0.000000321 -0.000001881 0.000000156 28 6 -0.000000943 -0.000000213 -0.000002996 29 6 -0.000001239 0.000000883 0.000001646 30 6 0.000000276 -0.000001166 -0.000000976 31 6 0.000002014 0.000001514 0.000001339 32 1 0.000000575 -0.000001375 -0.000000836 33 1 -0.000003571 0.000001549 0.000002785 34 1 -0.000000312 -0.000000749 0.000001919 35 1 -0.000000928 -0.000000410 0.000000971 36 1 0.000001165 0.000001423 -0.000003359 37 1 0.000000180 0.000000002 -0.000000331 38 1 0.000000330 0.000000680 -0.000000576 39 1 -0.000000037 0.000000789 0.000000327 40 1 -0.000000684 -0.000000370 0.000000490 41 1 -0.000000298 -0.000000497 -0.000000390 42 1 -0.000001421 -0.000000335 -0.000002916 43 1 0.000000918 -0.000000261 -0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022022 RMS 0.000005709 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014637 RMS 0.000003433 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 --- 0.00089 0.00188 0.00368 0.00557 0.00583 Eigenvalues --- 0.00739 0.00993 0.01279 0.01418 0.01433 Eigenvalues --- 0.01523 0.01588 0.01718 0.01790 0.01809 Eigenvalues --- 0.01811 0.02024 0.02228 0.02286 0.02293 Eigenvalues --- 0.02397 0.02470 0.02551 0.02563 0.02674 Eigenvalues --- 0.02750 0.02905 0.03079 0.03148 0.03368 Eigenvalues --- 0.03664 0.04251 0.04310 0.04450 0.05355 Eigenvalues --- 0.05765 0.05856 0.06111 0.06507 0.07217 Eigenvalues --- 0.07432 0.07800 0.08236 0.09585 0.10456 Eigenvalues --- 0.10762 0.11092 0.11532 0.11569 0.11666 Eigenvalues --- 0.11823 0.12035 0.12059 0.12640 0.12787 Eigenvalues --- 0.13226 0.15066 0.15445 0.15971 0.16155 Eigenvalues --- 0.17413 0.17612 0.17741 0.17864 0.19293 Eigenvalues --- 0.19396 0.19542 0.19724 0.20816 0.21022 Eigenvalues --- 0.21614 0.22428 0.22926 0.23225 0.24788 Eigenvalues --- 0.25619 0.26480 0.27377 0.27862 0.28251 Eigenvalues --- 0.29317 0.30531 0.31247 0.33009 0.33468 Eigenvalues --- 0.33946 0.34326 0.34758 0.35005 0.35665 Eigenvalues --- 0.35746 0.35886 0.36119 0.36339 0.36366 Eigenvalues --- 0.36621 0.36723 0.36964 0.37269 0.37395 Eigenvalues --- 0.37499 0.38499 0.38902 0.40478 0.41289 Eigenvalues --- 0.41749 0.42215 0.42953 0.43601 0.44653 Eigenvalues --- 0.45463 0.45513 0.46244 0.48172 0.49626 Eigenvalues --- 0.50037 0.50831 0.50968 0.51948 0.52869 Eigenvalues --- 0.54611 0.60378 1.22370 Angle between quadratic step and forces= 71.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050421 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39186 0.00000 0.00000 0.00001 0.00001 3.39188 R2 3.22427 0.00001 0.00000 0.00004 0.00004 3.22431 R3 2.56079 -0.00000 0.00000 -0.00001 -0.00001 2.56078 R4 2.59385 -0.00001 0.00000 -0.00005 -0.00005 2.59379 R5 1.82328 0.00000 0.00000 0.00000 0.00000 1.82328 R6 2.69323 -0.00001 0.00000 -0.00005 -0.00005 2.69318 R7 2.57939 0.00001 0.00000 0.00003 0.00003 2.57942 R8 2.49086 0.00000 0.00000 0.00001 0.00001 2.49087 R9 2.57342 0.00001 0.00000 0.00005 0.00005 2.57346 R10 2.49506 -0.00001 0.00000 -0.00002 -0.00002 2.49504 R11 2.56059 -0.00001 0.00000 -0.00004 -0.00004 2.56054 R12 2.73133 0.00001 0.00000 0.00003 0.00003 2.73137 R13 2.53302 -0.00000 0.00000 -0.00003 -0.00003 2.53300 R14 2.54233 0.00001 0.00000 0.00004 0.00004 2.54237 R15 2.18354 0.00000 0.00000 0.00000 0.00000 2.18354 R16 2.03909 0.00000 0.00000 0.00000 0.00000 2.03909 R17 2.03716 0.00000 0.00000 0.00000 0.00000 2.03716 R18 2.94245 -0.00000 0.00000 -0.00004 -0.00004 2.94241 R19 2.05332 -0.00000 0.00000 -0.00001 -0.00001 2.05331 R20 2.06273 0.00000 0.00000 -0.00000 -0.00000 2.06273 R21 2.97397 -0.00001 0.00000 0.00006 0.00006 2.97403 R22 2.79515 0.00001 0.00000 0.00000 0.00000 2.79516 R23 2.64361 0.00000 0.00000 0.00001 0.00001 2.64363 R24 2.63758 -0.00000 0.00000 0.00001 0.00001 2.63759 R25 2.62054 -0.00000 0.00000 -0.00001 -0.00001 2.62053 R26 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R27 2.64036 0.00001 0.00000 0.00003 0.00003 2.64039 R28 2.59365 -0.00000 0.00000 -0.00002 -0.00002 2.59363 R29 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 R30 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R31 2.61692 0.00001 0.00000 0.00002 0.00002 2.61695 R32 2.04513 0.00000 0.00000 0.00000 0.00000 2.04513 R33 2.64104 -0.00001 0.00000 -0.00004 -0.00004 2.64100 R34 2.03911 -0.00000 0.00000 -0.00000 -0.00000 2.03910 R35 2.78668 -0.00000 0.00000 0.00000 0.00000 2.78668 R36 2.65100 0.00000 0.00000 0.00001 0.00001 2.65100 R37 2.65176 -0.00000 0.00000 -0.00000 -0.00000 2.65176 R38 2.62077 -0.00000 0.00000 -0.00000 -0.00000 2.62077 R39 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 R40 2.64998 0.00000 0.00000 0.00000 0.00000 2.64998 R41 2.04615 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R42 2.65050 -0.00000 0.00000 -0.00000 -0.00000 2.65050 R43 2.70221 0.00000 0.00000 0.00000 0.00000 2.70221 R44 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R45 2.04638 -0.00000 0.00000 -0.00000 -0.00000 2.04638 R46 2.04462 -0.00000 0.00000 -0.00000 -0.00000 2.04462 A1 1.54834 0.00000 0.00000 -0.00000 -0.00000 1.54834 A2 1.90868 0.00000 0.00000 0.00003 0.00003 1.90871 A3 1.79499 -0.00000 0.00000 -0.00002 -0.00002 1.79497 A4 1.78869 -0.00000 0.00000 -0.00002 -0.00002 1.78867 A5 1.90967 0.00000 0.00000 0.00000 0.00000 1.90968 A6 2.10830 -0.00000 0.00000 0.00000 0.00000 2.10830 A7 2.25962 -0.00000 0.00000 0.00002 0.00002 2.25964 A8 1.97062 0.00000 0.00000 0.00001 0.00001 1.97063 A9 2.00692 0.00000 0.00000 0.00002 0.00002 2.00693 A10 2.15235 -0.00000 0.00000 -0.00003 -0.00003 2.15231 A11 2.12391 0.00000 0.00000 0.00001 0.00001 2.12392 A12 1.92440 0.00000 0.00000 0.00002 0.00002 1.92442 A13 2.21821 0.00000 0.00000 0.00002 0.00002 2.21823 A14 2.14055 -0.00001 0.00000 -0.00004 -0.00004 2.14051 A15 1.95100 -0.00000 0.00000 -0.00002 -0.00002 1.95098 A16 1.87983 -0.00000 0.00000 -0.00003 -0.00003 1.87980 A17 1.91328 0.00000 0.00000 -0.00000 -0.00000 1.91328 A18 1.92192 0.00000 0.00000 0.00001 0.00001 1.92194 A19 1.87982 0.00000 0.00000 0.00002 0.00002 1.87984 A20 1.91819 0.00000 0.00000 0.00002 0.00002 1.91821 A21 1.82276 -0.00000 0.00000 0.00003 0.00003 1.82279 A22 1.94629 -0.00000 0.00000 -0.00001 -0.00001 1.94628 A23 1.94928 0.00001 0.00000 0.00010 0.00010 1.94938 A24 1.91223 0.00000 0.00000 -0.00001 -0.00001 1.91222 A25 1.95128 0.00000 0.00000 0.00010 0.00010 1.95137 A26 1.88246 -0.00001 0.00000 -0.00020 -0.00020 1.88226 A27 2.09395 0.00000 0.00000 -0.00001 -0.00001 2.09394 A28 2.11895 -0.00001 0.00000 -0.00001 -0.00001 2.11895 A29 2.06601 0.00000 0.00000 0.00001 0.00001 2.06602 A30 2.08348 -0.00000 0.00000 0.00000 0.00000 2.08348 A31 2.13384 -0.00000 0.00000 -0.00001 -0.00001 2.13383 A32 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 A33 2.06589 -0.00000 0.00000 0.00000 0.00000 2.06590 A34 2.08690 0.00000 0.00000 0.00001 0.00001 2.08691 A35 2.12911 -0.00000 0.00000 -0.00001 -0.00001 2.12910 A36 2.03596 -0.00000 0.00000 -0.00001 -0.00001 2.03595 A37 2.08565 0.00000 0.00000 0.00001 0.00001 2.08565 A38 2.15953 0.00000 0.00000 0.00000 0.00000 2.15954 A39 2.14718 0.00000 0.00000 0.00004 0.00004 2.14722 A40 2.06985 -0.00000 0.00000 0.00001 0.00001 2.06986 A41 2.11080 0.00001 0.00000 0.00004 0.00004 2.11084 A42 2.10075 -0.00000 0.00000 -0.00004 -0.00004 2.10072 A43 2.23783 0.00001 0.00000 0.00005 0.00005 2.23788 A44 2.04332 -0.00001 0.00000 -0.00005 -0.00005 2.04326 A45 2.00203 -0.00000 0.00000 0.00000 0.00000 2.00203 A46 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 A47 2.19529 0.00001 0.00000 0.00002 0.00002 2.19531 A48 2.13026 -0.00001 0.00000 -0.00002 -0.00002 2.13024 A49 1.94964 -0.00000 0.00000 -0.00000 -0.00000 1.94964 A50 2.10298 -0.00000 0.00000 -0.00001 -0.00001 2.10297 A51 2.23036 0.00000 0.00000 0.00001 0.00001 2.23038 A52 1.99957 -0.00000 0.00000 -0.00000 -0.00000 1.99957 A53 2.09697 -0.00000 0.00000 -0.00002 -0.00002 2.09695 A54 2.18648 0.00000 0.00000 0.00002 0.00002 2.18650 A55 2.12214 0.00000 0.00000 -0.00000 -0.00000 2.12214 A56 2.08707 -0.00000 0.00000 0.00000 0.00000 2.08708 A57 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A58 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A59 2.10386 -0.00000 0.00000 -0.00001 -0.00001 2.10385 A60 2.06993 0.00000 0.00000 0.00001 0.00001 2.06993 A61 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10077 0.00000 0.00000 0.00001 0.00001 2.10078 A63 2.08986 -0.00000 0.00000 -0.00001 -0.00001 2.08985 A64 2.08884 0.00000 0.00000 0.00001 0.00001 2.08885 A65 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A66 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A67 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A68 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A69 2.09932 0.00000 0.00000 0.00001 0.00001 2.09933 A70 2.10676 0.00000 0.00000 -0.00000 -0.00000 2.10676 A71 2.07792 -0.00000 0.00000 -0.00000 -0.00000 2.07792 A72 2.09850 0.00000 0.00000 0.00000 0.00000 2.09851 A73 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 A74 3.14100 -0.00000 0.00000 -0.00004 -0.00004 3.14096 D1 -0.00755 0.00000 0.00000 0.00006 0.00006 -0.00748 D2 3.08269 0.00000 0.00000 0.00005 0.00005 3.08274 D3 -0.00165 -0.00000 0.00000 -0.00006 -0.00006 -0.00172 D4 3.11957 -0.00000 0.00000 -0.00002 -0.00002 3.11955 D5 -2.87840 0.00000 0.00000 -0.00010 -0.00010 -2.87850 D6 -0.81477 0.00000 0.00000 -0.00010 -0.00010 -0.81486 D7 1.29292 -0.00000 0.00000 -0.00029 -0.00029 1.29263 D8 0.00351 0.00000 0.00000 0.00001 0.00001 0.00352 D9 3.13928 -0.00000 0.00000 -0.00001 -0.00001 3.13927 D10 -0.01059 -0.00000 0.00000 0.00001 0.00001 -0.01058 D11 3.12383 -0.00000 0.00000 -0.00010 -0.00010 3.12373 D12 -0.01118 0.00000 0.00000 0.00003 0.00003 -0.01115 D13 -3.04958 -0.00000 0.00000 -0.00019 -0.00019 -3.04977 D14 0.00478 -0.00000 0.00000 -0.00002 -0.00002 0.00476 D15 -3.13110 0.00000 0.00000 -0.00000 -0.00000 -3.13110 D16 0.01438 0.00000 0.00000 -0.00003 -0.00003 0.01435 D17 -3.12041 0.00000 0.00000 0.00008 0.00008 -3.12034 D18 3.04110 0.00000 0.00000 0.00021 0.00021 3.04131 D19 -0.09369 0.00000 0.00000 0.00032 0.00032 -0.09337 D20 1.73731 -0.00000 0.00000 0.00018 0.00018 1.73749 D21 -0.37616 0.00000 0.00000 0.00020 0.00020 -0.37596 D22 -2.46277 0.00000 0.00000 0.00020 0.00020 -2.46257 D23 -1.27810 -0.00000 0.00000 -0.00009 -0.00009 -1.27819 D24 2.89162 -0.00000 0.00000 -0.00007 -0.00007 2.89155 D25 0.80501 -0.00000 0.00000 -0.00007 -0.00007 0.80494 D26 0.01509 -0.00000 0.00000 -0.00004 -0.00004 0.01505 D27 -3.07735 -0.00000 0.00000 -0.00003 -0.00003 -3.07738 D28 -0.01681 -0.00000 0.00000 -0.00000 -0.00000 -0.01682 D29 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D30 1.17480 -0.00000 0.00000 0.00003 0.00003 1.17483 D31 -0.91196 -0.00000 0.00000 0.00003 0.00003 -0.91192 D32 -2.99785 0.00001 0.00000 0.00022 0.00022 -2.99762 D33 -3.01952 -0.00001 0.00000 -0.00002 -0.00002 -3.01953 D34 1.17691 -0.00000 0.00000 -0.00001 -0.00001 1.17690 D35 -0.90897 0.00001 0.00000 0.00018 0.00018 -0.90880 D36 -0.92796 -0.00000 0.00000 0.00003 0.00003 -0.92793 D37 -3.01471 -0.00000 0.00000 0.00003 0.00003 -3.01468 D38 1.18258 0.00001 0.00000 0.00022 0.00022 1.18280 D39 -0.08906 0.00000 0.00000 0.00015 0.00015 -0.08891 D40 -3.12988 0.00000 0.00000 0.00019 0.00019 -3.12969 D41 1.92011 -0.00000 0.00000 0.00018 0.00018 1.92029 D42 -1.12071 0.00000 0.00000 0.00021 0.00021 -1.12050 D43 -2.23540 -0.00000 0.00000 0.00017 0.00017 -2.23523 D44 1.00697 -0.00000 0.00000 0.00020 0.00020 1.00717 D45 0.16592 0.00000 0.00000 -0.00023 -0.00023 0.16569 D46 -2.98191 0.00000 0.00000 -0.00010 -0.00010 -2.98201 D47 -1.86941 -0.00000 0.00000 -0.00040 -0.00040 -1.86981 D48 1.26594 -0.00000 0.00000 -0.00027 -0.00027 1.26567 D49 2.31043 0.00000 0.00000 -0.00032 -0.00032 2.31011 D50 -0.83740 0.00000 0.00000 -0.00019 -0.00019 -0.83759 D51 -3.07057 0.00000 0.00000 0.00005 0.00005 -3.07052 D52 -0.00580 0.00000 0.00000 0.00006 0.00006 -0.00574 D53 -0.02672 0.00000 0.00000 0.00002 0.00002 -0.02671 D54 3.03805 0.00000 0.00000 0.00002 0.00002 3.03807 D55 0.03511 -0.00000 0.00000 -0.00004 -0.00004 0.03507 D56 3.11331 0.00000 0.00000 0.00001 0.00001 3.11331 D57 -3.00727 -0.00000 0.00000 -0.00000 -0.00000 -3.00727 D58 0.07092 0.00000 0.00000 0.00004 0.00004 0.07096 D59 -3.13751 -0.00000 0.00000 -0.00002 -0.00002 -3.13753 D60 -0.05054 -0.00000 0.00000 -0.00008 -0.00008 -0.05062 D61 0.07781 -0.00000 0.00000 -0.00002 -0.00002 0.07778 D62 -3.11841 -0.00000 0.00000 -0.00009 -0.00009 -3.11850 D63 -3.11539 -0.00000 0.00000 0.00001 0.00001 -3.11537 D64 0.09223 0.00000 0.00000 0.00010 0.00010 0.09233 D65 0.08147 0.00000 0.00000 0.00008 0.00008 0.08155 D66 -2.99409 0.00000 0.00000 0.00016 0.00016 -2.99393 D67 -0.03638 0.00000 0.00000 -0.00002 -0.00002 -0.03640 D68 3.03611 -0.00000 0.00000 -0.00011 -0.00011 3.03600 D69 3.03732 0.00000 0.00000 0.00001 0.00001 3.03733 D70 -0.03936 -0.00000 0.00000 -0.00004 -0.00004 -0.03940 D71 0.05542 0.00000 0.00000 0.00023 0.00023 0.05565 D72 3.14087 0.00000 0.00000 0.00022 0.00022 3.14108 D73 -3.08006 0.00000 0.00000 0.00011 0.00011 -3.07995 D74 0.00539 0.00000 0.00000 0.00009 0.00009 0.00548 D75 0.01073 0.00000 0.00000 0.00005 0.00005 0.01078 D76 3.13273 0.00000 0.00000 0.00005 0.00005 3.13278 D77 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D78 0.01335 -0.00000 0.00000 -0.00000 -0.00000 0.01335 D79 -2.95400 -0.00000 0.00000 -0.00005 -0.00005 -2.95406 D80 0.18617 -0.00000 0.00000 -0.00005 -0.00005 0.18612 D81 0.20819 0.00000 0.00000 -0.00005 -0.00005 0.20814 D82 -2.93482 0.00000 0.00000 -0.00005 -0.00005 -2.93487 D83 -3.13599 -0.00000 0.00000 -0.00000 -0.00000 -3.13599 D84 0.02154 -0.00000 0.00000 -0.00001 -0.00001 0.02153 D85 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 -3.11865 -0.00000 0.00000 -0.00001 -0.00001 -3.11865 D87 3.13503 0.00000 0.00000 0.00000 0.00000 3.13503 D88 -0.00516 0.00000 0.00000 0.00000 0.00000 -0.00515 D89 -0.00794 0.00000 0.00000 0.00000 0.00000 -0.00794 D90 3.13506 0.00000 0.00000 0.00000 0.00000 3.13506 D91 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D93 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D94 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D95 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D96 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D97 3.13299 0.00000 0.00000 0.00000 0.00000 3.13299 D98 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00607 D99 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D100 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D101 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D102 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D103 0.00324 0.00000 0.00000 -0.00000 -0.00000 0.00324 D104 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D105 -3.13804 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D106 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00212 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002079 0.001800 NO RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-1.019375D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7949 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7062 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3551 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3726 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9648 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4252 -DE/DX = 0.0 ! ! R7 R(6,11) 1.365 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3181 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3618 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R11 R(8,12) 1.355 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4454 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3404 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3454 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1555 -DE/DX = 0.0 ! ! R16 R(11,32) 1.079 -DE/DX = 0.0 ! ! R17 R(12,33) 1.078 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5571 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0866 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0916 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5738 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4791 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3989 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3958 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3867 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0807 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3972 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3725 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0859 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3595 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3848 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0822 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3976 -DE/DX = 0.0 ! ! R34 R(23,37) 1.079 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4746 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4029 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4032 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3868 -DE/DX = 0.0 ! ! R39 R(26,38) 1.083 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4023 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4026 -DE/DX = 0.0 ! ! R43 R(28,31) 1.43 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3867 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0829 -DE/DX = 0.0 ! ! R46 R(30,41) 1.082 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7133 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.361 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8442 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.4834 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4164 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.7965 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.4679 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.9086 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.9889 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.3184 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.6918 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2614 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0951 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6421 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.783 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7045 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.6226 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.119 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.707 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.9052 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.4381 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.5135 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.6915 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.5621 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.8055 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.8456 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9741 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.4066 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3745 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.3746 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2597 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.2243 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3671 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5709 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9885 -DE/DX = 0.0 ! ! A36 A(17,18,19) 116.6514 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.4991 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.7323 -DE/DX = 0.0 ! ! A39 A(18,19,20) 123.0266 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.594 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.9422 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.3622 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.221 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0703 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.7079 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.0975 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7817 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.0537 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7059 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.491 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7911 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.5671 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1463 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2771 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5896 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5807 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.8297 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.8537 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5417 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5985 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.894 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3656 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.7398 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.6821 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0599 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.2578 -DE/DX = 0.0 ! ! A67 A(28,29,30) 120.0307 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.6866 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2827 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7082 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0561 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2357 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9058 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9636 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4288 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6278 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0983 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.7372 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.9258 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.6882 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.0623 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2014 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.8668 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.606 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 178.9764 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.6388 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -174.7387 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2725 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.3988 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.8223 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -178.7821 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 174.2544 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -5.35 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 99.5507 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.541 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.0948 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -73.2348 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 165.6734 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.1196 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.862 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.3207 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9636 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9037 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 67.3126 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -52.2493 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.7512 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.0065 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 67.4315 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -52.0704 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -53.1664 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -172.7284 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 67.7697 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.0941 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3182 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.0244 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -64.1997 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.0691 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.7068 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 9.4933 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -170.8567 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -107.1322 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 72.5178 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 132.3595 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -47.9906 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.9278 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.3289 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.5301 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.0688 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.0096 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.3797 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.3041 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0659 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.767 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.9004 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.4567 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.6768 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4977 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.2902 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.6724 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.5397 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0854 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.9501 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.0262 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.2576 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.1887 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 179.9707 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.4682 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.3138 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.6178 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.4951 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.1125 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.7649 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -169.2551 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 10.6637 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 11.9256 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -168.1556 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.6792 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 1.2336 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.4014 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -178.6857 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.6241 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.2953 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.4549 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.6257 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0787 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.7811 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.0258 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.6766 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.197 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9478 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.5073 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.3479 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.1438 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.8734 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9987 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0185 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1858 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.8958 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.7969 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.1215 -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 0.248208D+01 0.630882D+01 0.210440D+02 x -0.564598D-01 -0.143506D+00 -0.478686D+00 y -0.222170D+01 -0.564700D+01 -0.188364D+02 z 0.110526D+01 0.280928D+01 0.937074D+01 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 0.449933D+03 0.666733D+02 0.741840D+02 aniso 0.565554D+03 0.838065D+02 0.932473D+02 xx 0.213829D+03 0.316862D+02 0.352556D+02 yx -0.340770D+02 -0.504969D+01 -0.561854D+01 yy 0.346880D+03 0.514023D+02 0.571927D+02 zx -0.300014D+02 -0.444575D+01 -0.494657D+01 zy -0.117724D+03 -0.174450D+02 -0.194101D+02 zz 0.789092D+03 0.116931D+03 0.130104D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.27208470 17.55708386 -2.55147371 9 -0.33586042 8.35083555 -11.61362642 9 5.54133243 16.67926428 -13.26286137 8 5.02424686 13.44783238 -5.87038756 1 3.23440124 13.21692873 -5.61059457 7 9.30413986 7.70215344 -9.20108822 7 9.09098209 11.07424470 -11.82774837 7 8.84477657 11.81754905 -9.37634882 7 3.66028896 21.29671951 -5.71783973 7 0.31301917 34.79981994 -2.01723307 6 9.36669877 8.60342973 -11.61707969 6 8.95874018 9.76544740 -7.84909752 6 8.28238053 14.41662474 -8.75289614 6 5.42605499 14.80438655 -8.16206555 6 3.79010285 13.69799559 -10.38559179 6 2.35490566 11.51029077 -10.00764907 6 1.04949910 10.46485543 -12.02512651 6 1.02882407 11.59202858 -14.41271178 6 2.51870819 13.69262448 -14.72054145 6 3.90275756 14.71904873 -12.81490886 6 4.78087956 17.51014929 -7.88734808 6 4.21459296 18.82517903 -5.69684730 6 3.55541685 20.49465880 -1.43211615 6 3.31291192 22.25284241 -3.38789980 6 2.68440046 24.94790236 -3.06043072 6 2.72136912 26.10249308 -0.67436104 6 2.11299052 28.63663347 -0.39789145 6 1.45351405 30.07604120 -2.52287979 6 1.42164037 28.94163462 -4.91814108 6 2.03469398 26.40711453 -5.17712997 6 0.82297485 32.68894784 -2.24524513 1 9.63068368 7.41188460 -13.25060808 1 8.77073389 9.89060789 -5.82450028 1 2.32680079 10.51997339 -8.22172198 1 -0.22141362 10.85888906 -15.86542265 1 4.74761382 18.63701720 -9.59369617 1 3.30872911 20.80814400 0.56758951 1 3.25410626 25.03576693 0.98909012 1 2.15285939 29.51430090 1.45003630 1 0.91617282 30.05400444 -6.55972243 1 2.01521837 25.52646826 -7.02227386 1 8.83625691 15.57680088 -10.35393981 1 9.35061933 14.97414772 -7.07871140 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.248208D+01 0.630882D+01 0.210440D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.248208D+01 0.630882D+01 0.210440D+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 0.449933D+03 0.666733D+02 0.741840D+02 aniso 0.565554D+03 0.838065D+02 0.932473D+02 xx 0.213824D+03 0.316854D+02 0.352548D+02 yx -0.308542D+02 -0.457212D+01 -0.508717D+01 yy 0.608415D+03 0.901579D+02 0.100314D+03 zx 0.277812D+02 0.411676D+01 0.458051D+01 zy 0.247888D+03 0.367331D+02 0.408711D+02 zz 0.527561D+03 0.781765D+02 0.869830D+02 ---------------------------------------------------------------------- Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\26-Jul-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Te st GenChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,2.159707981 2,5.3171579506,7.766358725\F,-0.1001249244,7.4728294299,1.2148231385\F ,2.9666032763,10.1742818463,4.8418220524\O,2.6281766529,5.914522075,5. 0469409868\H,1.6799644019,5.7503567258,4.9772429376\N,4.9751129396,6.1 052540371,1.5920925892\N,4.8688342701,8.1462338067,2.5678215408\N,4.70 35454454,7.1622214783,3.4945804854\N,1.8463112614,7.7034263571,8.78420 59535\N,-0.0695616315,9.159953058,16.0118577635\C,5.0305686706,7.46170 31465,1.4504455807\C,4.7607450867,5.9540232113,2.8838254991\C,4.379164 5515,7.4840434046,4.8658098652\C,2.8582006708,7.3169268766,5.154319546 5\C,2.0278149273,8.1214087001,4.0866195101\C,1.2803727835,7.4371663805 ,3.1221644634\C,0.621906949,8.1559611821,2.1358689343\C,0.6313069909,9 .5528487515,2.106912896\C,1.4074832725,10.1829305632,3.0472872277\C,2. 1090382138,9.5120430348,3.9991694826\C,2.4934329435,7.8297091579,6.492 9106378\C,2.1577035167,7.1064906364,7.6251445796\C,1.7452264451,5.4850 65385,9.4129207307\C,1.6273794449,6.8278880439,9.7819309606\C,1.270871 5584,7.3130355273,11.1280834569\C,1.2530987304,6.4548497251,12.2376683 691\C,0.9090543963,6.9260543074,13.4958238951\C,0.5750477204,8.2769551 316,13.6689509734\C,0.5954759061,9.1442166827,12.5668219949\C,0.941785 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Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 18 hours 10 minutes 23.4 seconds. Elapsed time: 0 days 4 hours 33 minutes 37.8 seconds. File lengths (MBytes): RWF= 2274 Int= 0 D2E= 0 Chk= 47 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 26 07:28:52 2023.